FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Vianco, PT AF Vianco, P. T. TI Understanding the Reliability of Solder Joints Used in Advanced Structural and Electronics Applications: Part 2-Reliability Performance Factors that directly affect solder joint reliability, including fatigue and growth of intermetallic compound reaction layers, were studied SO WELDING JOURNAL LA English DT Article DE Solder Joint Reliability; Intermetallic Compound Layer; Fatigue Properties ID TERNARY 95.5SN-3.9AG-0.6CU SOLDER; CREEP-BEHAVIOR; TEMPERATURE; COPPER AB Whether structural or electronic, all solder joints must provide the necessary level of reliability for the application. The Part 1 report examined the effects of filler metal properties and the soldering process on joint reliability. Filler metal solderability and mechanical properties, as well as the extent of base material dissolution and interface reactions that occur during the soldering process, were shown to affect reliability performance. The continuation of this discussion is presented in this Part 2 report, which highlights those factors that directly affect solder joint reliability. There is the growth of an intermetallic compound (IMC) reaction layer at the solder/base material interface by means of solid-state diffusion processes. In terms of mechanical response by the solder joint, fatigue remains the foremost concern for long-term performance. Thermal mechanical fatigue (TMF), a form of low-cycle fatigue (LCF), occurs when temperature cycling is combined with mismatched values of the coefficient of thermal expansion (CTE) between materials comprising the solder joint "system." Vibration environments give rise to high-cycle fatigue (HCF) degradation. Although accelerated aging studies provide valuable empirical data, too many variants of filler metals, base materials, joint geometries, and service environments are forcing design engineers to embrace computational modeling to predict the long-term reliability of solder joints. C1 [Vianco, P. T.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Vianco, PT (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM ptvianc@sandia.gov FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The author wishes to acknowledge the contributions of these persons of his nearly thirty years in soldering technology (alphabetical order): W. Buttry, R. Grant, J. Grazier, P. Hlava, A. Kilgo, B. McKenzie, M. Neilsen, J. Rejent, and G. Zender, as well as other, countless individuals, who in many ways supported the work performed, the results of which are reported here. The author also wishes to thank Brian Wroblewski for his careful review of the manuscript. Sandia is a multiprogram laboratory operated by Sandia Corp., a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 19 TC 0 Z9 0 U1 0 U2 0 PU AMER WELDING SOC PI MIAMI PA 550 N W LEJEUNE RD, MIAMI, FL 33126 USA SN 0043-2296 J9 WELD J JI Weld. J. PD MAR PY 2017 VL 96 IS 3 PG 12 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA EM5QE UT WOS:000395366600012 ER PT J AU Doubrawa, P Barthelmie, RJ Wang, H Churchfield, MJ AF Doubrawa, Paula Barthelmie, Rebecca J. Wang, Hui Churchfield, Matthew J. TI A stochastic wind turbine wake model based on new metrics for wake characterization SO WIND ENERGY LA English DT Article DE wind turbine wakes; meandering; large-eddy simulation; wake model ID ATMOSPHERIC STABILITY; TURBULENCE; TUNNEL; FARM AB Understanding the detailed dynamics of wind turbine wakes is critical to predicting the performance and maximizing the efficiency of wind farms. This knowledge requires atmospheric data at a high spatial and temporal resolution, which are not easily obtained from direct measurements. Therefore, research is often based on numerical models, which vary in fidelity and computational cost. The simplest models produce axisymmetric wakes and are only valid beyond the near wake. Higher-fidelity results can be obtained by solving the filtered Navier-Stokes equations at a resolution that is sufficient to resolve the relevant turbulence scales. This work addresses the gap between these two extremes by proposing a stochastic model that produces an unsteady asymmetric wake. The model is developed based on a large-eddy simulation (LES) of an offshore wind farm. Because there are several ways of characterizing wakes, the first part of this work explores different approaches to defining global wake characteristics. From these, a model is developed that captures essential features of a LES-generated wake at a small fraction of the cost. The synthetic wake successfully reproduces the mean characteristics of the original LES wake, including its area and stretching patterns, and statistics of the mean azimuthal radius. The mean and standard deviation of the wake width and height are also reproduced. This preliminary study focuses on reproducing the wake shape, while future work will incorporate velocity deficit and meandering, as well as different stability scenarios. Copyright (c) 2016 John Wiley & Sons, Ltd. C1 [Doubrawa, Paula; Barthelmie, Rebecca J.; Wang, Hui] Cornell Univ, Sibley Sch Mech & Aerosp Engn, Upson Hall, Ithaca, NY 14850 USA. [Churchfield, Matthew J.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Doubrawa, P (reprint author), Cornell Univ, Sibley Sch Mech & Aerosp Engn, Upson Hall, Ithaca, NY 14850 USA. EM pd343@cornell.edu FU U.S. Department of Energy [DE-EE0005379]; National Science Foundation [NSF 1464383]; Cooperative Research and Development Agreement [CRD-15-590] FX This work was partly funded by the U.S. Department of Energy DE-EE0005379, National Science Foundation NSF 1464383, and Cooperative Research and Development Agreement CRD-15-590. The authors appreciate the comments of the reviewers, which substantially improved the quality of the manuscript. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to so, for U.S. Government purposes. NR 28 TC 2 Z9 2 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1095-4244 EI 1099-1824 J9 WIND ENERGY JI Wind Energy PD MAR PY 2017 VL 20 IS 3 BP 449 EP 463 DI 10.1002/we.2015 PG 15 WC Energy & Fuels; Engineering, Mechanical SC Energy & Fuels; Engineering GA EL5CP UT WOS:000394639500005 ER PT J AU Guo, Y Parsons, T Dykes, K King, RN AF Guo, Y. Parsons, T. Dykes, K. King, R. N. TI A systems engineering analysis of three-point and four-point wind turbine drivetrain configurations SO WIND ENERGY LA English DT Article DE systems engineering; drivetrain design; sensitivity analysis; cost optimization AB This study compares the impact of drivetrain configuration on the mass and capital cost of a series of wind turbines ranging from 1.5MW to 5.0MW power ratings for both land-based and offshore applications. The analysis is performed with a new physics-based drivetrain analysis and sizing tool, Drive Systems Engineering (DriveSE), which is part of the Wind-Plant Integrated System Design & Engineering Model. DriveSE uses physics-based relationships to size all major drivetrain components according to given rotor loads simulated based on International Electrotechnical Commission design load cases. The model's sensitivity to input loads that contain a high degree of variability was analyzed. Aeroelastic simulations are used to calculate the rotor forces and moments imposed on the drivetrain for each turbine design. DriveSE is then used to size all of the major drivetrain components for each turbine for both three-point and four-point configurations. The simulation results quantify the trade-offs in mass and component costs for the different configurations. On average, a 16.7% decrease in total nacelle mass can be achieved when using a three-point drivetrain configuration, resulting in a 3.5% reduction in turbine capital cost. This analysis is driven by extreme loads and does not consider fatigue. Thus, the effects of configuration choices on reliability and serviceability are not captured. However, a first order estimate of the sizing, dimensioning and costing of major drivetrain components are made which can be used in larger system studies which consider trade-offs between subsystems such as the rotor, drivetrain and tower. Copyright (c) 2016 John Wiley & Sons, Ltd. C1 [Guo, Y.; Parsons, T.; Dykes, K.; King, R. N.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Parsons, T.] Colorado Sch Mines, Dept Mech Engn, 1500 Illinois St, Golden, CO 80401 USA. [King, R. N.] Univ Colorado, Dept Mech Engn, 1111 Engn Dr,UCB 427, Boulder, CO 80309 USA. RP Guo, Y (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM yi.guo@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; DOE Office of Energy Efficiency and Renewable Energy, Wind and Water Power Technologies Office FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. Funding for the work was provided by the DOE Office of Energy Efficiency and Renewable Energy, Wind and Water Power Technologies Office. NR 29 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1095-4244 EI 1099-1824 J9 WIND ENERGY JI Wind Energy PD MAR PY 2017 VL 20 IS 3 BP 537 EP 550 DI 10.1002/we.2022 PG 14 WC Energy & Fuels; Engineering, Mechanical SC Energy & Fuels; Engineering GA EL5CP UT WOS:000394639500011 ER PT J AU von der Heyden, BP Roychoudhury, AN Tyliszczak, T Myneni, SCB AF von der Heyden, Bjorn P. Roychoudhury, Alakendra N. Tyliszczak, Tolek Myneni, Satatish C. B. TI Investigating nanoscale mineral compositions: Iron L-3-edge spectroscopic evaluation of iron oxide and oxy-hydroxide coordination SO AMERICAN MINERALOGIST LA English DT Article DE Fe; iron; L-edge; XANES; iron oxide; iron oxy-hydroxide; ferrihydrite ID X-RAY-ABSORPTION; MOLECULAR-ORBITAL CALCULATIONS; TRANSITION-METAL COMPOUNDS; ELECTRONIC-STRUCTURE; L-EDGE; 6-LINE FERRIHYDRITE; POWDER DIFFRACTION; AQUATIC COLLOIDS; FE-O; MICROSCOPY AB The iron (Fe) L-2,L-3-edge X-ray absorption near-edge structure (XANES) spectrum is sensitive to the local coordination environment around the Fe metal center, making it a useful probe for understanding Fe mineral speciation. The two dominant spectral peaks in the Fe L-3-edge are parameterized according to the difference in the energy position (Delta eV), and the quotient (intensity ratio) of the two peaks' maxima. Variations in the Delta eV value are strongly linked to factors that impact on the strength of the ligand field (e.g., Fe valence state, coordination number, and the nature of ligand bonding). The intensity ratio is affected by the strength of the ligand field and by the composition of the resultant molecular orbitals. The Fe valence state also strongly affects the intensity ratio, and an intensity ratio equal to one can be used to distinguish between Fe2+ and Fe3+ minerals. The effects of polyhedral distortion on the magnitudes of Delta eV and intensity ratio values were tested by considering the Fe oxide and - oxyhydroxide mineral system, in which ligand effects are limited to the differences between the oxygen and hydroxyl ligands. In this system, the distribution of Fe oxide and - oxy-hydroxide minerals on a Delta eV vs. intensity ratio two-parameter plot could be explained by considering the Fe valence state, the ligand chemistry and the site symmetry of the Fe polyhedra. Furthermore, the Delta eV and intensity ratio values were found to be anti-correlated with respect to the various distortion measures considered in this study (e.g., polyhedral volume distortion percentage). This two-parameter plot is thus presented as a standard-less phase-specific identification tool for use in Fe speciation studies, applicable to both natural systems (e.g., aerosols, aquatic colloids) as well as to engineered systems (e.g., nanoparticle synthesis). A major advantage of this technique is that it is applicable to both crystalline and poorly crystalline phases, thus enhancing our ability to study amorphous and nano-crystalline phases that are typically difficult to characterize using X-ray diffraction techniques. C1 [von der Heyden, Bjorn P.; Roychoudhury, Alakendra N.] Univ Stellenbosch, Dept Earth Sci, Private Bag X1, ZA-7602 Stellenbosch, South Africa. [Myneni, Satatish C. B.] Princeton Univ, Dept Geosci, Princeton, NJ 08544 USA. [Tyliszczak, Tolek] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP von der Heyden, BP (reprint author), Univ Stellenbosch, Dept Earth Sci, Private Bag X1, ZA-7602 Stellenbosch, South Africa. EM bvon@sun.ac.za FU NRF, South Africa (Blue Skies Program); Stellenbosch University VR(R) fund; NSF; U.S.-DOE; Princeton University FX This research is supported by grants from NRF, South Africa (Blue Skies Program), Stellenbosch University VR(R) fund, NSF (chemical sciences), U.S.-DOE (B.E.S. and S.B.R.), and Princeton University. The authors thank the support staff at the Advanced Light Source for helping with data collection and sample preparation and L. Barbour for his help with the crystallographic program XSeed. NR 81 TC 0 Z9 0 U1 3 U2 3 PU MINERALOGICAL SOC AMER PI CHANTILLY PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA SN 0003-004X EI 1945-3027 J9 AM MINERAL JI Am. Miner. PD MAR PY 2017 VL 102 IS 3 BP 674 EP 685 DI 10.2138/am-2017-5805 PG 12 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA EO4HY UT WOS:000396657200016 ER PT J AU Xu, WQ Elliott, SR AF Xu, Wenqin Elliott, Steven R. TI Solar axion search technique with correlated signals from multiple detectors SO ASTROPARTICLE PHYSICS LA English DT Article DE Solar axions; Solid state detectors; Dark matter; Coherent Bragg-Primakoff conversion ID COHERENT PRIMAKOFF CONVERSION; STRONG CP PROBLEM; BRAGG SCATTERING; HPGE DETECTORS; INVARIANCE; BOUNDS; DECAY; PSEUDOPARTICLES; CONSERVATION; LIKELIHOOD AB The coherent Bragg scattering of photons converted from solar axions inside crystals would boost the signal for axion-photon coupling enhancing experimental sensitivity for these hypothetical particles. Knowledge of the scattering angle of solar axions with respect to the crystal lattice is required to make theoretical predications of signal strength. Hence, both the lattice axis angle within a crystal and the absolute angle between the crystal and the Sun must be known. In this paper, we examine how the experimental sensitivity changes with respect to various experimental parameters. We also demonstrate that, in a multiple-crystal setup, knowledge of the relative axis orientation between multiple crystals can improve the experimental sensitivity, or equivalently, relax the precision on the absolute solar angle measurement. However, if absolute angles of all crystal axes are measured, we find that a precision of 2 degrees - 4 degrees will suffice for an energy resolution of sigma(E) = 0.04E and a flat background. Finally, we also show that, given a minimum number of detectors, a signal model averaged over angles can substitute for precise crystal angular measurements, with some loss of sensitivity. (C) 2017 Elsevier B.V. All rights reserved. C1 [Xu, Wenqin; Elliott, Steven R.] Los Alamos Natl Lab, Div Phys, Los Alamos, NM 87544 USA. [Xu, Wenqin] Univ South Dakota, Dept Phys, Vermillion, SD 57069 USA. RP Xu, WQ (reprint author), Los Alamos Natl Lab, Div Phys, Los Alamos, NM 87544 USA.; Xu, WQ (reprint author), Univ South Dakota, Dept Phys, Vermillion, SD 57069 USA. EM Wenqin.Xu@usd.edu OI Xu, Wenqin/0000-0002-5976-4991 FU U.S. Department of Energy through the Los Alamos National Laboratory, Laboratory-Directed Research and Development Program FX This work was supported by the U.S. Department of Energy through the Los Alamos National Laboratory, Laboratory-Directed Research and Development Program. We thank Richard J. Creswick for useful discussions on the modeling of axion signals in HPGe detectors and Chenkun Wang for useful discussions on the statistical methods. We thank John F. Wilkerson, Jason Detwiler, and Christopher O'Shaughnessy for reading the manuscript and providing valuable comments. Computations supporting this project were in part performed on High Performance Computing systems at the University of South Dakota. NR 58 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-6505 EI 1873-2852 J9 ASTROPART PHYS JI Astropart Phys. PD MAR PY 2017 VL 89 BP 39 EP 50 DI 10.1016/j.astropartphys.2017.01.008 PG 12 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EM9EP UT WOS:000395614500006 ER PT J AU Um, ES Kim, SS Fu, HH AF Um, Evan Schankee Kim, Seung-Sep Fu, Haohuan TI A tetrahedral mesh generation approach for 3D marine controlled-source electromagnetic modeling SO COMPUTERS & GEOSCIENCES LA English DT Article DE Marine electromagnetic geophysics; Finite element modeling; Parallel computing ID SIMULATION AB 3D finite-element (FE) mesh generation is a major hurdle for marine controlled-source electromagnetic (CSEM) modeling. In this paper, we present a FE discretization operator (FEDO) that automatically converts a 3D finite difference (FD) model into reliable and efficient tetrahedral FE meshes for CSEM modeling. FEDO sets up wireframes of a background seabed model that precisely honors the seafloor topography. The wireframes are then partitioned into multiple regions. Outer regions of the wireframes are discretized with coarse tetrahedral elements whose maximum size is as large as a skin depth of the regions. We demonstrate that such coarse meshes can produce accurate FE solutions because numerical dispersion errors of tetrahedral meshes do not accumulate but oscillates. In contrast, central regions of the wireframes are discretized with fine tetrahedral elements to describe complex geology in detail. The conductivity distribution is mapped from FD to FE meshes in a volume-averaged sense. To avoid excessive mesh refinement around receivers, we introduce an effective receiver size. Major advantages of FEDO are summarized as follow. First, FEDO automatically generates reliable and economic tetrahedral FE meshes without adaptive meshing or interactive CAD workflows. Second, FEDO produces FE meshes that precisely honor the boundaries of the seafloor topography. Third, FEDO derives multiple sets of FE meshes from a given FD model. Each FE mesh is optimized for a different set of sources and receivers and is fed to a subgroup of processors on a parallel computer. This divide and conquer approach improves the parallel scalability of the FE solution. Both accuracy and effectiveness of FEDO are demonstrated with various CSEM examples. C1 [Um, Evan Schankee] Lawrence Berkeley Natl Lab, Earth & Environm Sci, Berkeley, CA USA. [Kim, Seung-Sep] Chungnam Natl Univ, Geol & Earth Environm Sci, Daejeon, South Korea. [Fu, Haohuan] Tsinghua Univ, Minist Educ, Key Lab Earth Syst Modeling, Beijing, Peoples R China. [Fu, Haohuan] Ctr Earth Syst Sci, Beijing, Peoples R China. [Fu, Haohuan] Natl Supercomp Ctr Wuxi, Wuxi, Peoples R China. RP Fu, HH (reprint author), Tsinghua Univ, Minist Educ, Key Lab Earth Syst Modeling, Beijing, Peoples R China.; Fu, HH (reprint author), Ctr Earth Syst Sci, Beijing, Peoples R China.; Fu, HH (reprint author), Natl Supercomp Ctr Wuxi, Wuxi, Peoples R China. EM evanum@gmail.com; seungsep@cnu.ac.kr; haohuan@tsinghua.edu.cn FU National Natural Science Foundation of China [61303003, 41374113]; Korea National Research Foundation of the Ministry of Science, ICT and Future Planning [NRF-2013R1A1A1076071, NRF-2012M2A8A5007440] FX This work was supported in part by National Natural Science Foundation of China (Grant No. 61303003 and 41374113). S.S.K acknowledges support from Korea National Research Foundation of the Ministry of Science, ICT and Future Planning (Grant No. NRF-2013R1A1A1076071 and NRF-2012M2A8A5007440). This work benefited from the constructive comments of Colin Farquharson and three anonymous reviewers. NR 13 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0098-3004 EI 1873-7803 J9 COMPUT GEOSCI-UK JI Comput. Geosci. PD MAR PY 2017 VL 100 BP 1 EP 9 DI 10.1016/j.cageo.2016.11.007 PG 9 WC Computer Science, Interdisciplinary Applications; Geosciences, Multidisciplinary SC Computer Science; Geology GA EK6WU UT WOS:000394067500001 ER PT J AU Kayler, Z Keitel, C Jansen, K Gessler, A AF Kayler, Zachary Keitel, Claudia Jansen, Kirstin Gessler, Arthur TI Experimental evidence of two mechanisms coupling leaf-level C assimilation to rhizosphere CO2 release SO ENVIRONMENTAL AND EXPERIMENTAL BOTANY LA English DT Article DE Speed of link; Phloem transport; Soil respiration; Pressure concentration wave; Carbon isotope; Rhizosphere ID TERRESTRIAL ECOSYSTEMS; PHLOEM; SOIL; PLANT; PHOTOSYNTHESIS; TRANSPORT; ECOLOGY; XYLEM; TREES; ALLOCATION AB The time span needed for carbon fixed by plants to induce belowground responses of root and rhizosphere microbial metabolic processing is of high importance for quantifying the coupling between plant canopy physiology and soil biogeochemistry, but recent observations of a rapid link cannot be explained by new assimilate transport by phloem mass flow alone. We performed (CO2)-C-13 labeling experiments designed to test if belowground respiration response to photosynthesis is faster than the arrival of new assimilates and to shed light on potential mechanisms. We provide experimental evidence that at least two mechanisms are employed by plants to couple rhizosphere respiration to canopy assimilation. We observed a fast increase of belowground respiration with the onset of photosynthesis, which we assume is induced by pressure concentration waves travelling through the phloem. A second, much later occurring, peak in respiration is fueled by new assimilates labeled with C-13. Plants and the rhizosphere are thus more tightly coupled than previously thought. Ultimately, the addition of a faster assimilate delivery mechanism to our conceptual framework of ecosystem dynamics will lead to a better understanding of belowground carbon and nutrient cycling and subsequent ecosystem response to disturbance and environmental stress. Published by Elsevier B.V. C1 [Kayler, Zachary; Jansen, Kirstin; Gessler, Arthur] Leibniz Ctr Agr Landscape Res ZALF, Inst Landscape Biogeochem, Eberswalderstr 84, D-15374 Muncheberg, Germany. [Kayler, Zachary] US Forest Serv, USDA, Northern Res Stn, Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Keitel, Claudia] Univ Sydney, Sch Life & Environm Sci, Fac Agr & Environm, Ctr Carbon Water & Food, 380 Werombi Rd, Camden, NSW 2570, Australia. [Jansen, Kirstin] Leuphana Univ Lueneburg, Inst Ecol, Scharnhorststr 1, D-21335 Luneburg, Germany. [Gessler, Arthur] Berlin Brandenburg Inst Adv Biodivers Res BBIB, D-14915 Berlin, Germany. [Gessler, Arthur] Swiss Fed Inst Forest Snow & Landscape Res WSL, Long Term Forest Ecosyst Res LWF, Zurcherstr 111, CH-8903 Birmensdorf, Switzerland. RP Kayler, Z (reprint author), Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, 7000 East Ave, Livermore, CA 94550 USA. EM zkayler@fs.fed.us NR 31 TC 0 Z9 0 U1 3 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0098-8472 EI 1873-7307 J9 ENVIRON EXP BOT JI Environ. Exp. Bot. PD MAR PY 2017 VL 135 BP 21 EP 26 DI 10.1016/j.envexpbot.2016.12.002 PG 6 WC Plant Sciences; Environmental Sciences SC Plant Sciences; Environmental Sciences & Ecology GA EK7AK UT WOS:000394077600003 ER PT J AU Erickson, KA Scott, BL Kiplinger, JL AF Erickson, Karla A. Scott, Brian L. Kiplinger, Jaqueline L. TI Ca(BH4)(2) as a simple tool for the preparation of thorium and uranium metallocene borohydride complexes: First synthesis and crystal structure of (C5Me5)(2)Th(eta(3)-H3BH)(2) SO INORGANIC CHEMISTRY COMMUNICATIONS LA English DT Article DE Borohydride; Thorium; Uranium; Pentamethylcylopentadienyl; X-ray crystallography ID HYDRIDE COMPLEXES; F-ELEMENT; CYCLOOCTATETRAENE; PHENYLSILANE; REACTIVITY; REDUCTION; CHEMISTRY AB Calcium borohydride allows for the high-yielding synthesis of (C5Me5)(2)An(eta(3)-H3BH)(2) (An = Th, U) by reaction with (C5Me5)(2)AnCl(2) (An = Th, U). While a preparative synthesis of (C5Me5)(2)U(eta(3)-H3BH)(2) has been previously reported in the literature using K(C5Me5) and U(BH4)(4), the use of Ca(BH4)(2) is higher yielding and mild. Full characterization of the novel compound (C5Me5)(2)Th(eta 3-H3BH)(2) is presented. (C) 2017 Elsevier B.V. All rights reserved. C1 [Erickson, Karla A.; Scott, Brian L.; Kiplinger, Jaqueline L.] Los Alamos Natl Lab, Mail Stop J514, Los Alamos, NM 87545 USA. RP Kiplinger, JL (reprint author), Los Alamos Natl Lab, Mail Stop J514, Los Alamos, NM 87545 USA. EM kiplinger@lanl.gov FU U.S. Department of Energy through the LANL G. T. Seaborg Institute for Transactinium Science (Postdoctoral Fellowship); LANL LDRD Program; National Nuclear Security Administration of U.S. Department of Energy [DE-AC52-06NA25396] FX For financial support of this work, we acknowledge the U.S. Department of Energy through the LANL G. T. Seaborg Institute for Transactinium Science (Postdoctoral Fellowship to K.A.E.) and the LANL LDRD Program. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of U.S. Department of Energy (contract DE-AC52-06NA25396). NR 17 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1387-7003 EI 1879-0259 J9 INORG CHEM COMMUN JI Inorg. Chem. Commun. PD MAR PY 2017 VL 77 BP 44 EP 46 DI 10.1016/j.inoche.2017.01.019 PG 3 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EM9DG UT WOS:000395610900011 ER PT J AU Herrou, J Willett, JW Czyz, DM Babnigg, G Kim, Y Crosson, S AF Herrou, Julien Willett, Jonathan W. Czyz, Daniel M. Babnigg, Gyorgy Kim, Youngchang Crosson, Sean TI Conserved ABC Transport System Regulated by the General Stress Response Pathways of Alpha- and Gammaproteobacteria SO JOURNAL OF BACTERIOLOGY LA English DT Article DE Alphaproteobacteria; general stress response; EcfG; lithium; sigma factor; ABC transporter; RpoS; YehZ; YehZYXW ID SOLUTES GLYCINE BETAINE; BINDING PROTEIN OPUAC; COMPATIBLE SOLUTES; ESCHERICHIA-COLI; BRUCELLA-ABORTUS; BACILLUS-SUBTILIS; LIGAND-BINDING; SINORHIZOBIUM-MELILOTI; CRYSTAL-STRUCTURE; STRUCTURAL BASIS AB Brucella abortus sigma(E1) is an EcfG family sigma factor that regulates the transcription of dozens of genes in response to diverse stress conditions and is required for maintenance of chronic infection in a mouse model. A putative ATP-binding cassette transporter operon, bab1_0223-bab1_0226, is among the most highly activated gene sets in the sigma(E1) regulon. The proteins encoded by the operon resemble quaternary ammonium-compatible solute importers but are most similar in sequence to the broadly conserved YehZYXW system, which remains largely uncharacterized. Transcription of yehZYXW is activated by the general stress sigma factor sigma(S) in Enterobacteriaceae, which suggests a functional role for this transport system in bacterial stress response across the classes Alphaproteobacteria and Gammaproteobacteria. We present evidence that B. abortus YehZYXW does not function as an importer of known compatible solutes under physiological conditions and does not contribute to the virulence defect of a sigma(E1)- null strain. The sole in vitro phenotype associated with genetic disruption of this putative transport system is reduced growth in the presence of high Li+ ion concentrations. A crystal structure of B. abortus YehZ revealed a class II periplasmic binding protein fold with significant structural homology to Archaeoglobus fulgidus ProX, which binds glycine betaine. However, the structure of the YehZ ligand-binding pocket is incompatible with high-affinity binding to glycine betaine. This is consistent with weak measured binding of YehZ to glycine betaine and related compatible solutes. We conclude that YehZYXW is a conserved, stress-regulated transport system that is phylogenetically and functionally distinct from quaternary ammonium-compatible solute importers. IMPORTANCE Brucella abortus sigma(E1) regulates transcription in response to stressors encountered in its mammalian host and is necessary for maintenance of chronic infection in a mouse model. The functions of the majority of genes regulated by sigma(E1) remain undefined. We present a functional/structural analysis of a conserved putative membrane transport system (YehZYXW) whose expression is strongly activated by sigma(E1). Though annotated as a quaternary ammonium osmolyte uptake system, experimental physiological studies and measured ligand-binding properties of the periplasmic binding protein (PBP), YehZ, are inconsistent with this function. A crystal structure of B. abortus YehZ provides molecular insight into differences between bona fide quaternary ammonium osmolyte importers and YehZ-related proteins, which form a distinct phylogenetic and functional group of PBPs. C1 [Herrou, Julien; Willett, Jonathan W.; Czyz, Daniel M.; Crosson, Sean] Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA. [Herrou, Julien; Willett, Jonathan W.; Czyz, Daniel M.; Crosson, Sean] Univ Chicago, Howard Taylor Ricketts Lab, Chicago, IL 60637 USA. [Babnigg, Gyorgy; Kim, Youngchang] Argonne Natl Lab, Argonne, IL 60439 USA. [Crosson, Sean] Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA. RP Crosson, S (reprint author), Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA. EM scrosson@uchicago.edu FU NIH-NIAID [U19AI107792, R01AI107159]; NIH Ruth Kirschstein Postdoctoral Fellowship [F32 GM109661] FX This project was supported by federal funds from NIH-NIAID (grant numbers U19AI107792 and R01AI107159 to S.C.). J.W.W. is supported by NIH Ruth Kirschstein Postdoctoral Fellowship F32 GM109661. NR 64 TC 0 Z9 0 U1 2 U2 2 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0021-9193 EI 1098-5530 J9 J BACTERIOL JI J. Bacteriol. PD MAR PY 2017 VL 199 IS 5 AR UNSP e00746-16 DI 10.1128/JB.00746-16 PG 18 WC Microbiology SC Microbiology GA EL1CZ UT WOS:000394359400003 ER PT J AU Skupien, GM Andrews, KM AF Skupien, Gregory M. Andrews, Kimberly M. TI Factors Influencing the Abundance of American Alligators (Alligator mississippiensis) on Jekyll Island, Georgia, USA SO JOURNAL OF HERPETOLOGY LA English DT Article ID MULTIMODEL INFERENCE; BEHAVIORAL ECOLOGY; MODEL SELECTION; UNITED-STATES; COUNTS; TEXAS AB Long-term management of American Alligator (Alligator mississippiensis) populations necessitates a more detailed understanding of the species' ecology in human-dominated areas. We conducted a 3-yr monitoring program of American Alligators on Jekyll Island, Georgia, USA, to investigate seasonal fluctuations in abundance and the abiotic and biotic (habitat) factors influencing American Alligator abundance in human-made stormwater lagoons. We conducted monthly daytime and evening spotlight surveys from April 2011 to September 2014. Spotlight counts yielded more accurate estimates of abundance. We observed American Alligators using human-made stormwater lagoons throughout the year; however, we observed significantly fewer individuals in the winter season (November-February) than in the mating (March-June) and nesting (July-October) seasons. We collected data on lagoon salinity, lagoon area, percentage of shoreline vegetation, and distance to nearest lagoon. We used the second-order Akaike Information Criterion with a correction for finite sample sizes and subsequent model averaging techniques to examine the relationship between these factors and American Alligator abundance. We found lagoon area to be the most important predictor of abundance relative to the other three independent variables. Salinity was negatively related to American Alligator abundance. Vegetation and distance to nearest lagoon were significant and positively correlated, although ranked lower in our abundance models. Elucidation of these biological trends will allow land managers to better predict when and where human-alligator encounters may occur. In addition, these data may provide developers with valuable information on how to construct stormwater lagoons to promote or discourage lagoon colonization by American Alligators. C1 [Skupien, Gregory M.] Univ Georgia, Odum Sch Ecol, 140 E Green St, Athens, GA 30602 USA. [Andrews, Kimberly M.] Jekyll Isl Author, Georgia Sea Turtle Ctr, 100 James Rd, Jekyll Isl, GA USA. [Andrews, Kimberly M.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC USA. RP Skupien, GM (reprint author), Univ Georgia, Odum Sch Ecol, 140 E Green St, Athens, GA 30602 USA. EM gregory.skupien@gmail.com; andrews@srel.uga.edu FU Department of Energy [DE-FC09-07SR22506]; Office of Ocean and Coastal Resource Management (OCRM), National Oceanic and Atmospheric Administration (NOAA) FX This research was conducted under grant NA12NOS4190171 to the Georgia Department of Natural Resources (GA DNR) from the Office of Ocean and Coastal Resource Management (OCRM), National Oceanic and Atmospheric Administration (NOAA). The statements, findings, conclusions, and recommendations are those of the authors and do not necessarily reflect the views of GA DNR, OCRM, or NOAA. Partial support for sample collection and manuscript preparation was provided by the Department of Energy under DE-FC09-07SR22506 to the University of Georgia Research Foundation. All methods were conducted under state permit (GA DNR 29-WJH-14-201) in accordance to protocols approved by the University of Georgia Institutional Animal Care and Use Committee (Animal Use Protocol A2012 07-025-A2). We thank T. Norton, R. Horan, D. Zailo, J. Colbert, R. Bauer, and many others for help with project design and fieldwork. We thank T. Tuberville and L. Larson for comments and contributions to this manuscript. NR 27 TC 0 Z9 0 U1 0 U2 0 PU SOC STUDY AMPHIBIANS REPTILES PI ST LOUIS PA C/O ROBERT D ALDRIDGE, ST LOUIS UNIV, DEPT BIOLOGY, 3507 LACLEDE, ST LOUIS, MO 63103 USA SN 0022-1511 EI 1937-2418 J9 J HERPETOL JI J. Herpetol. PD MAR PY 2017 VL 51 IS 1 BP 89 EP 94 DI 10.1670/15-163 PG 6 WC Zoology SC Zoology GA EK3AF UT WOS:000393797600012 ER PT J AU Olson, GL AF Olson, Gordon L. TI Gray and multigroup radiation transport through 3D binary stochastic media with different sphere radii distributions SO JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER LA English DT Article DE stochastic media; radiation transport; gray transport; multigroup transport ID MATERIAL TEMPERATURE; MODELS; DIFFUSION; GREY; EQUATIONS; P-1 AB Gray and multigroup radiation is transported through 3D media consisting of spheres randomly placed in a uniform background. Comparisons are made between using constant radii spheres and three different distributions of sphere radii. Because of the computational cost of 3D calculations, only the lowest angle order, n=1, is tested. If the mean chord length is held constant, using different radii distributions makes little difference. This is true for both gray and multigroup solutions. 3D transport solutions are compared to 2D and 1D solutions with the same mean chord lengths. 2D disk and 3D sphere media give solutions that are nearly identical while 1D slab solutions are fundamentally different. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Olson, Gordon L.] Los Alamos Natl Lab, Computat Phys & Methods Grp CCS 2, 5 Foxglove Circle, Madison, WI 53717 USA. RP Olson, GL (reprint author), Los Alamos Natl Lab, Computat Phys & Methods Grp CCS 2, 5 Foxglove Circle, Madison, WI 53717 USA. EM olson99gl@gmail.com NR 16 TC 0 Z9 0 U1 0 U2 0 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0022-4073 EI 1879-1352 J9 J QUANT SPECTROSC RA JI J. Quant. Spectrosc. Radiat. Transf. PD MAR PY 2017 VL 189 BP 243 EP 248 DI 10.1016/j.jqsrt.2016.12.003 PG 6 WC Optics; Spectroscopy SC Optics; Spectroscopy GA EK6UJ UT WOS:000394060900025 ER PT J AU Ristova, MM Yu, KM AF Ristova, Mimoza M. Yu, Kin Man TI Surface modification of NiCdO barrier layer in complex photoanodes and TiO2 protective coating for efficient and stabile water dissociation SO JOURNAL OF SOLID STATE ELECTROCHEMISTRY LA English DT Article ID CHEMICAL BATH DEPOSITION; SOLAR-ENERGY; OXIDATION; FILMS; ARRAYS AB This work presents a follow-up research of our previously published work. Herein, the photocatalytic performance of a nanostructured CdZnO/NiCdO composite photoanode has been improved by intercalation of Cu catalyst atoms in the electron barrier layer of NiyCd1-yO surface by an ion exchange process. As a result, the photocurrent yield increased by 29 % at +1 V potential against Ag/AgCl. This phenomenon was tentatively attributed to the increased electron concentration and/or interaction of the Cu3d electrons with the mid-energy valence electrons. To the contrary, the introduction of Ag, Co, and Ni deteriorated the photocatalytic performance. The corrosion challenges were assessed during 50 cycles of voltammetry. The background of the degradation/photocorrosion was studied with SEM, EDX, and XPS analysis. To combat the photocorrosion, the photoanodes were coated with TiO2 protective nanolayers of different thickness. The results for the photocurrent stability at a constant potential of +1 V showed that 9 nm TiO2 coating improved the durability of the photoanode on account of a photocurrent decrease for about 50 %. XPS studies proved that the degradation/corrosion changes on the photoanode's surface could be associated with an irreversible electrochemical oxidation of CdO into CdO2. C1 [Ristova, Mimoza M.; Yu, Kin Man] Lawrence Berkeley Natl Lab, Solar Energy Mat Div, 1 Cyclotron Rd,B2, Berkeley, CA 94720 USA. [Ristova, Mimoza M.] Univ Skopje, Inst Phys, Fac Nat Sci & Math, Arhimedova 10, Skopje 1000, Macedonia. [Yu, Kin Man] City Univ Hong Kong, Dept Phys & Mat Sci, Kowloon Tong, Hong Kong, Peoples R China. RP Ristova, MM (reprint author), Lawrence Berkeley Natl Lab, Solar Energy Mat Div, 1 Cyclotron Rd,B2, Berkeley, CA 94720 USA.; Ristova, MM (reprint author), Univ Skopje, Inst Phys, Fac Nat Sci & Math, Arhimedova 10, Skopje 1000, Macedonia. EM mima.ristova@gmail.com FU Office of Science, Office of Basic Energy Sciences, Materials Sciences, and Engineering Division of the U.S. Department of Energy [DE-AC02-05CH11231]; Fulbright Visiting Scholar Program at the US Department of State [68130116] FX This work was performed at the EMAT, LBNL and was supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences, and Engineering Division of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Dr. Ristova kindly expresses her gratitude to the Fulbright Visiting Scholar Program at the US Department of State for supporting her stay/research at the Lawrence Berkeley National Laboratory, Grant No. 68130116 during entire 2014. We kindly thank Wei Zhu for RF sputtering of the profiles, Francesca M. Toma for the XPS spectra and Douglas Detert for our fruitful discussions, all affiliated to LBNL 2014. NR 37 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1432-8488 EI 1433-0768 J9 J SOLID STATE ELECTR JI J. Solid State Electrochem. PD MAR PY 2017 VL 21 IS 3 BP 803 EP 812 DI 10.1007/s10008-016-3398-x PG 10 WC Electrochemistry SC Electrochemistry GA EL1KP UT WOS:000394379600019 ER PT J AU Bhattacharya, P Heiden, ZM Wiedner, ES Raugei, S Piro, NA Kassel, WS Bullock, RM Mock, MT AF Bhattacharya, Papri Heiden, Zachariah M. Wiedner, Eric S. Raugei, Simone Piro, Nicholas A. Kassel, W. Scott Bullock, R. Morris Mock, Michael T. TI Ammonia Oxidation by Abstraction of Three Hydrogen Atoms from a Mo-NH3 Complex SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID COUPLED ELECTRON-TRANSFER; NITRIDO-COMPLEX; MOLECULAR DINITROGEN; CATALYTIC-REDUCTION; MOLYBDENUM; NITROGEN; DENSITY; BEARING; AMIDE; THERMOCHEMISTRY AB We report ammonia oxidation by homolytic cleavage of all three H atoms from a [Mo-NH3](+) complex using the 2,4,6-tri-tert-butylphenoxyl radical to yield a Mo-alkylimido ([Mo=NR](+)) complex (R = 2,4,6-tri-tert-butylcyclohexa-2,5-dien-1-one). Chemical reduction of [Mo=NR](+) generates a terminal Mo equivalent to N nitride complex upon N-C bond cleavage, and a [Mo=NH](+) complex is formed by protonation of the nitride. Computational analysis describes the energetic profile for the stepwise removal of three H atoms from [Mo-NH3](+) and formation of [Mo=NR](+). C1 [Bhattacharya, Papri; Wiedner, Eric S.; Raugei, Simone; Bullock, R. Morris; Mock, Michael T.] Pacific Northwest Natl Lab, Ctr Mol Electrocatalysis, POB 999, Richland, WA 99352 USA. [Heiden, Zachariah M.] Washington State Univ, Dept Chem, Pullman, WA 99164 USA. [Piro, Nicholas A.; Kassel, W. Scott] Villanova Univ, Dept Chem, Villanova, PA 19085 USA. RP Mock, MT (reprint author), Pacific Northwest Natl Lab, Ctr Mol Electrocatalysis, POB 999, Richland, WA 99352 USA. EM michael.mock@pnnl.gov FU Center for Molecular Electrocatalysis; U.S. Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences; DOE's Office of Biological and Environmental Research; National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory FX This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences. EPR and mass spectrometry experiments were performed using EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. The authors thank Dr. Eric D. Walter and Dr. Rosalie Chu for EPR and mass spectroscopy analysis, respectively. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory. Pacific Northwest National Laboratory is operated by Battelle for the U.S. DOE. NR 49 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD MAR 1 PY 2017 VL 139 IS 8 BP 2916 EP 2919 DI 10.1021/jacs.7b00002 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EM7LO UT WOS:000395493400015 PM 28166403 ER PT J AU Cui, F Dou, LT Yang, Q Yu, Y Niu, ZQ Sun, YC Liu, H Dehestani, A Schierle-Arndt, K Yang, PD AF Cui, Fan Dou, Letian Yang, Qin Yu, Yi Niu, Zhiqiang Sun, Yuchun Liu, Hao Dehestani, Ahmad Schierle-Arndt, Kerstin Yang, Peidong TI Benzoin Radicals as Reducing Agent for Synthesizing Ultrathin Copper Nanowires SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID ELECTRON-SPIN-RESONANCE; LARGE-SCALE SYNTHESIS; TRANSPARENT CONDUCTORS; HIGH-PERFORMANCE; SPECTRA; GROWTH; NETWORKS; DRIVEN; WIRES; FILMS AB In this work, we report a new, general synthetic approach that uses heat driven benzoin radicals to grow ultrathin copper nanowires with tunable diameters. This is the first time carbon organic radicals have been used as a reducing agent in metal nanowire synthesis. In-situ temperature dependent electron paramagnetic resonance (EPR) spectroscopic studies show that the active reducing agent is the free radicals produced by benzoins under elevated temperature. Furthermore, the reducing power of benzoin can be readily tuned by symmetrically decorating functional groups on the two benzene rings. When the aromatic rings are modified with electron donating (withdrawing) groups, the reducing power is promoted (suppressed). The controllable reactivity gives the carbon organic radical great potential as a versatile reducing agent that can be generalized in other metallic nanowire syntheses. C1 [Cui, Fan; Dou, Letian; Yang, Qin; Yu, Yi; Niu, Zhiqiang; Sun, Yuchun; Liu, Hao; Yang, Peidong] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Yang, Peidong] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Cui, Fan; Dou, Letian; Niu, Zhiqiang; Dehestani, Ahmad; Schierle-Arndt, Kerstin; Yang, Peidong] BASF Corp, Calif Res Alliance CARA, Berkeley, CA 94720 USA. [Cui, Fan; Dou, Letian; Yu, Yi; Niu, Zhiqiang; Yang, Peidong] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Yang, PD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Yang, PD (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Yang, PD (reprint author), BASF Corp, Calif Res Alliance CARA, Berkeley, CA 94720 USA.; Yang, PD (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM p_yang@berkeley.edu FU MRSEC Program of the NSF [DMR 1121053]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; BASF Corporation [84428967]; NSF FX The authors gratefully thank Dr. B. Wu and Prof. G. Stucky for the facility support at UC Santa Barbara, Dr. R. Larson for the help in the benzoin derivative syntheses, Prof. K. Lakshmi for helpful discussion in EPR measurements and Ms. C. Xie for proof reading. We also thank Dr. S. Walker for the help with the in situ EPR studies at the Materials Research Laboratory, UC Santa Barbara. The MRL Shared Experimental Facilities are supported by the MRSEC Program of the NSF under Award No. DMR 1121053; a member of the NSF-funded Materials Research Facilities. Work at the NCEM, Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This work was financially supported by BASF Corporation (Funding No. 84428967). NR 33 TC 0 Z9 0 U1 15 U2 15 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD MAR 1 PY 2017 VL 139 IS 8 BP 3027 EP 3032 DI 10.1021/jacs.6b11900 PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA EM7LO UT WOS:000395493400035 PM 28141927 ER PT J AU Johnson, NJJ He, S Diao, S Chan, EM Dai, HJ Almutairi, A AF Johnson, Noah J. J. He, Sha Diao, Shuo Chan, Emory M. Dai, Hongjie Almutairi, Adah TI Direct Evidence for Coupled Surface and Concentration Quenching Dynamics in Lanthanide-Doped Nanocrystals SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID CORE-SHELL NANOPARTICLES; PHOTON UP-CONVERSION; NEAR-INFRARED WINDOW; ENERGY MIGRATION; IN-VIVO; UPCONVERTING NANOPARTICLES; LUMINESCENCE; LIGHT; EMISSION; NANOPHOSPHORS AB Luminescence quenching at high dopant concentrations generally limits the dopant concentration to less than 1-5 mol% in lanthanide-doped materials, and this remains a major obstacle in designing materials with enhanced efficiency/brightness. In this work, we provide direct evidence that the major quenching process at high dopant concentrations is the energy migration to the surface (i.e., surface quenching) as opposed to the common misconception of cross-relaxation between dopant ions. We show that after an inert epitaxial shell growth, erbium (Er3+) concentrations as high as 100 mol% in NaY(Er)F-4/NaLuF4 core/shell nano crystals enhance the emission intensity of both upconversion and downshifted luminescence across different excitation wavelengths (980, 800, and 658 nm), with negligible concentration quenching effects. Our results highlight the strong coupling of concentration and surface quenching effects in colloidal lanthanide-doped nanocrystals, arid that inert epitaxial shell growth can overcome concentration quenching. These fundamental insights into the photophysical processes in heavily doped nanocrystals will give rise to enhanced properties not previously thought possible with compositions optimized in bulk. C1 [Johnson, Noah J. J.; Almutairi, Adah] Univ Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci, 9500 Gilman Dr, La Jolla, CA 92093 USA. [He, Sha; Almutairi, Adah] Univ Calif San Diego, Dept NanoEngn, 9500 Gilman Dr, La Jolla, CA 92093 USA. [Diao, Shuo; Dai, Hongjie] Stanford Univ, Dept Chem, Stanford, CA 94305 USA. [Chan, Emory M.] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Almutairi, A (reprint author), Univ Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci, 9500 Gilman Dr, La Jolla, CA 92093 USA.; Almutairi, A (reprint author), Univ Calif San Diego, Dept NanoEngn, 9500 Gilman Dr, La Jolla, CA 92093 USA. EM aalmutairi@ucsd.edu FU NIH New Innovator Award [DP 20D006499]; NIH [5R01EY024134-02, ROl HL127113-01A1]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-ACO205CH11231]; Cal-Brain; Shenzhen Peacock Program [KQTD20140630160825828] FX We gratefully acknowledge the NIH New Innovator Award (DP 20D006499) and NIH (5R01EY024134-02) for funding. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-ACO205CH11231. S.D. and H.D. acknowledge the support from Cal-Brain, NIH ROl HL127113-01A1 (to H.D.) and Shenzhen Peacock Program Grant KQTD20140630160825828). NR 41 TC 0 Z9 0 U1 14 U2 14 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD MAR 1 PY 2017 VL 139 IS 8 BP 3275 EP 3282 DI 10.1021/jacs.7b00223 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EM7LO UT WOS:000395493400062 PM 28169535 ER PT J AU Lima, TARM Ilavsky, J Hammons, J Sarmento, VHV Rey, JFQ Valerio, MEG AF Lima, Thiago A. R. M. Ilavsky, Jan Hammons, Joshua Sarmento, Victor H. V. Rey, Jose F. Q. Valerio, Mario E. G. TI Synthesis and synchrotron characterisation of novel dual-template of hydroxyapatite scaffolds with controlled size porous distribution SO MATERIALS LETTERS LA English DT Article DE Biomaterials; Nanoparticles; Porous materials ID SMALL-ANGLE SCATTERING; SYSTEMS AB Hydroxyapatite (HAP) scaffolds with a hierarchical porous architecture were prepared by a new dual template (corn starch and cetyltrintethylammonium bromide (CTAB) surfactant) used to cast HAP nanoparticles and development scaffolds with size hierarchical porous distribution. The powder X-ray diffraction (XRD) results showed that only the HAP crystalline phase is present in the samples after calcination; the Scanning Electron Microscopy (SEM) combined with Small Angle (SAXS) and Ultra-Small Angle X-ray Scattering (USAXS) techniques showed that the porous arrangement is promoted by needle-like HAP nanoparticles, and that the pore size distributions depend on the drip-order of the calcium and the phosphate solutions during the template preparation stage. (C) 2017 Elsevier B.V. All rights reserved. C1 [Lima, Thiago A. R. M.; Valerio, Mario E. G.] Univ Fed Sergipe, Dept Phys, Lab Adv Ceram Mat, Marechal Rondon Ave, BR-49100000 Sao Cristovao, SE, Brazil. [Ilavsky, Jan; Hammons, Joshua] Argonne Natl Lab, Xray Operat Div Adv Photon Source, 9700 South Cass Ave, Argonne, IL 60439 USA. [Sarmento, Victor H. V.] Univ Fed Sergipe, Dept Chem, BR-49500000 Itabaiana, SE, Brazil. [Rey, Jose F. Q.] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09090400 Santo Andre, SP, Brazil. RP Lima, TARM (reprint author), Univ Fed Sergipe, Dept Phys, Marechal Rondon Ave, BR-49100000 Sao Cristovao, SE, Brazil. EM thiago.remacre@gmail.com FU National Council for Scientific and Technological Development (CNPq) [149437/2010-2]; U. S. Department of Energy, Office of Science [DE-AC02-06CH11357]; ChemMatCARS Sector 15 [NSF/CHE-0822838] FX This work was financial supported by the National Council for Scientific and Technological Development (CNPq) (No. 149437/2010-2). We acknowledge the CMNano-UFS (proposal #0007) infrastructure, as well as the LNLS staff during the SAXS (proposal #10980) and LNNano (proposal #13187) experiments. Use of the Advanced Photon Source was supported by the U. S. Department of Energy, Office of Science under Contract No. DE-AC02-06CH11357 and ChemMatCARS Sector 15 under grant number NSF/CHE-0822838. NR 15 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-577X EI 1873-4979 J9 MATER LETT JI Mater. Lett. PD MAR 1 PY 2017 VL 190 BP 107 EP 110 DI 10.1016/j.matlet.2016.12.121 PG 4 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EL1RY UT WOS:000394399900028 ER PT J AU Guo, W Choi, PP Seol, JS AF Guo, Wei Choi, Pyuck-Pa Seol, Jae-Sok TI Amorphous phase separation in an Fe-based bulk metallic glass SO MATERIALS LETTERS LA English DT Article DE Amorphous phase separation; Yttrium; Bulk metallic glass; Atom probe tomography; Glass forming ability ID RESISTANCE; ALLOYS AB Although lanthanide elements play a critical role in increasing the glass forming ability and mechanical property alternation of Fe based bulk metallic glass (Fe-BMG), the atomic scale configuration of lanthanide in Fe-BMG remained unexplored. Here we have studied atomic configuration in the amorphous state of as-cast 4 mm FeCoCrMoCBY bulk metallic glass sheet and its mechanical properties by nanoindentation, transmission electron microscopy, and atom probe tomography. The current results showed that yttrium rich clusters are enriched with carbon atoms in the amorphous state, and the three dimensional densities of these clusters can influence the hardness at the localized region. The finding of Y-C rich clusters also suggests that the amorphous phase separation can precede the devitrification process. (C) 2017 Elsevier B.V. All rights reserved. C1 [Guo, Wei] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Guo, Wei] Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany. [Choi, Pyuck-Pa] Korea Adv Inst Sci & Technol, Dept Mat Sci Engn, Daejeon 34141, South Korea. [Seol, Jae-Sok] POSTECH, Natl Inst Nanomat Technol, Pohang 37673, South Korea. RP Guo, W (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Seol, JS (reprint author), POSTECH, Natl Inst Nanomat Technol, Pohang 37673, South Korea. EM wguo2007@gmail.com; jb_seol@postech.ac.kr FU IMPRS-SurMat School at Max-Planck-Institut Eisenforchung FX Wei Guo acknowledges the Scholarship given by IMPRS-SurMat School at Max-Planck-Institut Eisenforchung. NR 14 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-577X EI 1873-4979 J9 MATER LETT JI Mater. Lett. PD MAR 1 PY 2017 VL 190 BP 161 EP 164 DI 10.1016/j.matlet.2017.01.012 PG 4 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EL1RY UT WOS:000394399900042 ER PT J AU Weinberg, AM AF Weinberg, Alvin M. TI URANIUM AND COAL: RIVALS OR PARTNERS? SO MECHANICAL ENGINEERING LA English DT Editorial Material C1 [Weinberg, Alvin M.] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. RP Weinberg, AM (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0025-6501 EI 1943-5649 J9 MECH ENG JI Mech. Eng. PD MAR PY 2017 VL 139 IS 3 BP 26 EP 26 PG 1 WC Engineering, Mechanical SC Engineering GA EK8VG UT WOS:000394202100019 ER PT J AU Zheng, JX Lu, J Amine, K Pan, F AF Zheng, Jiaxin Lu, Jun Amine, Khalil Pan, Feng TI Depolarization effect to enhance the performance of lithium ions batteries SO NANO ENERGY LA English DT Review DE Lithium ions batteries; Electrode materials; Polarization; Depolarization ID LONG CYCLE LIFE; ANODE MATERIAL; CATHODE MATERIALS; HIGH-CAPACITY; ELECTRODE MATERIALS; STORAGE PROPERTIES; CARBON NANOTUBES; PHOSPHO-OLIVINES; SPINEL LI4TI5O12; PARTICLE-SIZE AB To meet the future challenges of energy storage, rechargeable lithium ions batteries (LIBs) have attracted great interest. Polarization of LIB electrodes and related active materials is a general problem for LIB applications during cycling, which leads to inhomogeneous environments for LIB electrodes and related active materials and degrades the performance of LIBs (e. g., capacity and voltage, rate capability, and capacity retention during electrochemical cycling). In this article, we offer a review of mechanisms of polarization and strategies of depolarization of LIB active cathode and anode materials and electrodes, including metal doping, nanostructure design, materials compositing, surface and interface engineering, and some other new technologies. C1 [Zheng, Jiaxin; Pan, Feng] Peking Univ, Peking Univ Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China. [Lu, Jun; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Pan, F (reprint author), Peking Univ, Peking Univ Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China.; Amine, K (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. EM amine@anl.gov; panfeng@pkusz.edu.cn FU National Materials Genome Project [2016YFB0700600]; Guangdong Innovation Team Project [2013N080]; Shenzhen Science and Technology Research [ZDSY20130331145131323, JCYJ20140903101633318, JCYJ20140903101617271]; National Natural Science Foundation of China [21603007]; U.S. Department of Energy [DE-AC0206CH11357]; Vehicle Technologies Office,Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE) FX The work was financially supported by National Materials Genome Project (2016YFB0700600) Guangdong Innovation Team Project (No. 2013N080), Shenzhen Science and Technology Research Grant (Nos. ZDSY20130331145131323, JCYJ20140903101633318, JCYJ20140903101617271). The National Natural Science Foundation of China (No. 21603007). This work was also supported by the U. S. Department of Energy under Contract DE-AC0206CH11357 with the main support provided by the Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE). NR 124 TC 0 Z9 0 U1 10 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-2855 EI 2211-3282 J9 NANO ENERGY JI Nano Energy PD MAR PY 2017 VL 33 BP 497 EP 507 DI 10.1016/j.nanoen.2017.02.011 PG 11 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EP3XE UT WOS:000397314200055 ER PT J AU van der Graaf, H Akhtar, H Budko, N Chan, HW Hagen, CW Hansson, CCT Nutzel, G Pinto, SD Prodanovic, V Raftari, B Sarro, PM Sinsheimer, J Smedley, J Tao, SX Theulings, AMMG Vuik, K AF van der Graaf, Harry Akhtar, Hassan Budko, Neil Chan, Hong Wah Hagen, Cornelis W. Hansson, Conny C. T. Nutzel, Gert Pinto, Serge D. Prodanovic, Violeta Raftari, Behrouz Sarro, Pasqualina M. Sinsheimer, John Smedley, John Tao, Shuxia Theulings, Anne M. M. G. Vuik, Kees TI The Tynode: A new vacuum electron multiplier SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Photomultiplier; Dynode; Transmission dynode; Tynode; Trynode; Secondary electron yield; Pixel; Imaging; Surface termination; Cesiation; Work function; (Negative) Electron affinity; Planacon ID TOTAL-ENERGY CALCULATIONS; ATOMIC LAYER DEPOSITION; WAVE BASIS-SET; SECONDARY-EMISSION; THIN-FILMS; YIELD; AFFINITY; METALS; SIO2; INSULATORS AB By placing, in vacuum, a stack of transmission dynodes (tynodes) on top of a CMOS pixel chip, a single free electron detector could be made with outstanding performance in terms of spatial and time resolution. The essential object is the tynode: an ultra thin membrane, which emits, at the impact of an energetic electron on one side, a multiple of electrons at the other side. The electron yields of tynodes have been calculated by means of GEANT-4 Monte Carlo simulations, applying special low-energy extensions. The results are in line with another simulation based on a continuous charge-diffusion model. By means of Micro Electro Mechanical System (MEMS) technology, tynodes and test samples have been realized. The secondary electron yield of several samples has been measured in three different setups. Finally, several possibilities to improve the yield are presented. C1 [van der Graaf, Harry; Akhtar, Hassan; Budko, Neil; Chan, Hong Wah; Hagen, Cornelis W.; Hansson, Conny C. T.; Prodanovic, Violeta; Raftari, Behrouz; Sarro, Pasqualina M.; Theulings, Anne M. M. G.; Vuik, Kees] Delft Univ Technol, Delft, Netherlands. [van der Graaf, Harry; Hansson, Conny C. T.; Theulings, Anne M. M. G.] Nikhef, Sci Pk 105, NL-1098 XG Amsterdam, Netherlands. [Sinsheimer, John; Smedley, John] Brookhaven Natl Lab, Upton, NY 11973 USA. [Nutzel, Gert; Pinto, Serge D.] Photonis, Roden, Netherlands. [Tao, Shuxia] Eindhoven Univ Technol, DIFFER, Eindhoven, Netherlands. RP van der Graaf, H (reprint author), Delft Univ Technol, Delft, Netherlands. EM vdgraaf@nikhef.nl FU ERC-Advanced Grant MEMBrane [320764]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; U.S. DoE [KC0407-ALSJNT-I0013] FX This work is supported by the ERC-Advanced Grant 2012 MEMBrane 320764.; Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract no. DE-AC02-98CH10886. We are grateful to use the Low Energy branch of this radiation facility during the very last month of its existence. The photocathode work was supported by U.S. DoE, under KC0407-ALSJNT-I0013. We thank Johan Hidding (e-Science, the Netherlands) for the support of the low-energy Monte Carlo simulations in the form of a Pathfinder Grant. NR 50 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD MAR 1 PY 2017 VL 847 BP 148 EP 161 DI 10.1016/j.nima.2016.11.064 PG 14 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL1QT UT WOS:000394396800022 ER PT J AU Liu, Y Rakhman, A Menshov, A Webster, A Gorlov, T Aleksandrov, A Cousineau, S AF Liu, Y. Rakhman, A. Menshov, A. Webster, A. Gorlov, T. Aleksandrov, A. Cousineau, S. TI Laser and optical system for laser assisted hydrogen ion beam stripping at SNS SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Laser; Hydrogen ion; Laser stripping; Charge exchange injection; Spallation Neutron Source ID TEST FACILITY; PEAK POWER; ACCELERATOR; PULSES AB Recently, a high-efficiency laser assisted hydrogen ion (H-) beam stripping was successfully carried out in the Spallation Neutron Source (SNS) accelerator. The experiment was not only an important step toward foil-less H-stripping for charge exchange injection, it also set up a first example of using megawatt ultraviolet (UV) laser source in an operational high power proton accelerator facility. This paper reports in detail the design, installation, and commissioning result of a macro-pulsed multi-megawatt UV laser system and laser beam transport line for the laser stripping experiment. C1 [Liu, Y.; Rakhman, A.; Menshov, A.; Webster, A.; Gorlov, T.; Aleksandrov, A.; Cousineau, S.] Oak Ridge Natl Lab, Spallat Neutron Source, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Liu, Y (reprint author), Oak Ridge Natl Lab, Spallat Neutron Source, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM liuy2@ornl.gov FU U.S. Department of Energy [DE-AC05-00OR22725]; DOE Office of Science, Basic Energy Science, Scientific User Facilities; U.S. DOE grant [DE-FG02-13ER41967] FX We acknowledge C. Huang, Y. Takeda, and C. Long for their contributions to the laser and optical system design and diagnostics, J. Diamond and S. Murray III for their technical helps during installation. ORNL is managed by UT-Battelle, LLC, under contract DE-AC05-00OR22725 for the U.S. Department of Energy. This research was supported by. the DOE Office of Science, Basic Energy Science, Scientific User Facilities. The work has also been supported by U.S. DOE grant DE-FG02-13ER41967. NR 18 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD MAR 1 PY 2017 VL 847 BP 171 EP 178 DI 10.1016/j.nima.2016.11.068 PG 8 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL1QT UT WOS:000394396800024 ER PT J AU Weisshaar, D Bazin, D Bender, PC Campbell, CM Recchia, F Bader, V Baugher, T Belarge, J Carpenter, MP Crawford, HL Cromaz, M Elman, B Fallon, P Forney, A Gade, A Harker, J Kobayashi, N Langer, C Lauritsen, T Lee, IY Lemasson, A Longfellow, B Lunderberg, E Macchiavelli, AO Miki, K Momiyama, S Noji, S Radford, DC Scott, M Sethi, J Stroberg, SR Sullivan, C Titus, R Wiens, A Williams, S Wimmer, K Zhu, S AF Weisshaar, D. Bazin, D. Bender, P. C. Campbell, C. M. Recchia, F. Bader, V. Baugher, T. Belarge, J. Carpenter, M. P. Crawford, H. L. Cromaz, M. Elman, B. Fallon, P. Forney, A. Gade, A. Harker, J. Kobayashi, N. Langer, C. Lauritsen, T. Lee, I. Y. Lemasson, A. Longfellow, B. Lunderberg, E. Macchiavelli, A. O. Miki, K. Momiyama, S. Noji, S. Radford, D. C. Scott, M. Sethi, J. Stroberg, S. R. Sullivan, C. Titus, R. Wiens, A. Williams, S. Wimmer, K. Zhu, S. TI The performance of the gamma-ray tracking array GRETINA for gamma-ray spectroscopy with fast beams of rare isotopes SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE gamma-ray spectroscopy; Rare-isotope beams; GRETINA ID NUCLEAR SPECTROSCOPY; DETECTOR ARRAY; EXOTIC BEAMS; SYSTEM AB The gamma-ray tracking array GRETINA was coupled to the S800 magnetic spectrometer for spectroscopy with fast beams of rare isotopes at the National Superconducting Cyclotron Laboratory on the campus of Michigan State University. We describe the technical details of this powerful setup and report on GRETINA's performance achieved with source and in-beam measurements. The gamma-ray multiplicity encountered in experiments with fast beams is usually low, allowing for a simplified and efficient treatment of the data in the gamma-ray analysis in terms of Doppler reconstruction and spectral quality. The results reported in this work were obtained from GRETINA consisting of 8 detector modules hosting four high-purity germanium crystals each. Currently, GRETINA consists of 10 detector modules. C1 [Weisshaar, D.; Bazin, D.; Bender, P. C.; Recchia, F.; Bader, V.; Baugher, T.; Belarge, J.; Elman, B.; Gade, A.; Kobayashi, N.; Langer, C.; Lemasson, A.; Longfellow, B.; Lunderberg, E.; Miki, K.; Noji, S.; Scott, M.; Stroberg, S. R.; Sullivan, C.; Titus, R.; Williams, S.; Wimmer, K.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Bazin, D.; Bader, V.; Baugher, T.; Elman, B.; Gade, A.; Longfellow, B.; Lunderberg, E.; Scott, M.; Stroberg, S. R.; Sullivan, C.; Titus, R.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Campbell, C. M.; Crawford, H. L.; Cromaz, M.; Fallon, P.; Lee, I. Y.; Macchiavelli, A. O.; Wiens, A.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Carpenter, M. P.; Lauritsen, T.; Zhu, S.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Radford, D. C.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Forney, A.; Harker, J.; Sethi, J.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. [Momiyama, S.; Wimmer, K.] Univ Tokyo, Dept Phys, Bunkyo Ku, Tokyo 1130033, Japan. [Stroberg, S. R.] TRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada. [Williams, S.] Diamond Light Source, Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England. RP Weisshaar, D (reprint author), Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. EM weisshaar@nscl.msu.edu RI Gade, Alexandra/A-6850-2008 OI Gade, Alexandra/0000-0001-8825-0976 FU NSF [PHY-1102511]; U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-SC0014537, DE-AC02-05CH11231, DE-AC05-00OR22725, DE-AC02-06CH1135]; DOE, Office of Science FX This work was supported in part by the NSF under Grant no. PHY-1102511 and by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under Grant no. DE-SC0014537 (NSCL), and Contract no. DE-AC02-05CH11231 (LBNL), and DE-AC05-00OR22725 (ORNL), and DE-AC02-06CH1135 (ANL). GRETINA was funded by the DOE, Office of Science. NR 25 TC 1 Z9 1 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD MAR 1 PY 2017 VL 847 BP 187 EP 198 DI 10.1016/j.nima.2016.12.001 PG 12 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL1QT UT WOS:000394396800026 ER PT J AU Du, G Li, YF Schneeloch, J Zhong, RD Gu, GD Yang, H Lin, H Wen, HH AF Du, Guan Li, YuFeng Schneeloch, J. Zhong, R. D. Gu, GenDa Yang, Huan Lin, Hai Wen, Hai-Hu TI Superconductivity with two-fold symmetry in topological superconductor SrxBi2Se3 SO SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY LA English DT Article DE topological phase; pairing symmetries; transport properties ID MAJORANA FERMIONS; BREAKING AB Topological superconductivity is the quantum condensate of paired electrons with an odd parity of the pairing function. By using a Corbino-shape like electrode configuration, we measure the c-axis resistivity of the recently discovered superconductor SrxBi(2)Se(3) with the magnetic field rotating within the basal planes, and find clear evidence of two-fold superconductivity. The Laue diffraction measurements on these samples show that the maximum gap direction is either parallel or perpendicular to the main crystallographic axis. This observation is consistent with the theoretical prediction and strongly suggests that SrxBi(2)Se(3) is a topological superconductor. C1 [Du, Guan; Li, YuFeng; Yang, Huan; Lin, Hai; Wen, Hai-Hu] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Du, Guan; Li, YuFeng; Yang, Huan; Lin, Hai; Wen, Hai-Hu] Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China. [Schneeloch, J.; Zhong, R. D.; Gu, GenDa] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Yang, Huan; Wen, Hai-Hu] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. RP Wen, HH (reprint author), Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China.; Wen, HH (reprint author), Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China.; Wen, HH (reprint author), Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. EM hhwen@nju.edu.cn FU National Natural Science Foundation of China (NSFC) [A0402/11534005, A0402/11190023]; Ministry of Science and Technology of China [2016YFA0300404, 2011CBA00100, 2012CB821403]; Office of Science, U.S. Department of Energy [DE-SC0012704]; U.S. Department of Energy, Office of Science FX We thank Guoqing Zheng and Liang Fu for helpful discussions. This work is supported by National Natural Science Foundation of China (NSFC) with the projects: A0402/11534005, A0402/11190023; the Ministry of Science and Technology of China (Grant No. 2016YFA0300404, 2011CBA00100, 2012CB821403) and PAPD. The work in Brookhaven is supported by the Office of Science, U.S. Department of Energy under Contract No. DE-SC0012704. J.S. and R.D.Z. are supported by the Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science. NR 24 TC 0 Z9 0 U1 1 U2 1 PU SCIENCE PRESS PI BEIJING PA 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA SN 1674-7348 EI 1869-1927 J9 SCI CHINA PHYS MECH JI Sci. China-Phys. Mech. Astron. PD MAR PY 2017 VL 60 IS 3 AR 037411 DI 10.1007/s11433-016-0499-x PG 6 WC Physics, Multidisciplinary SC Physics GA EL3NQ UT WOS:000394526400008 ER PT J AU Lee, WJ Skalamera, D Dahmer-Heath, M Shakhbazov, K Ranall, MV Fox, C Lambie, D Stevenson, AJ Yaswen, P Gonda, TJ Gabrielli, B AF Lee, Won Jae Skalamera, Dubravka Dahmer-Heath, Mareike Shakhbazov, Konstanin Ranall, Max V. Fox, Carly Lambie, Duncan Stevenson, Alexander J. Yaswen, Paul Gonda, Thomas J. Gabrielli, Brian TI Genome-Wide Overexpression Screen Identifies Genes Able to Bypass p16-Mediated Senescence in Melanoma SO SLAS DISCOVERY LA English DT Article DE senescence; p16; high-content imaging; overexpression screening; CDK6 ID CELLULAR SENESCENCE; HETEROCHROMATIN FORMATION; CANCER-CELLS; HMGB1; IMMORTALIZATION; PROLIFERATION; INHIBITION; MECHANISMS; EXPRESSION; ONCOGENE AB Malignant melanomas often arise from nevi, which result from initial oncogene-induced hyperproliferation of melanocytes that are maintained in a CDKN2A/p16-mediated senescent state. Thus, genes that can bypass this senescence barrier are likely to contribute to melanoma development. We have performed a gain-of-function screen of 17,030 lentivirally expressed human open reading frames (ORFs) in a melanoma cell line containing an inducible p16 construct to identify such genes. Genes known to bypass p16-induced senescence arrest, including the human papilloma virus 18 E7 gene (HPV18E7), and genes such as the p16-binding CDK6 with expected functions, as well as panel of novel genes, were identified, including high-mobility group box (HMGB) proteins. A number of these were further validated in two other models of p16-induced senescence. Tissue immunohistochemistry demonstrated higher levels of CDK6 in primary melanomas compared with normal skin and nevi. Reduction of CDK6 levels drove melanoma cells expressing functional p16 into senescence, demonstrating its contribution to bypass senescence. C1 [Lee, Won Jae; Skalamera, Dubravka; Dahmer-Heath, Mareike; Shakhbazov, Konstanin; Ranall, Max V.; Fox, Carly; Lambie, Duncan; Stevenson, Alexander J.; Gabrielli, Brian] Univ Queensland, Diamantina Inst, Translat Res Inst, Brisbane, Qld, Australia. [Yaswen, Paul] Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, Berkeley, CA USA. [Gonda, Thomas J.] Univ Queensland, Sch Pharm, Brisbane, Qld, Australia. [Skalamera, Dubravka; Dahmer-Heath, Mareike; Stevenson, Alexander J.; Gabrielli, Brian] Univ Queensland, Mater Res Inst, Translat Res Inst, Brisbane, Qld 4102, Australia. [Shakhbazov, Konstanin] Univ Queensland, Queensland Brain Inst, Brisbane, Qld, Australia. RP Gabrielli, B (reprint author), Univ Queensland, Mater Res Inst, Translat Res Inst, Brisbane, Qld 4102, Australia. EM brianG@uq.edu.au FU Worldwide Cancer Research; University of Queensland; NHMRC Australia FX This work was supported by grants from the Worldwide Cancer Research (formerly AICR), the University of Queensland, and NHMRC Australia. W.J.L. was an NHMRC C.J. Martin Fellow, and B.G. was an NHMRC Senior Research Fellow. NR 31 TC 0 Z9 0 U1 0 U2 0 PU SAGE PUBLICATIONS INC PI THOUSAND OAKS PA 2455 TELLER RD, THOUSAND OAKS, CA 91320 USA SN 2472-5552 EI 2472-5560 J9 SLAS DISCOV JI SLAS Discov. PD MAR PY 2017 VL 22 IS 3 BP 298 EP 308 DI 10.1177/1087057116679592 PG 11 WC Biochemical Research Methods; Biotechnology & Applied Microbiology; Chemistry, Analytical SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Chemistry GA EL8XE UT WOS:000394902900007 PM 27872202 ER PT J AU Visperas, PR Wilson, CG Winger, JA Yan, QR Lin, K Arkin, MR Weiss, A Kuriyan, J AF Visperas, Patrick R. Wilson, Christopher G. Winger, Jonathan A. Yan, Qingrong Lin, Kevin Arkin, Michelle R. Weiss, Arthur Kuriyan, John TI Identification of Inhibitors of the Association of ZAP-70 with the T Cell Receptor by High-Throughput Screen SO SLAS DISCOVERY LA English DT Article DE T cell; ZAP-70; fluorescence polarization (FP); time-resolved fluorescence resonance energy transfer (TR-FRET); covalent inhibitor; kinase ID TYROSINE KINASE ZAP-70; ANTIGEN RECEPTOR; STRUCTURAL BASIS; SH2 INHIBITORS; DOMAINS; ACTIVATION; SYK AB ZAP-70 is a critical molecule in the transduction of T cell antigen receptor signaling and the activation of T cells. Upon activation of the T cell antigen receptor, ZAP-70 is recruited to the intracellular xi-chains of the T cell receptor, where ZAP-70 is activated and colocalized with its substrates. Inhibitors of ZAP-70 could potentially function as treatments for autoimmune diseases or organ transplantation. In this work, we present the design, optimization, and implementation of a screen for inhibitors that would disrupt the interaction between ZAP-70 and the T cell antigen receptor. The screen is based on a fluorescence polarization assay for peptide binding to ZAP-70. C1 [Visperas, Patrick R.; Winger, Jonathan A.; Yan, Qingrong; Lin, Kevin; Kuriyan, John] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Visperas, Patrick R.; Winger, Jonathan A.; Yan, Qingrong; Lin, Kevin; Kuriyan, John] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Dept Chem, 176 Stanley Hall,MC 3220, Berkeley, CA 94720 USA. [Visperas, Patrick R.; Winger, Jonathan A.; Yan, Qingrong; Lin, Kevin; Kuriyan, John] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA USA. [Kuriyan, John] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA USA. [Wilson, Christopher G.; Arkin, Michelle R.] Univ Calif San Francisco, Small Mol Discovery Ctr, Dept Pharmaceut Chem, San Francisco, CA 94143 USA. [Weiss, Arthur] Univ Calif San Francisco, Rosalind Russell & Ephrain P Engleman Rheumatol R, Dept Med, San Francisco, CA 94143 USA. [Weiss, Arthur] Univ Calif San Francisco, Howard Hughes Med Inst, San Francisco, CA 94143 USA. Plexxikon Inc, Berkeley, CA USA. Omniox Inc, San Carlos, CA USA. Janssen Pharmaceut Inc, Titusville, NJ USA. RP Kuriyan, J (reprint author), Univ Calif Berkeley, Calif Inst Quantitat Biosci, Dept Chem, 176 Stanley Hall,MC 3220, Berkeley, CA 94720 USA.; Kuriyan, J (reprint author), Univ Calif Berkeley, Howard Hughes Med Inst, Kuriyan Lab, 176 Stanley Hall,MC 3220, Berkeley, CA 94720 USA. EM kuriyan@berkeley.edu FU National Institute of Arthritis and Musculoskeletal and Skin Diseases/National Institutes of Health American Recovery and Reinvest Act grant; J.K.A Rogers Family Foundation; National Institutes of Health/National Cancer Institute UC Berkeley Cancer Lab training grant; Berkeley SURF/Rose Hills Undergraduate Fellowship FX The authors disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This work was supported by National Institute of Arthritis and Musculoskeletal and Skin Diseases/National Institutes of Health American Recovery and Reinvest Act grant to A.W. and J.K.A Rogers Family Foundation Grant awarded to J.K. and A.W. also supported this work. P.R.V. was supported by a National Institutes of Health/National Cancer Institute UC Berkeley Cancer Lab training grant. K.L was supported by a Berkeley SURF/Rose Hills Undergraduate Fellowship. NR 15 TC 0 Z9 0 U1 1 U2 1 PU SAGE PUBLICATIONS INC PI THOUSAND OAKS PA 2455 TELLER RD, THOUSAND OAKS, CA 91320 USA SN 2472-5552 EI 2472-5560 J9 SLAS DISCOV JI SLAS Discov. PD MAR PY 2017 VL 22 IS 3 BP 324 EP 331 DI 10.1177/1087057116681407 PG 8 WC Biochemical Research Methods; Biotechnology & Applied Microbiology; Chemistry, Analytical SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Chemistry GA EL8XE UT WOS:000394902900010 PM 27932698 ER PT J AU Calastri, C Hess, S Daly, A Maness, M Kowald, M Axhausen, K AF Calastri, Chiara Hess, Stephane Daly, Andrew Maness, Michael Kowald, Matthias Axhausen, Kay TI Modelling contact mode and frequency of interactions with social network members using the multiple discrete-continuous extreme value model SO TRANSPORTATION RESEARCH PART C-EMERGING TECHNOLOGIES LA English DT Article DE Social network analysis; Multiple discrete continuous; Snowball sample ID ENERGY-CONSUMPTION BEHAVIOR; ACTIVITY-TRAVEL BEHAVIOR; VALUE MDCEV MODEL; FACE-TO-FACE; PERSONAL NETWORKS; ACTIVITY PARTICIPATION; PATH-ANALYSIS; CHOICE MODEL; TIME-USE; IN-HOME AB Communication patterns are an integral component of activity patterns and the travel induced by these activities. The present study aims to understand the determinants of the communication patterns (by the modes face-to-face, phone, e-mail and SMS) between people and their social network members. The aim is for this to eventually provide further insights into travel behaviour for social and leisure purposes. A social network perspective brings value to the study and modelling of activity patterns since leisure activities are influenced not only by traditional trip measures such as time and cost but also motivated extensively by the people involved in the activity. By using a multiple discrete-continuous extreme value model (Bhat, 2005), we can investigate the means of communication chosen to interact with a given social network member (multiple discrete choices) and the frequency of interaction by each mode (treated as continuous) at the same time. The model also allows us to investigate satiation effects for different mode's of communication. Our findings show that in spite of people having increasingly geographically widespread networks and more diverse communication technologies, a strong underlying preference for face-to-face contact remains. In contrast with some of the existing work, we show that travel-related variables at the ego level are less important than specific social determinants which can be considered while making use of social network data. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Calastri, Chiara; Hess, Stephane; Daly, Andrew] Univ Leeds, Inst Transport Studies, Leeds LS2 9JT, W Yorkshire, England. [Calastri, Chiara; Hess, Stephane; Daly, Andrew] Univ Leeds, Choice Modelling Ctr, Leeds LS2 9JT, W Yorkshire, England. [Maness, Michael] Oak Ridge Natl Lab, Ctr Transportat Anal, Oak Ridge, TN USA. [Kowald, Matthias] RheinMain Univ Appl Sci, Wiesbaden, Germany. [Axhausen, Kay] Swiss Fed Inst Technol, Zurich, Switzerland. RP Hess, S (reprint author), Univ Leeds, Inst Transport Studies, Leeds LS2 9JT, W Yorkshire, England.; Hess, S (reprint author), Univ Leeds, Choice Modelling Ctr, Leeds LS2 9JT, W Yorkshire, England. EM s.hess@its.leeds.ac.uk FU European Research Council [615596-DECISIONS] FX The Leeds authors acknowledge the financial support by the European Research Council through the consolidator Grant 615596-DECISIONS. NR 66 TC 0 Z9 0 U1 2 U2 2 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0968-090X J9 TRANSPORT RES C-EMER JI Transp. Res. Pt. C-Emerg. Technol. PD MAR PY 2017 VL 76 BP 16 EP 34 DI 10.1016/j.trc.2016.12.012 PG 19 WC Transportation Science & Technology SC Transportation GA EL1QQ UT WOS:000394396500002 ER PT J AU Collado, L Jansson, I Platero-Prats, AE Perez-Dieste, V Escudero, C Molins, E Doucastela, LCI Sanchez, B Coronado, JM Serrano, DP Suarez, S de la Pena-O'Shea, VA AF Collado, Laura Jansson, Ingrid Platero-Prats, Ana E. Perez-Dieste, Virginia Escudero, Carlos Molins, Elies Casas i Doucastela, Lluis Sanchez, Benigno Coronado, Juan M. Serrano, David P. Suarez, Silvia de la Pena-O'Shea, Victor A. TI Elucidating the Photoredox Nature of Isolated Iron Active Sites on MCM-41 SO ACS CATALYSIS LA English DT Article DE isolated active site materials; photoredox mechanism; charge-transfer processes; structure-optoelectronic relationship; density functional theory ID TI-CONTAINING CATALYSTS; ELECTRONIC-STRUCTURE; HYDROGEN-PRODUCTION; SPIN-STATE; DEGRADATION; FE; OXIDATION; SILICA; PHOTOCATALYSIS; SPECTROSCOPY AB Photocatalytic performance is highly dependent on the nature and dispersion of the active sites, playing a crucial role in the optoelectronic and charge-transfer processes. Here, we report stabilized isolated iron on MCM-41 as a highly active catalyst for a photoredox reaction. The unique nature of the single-atom centers exhibit a trichloroethylene conversion per iron site that is almost 5 times higher than that of TiO2. Advanced characterization and theoretical calculations indicate the generation of hydroxyl radicals, through a photoinduced ligand-to-metal charge-transfer mechanism, which act as hole scavengers that lead to the formation of intermediate oxo iron species (Fe=O). This intermediate species is the key step in promoting the photocatalytic reactions. Understanding the mechanistic photoredox pathway in isolated active site materials is imperative for developing highly efficient nonprecious photocatalysts for environmental or energy applications. C1 [Collado, Laura; de la Pena-O'Shea, Victor A.] Inst IMDEA Energy, Photoactivated Proc Unit, Avda Ramon de la Sagra 3, Mostoles 28935, Spain. [Collado, Laura; Coronado, Juan M.; Serrano, David P.] Inst IMDEA Energy, Thermochem Proc Unit, Avda Ramon de la Sagra 3, Mostoles 28935, Spain. [Jansson, Ingrid; Sanchez, Benigno; Suarez, Silvia] CIEMAT, Photocatalyt Treatment Pollutants Air FOTOAIR, Ave Complutense 22, E-28040 Madrid, Spain. [Platero-Prats, Ana E.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Perez-Dieste, Virginia; Escudero, Carlos] ALBA Synchrotron Light Source, Carretera BP 1413 Km 3-3, Cerdanyola Del Valles 08290, Spain. [Molins, Elies] CSIC, Inst Mat Sci Barcelona ICMAB, Bellaterra 08193, Spain. [Casas i Doucastela, Lluis] UAB, Dept Geol, Bellaterra 08193, Spain. [Serrano, David P.] URJC, Dept Chem & Environm Engn Grp, Mostoles 28933, Spain. RP de la Pena-O'Shea, VA (reprint author), Inst IMDEA Energy, Photoactivated Proc Unit, Avda Ramon de la Sagra 3, Mostoles 28935, Spain. EM victor.delapenya@imdea.org FU FPI grant [BES-2010-032400]; Spanish Ministry of Economy and Competitiveness [CTM2011-25093]; SolarFuel [ENE2014-55071-JIN]; Agency for Management of University and Research Grants (Government of Catalonia) [BP-DGR-2014]; Centre of Supercomputacio de Catalunya (CESCA); ALBA Cells Synchrotron facilities; European Research Council (ERC) under the European Union [648319] FX The authors thank Dr. J. Conesa from the Catalysis and Petrochemistry Institute and Dr. J. Cirera from Barcelona University for the valuable discussions about the electronic and structural distortion studies, respectively. L.C. is grateful for the FPI grant (BES-2010-032400). I.J., B.S., and S.S. acknowledge the financial support of the Spanish Ministry of Economy and Competitiveness through Project CTM2011-25093, and V.A.d.l.P.-O. acknowledges the financial support of SolarFuel (ENE2014-55071-JIN). A.E.P.-P. acknowledges a Beatriu de Pinos fellowship (BP-DGR-2014) from the Agency for Management of University and Research Grants (Government of Catalonia). V.A.d.I.P.-O. acknowledges support from the Centre of Supercomputacio de Catalunya (CESCA) and ALBA Cells Synchrotron facilities. This work, developed under the HyMAP project, has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant 648319). NR 46 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD MAR PY 2017 VL 7 IS 3 BP 1646 EP 1654 DI 10.1021/acscatal.6b03208 PG 9 WC Chemistry, Physical SC Chemistry GA EN0UR UT WOS:000395726500017 ER PT J AU Chen, L Smith, RS Kay, BD Dohnalek, Z AF Chen, Long Smith, R. Scott Kay, Bruce D. Dohnalek, Zdenek TI Direct Deoxygenation of Phenylmethanol to Methylbenzene and Benzyl Radicals on Rutile TiO2(110) SO ACS CATALYSIS LA English DT Article DE reaction mechanisms; radicals; biomass; deoxygenation; temperature -programmed desorption ID AQUEOUS-PHASE; METHYL RADICALS; ARYL ETHERS; TIO2 110; CHEMISTRY; SURFACES; LIGNIN; CLEAVAGE; DEHYDRATION; REACTIVITY AB Understanding the deoxygenation of biomass derived alcohols is of great importance for the conversion of renewable biomass to energy carriers. In this work, we present unique reaction pathways for phenylmethanol on a rutile TiO2(110) by using a combination of molecular beam dosing and temperature-programmed desorption. The results from both regular and OD-labeled phenylmethanol demonstrate that hydroxyl hydrogen is transferred to the benzyl group to yield methylbenzene between 300 and 480 K. In the competing reaction, the hydroxyl hydrogen is also converted to water in the same temperature range. Once the hydroxyl hydrogen is depleted above 480 K, the remaining phenylmethoxy surface species undergo C O bond cleavage yielding gas-phase benzyl radical species. These findings reveal the formation of free radical species from the interaction of phenylmethanol with TiO2(110) and demonstrate a direct mechanism for deoxygenation of lignin-derived benzylic alcohols to aromatics on TiO2. C1 [Dohnalek, Zdenek] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, POB 999, Richland, WA 99352 USA. Pacific Northwest Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. RP Dohnalek, Z (reprint author), Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, POB 999, Richland, WA 99352 USA. EM zdenek.dohnalek@pnnl.gov OI Smith, Scott/0000-0002-7145-1963 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences; Department of Energy's Office of Biological and Environmental Research FX This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences, and performed in EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for the DOE by Battelle. We thank N. G. Petrik, M. Henderson, J. Szanyi, and R. Rousseau for numerous stimulating discussions. NR 41 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD MAR PY 2017 VL 7 IS 3 BP 2002 EP 2006 DI 10.1021/acscatal.6b03225 PG 5 WC Chemistry, Physical SC Chemistry GA EN0UR UT WOS:000395726500062 ER PT J AU Gerceker, D Motagamwala, AH Rivera-Dones, KR Miller, JB Huber, GW Mavrikakis, M Dumesic, JA AF Gerceker, Duygu Motagamwala, Ali Hussain Rivera-Dones, Keishla R. Miller, James B. Huber, George W. Mavrikakis, Manos Dumesic, James A. TI Methane Conversion to Ethylene and Aromatics on PtSn Catalysts SO ACS CATALYSIS LA English DT Article DE methane conversion; platinum; tin; H-ZSM-5; ethylene; aromatics; microkinetic model; particle size ID ZEOLITE CATALYSTS; DEHYDRO-AROMATIZATION; MO/HZSM-5 CATALYST; MO/H-ZSM-5 CATALYSTS; ZSM-5 ZEOLITES; BENZENE; DEHYDROAROMATIZATION; NAPHTHALENE; METAL; CO2 AB Pt and PtSn catalysts supported on SiO2 and H-ZSM-S were studied for methane conversion under nonoxidative conditions. Addition of Sn to Pt/SiO2 increased the turnover frequency for production of ethylene by a factor of 3, and pretreatment of the catalyst at 1123 K reduced the extent of coke formation. Pt and PtSn catalysts supported on H-ZSM-S zeolite were prepared to improve the activity and selectivity to non-coke products. Ethylene formation rates were 20 times faster over a PtSn(1:3)/H-ZSM-5 catalyst with SiO2:A1203 = 280 in comparison to those over PtSn(3:1)/SiO2. H-ZSM-5-supported catalysts were also active for the formation of aromatics, and the rates of benzene and naphthalene formation were increased by using more acidic H-ZSM-5 supports. These catalysts operate through a bifunctional mechanism, in which ethylene is first produced on highly dispersed PtSn nanoparticles and then is subsequently converted to benzene and naphthalene on Bronsted acid sites within the zeolite support. The most active and stable PtSn catalyst forms carbon products at a rate, 2.5 mmol of C/((mol of Pt) s), which is comparable to that of state-of-the-art Mo/H-ZSM-5 catalysts with same metal loading operated under similar conditions (1.8 mmol of C/((mol of Mo) s)). Scanning transmission electron microscopy measurements suggest the presence of smaller Pt nanoparticles on HZSM-5-supported catalysts, in comparison to SiO2-supported catalysts, as a possible source of their high activity. A microkinetic model of methane conversion on Pt and PtSn surfaces, built using results from density functional theory calculations, predicts higher coupling rates on bimetallic and stepped surfaces, supporting the experimental observations that relate the high catalytic activity to small PtSn particles. C1 [Gerceker, Duygu; Motagamwala, Ali Hussain; Rivera-Dones, Keishla R.; Miller, James B.; Huber, George W.; Mavrikakis, Manos; Dumesic, James A.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. [Motagamwala, Ali Hussain; Dumesic, James A.] Univ Wisconsin, Great Lakes Bioenergy Res Ctr, 1552 Univ Ave, Madison, WI 53726 USA. RP Dumesic, JA (reprint author), Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA.; Dumesic, JA (reprint author), Univ Wisconsin, Great Lakes Bioenergy Res Ctr, 1552 Univ Ave, Madison, WI 53726 USA. EM jdumesic@wisc.edu FU Air Force Office of Scientific Research under a Basic Research Initiative grant [AFOSR FA9550-16-1-0141]; Department of Defense; UW MRSEC [DMR-1121288]; UW NSEC [DMR-0832760]; DOE Great Lakes Bioenergy Research Center [BER-DE-FCO2-07ER64494]; College of Engineering at the University of Wisconsin-Madison through the College's Research Innovation Committee; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0014058] FX This work was financially supported by the Air Force Office of Scientific Research under a Basic Research Initiative grant (AFOSR FA9550-16-1-0141). Computational resources at the DoD High Performance Computing Modernization Program (US Air Force Research Laboratory DoD Supercomputing Resource Center (AFRL DSRC), the US Army Engineer Research and Development Center (ERDC), and the Navy DoD Supercomputing Resource Center (Navy DSRC)), supported by the Department of Defense, were used to conduct this work. The authors acknowledge use of instrumentation supported by UW MRSEC (DMR-1121288) and the UW NSEC (DMR-0832760). TGA studies were performed at the UW-Madison Soft Materials Laboratory. The authors also acknowledge Madelyn R. Ball for collection of STEM data. This work was funded in part by the DOE Great Lakes Bioenergy Research Center (DOE Office of Science BER-DE-FCO2-07ER64494). K.R.R.-D. and J.B.M. acknowledge support from the College of Engineering at the University of Wisconsin-Madison through the College's Research Innovation Committee. J.A.D. acknowledges support by the U.S. Department of Energy, Office of Basic Energy Sciences (DE-SC0014058). NR 45 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD MAR PY 2017 VL 7 IS 3 BP 2088 EP 2100 DI 10.1021/acscatal.6b02724 PG 13 WC Chemistry, Physical SC Chemistry GA EN0UR UT WOS:000395726500071 ER PT J AU Andresen, CG Lara, MJ Tweedie, CE Lougheed, VL AF Andresen, Christian G. Lara, Mark J. Tweedie, Craig E. Lougheed, Vanessa L. TI Rising plant-mediated methane emissions from arctic wetlands SO GLOBAL CHANGE BIOLOGY LA English DT Article DE arctic; biomass; carbon; climate change; methane; permafrost; tundra; wetlands ID ICE-WEDGE POLYGONS; THAW-LAKE CYCLE; COASTAL TUNDRA; ECOTYPIC DIFFERENTIATION; CAREX-AQUATILIS; NORTHERN ALASKA; VASCULAR PLANTS; VEGETATION; RESPONSES; PERMAFROST AB Plant-mediated CH4 flux is an important pathway for land-atmosphere CH4 emissions, but the magnitude, timing, and environmental controls, spanning scales of space and time, remain poorly understood in arctic tundra wetlands, particularly under the long-term effects of climate change. CH4 fluxes were measured in situ during peak growing season for the dominant aquatic emergent plants in the Alaskan arctic coastal plain, Carex aquatilis and Arctophila fulva, to assess the magnitude and species- specific controls on CH4 flux. Plant biomass was a strong predictor of A. fulva CH4 flux while water depth and thaw depth were copredictors for C. aquatilis CH4 flux. We used plant and environmental data from 1971 to 1972 from the historic International Biological Program (IBP) research site near Barrow, Alaska, which we resampled in 2010-2013, to quantify changes in plant biomass and thaw depth, and used these to estimate species-specific decadal-scale changes in CH4 fluxes. A similar to 60% increase in CH4 flux was estimated from the observed plant biomass and thaw depth increases in tundra ponds over the past 40 years. Despite covering only similar to 5% of the landscape, we estimate that aquatic C. aquatilis and A. fulva account for two-thirds of the total regional CH4 flux of the Barrow Peninsula. The regionally observed increases in plant biomass and active layer thickening over the past 40 years not only have major implications for energy and water balance, but also have significantly altered land-atmosphere CH4 emissions for this region, potentially acting as a positive feedback to climate warming. C1 [Andresen, Christian G.; Lara, Mark J.; Tweedie, Craig E.; Lougheed, Vanessa L.] Univ Texas El Paso, Dept Biol Sci, El Paso, TX 79968 USA. [Andresen, Christian G.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. [Lara, Mark J.] Univ Alaska, Inst Arctic Biol, Fairbanks, AK 99775 USA. RP Andresen, CG (reprint author), Univ Texas El Paso, Dept Biol Sci, El Paso, TX 79968 USA. EM candresen@lanl.gov FU National Science Foundation (NSF) [NSF-1110312, ARC-0909502, ANS-0732885] FX This study was funded by the National Science Foundation (NSF) Graduate Research Fellowship Program to CGA (NSF-1110312) and research funding to VLL (ARC-0909502) and CET (ANS-0732885). Any opinions, findings, conclusions, or recommendations do not necessarily reflect the views of the NSF. Thanks to NGEE Arctic project for supporting CGA on the final edits of this manuscript. Thanks to Frankie Reyes, Christina Hernandez, Nicole Miller, and Sandra Villarreal for their help in the field. Thanks to UMIAQ, the Barrow Arctic Science Consortium (BASC) and the Ukpeagvik Inupiaq Corporation (UIC) for logistical support and land access. NR 67 TC 0 Z9 0 U1 8 U2 8 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1354-1013 EI 1365-2486 J9 GLOBAL CHANGE BIOL JI Glob. Change Biol. PD MAR PY 2017 VL 23 IS 3 BP 1128 EP 1139 DI 10.1111/gcb.13469 PG 12 WC Biodiversity Conservation; Ecology; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA EO6UZ UT WOS:000396829300015 PM 27541438 ER PT J AU Wu, J Guan, KY Hayek, M Restrepo-Coupe, N Wiedemann, KT Xu, XT Wehr, R Christoffersen, BO Miao, GF da Silva, R de Araujo, AC Oliviera, RC Camargo, PB Monson, RK Huete, AR Saleska, SR AF Wu, Jin Guan, Kaiyu Hayek, Matthew Restrepo-Coupe, Natalia Wiedemann, Kenia T. Xu, Xiangtao Wehr, Richard Christoffersen, Bradley O. Miao, Guofang da Silva, Rodrigo de Araujo, Alessandro C. Oliviera, Raimundo C. Camargo, Plinio B. Monson, Russell K. Huete, Alfredo R. . Saleska, Scott R. TI Partitioning controls on Amazon forest photosynthesis between environmental and biotic factors at hourly to interannual timescales SO GLOBAL CHANGE BIOLOGY LA English DT Article DE environmental limitation; leaf demography; leaf quality; leaf quantity; light-use efficiency; phenology; physiology; temperature sensitivity on productivity ID NET ECOSYSTEM EXCHANGE; GROSS PRIMARY PRODUCTION; TROPICAL FORESTS; RAIN-FOREST; DECIDUOUS FOREST; DRY-SEASON; LEAF AGE; DIFFUSE-RADIATION; EVERGREEN FORESTS; CARBON DYNAMICS AB Gross ecosystem productivity (GEP) in tropical forests varies both with the environment and with biotic changes in photosynthetic infrastructure, but our understanding of the relative effects of these factors across timescales is limited. Here, we used a statistical model to partition the variability of seven years of eddy covariance-derived GEP in a central Amazon evergreen forest into two main causes: variation in environmental drivers (solar radiation, diffuse light fraction, and vapor pressure deficit) that interact with model parameters that govern photosynthesis and biotic variation in canopy photosynthetic light-use efficiency associated with changes in the parameters themselves. Our fitted model was able to explain most of the variability in GEP at hourly (R-2 = 0.77) to interannual (R-2 = 0.80) timescales. At hourly timescales, we found that 75% of observed GEP variability could be attributed to environmental variability. When aggregating GEP to the longer timescales (daily, monthly, and yearly), however, environmental variation explained progressively less GEP variability: At monthly timescales, it explained only 3%, much less than biotic variation in canopy photosynthetic light-use efficiency, which accounted for 63%. These results challenge modeling approaches that assume GEP is primarily controlled by the environment at both short and long timescales. Our approach distinguishing biotic from environmental variability can help to resolve debates about environmental limitations to tropical forest photosynthesis. For example, we found that biotically regulated canopy photosynthetic lightuse efficiency (associated with leaf phenology) increased with sunlight during dry seasons (consistent with light but not water limitation of canopy development) but that realized GEP was nonetheless lower relative to its potential efficiency during dry than wet seasons (consistent with water limitation of photosynthesis in given assemblages of leaves). This work highlights the importance of accounting for differential regulation of GEP at different timescales and of identifying the underlying feedbacks and adaptive mechanisms. C1 [Wu, Jin; Restrepo-Coupe, Natalia; Wiedemann, Kenia T.; Wehr, Richard; Christoffersen, Bradley O.; Saleska, Scott R.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA. [Guan, Kaiyu; Miao, Guofang] Univ Illinois, Dept Nat Resources & Environm Sci, Urbana, IL 61801 USA. [Guan, Kaiyu] Univ Illinois, Natl Ctr Supercomp Applicat, Urbana, IL 61801 USA. [Hayek, Matthew; Wiedemann, Kenia T.] Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Restrepo-Coupe, Natalia; Huete, Alfredo R. .] Univ Technol Sydney, Plant Funct Biol & Climate Change Cluster, Sydney, NSW, Australia. [Xu, Xiangtao] Princeton Univ, Dept Geosci, Princeton, NJ 80544 USA. [Christoffersen, Bradley O.] Los Alamos Natl Lab, Earth & Environm Sci, Los Alamos, NM USA. [Miao, Guofang] North Carolina State Univ Raleigh, Dept Forestry & Environm Resources, Raleigh, NC USA. [da Silva, Rodrigo] Univ Western Para UFOPA, Dept Environm Phys, Santarem, Para, Brazil. [de Araujo, Alessandro C.] Embrapa Amazonia Oriental, BR-66095100 Belem, Para, Brazil. [Oliviera, Raimundo C.] Embrapa Amazonia Oriental, BR-68035110 Santarem, PA, Brazil. [Camargo, Plinio B.] Univ Sao Paulo, CENA, Lab Ecol Isotop, BR-13400970 Piracicaba, SP, Brazil. [Monson, Russell K.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA. [Monson, Russell K.] Univ Arizona, Tree Ring Res Lab, Tucson, AZ 85721 USA. [Wu, Jin] Brookhaven Natl Lab, Environm & Climate Sci Dept, Upton, NY 11973 USA. RP Wu, J; Saleska, SR (reprint author), Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA. EM jinwu@bnl.gov; saleska@email.arizona.edu FU NSF PIRE [0730305]; NASA Terra-Aqua Science Program [NNX11AH24G]; U.S. DOE's GoAmazon Project [DE-SC0008383]; University of Arizona's Agnese Nelms Haury Program in Environment and Social Justice; NASA Earth and Space Science Fellowship (NESSF); DOE (BER) NGEE-Tropics subcontract FX Funding for this research was provided by NSF PIRE (#0730305), the NASA Terra-Aqua Science Program (#NNX11AH24G), the University of Arizona's Agnese Nelms Haury Program in Environment and Social Justice, U.S. DOE's GoAmazon Project (# DE-SC0008383), and by a NASA Earth and Space Science Fellowship (NESSF) to J.W. B.O.C. and J.W. were supported in part by the DOE (BER) NGEE-Tropics subcontract to LANL and BNL, respectively. Thanks to Dr. John Norman for the advise on the 'Weiss & Norman, 1985' model and comments on the first draft of this work. We also thank two anonymous reviewers for their constructive comments to improve the scientific rigor and clarity of the manuscript. NR 92 TC 0 Z9 0 U1 16 U2 16 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1354-1013 EI 1365-2486 J9 GLOBAL CHANGE BIOL JI Glob. Change Biol. PD MAR PY 2017 VL 23 IS 3 BP 1240 EP 1257 DI 10.1111/gcb.13509 PG 18 WC Biodiversity Conservation; Ecology; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA EO6UZ UT WOS:000396829300023 PM 27644012 ER PT J AU McEachran, AD Sobus, JR Williams, AJ AF McEachran, Andrew D. Sobus, Jon R. Williams, Antony J. TI Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard SO ANALYTICAL AND BIOANALYTICAL CHEMISTRY LA English DT Article DE Non-targeted analysis; Suspect screening; DSSTox; High-resolution mass spectrometry ID RESOLUTION MASS-SPECTROMETRY; WASTE-WATER; SURFACE WATERS; IDENTIFICATION; STRATEGIES; CHEMSPIDER; PRODUCTS; DATABASE; TOOLS AB Chemical features observed using high-resolution mass spectrometry can be tentatively identified using online chemical reference databases by searching molecular formulae and monoisotopic masses and then rank-ordering of the hits using appropriate relevance criteria. The most likely candidate "known unknowns," which are those chemicals unknown to an investigator but contained within a reference database or literature source, rise to the top of a chemical list when rank-ordered by the number of associated data sources. The U.S. EPA's CompTox Chemistry Dashboard is a curated and freely available resource for chemistry and computational toxicology research, containing more than 720,000 chemicals of relevance to environmental health science. In this research, the performance of the Dashboard for identifying known unknowns was evaluated against that of the online ChemSpider database, one of the primary resources used by mass spectrometrists, using multiple previously studied datasets reported in the peer-reviewed literature totaling 162 chemicals. These chemicals were examined using both applications via molecular formula and monoisotopic mass searches followed by rank-ordering of candidate compounds by associated references or data sources. A greater percentage of chemicals ranked in the top position when using the Dashboard, indicating an advantage of this application over ChemSpider for identifying known unknowns using data source ranking. Additional approaches are being developed for inclusion into a non-targeted analysis workflow as part of the CompTox Chemistry Dashboard. This work shows the potential for use of the Dashboard in exposure assessment and risk decision-making through significant improvements in non-targeted chemical identification. C1 [McEachran, Andrew D.] US FDA, Oak Ridge Inst Sci & Educ, Res Participat Program, 109 TW Alexander Dr, Durham, NC 27711 USA. [Sobus, Jon R.] US FDA, Natl Exposure Res Lab, Off Res & Dev, 109 TW Alexander Dr, Durham, NC 27711 USA. [Williams, Antony J.] US FDA, Natl Ctr Computat Toxicol, Off Res & Dev, 109 TW Alexander Dr, Durham, NC 27711 USA. RP McEachran, AD (reprint author), US FDA, Oak Ridge Inst Sci & Educ, Res Participat Program, 109 TW Alexander Dr, Durham, NC 27711 USA.; Williams, AJ (reprint author), US FDA, Natl Ctr Computat Toxicol, Off Res & Dev, 109 TW Alexander Dr, Durham, NC 27711 USA. EM mceachran.andrew@epa.gov; williams.antony@epa.gov OI McEachran, Andrew/0000-0003-1423-330X FU US EPA; DOE FX The authors would like to thank Jim Little for graciously providing the dataset used in Little et al. (2012). This work was supported in part by an appointment to the ORISE participant research program supported by an interagency agreement between the US EPA and DOE. This work has been internally reviewed at the US EPA and has been approved for publication. The views expressed in this paper are those of the authors and do not necessarily represent the views or policies of the U.S. Environmental Protection Agency. NR 24 TC 0 Z9 0 U1 5 U2 5 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1618-2642 EI 1618-2650 J9 ANAL BIOANAL CHEM JI Anal. Bioanal. Chem. PD MAR PY 2017 VL 409 IS 7 BP 1729 EP 1735 DI 10.1007/s00216-016-0139-z PG 7 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA EL1JS UT WOS:000394377200002 PM 27987027 ER PT J AU Yun, YJ Araujo, JR Melaet, G Baek, J Archanjo, BS Oh, M Alivisatos, AP Somorjai, GA AF Yun, Yongju Araujo, Joyce R. Melaet, Gerome Baek, Jayeon Archanjo, Braulio S. Oh, Myounghwan Alivisatos, A. Paul Somorjai, Gabor A. TI Activation of Tungsten Oxide for Propane Dehydrogenation and Its High Catalytic Activity and Selectivity SO CATALYSIS LETTERS LA English DT Article DE Heterogeneous catalysis; Dehydrogenation; Tungsten oxide; Reduction; Oxidation state ID DIFFUSE-REFLECTANCE SPECTROSCOPY; OXIDATIVE DEHYDROGENATION; METAL-OXIDES; PERFORMANCE; CHEMISTRY; ISOBUTANE; GALLIUM; PROPENE; HEXANES; ALKANES AB Dehydrogenation of propane to propene is one of the important reactions for the production of higher-value chemical intermediates. In the commercial processes, platinum- or chromium oxide-based catalysts have been used for catalytic propane dehydrogenation. Herein, we first report that bulk tungsten oxide can serve as the catalyst for propane dehydrogenation. Tungsten oxide is activated by hydrogen pretreatment and/or co-feeding of hydrogen. Its catalytic activity strongly depends on hydrogen pretreatment time and partial pressure of hydrogen in the feed gas. The activation of tungsten oxide by hydrogen is attributed to reduction of the metal oxide and presence of multivalent oxidation states. Comparison of the catalytic performance of partially reduced WO3-x to other highly active metal oxides shows that WO3-x exhibits superior catalytic activity and selectivity than Cr2O3 and Ga2O3. The findings of this work provide the possibility for activation of metal oxides for catalytic reactions and the opportunity for the development of new type of catalytic systems utilizing partially reduced metal oxides. [GRAPHICS] . C1 [Yun, Yongju; Melaet, Gerome; Baek, Jayeon; Oh, Myounghwan; Alivisatos, A. Paul; Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Yun, Yongju; Araujo, Joyce R.; Melaet, Gerome; Baek, Jayeon; Archanjo, Braulio S.; Oh, Myounghwan; Alivisatos, A. Paul; Somorjai, Gabor A.] Lawrence Berkeley Natl Lab, Div Mat Sci, One Cyclotron Rd, Berkeley, CA 94720 USA. [Alivisatos, A. Paul; Somorjai, Gabor A.] Lawrence Berkeley Natl Lab, Div Chem Sci, One Cyclotron Rd, Berkeley, CA 94720 USA. [Araujo, Joyce R.; Archanjo, Braulio S.] Natl Inst Metrol Qual & Technol, Div Mat Metrol, BR-25250020 Duque De Caxias, RJ, Brazil. [Alivisatos, A. Paul; Somorjai, Gabor A.] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Alivisatos, AP; Somorjai, GA (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Alivisatos, AP; Somorjai, GA (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, One Cyclotron Rd, Berkeley, CA 94720 USA.; Alivisatos, AP; Somorjai, GA (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, One Cyclotron Rd, Berkeley, CA 94720 USA.; Alivisatos, AP; Somorjai, GA (reprint author), Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. EM paul.alivisatos@berkeley.edu; somorjai@berkeley.edu FU Dow Chemical Company through Core-Shell Catalysis Project [20120984]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; CNPq [234217/2014-6] FX We thank the financial support from the Dow Chemical Company through funding for the Core-Shell Catalysis Project, Contract No. 20120984 to University of California, Berkeley. The user project at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. We are grateful to Dr. David Barton, Dr. Pete Nickias, and Dr. Trevor Ewers from Dow Chemical Co. for fruitful discussions. Joyce R. Araujo and B.S. Archanjo acknowledge CNPq for their fellowships 234217/2014-6 and 234217/2014-6, respectively. NR 37 TC 0 Z9 0 U1 10 U2 10 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1011-372X EI 1572-879X J9 CATAL LETT JI Catal. Lett. PD MAR PY 2017 VL 147 IS 3 BP 622 EP 632 DI 10.1007/s10562-016-1915-2 PG 11 WC Chemistry, Physical SC Chemistry GA EL9XD UT WOS:000394972500002 ER PT J AU Hunsberger, M AF Hunsberger, Maren TI Means of promotion of innovation in hydrogen vehicles SO DYNA LA Spanish DT Editorial Material C1 [Hunsberger, Maren] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Hunsberger, M (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU FEDERACION ASOCIACIONES INGENIEROS INDUSTRIALES ESPANA PI BILBAO PA ALAMEDA DE MAZARREDO, BILBAO, 69-48009, SPAIN SN 0012-7361 EI 1989-1490 J9 DYNA-BILBAO JI Dyna PD MAR-APR PY 2017 VL 92 IS 2 BP 127 EP 128 PG 2 WC Engineering, Multidisciplinary SC Engineering GA EO1HY UT WOS:000396450500003 ER PT J AU Jian, Y Messer, LC Jagai, JS Rappazzo, KM Gray, CL Grabich, SC Lobdell, DT AF Jian, Yun Messer, Lynne C. Jagai, Jyotsna S. Rappazzo, Kristen M. Gray, Christine L. Grabich, Shannon C. Lobdell, Danelle T. TI Associations between Environmental Quality and Mortality in the Contiguous United States, 2000-2005 SO ENVIRONMENTAL HEALTH PERSPECTIVES LA English DT Article ID CANCER-SOCIETY COHORT; HAZARDOUS-WASTE; AIR-POLLUTION; US COUNTIES; HEALTH; INEQUALITIES; DEPRIVATION; PREVALENCE; PATTERNS; JUSTICE AB Background: Assessing cumulative effects of the multiple environmental factors influencing mortality remains a challenging task. Objectives: This study aimed to examine the associations between cumulative environmental quality and all-cause and leading cause-specific (heart disease, cancer, and stroke) mortality rates. Methods: We used the overall Environmental Quality Index (EQI) and its five domain indices (air, water, land, built, and sociodemographic) to represent environmental exposure. Associations between the EQI and mortality rates (CDC WONDER) for counties in the contiguous United States (n = 3,109) were investigated using multiple linear regression models and random intercept and random slope hierarchical models. Urbanicity, climate, and a combination of the two were used to explore the spatial patterns in the associations. Results: We found 1 standard deviation increase in the overall EQI (worse environment) was associated with a mean 3.22% (95% CI: 2.80%, 3.64%) increase in all-cause mortality, a 0.54%(95% CI: -0.17%, 1.25%) increase in heart disease mortality, a 2.71% (95% CI: 2.21%, 3.22%) increase in cancer mortality, and a 2.25% (95% CI: 1.11%, 3.39%) increase in stroke mortality. Among the environmental domains, the associations ranged from -1.27% (95% CI: -1.70%, -0.84%) to 3.37% (95% CI: 2.90%, 3.84%) for all-cause mortality, -2.62% (95% CI: -3.52%, -1.73%) to 4.50% (95% CI: 3.73%, 5.27%) for heart disease mortality, -0.88% (95% CI: -2.12%, 0.36%) to 3.72% (95% CI: 2.38%, 5.06%) for stroke mortality, and -0.68% (95% CI: -1.19%, -0.18%) to 3.01% (95% CI: 2.46%, 3.56%) for cancer mortality. Air had the largest associations with all-cause, heart disease, and cancer mortality, whereas the socio-demographic index had the largest association with stroke mortality. Across the urbanicity gradient, no consistent trend was found. Across climate regions, the associations ranged from 2.29% (95% CI: 1.87%, 2.72%) to 5.30% (95% CI: 4.30%, 6.30%) for overall EQI, and larger associations were generally found in dry areas for both overall EQI and domain indices. Conclusions: These results suggest that poor environmental quality, particularly poor air quality, was associated with increased mortality and that associations vary by urbanicity and climate region. C1 [Jian, Yun; Gray, Christine L.] US EPA, Oak Ridge Inst Sci & Educ, NHEERL, Chapel Hill, NC USA. [Messer, Lynne C.] Portland State Univ, Coll Urban & Publ Affairs, Sch Community Hlth, Portland, OR 97207 USA. [Jagai, Jyotsna S.] Univ Illinois, Sch Publ Hlth, Div Environm & Occupat Hlth Sci, Chicago, IL USA. [Rappazzo, Kristen M.; Grabich, Shannon C.; Lobdell, Danelle T.] US EPA, NHEERL, Chapel Hill, NC USA. [Gray, Christine L.] UNC Gillings, Sch Global Publ Hlth, Chapel Hill, NC USA. RP Lobdell, DT (reprint author), US EPA, Natl Hlth & Environm Effects Res Lab, MD 58A, Res Triangle Pk, NC 27711 USA. EM lobdell.danelle@epa.gov FU U.S. Environmental Protection Agency (EPA) Office of Research and Development (ORD) [EP12D000264, EP09D000003]; Internship/Research Participation Program at Office of Research and Development (NHEERL); U.S. EPA FX The U.S. Environmental Protection Agency (EPA) Office of Research and Development (ORD) partially funded the research with L.C.M. (contracts EP12D000264 and EP09D000003); Y.J., J.S.J., and C.L.G. were supported in part by an appointment to the Internship/Research Participation Program at Office of Research and Development (NHEERL), U.S. EPA, administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and the U.S. EPA. NR 38 TC 0 Z9 0 U1 3 U2 3 PU US DEPT HEALTH HUMAN SCIENCES PUBLIC HEALTH SCIENCE PI RES TRIANGLE PK PA NATL INST HEALTH, NATL INST ENVIRONMENTAL HEALTH SCIENCES, PO BOX 12233, RES TRIANGLE PK, NC 27709-2233 USA SN 0091-6765 EI 1552-9924 J9 ENVIRON HEALTH PERSP JI Environ. Health Perspect. PD MAR PY 2017 VL 125 IS 3 BP 355 EP 362 DI 10.1289/EHP119 PG 8 WC Environmental Sciences; Public, Environmental & Occupational Health; Toxicology SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Toxicology GA EN0QL UT WOS:000395714400015 PM 27713110 ER PT J AU Quach, TT AF Tu-Thach Quach TI Vehicle Track Segmentation Using Higher Order Random Fields SO IEEE GEOSCIENCE AND REMOTE SENSING LETTERS LA English DT Article DE Image segmentation; random fields; synthetic aperture imaging; vehicle track AB We present an approach to segment vehicle tracks in coherent change detection images, a product of combining two synthetic aperture radar images taken at different times. The approach uses multiscale higher order random field models to capture track statistics, such as curvatures and their parallel nature, that are not currently utilized in existing methods. These statistics are encoded as 3-by-3 patterns at different scales. The model can complete disconnected tracks often caused by sensor noise and various environmental effects. Coupling the model with a simple classifier, our approach is effective at segmenting salient tracks. We improve the F-measure on a standard vehicle track data set to 0.963, up from 0.897 obtained by the current state-of-the-art method. C1 [Tu-Thach Quach] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Quach, TT (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM tong@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 17 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1545-598X EI 1558-0571 J9 IEEE GEOSCI REMOTE S JI IEEE Geosci. Remote Sens. Lett. PD MAR PY 2017 VL 14 IS 3 BP 369 EP 373 DI 10.1109/LGRS.2016.2643564 PG 5 WC Geochemistry & Geophysics; Engineering, Electrical & Electronic; Remote Sensing; Imaging Science & Photographic Technology SC Geochemistry & Geophysics; Engineering; Remote Sensing; Imaging Science & Photographic Technology GA EN3KY UT WOS:000395908600019 ER PT J AU Schneider, KP Tuffner, FK Elizondo, MA Liu, CC Xu, Y Ton, D AF Schneider, Kevin P. Tuffner, Francis K. Elizondo, Marcelo A. Liu, Chen-Ching Xu, Yin Ton, Dan TI Evaluating the Feasibility to Use Microgrids as a Resiliency Resource SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Black start; distribution system analysis; in-rush; power simulation; power modeling; resiliency; restoration; smart grid AB Regulated electricity utilities are required to provide safe and reliable service to their customers at a reasonable cost. To balance the objectives of reliable service and reasonable cost, utilities build and operate their systems to operate under typical historic conditions. As a result, when abnormal events such as major storms or disasters occur, it is not uncommon to have extensive interruptions in service to the end-use customers. Because it is not cost effective to make the existing electrical infrastructure 100% reliable, society has come to expect disruptions during abnormal events. However, with the increasing number of abnormal weather events, the public is becoming less tolerant of these disruptions. One possible solution is to deploy microgrids as part of a coordinated resiliency plan to minimize the interruption of power to essential loads. This paper evaluates the feasibility of using microgrids as a resiliency resource, including their possible benefits and the associated technical challenges. A use-case of an operational microgrid is included. C1 [Schneider, Kevin P.; Tuffner, Francis K.; Elizondo, Marcelo A.] Pacific Northwest Natl Labs, Battelle Seattle Res Ctr, Seattle, WA 98109 USA. [Liu, Chen-Ching] Washington State Univ, Elect Engn, Pullman, WA 99163 USA. [Liu, Chen-Ching] Washington State Univ, Energy Syst Innovat Ctr, Pullman, WA 99163 USA. [Xu, Yin] Washington State Univ, Sch Elect Engn & Comp Sci, Pullman, WA 99163 USA. [Ton, Dan] US DOE, Off Elect Delivery & Energy Reliabil, Washington, DC 20585 USA. RP Schneider, KP (reprint author), Pacific Northwest Natl Labs, Battelle Seattle Res Ctr, Seattle, WA 98109 USA. EM kevin.schneider@pnnl.gov; francis.tuffner@pnnl.gov; marcelo.elizondo@pnnl.gov; liu@eecs.wsu.edu; yxu2@eecs.wsu.edu; dan.ton@hq.doe.gov FU Pacific Northwest National Laboratory [DE-AC05-76RL01830] FX This work was supported by the Pacific Northwest National Laboratory, operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. NR 45 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 EI 1949-3061 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD MAR PY 2017 VL 8 IS 2 BP 687 EP 696 DI 10.1109/TSG.2015.2494867 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA EN2HS UT WOS:000395831200017 ER PT J AU Rahnama, S Bendtsen, JD Stoustrup, J Rasmussen, H AF Rahnama, Samira Bendtsen, Jan Dimon Stoustrup, Jakob Rasmussen, Henrik TI Robust Aggregator Design for Industrial Thermal Energy Storages in Smart Grid SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Aggregator; regulating power; robust model predictive control; thermal loads ID DEMAND RESPONSE; LOADS AB Exploitation of flexible consumption in the future smart grid requires new actors and infrastructure. In this paper, we propose a hierarchical setup in which a central controller, a so-called "aggregator," is responsible for managing the flexibilities of industrial thermal loads via a contract-based direct control policy. The aggregator manipulates the consumption profile in an optimal and robust manner in order to provide upward and downward regulating power services. To this end, we consider a robust model predictive control design at the aggregator. The performance of the proposed controller is evaluated by simulating specific case studies involving a supermarket refrigeration system and a heating, ventilation, and air conditioning chiller in conjunction with an ice storage. In addition, we provide a comparison between heterogeneous and homogeneous aggregation of different thermal loads through simulation examples. C1 [Rahnama, Samira; Bendtsen, Jan Dimon; Stoustrup, Jakob; Rasmussen, Henrik] Aalborg Univ, Dept Elect Syst Automat & Control, DK-9220 Aalborg, Denmark. [Stoustrup, Jakob] Pacific Northwest Natl Lab, Richland, WA 99352 USA. RP Rahnama, S (reprint author), Aalborg Univ, Dept Elect Syst Automat & Control, DK-9220 Aalborg, Denmark. EM sar@es.aau.dk; dimon@es.aau.dk; jakob.stoustrup@pnnl.gov; hgh.rasmussen@gmail.com OI Stoustrup, Jakob/0000-0001-9202-3135 FU Danish Government via Strategic Platform for Innovation and Research in Intelligent Power and iPower; Aalborg University FX This work was supported in part by the Danish Government via the Strategic Platform for Innovation and Research in Intelligent Power and iPower, and in part by Aalborg University. NR 28 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 EI 1949-3061 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD MAR PY 2017 VL 8 IS 2 BP 902 EP 916 DI 10.1109/TSG.2015.2481822 PG 15 WC Engineering, Electrical & Electronic SC Engineering GA EN2HS UT WOS:000395831200037 ER PT J AU Caporuscio, FA Palaich, SEM Cheshire, MC Colon, CFJ AF Caporuscio, F. A. Palaich, S. E. M. Cheshire, M. C. Colon, C. F. Jove TI Corrosion of copper and authigenic sulfide mineral growth in hydrothermal bentonite experiments SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Corrosion; Copper; Bentonite; Hydrothermal experiment; Engineered barrier; Canister ID LONG-TERM CORROSION; PURE COPPER; ENVIRONMENT; DISPOSAL; SEAWATER; BEHAVIOR; WATER AB The focus of this experimental work is to characterize interaction of bentonite with possible used-fuel waste container materials. Experiments were performed up to 300 degrees C at 150-160 bars for five to six weeks. Bentonite was saturated with a 1900 ppm K-Ca-Na-Cl-bearing water with Cu-foils. Copper rapidly degrades into chalcocite (CuS2) and minor covellite (CuS) in the presence of H2S. Chalcocite growth and corrosion pit depths were measured for four different experimental runs yielding corrosion rates between 8.8 and 116 mu m/yr depending on duration of experiment, brine composition, and clay type (bentonite vs. Opalinus Clay). Results of this research show that although pit-corrosion is demonstrated on Cu substrates, experiments show that the reactions that ensue, and the formation of minerals that develop, are extraordinarily slow. This supports the use of Cu in nuclide-containment systems as a possible engineered barrier system material. Published by Elsevier B.V. C1 [Caporuscio, F. A.; Cheshire, M. C.] Los Alamos Natl Lab, Earth & Environm Sci, MS J966, Los Alamos, NM 87545 USA. [Palaich, S. E. M.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. [Colon, C. F. Jove] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Cheshire, M. C.] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Caporuscio, FA (reprint author), Los Alamos Natl Lab, Earth & Environm Sci, MS J966, Los Alamos, NM 87545 USA. EM floriec@lanl.gov FU Department of Energy, Used Fuel Disposition Campaign FX We thank Mary Kate McCarney for her help in the experimental laboratory and Doug Ware for his insights in microphotography and measurement determination. George Mason at the University of Oklahoma was instrumental in the obtaining of EMP analyses. Bentonite Performance Minerals, L.L.C. provided the bentonite for this research. This investigation was funded by the Department of Energy, Used Fuel Disposition Campaign. Los Alamos National Laboratory has assigned free release number LA-UR-16-22404 to this document. NR 44 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2017 VL 485 BP 137 EP 146 DI 10.1016/j.jnucmat.2016.12.036 PG 10 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA EK7AZ UT WOS:000394079200017 ER PT J AU Garlea, E King, MO Galloway, EC Boyd, TL Smyrl, NR Bilheux, HZ Santodonato, LJ Morrell, JS Leckey, JH AF Garlea, E. King, M. O. Galloway, E. C. Boyd, T. L. Smyrl, N. R. Bilheux, H. Z. Santodonato, L. J. Morrell, J. S. Leckey, J. H. TI Identification of lithium hydride and its hydrolysis products with neutron imaging SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID ABSORBING MATERIALS; FUEL-CELLS; SPECTROSCOPY; WATER; LI2O; LIH; TRANSMISSION; STABILITY; KINETICS; REFLECTANCE AB In this study, lithium hydride (LiH) and its hydrolysis products were investigated non-destructively with neutron radiography and neutron computed tomography. Relative neutron transmission intensities (I/I-0) were measured for LiOH, Li2O and LiH, and their linear attenuation coefficients calculated from this data. We show that Li-7 is necessary for creating large differences in I/I-0 for facile identification of these compounds. The thermal decomposition of LiOH to Li2O was also observed with neutron radiography. Computed tomography shows that the samples were fairly homogeneous, with very few macroscopic defects. The results shown here demonstrate the feasibility of observing LiH hydrolysis with neutron imaging techniques in real time. Crown Copyright (C) 2017 Published by Elsevier B.V. All rights reserved. C1 [Garlea, E.; Boyd, T. L.; Smyrl, N. R.; Morrell, J. S.; Leckey, J. H.] Y12 Natl Secur Complex, POB 2009, Oak Ridge, TN 37831 USA. [King, M. O.; Galloway, E. C.] AWE Plc, Aldermaston RG7 4PR, Berks, England. [Bilheux, H. Z.; Santodonato, L. J.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP King, MO (reprint author), AWE Plc, Aldermaston RG7 4PR, Berks, England. EM martin.king@awe.co.uk FU Scientific User Facilities Division, the Office of Basic Energy Sciences, the U.S. Department of Energy; agency of the United States Government [DE NA0001942]; United States Government [DE NA0001942]; Y-12 National Security Complex Plant Directed Research, Development and Demonstration program FX Funding for this research was provided by the Y-12 National Security Complex Plant Directed Research, Development and Demonstration program. The High Flux Isotope Reactor (HFIR) user facility, Oak Ridge National Laboratory, is supported by the Scientific User Facilities Division, the Office of Basic Energy Sciences, the U.S. Department of Energy. This work of authorship and those incorporated herein were in part prepared by Consolidated Nuclear Security, LLC (CNS) Pantex Plant/Y-12 National Security Complex as accounts of work sponsored by an agency of the United States Government under contract DE NA0001942. Neither the United States Government nor any agency thereof, nor CNS, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, use made, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency or contractor thereof, or by CNS. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency or contractor thereof, or by CNS. This document has been authored by CNS LLC, a contractor of the United States Government under contract DE NA0001942, or a subcontractor thereof. Accordingly, the United States Government retains a paid up, nonexclusive, irrevocable, worldwide license to publish or reproduce the published form of this contribution, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, or allow others to do so, for United States Government purposes. NR 55 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2017 VL 485 BP 147 EP 153 DI 10.1016/j.jnucmat.2016.12.012 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA EK7AZ UT WOS:000394079200018 ER PT J AU Arvans, D Jung, YC Antonopoulos, D Koval, J Granja, I Bashir, M Karrar, E Roy-Chowdhury, J Musch, M Asplin, J Chang, E Hassan, H AF Arvans, Donna Jung, Yong-Chul Antonopoulos, Dionysios Koval, Jason Granja, Ignacio Bashir, Mohamed Karrar, Eltayeb Roy-Chowdhury, Jayanta Musch, Mark Asplin, John Chang, Eugene Hassan, Hatim TI Oxalobacter formigenes-Derived Bioactive Factors Stimulate Oxalate Transport by Intestinal Epithelial Cells SO JOURNAL OF THE AMERICAN SOCIETY OF NEPHROLOGY LA English DT Article ID DYSPLASIA SULFATE TRANSPORTER; CONGENITAL CHLORIDE DIARRHEA; URINARY OXALATE; STONE DISEASE; PRIMARY HYPEROXALURIA; KIDNEY-STONES; DEGRADING BACTERIA; ANION TRANSPORTER; EXCHANGER; EXCRETION AB Hyperoxaluria is a major risk factor for kidney stones and has no specific therapy, although Oxalobacter formigenes colonization is associated with reduced stone risk. O. formigenes interacts with colonic epithelium and induces colonic oxalate secretion, thereby reducing urinary oxalate excretion, via an unknown secretagogue. The difficulties in sustaining O. formigenes colonization underscore the need to identify the derived factors inducing colonic oxalate secretion. We therefore evaluated the effects of O. formigenes culture conditioned medium (CM) on apical C-14-oxalate uptake by human intestinal Caco-2-BBE cells. Compared with control medium, O. formigenes CM significantly stimulated oxalate uptake (>2.4-fold), whereas CM from Lactobacillus acidophilus did not. Treating the O. formigenes CM with heat or pepsin completely abolished this bioactivity, and selective ultrafiltration of the CM revealed that the O. formigenes-derived factors have molecular masses of 10-30 kDa. Treatment with the protein kinase A inhibitor H89 or the anion exchange inhibitor 4,4'-diisothiocyano-2,2'-stilbenedisulfonic acid completely blocked the CM-induced oxalate transport. Knockdown of the oxalate transporter SLC26A6 also significantly restricted the induction of oxalate transport by CM. In a mouse model of primary hyperoxaluria type 1, rectal administration of O. formigenes CM significantly reduced (>32.5%) urinary oxalate excretion and stimulated (>42%) distal colonic oxalate secretion. We conclude that O. formigenes-derived bioactive factors stimulate oxalate transport in intestinal cells through mechanisms including PKA activation. The reduction in urinary oxalate excretion in hyperoxaluric mice treated with O. formigenes CM reflects the in vivo retention of biologic activity and the therapeutic potential of these factors. C1 [Arvans, Donna; Jung, Yong-Chul; Antonopoulos, Dionysios; Bashir, Mohamed; Karrar, Eltayeb; Musch, Mark; Chang, Eugene; Hassan, Hatim] Univ Chicago, Dept Med, 5841 S Maryland Ave, Chicago, IL 60637 USA. [Antonopoulos, Dionysios; Koval, Jason] Argonne Natl Lab, Biosci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Granja, Ignacio; Asplin, John] Litholink Corp, Lab Corp Amer Holdings, Chicago, IL USA. [Roy-Chowdhury, Jayanta] Albert Einstein Coll Med, Dept Med, New York, NY USA. RP Hassan, H (reprint author), Univ Chicago, Nephrol Sect, Dept Med, 5841 S Maryland Ave,MC5100, Chicago, IL 60637 USA. EM hhassan@medicine.bsd.uchicago.edu FU National Institutes of Health [K08-DK067245, P30DK42086] FX This work was supported by National Institutes of Health grants K08-DK067245 (H.H.) and P30DK42086 (the Digestive Disease Research Center of the University of Chicago). NR 71 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC NEPHROLOGY PI WASHINGTON PA 1725 I ST, NW STE 510, WASHINGTON, DC 20006 USA SN 1046-6673 EI 1533-3450 J9 J AM SOC NEPHROL JI J. Am. Soc. Nephrol. PD MAR PY 2017 VL 28 IS 3 BP 876 EP 887 DI 10.1681/ASN.2016020132 PG 12 WC Urology & Nephrology SC Urology & Nephrology GA EM1AG UT WOS:000395049000018 PM 27738124 ER PT J AU Siw, SC Miller, N Alvin, M Chyu, M AF Siw, Sin Chien Miller, Nicholas Alvin, Maryanne Chyu, Minking TI Heat Transfer Performance of Internal Cooling Channel With Single-Row Jet Impingement Array by Varying Flow Rates SO JOURNAL OF THERMAL SCIENCE AND ENGINEERING APPLICATIONS LA English DT Article ID IMPINGING JETS AB The current detailed experimental study focuses on the optimization of heat transfer performance through jet impingement by varying the coolant flow rate to each individual jet. The test section consists of an array of jets, each jet individually fed and metered separately, that expel coolant into the channel and exit through one end. The diameter D, height-to-diameter H/D, and jet spacing-to-diameter S/D are all held constant at 9.53 mm, 2, and 4, respectively. Upon defining the optimum flow rate for each jet, varying diameter jet plates are designed and tested using a similar test setup with the addition of a plenum. Two test cases are conducted by varying the jet diameter within 10% compared to the benchmark jet diameter, 9.53 mm. The Reynolds number, which is based on hydraulic diameter of the channel and total mass flow rate entering the channel, ranges from approximately 52,000 up to 78,000. The transient liquid crystal technique is employed in this study to determine the local and average heat transfer coefficient distributions on the target plate. Commercially available computational fluid dynamics software, ANSYS CFX, is used to qualitatively correlate the experimental results and to fully understand the flow field distributions within the channel. The results revealed that varying the jet flow rates, total flow varied by approximately +/- 5% from that of the baseline case, the heat transfer enhancement on the target surface is enhanced up to approximately 35%. However, when transitioning to the varying diameter jet plate, this significant enhancement is suppressed due to the nature of flow distribution from the plenum, combined with the complicated crossflow effects. C1 [Siw, Sin Chien; Miller, Nicholas; Chyu, Minking] Univ Pittsburgh, Dept Mech Engn, Pittsburgh, PA 15261 USA. [Alvin, Maryanne] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. RP Siw, SC (reprint author), Univ Pittsburgh, Dept Mech Engn, Pittsburgh, PA 15261 USA. FU National Energy Technology Laboratory [DE-FE-0004000] FX This research was performed at the University of Pittsburgh in support of the National Energy Technology Laboratory under Contract No. DE-FE-0004000. The authors wish to thank Mr. Richard Dennis at DOE NETL for his continued support. NR 34 TC 0 Z9 0 U1 5 U2 5 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 1948-5085 EI 1948-5093 J9 J THERM SCI ENG APPL JI J. Therm. Sci. Eng. Appl. PD MAR PY 2017 VL 9 IS 1 AR 011015 DI 10.1115/1.4034686 PG 10 WC Thermodynamics; Engineering, Mechanical SC Thermodynamics; Engineering GA EL2EX UT WOS:000394434000015 ER PT J AU Zolper, TJ He, YF Delferro, M Shiller, P Doll, G LotfizadehDehkordi, B Ren, N Lockwood, F Marks, TJ Chung, YW Greco, A AF Zolper, Thomas J. He, Yifeng Delferro, Massimiliano Shiller, Paul Doll, Gary LotfizadehDehkordi, Babak Ren, Ning Lockwood, Frances Marks, Tobin J. Chung, Yip-Wah Greco, Aaron TI Investigation of Shear-Thinning Behavior on Film Thickness and Friction Coefficient of Polyalphaolefin Base Fluids With Varying Olefin Copolymer Content SO JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME LA English DT Article DE elastohydrodynamic lubrication; fluid friction (traction); lubricant additives; viscosity ID ELASTOHYDRODYNAMIC LUBRICATION; ENERGY EFFICIENCY; POINT CONTACTS; BOUNDARY; TRACTION; RHEOLOGY; OILS; LIQUIDS; EHD AB This study investigates the rheological properties, elastohydrodynamic (EHD) film-forming capability, and friction coefficients of low molecular mass poly-alpha-olefin (PAO) base stocks with varying contents of high molecular mass olefin copolymers (OCPs) to assess their shear stability and their potential for energy-efficient lubrication. Several PAO-OCP mixtures were blended in order to examine the relationship between their additive content and tribological performance. Gel permeation chromatography (GPC) and nuclear magnetic resonance (NMR) spectroscopy were used to characterize the molecular masses and structures, respectively. Density, viscosity, EHD film thickness, and friction were measured at 303 K, 348 K, and 398 K. Film thickness and friction were studied at entrainment speeds relevant to the boundary, mixed, and full-film lubrication regimes. The PAO-OCP mixtures underwent temporary shear-thinning resulting in decreases in film thickness and hydrodynamic friction. These results demonstrate that the shear characteristics of PAO-OCP mixtures can be tuned with the OCP content and provide insight into the effects of additives on EHD characteristics. C1 [Zolper, Thomas J.] Univ Wisconsin, Dept Mech Engn, Platteville, WI 53818 USA. [Zolper, Thomas J.; He, Yifeng; Chung, Yip-Wah] Northwestern Univ, Dept Mech Engn, Evanston, IL 60208 USA. [He, Yifeng] SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R China. [Delferro, Massimiliano] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Shiller, Paul; Doll, Gary] Univ Akron, Dept Civil Engn, Akron, OH 44325 USA. [LotfizadehDehkordi, Babak] Univ Akron, Dept Mech Engn, Akron, OH 44325 USA. [Ren, Ning; Lockwood, Frances] Ashland Corp, New Prod Dev Lab, Lexington, KY 40509 USA. [Marks, Tobin J.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Chung, Yip-Wah] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Greco, Aaron] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Zolper, TJ (reprint author), Univ Wisconsin, Dept Mech Engn, Platteville, WI 53818 USA.; Zolper, TJ (reprint author), Northwestern Univ, Dept Mech Engn, Evanston, IL 60208 USA. EM Zolpert@uwplatt.edu FU U.S. Department of Energy (DOE) [DE-EE0006449]; Ashland, Inc.; NSF [CHE-1048773] FX Research at Northwestern University and Argonne National Laboratory was supported by U.S. Department of Energy (DOE; Grant No. DE-EE0006449). The authors also thank Ashland, Inc., for partial support of this research. Purchases of the NMR instrumentation at the Northwestern Integrated Molecular Structure Education and Research Center (IMSERC) at NU were supported by NSF Grant No. CHE-1048773. NR 62 TC 0 Z9 0 U1 4 U2 4 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0742-4787 EI 1528-8897 J9 J TRIBOL-T ASME JI J. Tribol.-Trans. ASME PD MAR PY 2017 VL 139 IS 2 AR 021504 DI 10.1115/1.4033716 PG 9 WC Engineering, Mechanical SC Engineering GA EM2EN UT WOS:000395129300008 ER PT J AU Zhang, P Gallardo, D Liu, S Gao, YM Li, TC Wang, Y Chen, ZG Zhang, X AF Zhang, Peng Gallardo, Daniel Liu, Sheng Gao, Yuanmei Li, Tongcang Wang, Yuan Chen, Zhigang Zhang, Xiang TI Vortex degeneracy lifting and Aharonov-Bohm-like interference in deformed photonic graphene SO OPTICS LETTERS LA English DT Article ID BLOCH BAND; POTENTIALS; PHASE; FIELDS AB Photonic graphene, a honeycomb lattice of evanescently coupled waveguides, has provided a superior platform for investigating a host of fundamental phenomena such as unconventional edge states, synthetic magnetic fields, photonic Landau levels, Floquet topological insulators, and pseudospin effects. Here, we demonstrate both experimentally and numerically, topological vortex degeneracy lifting and Aharonov-Bohm-like interference from local deformation in a photonic honeycomb lattice. When a single valley is excited, lattice deformation leads to the generation of a vortex pair due to the lifting of degeneracy associated with pseudospin states. In the case of double-valley excitation, we observe the Aharonov-Bohm-like interference merely due to the deformation of the graphene lattice, which gives rise to an artificial gauge field. Our results may provide insight into the understanding of similar phenomena in other graphene-like materials and structures. (C) 2017 Optical Society of America C1 [Zhang, Peng; Gallardo, Daniel; Liu, Sheng; Gao, Yuanmei; Chen, Zhigang] San Francisco State Univ, Dept Phys & Astron, San Francisco, CA 94132 USA. [Zhang, Peng; Li, Tongcang; Wang, Yuan; Zhang, Xiang] Univ Calif Berkeley, Natl Sci Fdn, Nanoscale Sci & Engn Ctr, 3112 Etcheverry Hall, Berkeley, CA 94720 USA. [Liu, Sheng] Northwestern Polytech Univ, MOE Key Lab Space Appl Phys & Chem, Xian 710072, Peoples R China. [Liu, Sheng] Northwestern Polytech Univ, Sch Sci, Xian 710072, Peoples R China. [Gao, Yuanmei] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China. [Chen, Zhigang] Nankai Univ, MOE Key Lab Weak Light Nonlinear Photon, Tianjin 300457, Peoples R China. [Chen, Zhigang] Nankai Univ, Sch Phys, Tianjin 300457, Peoples R China. [Zhang, Xiang] Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Chen, ZG (reprint author), San Francisco State Univ, Dept Phys & Astron, San Francisco, CA 94132 USA.; Zhang, X (reprint author), Univ Calif Berkeley, Natl Sci Fdn, Nanoscale Sci & Engn Ctr, 3112 Etcheverry Hall, Berkeley, CA 94720 USA.; Chen, ZG (reprint author), Nankai Univ, MOE Key Lab Weak Light Nonlinear Photon, Tianjin 300457, Peoples R China.; Chen, ZG (reprint author), Nankai Univ, Sch Phys, Tianjin 300457, Peoples R China.; Zhang, X (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM zhigang@sfsu.edu; xiang@berkeley.edu RI Wang, Yuan/F-7211-2011 NR 37 TC 0 Z9 0 U1 0 U2 0 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 0146-9592 EI 1539-4794 J9 OPT LETT JI Opt. Lett. PD MAR 1 PY 2017 VL 42 IS 5 BP 915 EP 918 DI 10.1364/OL.42.000915 PG 4 WC Optics SC Optics GA EL2PH UT WOS:000394461400007 PM 28248330 ER PT J AU Abdollahi, S Ackermann, M Ajello, M Albert, A Atwood, WB Baldini, L Barbiellini, G Bellazzini, R Bissaldi, E Bloom, ED Bonino, R Bottacini, E Brandt, TJ Bruel, P Buson, S Caragiulo, M Cavazzuti, E Chekhtman, A Ciprini, S Costanza, F Cuoco, A Cutini, S D'Ammando, F de Palma, F Desiante, R Digel, SW Di Lalla, N Di Mauro, M Di Venere, L Donaggio, B Drell, PS Favuzzi, C Focke, WB Fukazawa, Y Funk, S Fusco, P Gargano, F Gasparrini, D Giglietto, N Giordano, F Giroletti, M Green, D Guiriec, S Harding, AK Jogler, T Johannesson, G Kamae, T Kuss, M Larsson, S Latronico, L Li, J Longo, F Loparco, F Lubrano, P Magill, JD Malyshev, D Manfreda, A Mazziotta, MN Meehan, M Michelson, PF Mitthumsiri, W Mizuno, T Moiseev, AA Monzani, ME Morselli, A Negro, M Nuss, E Ohsugi, T Omodei, N Paneque, D Perkins, JS Pesce-Rollins, M Piron, F Pivato, G Principe, G Raino, S Rando, R Razzano, M Reimer, A Reimer, O Sgro, C Simone, D Siskind, EJ Spada, F Spandre, G Spinelli, P Strong, AW Tajima, H Thayer, JB Torres, DF Troja, E Vandenbroucke, J Zaharijas, G Zimmer, S AF Abdollahi, S. Ackermann, M. Ajello, M. Albert, A. Atwood, W. B. Baldini, L. Barbiellini, G. Bellazzini, R. Bissaldi, E. Bloom, E. D. Bonino, R. Bottacini, E. Brandt, T. J. Bruel, P. Buson, S. Caragiulo, M. Cavazzuti, E. Chekhtman, A. Ciprini, S. Costanza, F. Cuoco, A. Cutini, S. D'Ammando, F. de Palma, F. Desiante, R. Digel, S. W. Di Lalla, N. Di Mauro, M. Di Venere, L. Donaggio, B. Drell, P. S. Favuzzi, C. Focke, W. B. Fukazawa, Y. Funk, S. Fusco, P. Gargano, F. Gasparrini, D. Giglietto, N. Giordano, F. Giroletti, M. Green, D. Guiriec, S. Harding, A. K. Jogler, T. Johannesson, G. Kamae, T. Kuss, M. Larsson, S. Latronico, L. Li, J. Longo, F. Loparco, F. Lubrano, P. Magill, J. D. Malyshev, D. Manfreda, A. Mazziotta, M. N. Meehan, M. Michelson, P. F. Mitthumsiri, W. Mizuno, T. Moiseev, A. A. Monzani, M. E. Morselli, A. Negro, M. Nuss, E. Ohsugi, T. Omodei, N. Paneque, D. Perkins, J. S. Pesce-Rollins, M. Piron, F. Pivato, G. Principe, G. Raino, S. Rando, R. Razzano, M. Reimer, A. Reimer, O. Sgro, C. Simone, D. Siskind, E. J. Spada, F. Spandre, G. Spinelli, P. Strong, A. W. Tajima, H. Thayer, J. B. Torres, D. F. Troja, E. Vandenbroucke, J. Zaharijas, G. Zimmer, S. CA Fermi-LAT Collaboration TI Search for Cosmic-Ray Electron and Positron Anisotropies with Seven Years of Fermi Large Area Telescope Data SO PHYSICAL REVIEW LETTERS LA English DT Article AB The Large Area Telescope on board the Fermi Gamma-ray Space Telescope has collected the largest ever sample of high-energy cosmic-ray electron and positron events since the beginning of its operation. Potential anisotropies in the arrival directions of cosmic-ray electrons or positrons could be a signature of the presence of nearby sources. We use almost seven years of data with energies above 42 GeV processed with the Pass 8 reconstruction. The present data sample can probe dipole anisotropies down to a level of 10(-3). We take into account systematic effects that could mimic true anisotropies at this level. We present a detailed study of the event selection optimization of the cosmic-ray electrons and positrons to be used for anisotropy searches. Since no significant anisotropies have been detected on any angular scale, we present upper limits on the dipole anisotropy. The present constraints are among the strongest to date probing the presence of nearby young and middle-aged sources. C1 [Abdollahi, S.; Fukazawa, Y.] Hiroshima Univ, Dept Phys Sci, Hiroshima 7398526, Japan. [Ackermann, M.] Deutsch Elektronen Synchrotron DESY, D-15738 Zeuthen, Germany. [Ajello, M.] Clemson Univ, Dept Phys & Astron, Kinard Lab Phys, Clemson, SC 29634 USA. [Albert, A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Atwood, W. B.] Univ Calif Santa Cruz, Dept Phys, Santa Cruz Inst Particle Phys, Santa Cruz, CA 95064 USA. [Atwood, W. B.] Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Baldini, L.; Di Lalla, N.; Manfreda, A.] Univ Pisa, Dipartimento Fis Enrico Fermi, I-56126 Pisa, Italy. [Baldini, L.; Bellazzini, R.; Di Lalla, N.; Kuss, M.; Manfreda, A.; Pesce-Rollins, M.; Pivato, G.; Razzano, M.; Sgro, C.; Spada, F.; Spandre, G.] Ist Nazl Fis Nucl, Sez Pisa, I-56127 Pisa, Italy. [Barbiellini, G.; Longo, F.; Zaharijas, G.] Ist Nazl Fis Nucl, Sez Trieste, I-34127 Trieste, Italy. [Barbiellini, G.; Longo, F.] Univ Trieste, Dipartimento Fis, I-34127 Trieste, Italy. [Bissaldi, E.; Caragiulo, M.; Di Venere, L.; Favuzzi, C.; Fusco, P.; Giglietto, N.; Giordano, F.; Loparco, F.; Raino, S.; Spinelli, P.] Univ Bari, Dipartimento Fis M Merlin, I-70126 Bari, Italy. [Bissaldi, E.; Caragiulo, M.; Di Venere, L.; Favuzzi, C.; Fusco, P.; Giglietto, N.; Giordano, F.; Loparco, F.; Raino, S.; Spinelli, P.] Politecn Bari, Dipartimento Fis M Merlin, I-70126 Bari, Italy. [Bissaldi, E.; Caragiulo, M.; Costanza, F.; de Palma, F.; Di Venere, L.; Favuzzi, C.; Fusco, P.; Gargano, F.; Giglietto, N.; Giordano, F.; Loparco, F.; Mazziotta, M. N.; Raino, S.; Simone, D.; Spinelli, P.] Ist Nazl Fis Nucl, Sez Bari, I-70126 Bari, Italy. [Bloom, E. D.; Bottacini, E.; Digel, S. W.; Di Mauro, M.; Drell, P. S.; Focke, W. B.; Michelson, P. F.; Monzani, M. E.; Omodei, N.; Reimer, A.; Reimer, O.; Tajima, H.; Thayer, J. B.] Stanford Univ, Dept Phys, Kavli Inst Particle Astrophys & Cosmol, WW Hansen Expt Phys Lab, Stanford, CA 94305 USA. [Bloom, E. D.; Bottacini, E.; Digel, S. W.; Di Mauro, M.; Drell, P. S.; Focke, W. B.; Michelson, P. F.; Monzani, M. E.; Omodei, N.; Reimer, A.; Reimer, O.; Tajima, H.; Thayer, J. B.] Stanford Univ, SLAC Natl Accelerator Lab, Stanford, CA 94305 USA. [Bonino, R.; Cuoco, A.; Desiante, R.; Latronico, L.; Negro, M.] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy. [Bonino, R.; Negro, M.] Univ Turin, Dipartimento Fis, I-10125 Turin, Italy. [Brandt, T. J.; Buson, S.; Green, D.; Guiriec, S.; Harding, A. K.; Moiseev, A. A.; Perkins, J. S.; Troja, E.] NASA Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Bruel, P.] Ecole Polytech, CNRS, IN2P3, Lab Leprince Ringuet, F-91128 Palaiseau, France. [Cavazzuti, E.; Ciprini, S.; Cutini, S.; Gasparrini, D.] ASI, Sci Data Ctr, I-00133 Rome, Italy. [Chekhtman, A.] George Mason Univ, Coll Sci, Fairfax, VA 22030 USA. [Chekhtman, A.] Naval Res Lab, Washington, DC 20375 USA. [Ciprini, S.; Cutini, S.; Gasparrini, D.; Lubrano, P.] Ist Nazl Fis Nucl, Sez Perugia, I-06123 Perugia, Italy. [Cuoco, A.] Rhein Westfal TH Aachen, Inst Theoret Particle Phys & Cosmol, TTK, D-52056 Aachen, Germany. [D'Ammando, F.; Giroletti, M.] INAF Ist Radioastron, I-40129 Bologna, Italy. [D'Ammando, F.] Univ Bologna, Dipartimento Astron, I-40127 Bologna, Italy. [de Palma, F.] Univ Telemat Pegaso, Piazza Trieste & Trento 48, I-80132 Naples, Italy. [Desiante, R.] Univ Udine, I-33100 Udine, Italy. [Donaggio, B.; Rando, R.] Ist Nazl Fis Nucl, Sez Padova, I-35131 Padua, Italy. [Funk, S.; Malyshev, D.; Principe, G.] Erlangen Ctr Astroparticle Phys, D-91058 Erlangen, Germany. [Green, D.; Magill, J. D.; Moiseev, A. A.; Troja, E.] Univ Maryland, Dept Phys, College Pk, MD 20742 USA. [Green, D.; Magill, J. D.; Moiseev, A. A.; Troja, E.] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Jogler, T.] Friedrich Alexander Univ, Schlosspl 4, D-91054 Erlangen, Germany. [Johannesson, G.] Univ Iceland, Inst Sci, IS-107 Reykjavik, Iceland. [Kamae, T.] Univ Tokyo, Grad Sch Sci, Dept Phys, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1130033, Japan. [Larsson, S.] KTH Royal Inst Technol, AlbaNova, Dept Phys, SE-10691 Stockholm, Sweden. [Larsson, S.] AlbaNova, Oskar Klein Ctr Cosmoparticle Phys, SE-10691 Stockholm, Sweden. [Li, J.; Torres, D. F.] CSIC, Inst Space Sci IEEC, Campus UAB, E-08193 Barcelona, Spain. [Meehan, M.; Vandenbroucke, J.] Univ Wisconsin, Dept Phys, 1150 Univ Ave, Madison, WI 53706 USA. [Mitthumsiri, W.] Mahidol Univ, Dept Phys, Fac Sci, Bangkok 10400, Thailand. [Mizuno, T.; Ohsugi, T.] Hiroshima Univ, Hiroshima Astrophys Sci Ctr, Hiroshima 7398526, Japan. [Moiseev, A. A.] CRESST, Greenbelt, MD 20771 USA. [Morselli, A.] Ist Nazl Fis Nucl, Sez Roma Tor Vergata, I-00133 Rome, Italy. [Nuss, E.; Piron, F.] Univ Montpellier, IN2P3, CNRS, Lab Univers & Particules Montpellier, F-34095 Montpellier, France. [Paneque, D.] Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. [Rando, R.] Univ Padua, Dipartimento Fis & Astron G Galilei, I-35131 Padua, Italy. [Reimer, A.; Reimer, O.] Leopold Franzens Univ Innsbruck, Inst Astro & Teilchenphys, A-6020 Innsbruck, Austria. [Reimer, A.; Reimer, O.] Leopold Franzens Univ Innsbruck, Inst Theoret Phys, A-6020 Innsbruck, Austria. [Siskind, E. J.] NYCB Real Time Comp Inc, Lattingtown, NY 11560 USA. [Strong, A. W.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [Tajima, H.] Nagoya Univ, Solar Terr Environm Lab, Nagoya, Aichi 4648601, Japan. [Torres, D. F.] ICREA, E-08010 Barcelona, Spain. [Zaharijas, G.] Univ Trieste, I-34127 Trieste, Italy. [Zaharijas, G.] Univ Nova Gorica, Lab Astroparticle Phys, Vipavska 13, SI-5000 Nova Gorica, Slovenia. [Zimmer, S.] Univ Geneva, DPNC, CH-1211 Geneva 4, Switzerland. RP Costanza, F (reprint author), Ist Nazl Fis Nucl, Sez Bari, I-70126 Bari, Italy. EM francesco.costanza@cern.ch; mazziotta@ba.infn.it OI DI MAURO, MATTIA/0000-0003-2759-5625; Larsson, Stefan/0000-0003-0716-107X FU National Aeronautics and Space Administration in the United States; Department of Energy in the United States; Commissariat a l'Energie Atomique in France; Centre National de la Recherche Scientifique/Institut National de Physique Nucleaire et de Physique des Particules in France; Agenzia Spaziale Italiana in Italy; Istituto Nazionale di Fisica Nucleare in Italy; Ministry of Education, Culture, Sports, Science and Technology (MEXT) in Japan; High Energy Accelerator Research Organization (KEK) in Japan; Japan Aerospace Exploration Agency (JAXA) in Japan; K. A. Wallenberg Foundation in Sweden; Swedish Research Council in Sweden; Swedish National Space Board in Sweden; Italian Ministry of Education, University and Research (MIUR) [FIRB-2012-RBFR12PM1F] FX The Fermi LAT Collaboration acknowledges generous ongoing support from a number of agencies and institutes that have supported both the development and the operation of the LAT as well as scientific data analysis. These include the National Aeronautics and Space Administration and the Department of Energy in the United States, the Commissariat a l'Energie Atomique and the Centre National de la Recherche Scientifique/Institut National de Physique Nucleaire et de Physique des Particules in France, the Agenzia Spaziale Italiana and the Istituto Nazionale di Fisica Nucleare in Italy, the Ministry of Education, Culture, Sports, Science and Technology (MEXT), High Energy Accelerator Research Organization (KEK) and Japan Aerospace Exploration Agency (JAXA) in Japan, and the K. A. Wallenberg Foundation, the Swedish Research Council and the Swedish National Space Board in Sweden. Additional support for science analysis during the operations phase is gratefully acknowledged from the Istituto Nazionale di Astrofisica in Italy and the Centre National d'Etudes Spatiales in France. The authors acknowledge the use of HEALPix [35] described in [7]. S. B. and S. G. acknowledge support as a NASA Postdoctoral Program Fellow of USA. M. R. acknowledges funded by contract FIRB-2012-RBFR12PM1F from the Italian Ministry of Education, University and Research (MIUR). NR 28 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD MAR 1 PY 2017 VL 118 IS 9 AR 091103 DI 10.1103/PhysRevLett.118.091103 PG 7 WC Physics, Multidisciplinary SC Physics GA EN5KJ UT WOS:000396043900001 PM 28306280 ER PT J AU Zhou, XL Tamura, N Mi, ZY Lei, JL Yan, JY Zhang, LK Deng, W Ke, F Yue, BB Chen, B AF Zhou, Xiaoling Tamura, Nobumichi Mi, Zhongying Lei, Jialin Yan, Jinyuan Zhang, Lingkong Deng, Wen Ke, Feng Yue, Binbin Chen, Bin TI Reversal in the Size Dependence of Grain Rotation SO PHYSICAL REVIEW LETTERS LA English DT Article ID NANOCRYSTALLINE METALS; PLASTIC-DEFORMATION; BOUNDARY MOTION; BIOMINERALIZATION; RECRYSTALLIZATION; STRESS; GROWTH; NICKEL AB The conventional belief, based on the Read-Shockley model for the grain rotation mechanism, has been that smaller grains rotate more under stress due to the motion of grain boundary dislocations. However, in our high-pressure synchrotron Laue x-ray microdiffraction experiments, 70 nm nickel particles are found to rotate more than any other grain size. We infer that the reversal in the size dependence of the grain rotation arises from the crossover between the grain boundary dislocation-mediated and grain interior dislocationmediated deformation mechanisms. The dislocation activities in the grain interiors are evidenced by the deformation texture of nickel nanocrystals. This new finding reshapes our view on the mechanism of grain rotation and helps us to better understand the plastic deformation of nanomaterials, particularly of the competing effects of grain boundary and grain interior dislocations. C1 [Zhou, Xiaoling; Mi, Zhongying; Zhang, Lingkong; Deng, Wen; Ke, Feng; Yue, Binbin; Chen, Bin] Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China. [Zhou, Xiaoling; Tamura, Nobumichi; Yan, Jinyuan] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Lei, Jialin] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. RP Chen, B (reprint author), Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China. EM chenbin@hpstar.ac.cn FU NSAF [U1530402]; ALS Doctoral Fellowship in Residence Program; DOE Office of Science [DE-AC02-05CH11231] FX X. Z. thanks Haini Dong for DAC technique training, Yanping Yang for SEM measurements, Fang Hong for synchrotron experimental support, Hongwei Sheng, Hengzhong Zhang, Jiuhua Chen, Xiaoxu Huang, En Ma, Raymond Jeanloz, and Ho-Kwang Mao for useful discussions and comments. The authors acknowledge the support of NSAF (Grant No. U1530402). X. Z. was partially supported by the ALS Doctoral Fellowship in Residence Program. This research used resources of the Advanced Light Source, which is a DOE Office of Science User Facility under Contract No. DE-AC02-05CH11231. NR 41 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD MAR 1 PY 2017 VL 118 IS 9 AR 096101 DI 10.1103/PhysRevLett.118.096101 PG 5 WC Physics, Multidisciplinary SC Physics GA EN5KJ UT WOS:000396043900008 PM 28306305 ER PT J AU Sturtevant, D Horn, P Kennedy, C Hinze, L Percy, R Chapman, K AF Sturtevant, Drew Horn, Patrick Kennedy, Christopher Hinze, Lori Percy, Richard Chapman, Kent TI Lipid metabolites in seeds of diverse Gossypium accessions: molecular identification of a high oleic mutant allele SO PLANTA LA English DT Article DE MALDI-MS Imaging; Cotton; Lipidomics; Triacylglycerol; Phosphatidylcholine; FAD2-1 ID FATTY-ACID DESATURASES; MASS-SPECTROMETRY; COTTONSEED OIL; IN-SITU; INSIGHTS; PLANTS AB The domestication and breeding of cotton for elite, highaEurofiber cultivars have led to reduced variation of seed constituents within currently cultivated upland cotton genotypes. However, a recent screen of the genetically diverse U.S. National Cotton Germplasm Collection identified Gossypium accessions with marked differences in seed oil and protein content. Here, several of these accessions representing substantial variation in seed oil content were analyzed for quantitative and spatial differences in lipid compositions by mass spectrometric approaches. Results indicate considerable variation in amount and spatial distribution of pathway metabolites for triacylglycerol biosynthesis in embryos across Gossypium accessions, suggesting that this variation might be exploited by breeders for seed composition traits. By way of example, these lipid metabolite differences led to the identification of a mutant allele of the D-subgenome homolog of the delta-12 desaturase (fad2-1D-1) in a wild accession of G. barbadense that has a high oil and high oleic seed phenotype. This mutation is a 90-bp insertion in the 3' end of the FAD2-1D coding sequence and a modification of the 3' end of the gene beyond the coding sequence leading to the introduction of a premature stop codon. Given the large amounts of cottonseed produced around the world that is currently not processed into higher value products, these efforts might be one avenue to raise the overall value of the cotton crop for producers. C1 [Sturtevant, Drew; Horn, Patrick; Kennedy, Christopher; Chapman, Kent] Univ North Texas, Dept Biol Sci, Ctr Plant Lipid Res, BioDiscovery Inst, 1155 Union Circle 305220, Denton, TX 76203 USA. [Hinze, Lori; Percy, Richard] ARS, USDA, Southern Plains Agr Res Ctr, College Stn, TX 77845 USA. [Horn, Patrick] Michigan State Univ, US DOE, Plant Res Lab, E Lansing, MI 48824 USA. RP Chapman, K (reprint author), Univ North Texas, Dept Biol Sci, Ctr Plant Lipid Res, BioDiscovery Inst, 1155 Union Circle 305220, Denton, TX 76203 USA. EM chapman@unt.edu OI Chapman, Kent/0000-0003-0489-3072 FU Cotton Incorporated [08-395]; UNT FX This research was supported in part by grants from Cotton Incorporated (Agreement# 08-395) to screen cotton germplasm. We thank the Hoblitzelle Foundation for the support of MS imaging and cryostat instrumentation. We thank Drs. Vladimir Shulaev and Guido Verbeck, University of North Texas, for ongoing analytical advice. We also thank Drs. Kerstin Strupat and Mari Prieto Conaway of Thermo-Fisher Scientific for technical support in MS imaging experiments. Patrick Horn was supported through the UNT Doctoral Fellowship program. NR 38 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0032-0935 EI 1432-2048 J9 PLANTA JI Planta PD MAR PY 2017 VL 245 IS 3 BP 595 EP 610 DI 10.1007/s00425-016-2630-3 PG 16 WC Plant Sciences SC Plant Sciences GA EL2FS UT WOS:000394436100009 PM 27988885 ER PT J AU Mewalal, R Rai, DK Kainer, D Chen, F Kulheim, C Peter, GF Tuskan, GA AF Mewalal, Ritesh Rai, Durgesh K. Kainer, David Chen, Feng Kulheim, Carsten Peter, Gary F. Tuskan, Gerald A. TI Plant-Derived Terpenes: A Feedstock for Specialty Biofuels SO TRENDS IN BIOTECHNOLOGY LA English DT Review ID EUCALYPTUS-POLYBRACTEA; SECRETORY CAVITIES; SECONDARY METABOLITES; SYNTHETIC BIOLOGY; ESCHERICHIA-COLI; NATURAL-PRODUCTS; SYSTEMS BIOLOGY; LOW-TEMPERATURE; OIL MALLEE; BIOSYNTHESIS AB Research toward renewable and sustainable energy has identified specific terpenes capable of supplementing or replacing current petroleum-derived fuels. Despite being naturally produced and stored by many plants, there are few examples of commercial recovery of terpenes from plants because of low yields. Plant terpene biosynthesis is regulated at multiple levels, leading to wide variability in terpene content and chemistry. Advances in the plant molecular toolkit, including annotated genomes, high-throughput omics profiling, and genome editing, have begun to elucidate plant terpene metabolism, and such information is useful for bioengineering metabolic pathways for specific ter penes. We review here the status of terpenes as a specialty biofuel and discuss the potential of plants as a viable agronomic solution for future terpene-derived biofuels. C1 [Mewalal, Ritesh; Tuskan, Gerald A.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Rai, Durgesh K.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Kainer, David; Kulheim, Carsten] Australian Natl Univ, Res Sch Biol, Canberra, ACT 2601, Australia. [Chen, Feng] Univ Tennessee, Dept Plant Sci, Knoxville, TN 37996 USA. [Peter, Gary F.] Univ Florida, Sch Forest Resources & Conservat, Gainesville, FL 32611 USA. RP Tuskan, GA (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM tuskanga@ornl.gov OI Rai, Durgesh/0000-0001-7257-7210 FU US Department of Energy (DOE); Laboratory Directed Research and Development (LDRD) project [7428]; National Research Foundation (South Africa); US DOE [DE-AC05-00OR22725] FX This review is based on work supported by the US Department of Energy (DOE) and funding from the Laboratory Directed Research and Development (LDRD) project LOIS ID: 7428. The contents of this review are solely the responsibility of the authors and do not necessarily represent the official views of the DOE. The authors also acknowledge funding from the National Research Foundation (South Africa). The authors thank Lee E. Gunter, Aparna Annamru, Sai Venkatesh Pingali, Hugh M. O'Neill, Daniel Jacobson, and Timothy J. Tschaplinski for their critical review of the manuscript. Oak Ridge National Laboratory is managed by University of Tennessee (UT)-Battelle LLC for the US DOE under contract DE-AC05-00OR22725. NR 102 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE LONDON PI LONDON PA 84 THEOBALDS RD, LONDON WC1X 8RR, ENGLAND SN 0167-7799 J9 TRENDS BIOTECHNOL JI Trends Biotechnol. PD MAR PY 2017 VL 35 IS 3 BP 227 EP 240 DI 10.1016/j.tibtech.2016.08.003 PG 14 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EN4CH UT WOS:000395954900007 ER PT J AU Wang, PH Tang, SQ Nemr, K Flick, R Yan, J Mahadevan, R Yakunin, AF Loffler, FE Edwards, EA AF Wang, Po-Hsiang Tang, Shuiquan Nemr, Kayla Flick, Robert Yan, Jun Mahadevan, Radhakrishnan Yakunin, Alexander F. Loffler, Frank E. Edwards, Elizabeth A. TI Refined experimental annotation reveals conserved corrinoid autotrophy in chloroform-respiring Dehalobacter isolates SO ISME JOURNAL LA English DT Article ID TETRACHLOROETHENE REDUCTIVE DEHALOGENASE; ESCHERICHIA-COLI; BIOSYNTHESIS; RESPIRATION; DECHLORINATION; RESTRICTUS; BACTERIUM; DICHLOROMETHANE; TRICHLOROETHENE; IDENTIFICATION AB Two novel chlorinated alkane-respiring Dehalobacter restrictus strains CF and DCA were isolated from the same enrichment culture, ACT-3, and characterized. The closed genomes of these highly similar sister strains were previously assembled from metagenomic sequence data and annotated. The isolation of the strains enabled experimental verification of predicted annotations, particularly focusing on irregularities or predicted gaps in central metabolic pathways and cofactor biosynthesis. Similar to D. restrictus strain PER-K23, strains CF and DCA require arginine, histidine and threonine for growth, although the corresponding biosynthesis pathways are predicted to be functional. Using strain CF to experimentally verify annotations, we determined that the predicted defective serine biosynthesis pathway can be rescued with a promiscuous serine hydroxymethyltransferase. Strain CF grew without added thiamine although the thiamine biosynthesis pathway is predicted to be absent; intracellular thiamine diphosphate, the cofactor of carboxylases in central metabolism, was not detected in cell extracts. Thus, strain CF may use amino acids to replenish central metabolites, portending entangled metabolite exchanges in ACT-3. Consistent with annotation, strain CF possesses a functional corrinoid biosynthesis pathway, demonstrated by increasing corrinoid content during growth and guided cobalamin biosynthesis in corrinoid-free medium. Chloroform toxicity to corrinoid-producing methanogens and acetogens may drive the conservation of corrinoid autotrophy in Dehalobacter strains. Heme detection in strain CF cell extracts suggests the 'archaeal' heme biosynthesis pathway also functions in anaerobic Firmicutes. This study reinforces the importance of incorporating enzyme promiscuity and cofactor availability in genome-scale functional predictions and identifies essential nutrient interdependencies in anaerobic dechlorinating microbial communities. C1 [Wang, Po-Hsiang; Tang, Shuiquan; Nemr, Kayla; Flick, Robert; Mahadevan, Radhakrishnan; Yakunin, Alexander F.; Edwards, Elizabeth A.] Univ Toronto, Dept Chem Engn & Appl Chem, 200 Coll St, Toronto, ON M5S 3E5, Canada. [Yan, Jun] Chinese Acad Sci, Inst Appl Ecol, Key Lab Pollut Ecol & Environm Engn, Shenyang, Liaoning, Peoples R China. [Yan, Jun; Loffler, Frank E.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. [Yan, Jun; Loffler, Frank E.] Univ Tennessee, Ctr Environm Biotechnol, Knoxville, TN 37932 USA. [Yan, Jun; Loffler, Frank E.] Oak Ridge Natl Lab, JIBS, Oak Ridge, TN USA. [Yan, Jun; Loffler, Frank E.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA. [Loffler, Frank E.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN USA. [Tang, Shuiquan] Zymo Res Corp, Irvine, CA USA. RP Edwards, EA (reprint author), Univ Toronto, Dept Chem Engn & Appl Chem, 200 Coll St, Toronto, ON M5S 3E5, Canada. EM elizabeth.edwards@utoronto.ca FU Government of Canada through Genome Canada; Ontario Genomics Institute [2009-OGI-ABC-1405]; Government of Ontario through the ORF-GL2 program; United States Department of Defense through the Strategic Environmental Research and Development Program (SERDP); Government of Ontario through the Ontario Graduate Scholarships in Science and Technology (OGSST); Natural Sciences and Engineering Research Council of Canada (NSERC PGS B) FX Support was provided by the Government of Canada through Genome Canada and the Ontario Genomics Institute (2009-OGI-ABC-1405), the Government of Ontario through the ORF-GL2 program and the United States Department of Defense through the Strategic Environmental Research and Development Program (SERDP). ST received awards from the Government of Ontario through the Ontario Graduate Scholarships in Science and Technology (OGSST) and the Natural Sciences and Engineering Research Council of Canada (NSERC PGS B). We also acknowledge the BioZone Mass Spectrometry facility for UPLC-ESI-MS analyses as well as Dr Jane Howe and Mr Xu Chen (University of Toronto, Canada) and Dr Doug Holmyard (Mount Sinai Hospital, Canada) for SEM and TEM analyses. We are grateful to the generous gift of Lactobacillus delbrueckii subspecies lactis (ATCC 7831) from Agriculture Research Service (USDA). NR 70 TC 0 Z9 0 U1 5 U2 5 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD MAR PY 2017 VL 11 IS 3 BP 626 EP 640 DI 10.1038/ismej.2016.158 PG 15 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3TK UT WOS:000394542000004 PM 27898054 ER PT J AU Arandia-Gorostidi, N Weber, PK Alonso-Saez, L Moran, XAG Mayali, X AF Arandia-Gorostidi, Nestor Weber, Peter K. Alonso-Saez, Laura Moran, Xose Anxelu G. Mayali, Xavier TI Elevated temperature increases carbon and nitrogen fluxes between phytoplankton and heterotrophic bacteria through physical attachment SO ISME JOURNAL LA English DT Article ID NORTHEAST ATLANTIC-OCEAN; PHOTOTROPHIC PICOPLANKTON; COMMUNITY COMPOSITION; MEDITERRANEAN-SEA; GROWTH EFFICIENCY; AMMONIUM UPTAKE; ORGANIC-MATTER; MIXED-LAYER; FOOD-WEB; MARINE AB Quantifying the contribution of marine microorganisms to carbon and nitrogen cycles and their response to predicted ocean warming is one of the main challenges of microbial oceanography. Here we present a single-cell NanoSIMS isotope analysis to quantify C and N uptake by free-living and attached phytoplankton and heterotrophic bacteria, and their response to short-term experimental warming of 4 degrees C. Elevated temperature increased total C fixation by over 50%, a small but significant fraction of which was transferred to heterotrophs within 12 h. Cell-to-cell attachment doubled the secondary C uptake by heterotrophic bacteria and increased secondary N incorporation by autotrophs by 68%. Warming also increased the abundance of phytoplankton with attached heterotrophs by 80%, and promoted C transfer from phytoplankton to bacteria by 17% and N transfer from bacteria to phytoplankton by 50%. Our results indicate that phytoplankton-bacteria attachment provides an ecological advantage for nutrient incorporation, suggesting a mutualistic relationship that appears to be enhanced by temperature increases. C1 [Arandia-Gorostidi, Nestor; Alonso-Saez, Laura; Moran, Xose Anxelu G.] Ctr Oceanog Gijon Xixon, Inst Espanol Oceanog, Gijon Xixon, Asturias, Spain. [Weber, Peter K.; Mayali, Xavier] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA USA. [Alonso-Saez, Laura] AZTI, Sukarrieta, Bizkaia, Spain. [Moran, Xose Anxelu G.] King Abdullah Univ Sci & Technol, Red Sea Res Ctr, Biol & Environm Sci & Engn Div, Thuwal, Saudi Arabia. [Mayali, Xavier] Oregon State Univ, Dept Microbiol, Corvallis, OR 97331 USA. RP Arandia-Gorostidi, N (reprint author), Inst Espanol Oceanog, Ctr Oceanog Gijon Xixon, Ave Principe Asturias 70 Bis, E-33212 Xixon, Asturias, Spain.; Mayali, X (reprint author), Asturias Livermore Natl Lab, Nucl & Chem Sci Div, Ave Principe Asturias 70 Bis, Livermore, CA 94550 USA. EM n.arandia86@gmail.com; mayali1@llnl.gov FU COMITE project by Spanish National Investigation+Development+Innovation (I+D+I); Basque Government; 'Juan de la Cierva' fellowship from the Spanish Ministry of Science and Education; Marie Curie Reintegration Grant (FP7) [268331]; Gordon and Betty Moore Foundation Marine Microbiology Initiative grant [3302]; Department of Energy's Genome Sciences Program grant [SCW1039]; US Department of Energy at Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was partially supported by COMITE project by Spanish National Investigation+Development+Innovation (I+D+I). Financial support for NAG's PhD fellowship was provided by the Basque Government. LAS was supported by a 'Juan de la Cierva' fellowship from the Spanish Ministry of Science and Education and a Marie Curie Reintegration Grant (FP7, Grant Agreement 268331). XM was partially supported by the Gordon and Betty Moore Foundation Marine Microbiology Initiative grant # 3302, and method development at LLNL was funded by the Department of Energy's Genome Sciences Program grant SCW1039. Work at LLNL was performed under the auspices of the US Department of Energy at Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 63 TC 0 Z9 0 U1 6 U2 6 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD MAR PY 2017 VL 11 IS 3 BP 641 EP 650 DI 10.1038/ismej.2016.156 PG 10 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3TK UT WOS:000394542000005 PM 27922602 ER PT J AU Solden, LM Hoyt, DW Collins, WB Plank, JE Daly, RA Hildebrand, E Beavers, TJ Wolfe, R Nicora, CD Purvine, SO Carstensen, M Lipton, MS Spalinger, DE Firkins, JL Wolfe, BA Wrighton, KC AF Solden, Lindsey M. Hoyt, David W. Collins, William B. Plank, Johanna E. Daly, Rebecca A. Hildebrand, Erik Beavers, Timothy J. Wolfe, Richard Nicora, Carrie D. Purvine, Sam O. Carstensen, Michelle Lipton, Mary S. Spalinger, Donald E. Firkins, Jeffrey L. Wolfe, Barbara A. Wrighton, Kelly C. TI New roles in hemicellulosic sugar fermentation for the uncultivated Bacteroidetes family BS11 SO ISME JOURNAL LA English DT Article ID MOOSE ALCES-ALCES; RUMEN MICROBIOME REVEALS; PHYLOGENETIC ANALYSIS; HIGH-THROUGHPUT; GLYCOSIDE HYDROLASES; BACTERIAL COMMUNITY; GLIDING MOTILITY; SEQUENCING DATA; DIVERSITY; PROTEIN AB Ruminants have co-evolved with their gastrointestinal microbial communities that digest plant materials to provide energy for the host. Some arctic and boreal ruminants have already shown to be vulnerable to dietary shifts caused by changing climate, yet we know little about the metabolic capacity of the ruminant microbiome in these animals. Here, we use meta-omics approaches to sample rumen fluid microbial communities from Alaskan moose foraging along a seasonal lignocellulose gradient. Winter diets with increased hemicellulose and lignin strongly enriched for BS11, a Bacteroidetes family lacking cultivated or genomically sampled representatives. We show that BS11 are cosmopolitan host-associated bacteria prevalent in gastrointestinal tracts of ruminants and other mammals. Metagenomic reconstruction yielded the first four BS11 genomes; phylogenetically resolving two genera within this previously taxonomically undefined family. Genome-enabled metabolic analyses uncovered multiple pathways for fermenting hemicellulose monomeric sugars to short-chain fatty acids (SCFA), metabolites vital for ruminant energy. Active hemicellulosic sugar fermentation and SCFA production was validated by shotgun proteomics and rumen metabolites, illuminating the role BS11 have in carbon transformations within the rumen. Our results also highlight the currently unknown metabolic potential residing in the rumen that may be vital for sustaining host energy in response to a changing vegetative environment. C1 [Solden, Lindsey M.; Daly, Rebecca A.; Beavers, Timothy J.; Wolfe, Richard; Wrighton, Kelly C.] Ohio State Univ, Dept Microbiol, 484 W 12th Ave, Columbus, OH 43210 USA. [Hoyt, David W.; Nicora, Carrie D.; Purvine, Sam O.; Lipton, Mary S.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Collins, William B.] Alaska Dept Fish & Game, Div Wildlife Conservat, Palmer, AK USA. [Plank, Johanna E.; Firkins, Jeffrey L.] Ohio State Univ, Dept Anim Sci, Columbus, OH 43210 USA. [Hildebrand, Erik; Carstensen, Michelle] Minnesota Dept Nat Resources, Div Fish & Wildlife, Wildlife Hlth Program, Forest Lake, MN USA. [Spalinger, Donald E.] Univ Alaska Anchorage, Dept Biol, Anchorage, AK USA. [Wolfe, Barbara A.] Ohio State Univ, Colllege Vet Med, Dept Vet Preventat Med, Columbus, OH 43210 USA. RP Wrighton, KC (reprint author), Ohio State Univ, Dept Microbiol, 484 W 12th Ave, Columbus, OH 43210 USA. EM wrighton.1@osu.edu FU DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RL01830] FX Portions of this work were performed under a Science Theme Proposal (proposal ID: 48859, K.C. Wrighton) using EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle for the DOE under Contract DE-AC05-76RL01830. We thank the Minnesota Department of Natural Resources and Columbus Zoo for sample collection and ongoing collaboration. In addition, we would like to thank J John for making the preparation of this manuscript possible. NR 59 TC 1 Z9 1 U1 5 U2 5 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD MAR PY 2017 VL 11 IS 3 BP 691 EP 703 DI 10.1038/ismej.2016.150 PG 13 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3TK UT WOS:000394542000009 PM 27959345 ER PT J AU Szabo, G Schulz, F Toenshoff, ER Volland, JM Finkel, OM Belkin, S Horn, M AF Szabo, Gitta Schulz, Frederik Toenshoff, Elena R. Volland, Jean-Marie Finkel, Omri M. Belkin, Shimshon Horn, Matthias TI Convergent patterns in the evolution of mealybug symbioses involving different intrabacterial symbionts SO ISME JOURNAL LA English DT Article ID HORIZONTAL GENE-TRANSFER; PRIMARY ENDOSYMBIONTS; GENOME SEQUENCE; PHYLOGENETIC RECONSTRUCTION; BACTERIAL SYMBIONTS; METABOLIC PATHWAYS; REDUCED GENOMES; DESERT TREE; INSECTS; PSEUDOCOCCIDAE AB Mealybugs (Insecta: Hemiptera: Pseudococcidae) maintain obligatory relationships with bacterial symbionts, which provide essential nutrients to their insect hosts. Most pseudococcinae mealybugs harbor a unique symbiosis setup with enlarged betaproteobacterial symbionts ('Candidatus Tremblaya princeps'), which themselves contain gammaproteobacterial symbionts. Here we investigated the symbiosis of the manna mealybug, Trabutina mannipara, using a metagenomic approach. Phylogenetic analyses revealed that the intrabacterial symbiont of T. mannipara represents a novel lineage within the Gammaproteobacteria, for which we propose the tentative name 'Candidatus Trabutinella endobia'. Combining our results with previous data available for the nested symbiosis of the citrus mealybug Planococcus citri, we show that synthesis of essential amino acids and vitamins and translation-related functions partition between the symbiotic partners in a highly similar manner in the two systems, despite the distinct evolutionary origin of the intrabacterial symbionts. Bacterial genes found in both mealybug genomes and complementing missing functions in both symbioses were likely integrated in ancestral mealybugs before T. mannipara and P. citri diversified. The high level of correspondence between the two mealybug systems and their highly intertwined metabolic pathways are unprecedented. Our work contributes to a better understanding of the only known intracellular symbiosis between two bacteria and suggests that the evolution of this unique symbiosis included the replacement of intrabacterial symbionts in ancestral mealybugs. C1 [Szabo, Gitta; Schulz, Frederik; Toenshoff, Elena R.; Horn, Matthias] Univ Vienna, Div Microbial Ecol, Dept Microbiol & Ecosyst Sci, Althanstr 14, A-1090 Vienna, Austria. [Volland, Jean-Marie] Univ Vienna, Dept Limnol & Biooceanog, Vienna, Austria. [Finkel, Omri M.; Belkin, Shimshon] Hebrew Univ Jerusalem, Alexander Silberman Inst Life Sci, Dept Plant & Environm Sci, Jerusalem, Israel. [Schulz, Frederik] US DOE, Joint Genome Inst, Walnut Creek, CA USA. [Toenshoff, Elena R.] Univ Basel, Inst Zool, Dept Environm Sci, Basel, Switzerland. [Finkel, Omri M.] Univ N Carolina, Dept Biol, Chapel Hill, NC USA. RP Szabo, G; Horn, M (reprint author), Univ Vienna, Div Microbial Ecol, Dept Microbiol & Ecosyst Sci, Althanstr 14, A-1090 Vienna, Austria. EM szabo@microbial-ecology.net; horn@microbial-ecology.net FU Austrian Science Fund (FWF) [P22533-B17]; United States-Israel Binational Science Foundation [2010262] FX We thank Yair Ben-Dov for his help in identifying the sampling site and timing for collecting the mealybugs and Filip Husnik for his guidance in the isolation of the bacteriomes. This study was funded by the Austrian Science Fund (FWF) project P22533-B17. Work in the Belkin laboratory (OMF and SB) was supported by United States-Israel Binational Science Foundation grant 2010262. NR 62 TC 0 Z9 0 U1 2 U2 2 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD MAR PY 2017 VL 11 IS 3 BP 715 EP 726 DI 10.1038/ismej.2016.148 PG 12 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3TK UT WOS:000394542000011 PM 27983719 ER PT J AU Nikolo, M Singleton, J Solenov, D Jiang, JY Weiss, JD Hellstrom, EE AF Nikolo, Martin Singleton, John Solenov, Dmitry Jiang, Jianyi Weiss, Jeremy D. Hellstrom, Eric E. TI Upper Critical and Irreversibility Fields in Ba(Fe0.92Co0.08)(2)As-2 and Ba(Fe0.91Co0.09)(2)As-2 Pnictide Bulk Superconductors SO JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM LA English DT Article DE Upper critical fields; Irreversibility fields; Superconductors; Bulk pnictides; Radiofrequency proximity detector oscillator; FFLO; WHH ID LARKIN-OVCHINNIKOV STATE; QUASI-2-DIMENSIONAL ORGANIC SUPERCONDUCTOR; HIGH MAGNETIC-FIELDS; ACTIVATED FLUX-FLOW; MAGNETOTRANSPORT PROPERTIES; PURITY DEPENDENCE; EXCHANGE FIELD; ELECTRON-SPIN; TEMPERATURE; ENERGIES AB A comprehensive study of upper critical and irreversibility magnetic fields in Ba(Fe0.92Co0.08)(2)As-2 and Ba(Fe0.91Co0.09)(2)As-2 polycrystalline bulk pnictide superconductors was made in pulsed fields of up to 65 T. The full-magnetic field-temperature (H-T) phase diagrams, starting at 1.5 K, were obtained. Possible multi-band structure of these materials is lumped into effective parameters of the single-band model. The higher temperature, upper critical field H (c2) data is well described by the one-band Werthamer-Helfand-Hohenberg (WHH) model. The large values of the Maki parameter (6.5 and 4.4) indicate that the Zeeman pair breaking dominates over the orbital pair breaking and spin-paramagnetic pair-breaking effect is significant in these materials. The fitted WHH curve departs from the experimental data at low temperatures, particularly for the Ba(Fe0.91Co0.09)(2)As-2 sample, suggesting an emergence of a new phase that can be attributed to the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state. The H (c2) temperature behavior can be described within a single-band model used in WHH with added finite-Q dependence to introduce FFLO instability. The anisotropy in the behavior of the upper critical field could also explain the data. C1 [Nikolo, Martin; Solenov, Dmitry] St Louis Univ, Dept Phys, St Louis, MO 63103 USA. [Singleton, John] Los Alamos Natl Lab, Natl High Magnet Field Lab, Los Alamos, NM 87545 USA. [Jiang, Jianyi; Weiss, Jeremy D.; Hellstrom, Eric E.] Florida State Univ, Ctr Appl Superconduct, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. RP Nikolo, M (reprint author), St Louis Univ, Dept Phys, St Louis, MO 63103 USA. EM nikolom@slu.edu RI Jiang, Jianyi/F-2549-2017 OI Jiang, Jianyi/0000-0002-1094-2013 FU National Science Foundation [DMR-1157490]; Department of Energy; State of Florida FX A portion of this work was performed at the National High Magnetic Field Laboratory, which is supported by National Science Foundation Cooperative Agreement No. DMR-1157490, the Department of Energy and the State of Florida. NR 61 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1557-1939 EI 1557-1947 J9 J SUPERCOND NOV MAGN JI J. Supercond. Nov. Magn PD MAR PY 2017 VL 30 IS 3 BP 561 EP 568 DI 10.1007/s10948-016-3727-4 PG 8 WC Physics, Applied; Physics, Condensed Matter SC Physics GA EM1FD UT WOS:000395062600001 ER PT J AU Radovic, Z Vanevic, M Wu, J Bollinger, AT Bozovic, I AF Radovic, Zoran Vanevic, Mihajlo Wu, Jie Bollinger, Anthony T. Bozovic, Ivan TI Interface Superconductivity in Cuprates Defies Fermi-Liquid Description SO JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM LA English DT Article; Proceedings Paper CT 5th International Conference on Super-Conductivity and Magnetism (ICSM) CY APR 24-30, 2016 CL Fethiye, TURKEY DE High-temperature superconductors; Interface superconductivity; Chemical potential; Fermi liquid ID TEMPERATURE; LA2-XSRXCUO4; DENSITY; OXIDES AB La2-x Sr (x) CuO4/La2CuO4 bilayers show interface superconductivity that originates from accumulation and depletion of mobile charge carriers across the interface. Surprisingly, the doping level can be varied broadly (within the interval 0.15 < x < 0.47) without affecting the transition temperature, which stays essentially constant and equal to that in optimally doped material, T (c) ae 40 K. We argue that this finding implies that doping up to the optimum level does not shift the chemical potential, unlike in ordinary Fermi liquids. We discuss possible physical scenarios that can give doping-independent chemical potential in the pseudogap regime: electronic phase separation, formation of charge density waves, strong Coulomb interactions, or self-trapping of mobile charge carriers. C1 [Radovic, Zoran; Vanevic, Mihajlo] Univ Belgrade, Dept Phys, Studentski Trg 12, Belgrade 11158, Serbia. [Wu, Jie; Bollinger, Anthony T.; Bozovic, Ivan] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Div, Upton, NY 11973 USA. [Bozovic, Ivan] Yale Univ, Dept Appl Phys, New Haven, CT 06520 USA. RP Bozovic, I (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Div, Upton, NY 11973 USA.; Bozovic, I (reprint author), Yale Univ, Dept Appl Phys, New Haven, CT 06520 USA. EM bozovic@bnl.gov FU U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; Gordon and Betty Moore Foundation's EPiQS Initiative [GBMF4410]; Serbian Ministry of Science [171027] FX The experimental work was done by J.W., A.T.B. and I.B. at BNL and was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. I.B. was supported in part by the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant GBMF4410. Z.R. and M.V. were supported by the Serbian Ministry of Science, Project No. 171027. NR 28 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1557-1939 EI 1557-1947 J9 J SUPERCOND NOV MAGN JI J. Supercond. Nov. Magn PD MAR PY 2017 VL 30 IS 3 BP 725 EP 729 DI 10.1007/s10948-016-3636-6 PG 5 WC Physics, Applied; Physics, Condensed Matter SC Physics GA EM1FD UT WOS:000395062600022 ER PT J AU Pavuna, D Dubuis, G Bollinger, AT Wu, J He, X Bozovic, I AF Pavuna, D. Dubuis, G. Bollinger, A. T. Wu, J. He, X. Bozovic, I. TI On Local Pairs vs. BCS: Quo Vadis High- T-c Superconductivity SO JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM LA English DT Article; Proceedings Paper CT 5th International Conference on Super-Conductivity and Magnetism (ICSM) CY APR 24-30, 2016 CL Fethiye, TURKEY DE High-temperature superconductivity; Ionic liquid; Quantum critical point; Cuprate; Thin films ID HIGH-TEMPERATURE SUPERCONDUCTIVITY; INSULATOR TRANSITION; PHASE COHERENCE; SPECTROSCOPY; LA2-XSRXCUO4; CRYSTALS AB Since the discovery of high-temperature superconductivity in cuprates, proposals have been made that pairing may be local, in particular in underdoped samples. Here, we briefly review evidence for local pairs from our experiments on thin films of La (2-x) Sr (x) CuO (4), synthesized by atomic layer-by-layer molecular beam epitaxy (ALL-MBE). C1 [Pavuna, D.; Dubuis, G.] Ecole Polytech Fed Lausanne, Inst Phys, LPMC, CH-1015 Lausanne, Switzerland. [Dubuis, G.] Victoria Univ Wellington, MacDiarmid Inst Adv Mat & Nanotechnol, Robinson Res Inst, Lower Hutt 5046, New Zealand. [Bollinger, A. T.; Wu, J.; Bozovic, I.] Brookhaven Natl Lab, Upton, NY 11973 USA. [He, X.; Bozovic, I.] Yale Univ, New Haven, CT 06520 USA. RP Bozovic, I (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM bozovic@bnl.gov FU Gordon and Betty Moore Foundation's EPiQS Initiative [GBMF4410] FX The experimental work was done at BNL and was supported by the US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. X.H. is supported by the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant GBMF4410. NR 32 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1557-1939 EI 1557-1947 J9 J SUPERCOND NOV MAGN JI J. Supercond. Nov. Magn PD MAR PY 2017 VL 30 IS 3 BP 731 EP 734 DI 10.1007/s10948-016-3638-4 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA EM1FD UT WOS:000395062600023 ER PT J AU Kovacs, A Sanchez, C Garcia-Bellido, J Nadathur, S Crittenden, R Gruen, D Huterer, D Bacon, D Clampitt, J DeRose, J Dodelson, S Gaztanaga, E Jain, B Kirk, D Lahav, O Miquel, R Naidoo, K Peacock, JA Soergel, B Whiteway, L Abdalla, FB Allam, S Annis, J Benoit-Levy, A Bertin, E Brooks, D Buckley-Geer, E Rosell, AC Kind, MC Carretero, J Cunha, CE D'Andrea, CB da Costa, LN DePoy, DL Desai, S Eifler, TF Finley, DA Flaugher, B Fosalba, P Frieman, J Giannantonio, T Goldstein, DA Gruendl, RA Gutierrez, G James, DJ Kuehn, K Kuropatkin, N Marshall, JL Melchior, P Menanteau, F Nord, B Ogando, R Plazas, AA Romer, AK Sanchez, E Scarpine, V Sevilla-Noarbe, I Sobreira, F Suchyta, E Swanson, M Tarle, G Thomas, D Walker, AR AF Kovacs, A. Sanchez, C. Garcia-Bellido, J. Nadathur, S. Crittenden, R. Gruen, D. Huterer, D. Bacon, D. Clampitt, J. DeRose, J. Dodelson, S. Gaztanaga, E. Jain, B. Kirk, D. Lahav, O. Miquel, R. Naidoo, K. Peacock, J. A. Soergel, B. Whiteway, L. Abdalla, F. B. Allam, S. Annis, J. Benoit-Levy, A. Bertin, E. Brooks, D. Buckley-Geer, E. Rosell, A. Carnero Kind, M. Carrasco Carretero, J. Cunha, C. E. D'Andrea, C. B. da Costa, L. N. DePoy, D. L. Desai, S. Eifler, T. F. Finley, D. A. Flaugher, B. Fosalba, P. Frieman, J. Giannantonio, T. Goldstein, D. A. Gruendl, R. A. Gutierrez, G. James, D. J. Kuehn, K. Kuropatkin, N. Marshall, J. L. Melchior, P. Menanteau, F. Nord, B. Ogando, R. Plazas, A. A. Romer, A. K. Sanchez, E. Scarpine, V. Sevilla-Noarbe, I. Sobreira, F. Suchyta, E. Swanson, M. Tarle, G. Thomas, D. Walker, A. R. CA DES Collaboration TI Imprint of DES superstructures on the cosmic microwave background SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE surveys; cosmic background radiation; large-scale structure of Universe ID INTEGRATED SACHS-WOLFE; SCIENCE VERIFICATION DATA; LUMINOUS RED GALAXIES; COLD SPOT; DARK ENERGY; CROSS-CORRELATION; VOIDS; CATALOG; PLANCK; WMAP AB Small temperature anisotropies in the cosmic microwave background (CMB) can be sourced by density perturbations via the late-time integrated Sachs-Wolfe (ISW) effect. Large voids and superclusters are excellent environments to make a localized measurement of this tiny imprint. In some cases excess signals have been reported. We probed these claims with an independent data set, using the first year data of the Dark Energy Survey (DES) in a different footprint, and using a different superstructure finding strategy. We identified 52 large voids and 102 superclusters at redshifts 0.2 < z < 0.65. We used the Jubilee simulation to a priori evaluate the optimal ISW measurement configuration for our compensated top-hat filtering technique, and then performed a stacking measurement of the CMB temperature field based on the DES data. For optimal configurations, we detected a cumulative cold imprint of voids with Delta T-f approximate to -5.0 +/- 3.7 mu K and a hot imprint of superclusters Delta T-f approximate to 5.1 +/- 3.2 mu K; this is similar to 1.2 sigma higher than the expected vertical bar Delta T-f vertical bar approximate to 0.6 mu K imprint of such superstructures in Lambda cold dark matter (Lambda CDM). If we instead use an a posteriori selected filter size (R/R-v = 0.6), we can find a temperature decrement as large as Delta T-f approximate to -9.8 +/- 4.7 mu K for voids, which is similar to 2 sigma above Lambda CDM expectations and is comparable to previous measurements made using Sloan Digital Sky Survey superstructure data. C1 [Kovacs, A.; Sanchez, C.; Miquel, R.; Carretero, J.] Barcelona Inst Sci & Technol, Inst Fisica Altes Energies IFAE, Campus UAB, E-08193 Barcelona, Spain. [Garcia-Bellido, J.] Univ Autonoma Madrid, Inst Fisica Teorica IFT UAM, CSIC, E-28049 Madrid, Spain. [Nadathur, S.; Crittenden, R.; Bacon, D.; D'Andrea, C. B.; Thomas, D.] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. [Gruen, D.; DeRose, J.; Cunha, C. E.] Kavli Inst Particle Astrophys & Cosmol, POB 2450, Stanford, CA 94305 USA. [Gruen, D.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Huterer, D.; Brooks, D.; Tarle, G.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Clampitt, J.; Jain, B.; Suchyta, E.] Univ Pennsylvania, Dept Phys & Astron, Philadelphia, PA 19104 USA. [DeRose, J.] Stanford Univ, Dept Phys, 382 Via Pueblo Mall, Stanford, CA 94305 USA. [Dodelson, S.; Allam, S.; Annis, J.; Buckley-Geer, E.; Finley, D. A.; Flaugher, B.; Frieman, J.; Gutierrez, G.; Kuropatkin, N.; Nord, B.; Scarpine, V.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Dodelson, S.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Gaztanaga, E.; Carretero, J.] Inst Ciencies Espai, IEEC CSIC, Campus UAB,Carrer Can Magrans,S-N, E-08193 Barcelona, Spain. [Kirk, D.; Lahav, O.; Naidoo, K.; Whiteway, L.; Abdalla, F. B.; Benoit-Levy, A.] UCL, Dept Phys & Astron, Gower St, London WC1E 6BT, England. [Miquel, R.] Inst Catalana Recerca Estudis Avanc, E-08010 Barcelona, Spain. [Peacock, J. A.] Univ Edinburgh, Inst Astron, Royal Observ, Blackford Hill, Edinburgh EH9 3HJ, Midlothian, Scotland. [Soergel, B.; Giannantonio, T.] Univ Cambridge, Inst Astron, Madingley Rd, Cambridge CB3 0HA, England. [Soergel, B.; Giannantonio, T.] Univ Cambridge, Kavli Inst Cosmol, Madingley Rd, Cambridge CB3 0HA, England. [Abdalla, F. B.] Rhodes Univ, Dept Phys & Elect, POB 94, ZA-6140 Grahamstown, South Africa. [Benoit-Levy, A.; Bertin, E.] Inst Astrophys Paris, CNRS, UMR 7095, F-75014 Paris, France. [Benoit-Levy, A.; Bertin, E.] Sorbonne Univ, UPMC Univ Paris 06, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Rosell, A. Carnero; da Costa, L. N.; Ogando, R.; Sobreira, F.] Laboratorio Interinstituc Astron LIneA, Rua Gal Jos Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Rosell, A. Carnero; da Costa, L. N.; Ogando, R.] Observatorio Nacl, Rua Gal Jos Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Kind, M. Carrasco; Gruendl, R. A.] Univ Illinois, Dept Astron, 1002 Green St, Urbana, IL 61801 USA. [Kind, M. Carrasco; Gruendl, R. A.] Natl Ctr Supercomp Applicat, 1205 W Clark St, Urbana, IL 61801 USA. [D'Andrea, C. B.] Univ Southampton, Sch Phys & Astron, Southampton SO17 1BJ, Hants, England. [DePoy, D. L.] Texas A&M Univ, George P & Cynthia Woods Mitchell Inst Fundamenta, Dept Phys & Astron, College Stn, TX 77843 USA. [Desai, S.] Excellence Cluster Univ, Boltzmannstr 2, D-85748 Garching, Germany. [Desai, S.] Ludwig Maximilians Univ Munchen, Fac Phys, Scheinerstr 1, D-81679 Munich, Germany. [Eifler, T. F.; Plazas, A. A.] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Goldstein, D. A.] Univ Calif, Dept Astron, 501 Camp bell Hall 3411, Berkeley, CA 94720 USA. [Goldstein, D. A.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [James, D. J.; DES Collaboration] Cerro Tololo Interamer Observ, Natl Optic Astron Observ, Casilla 603, La Serena, Chile. [Kuehn, K.] Australian Astron Observ, N Ryde, NSW 2113, Australia. [Marshall, J. L.] Carnegie Observatories, 813 Santa Barbara St, Pasadena, CA 91101 USA. [Melchior, P.] Princeton Univ, Dept Astrophys Sci, Peyton Hall, Princeton, NJ 08544 USA. [Romer, A. K.] Univ Sussex, Dept Phys & Astron, Pevensey Bldg, Brighton BN1 9QH, E Sussex, England. [Sanchez, E.; Sevilla-Noarbe, I.] Centro Investigac Energeticas Medioambient Tecnol, E-28040 Madrid, Spain. [Sobreira, F.] Univ Estadual Paulista, ICTP S Amer Inst Fundamental Res Inst Fisica Teor, Sao Paulo, Brazil. RP Kovacs, A (reprint author), Barcelona Inst Sci & Technol, Inst Fisica Altes Energies IFAE, Campus UAB, E-08193 Barcelona, Spain. EM akovacs@ifae.es RI Ogando, Ricardo/A-1747-2010 OI Ogando, Ricardo/0000-0003-2120-1154 FU Spanish Ministerio de Economia y Competitividad (MINECO) [FPA2012-39684]; Centro de Excelencia Severo Ochoa [SEV-2012-0234, SEV-2012-0249]; U.S. Department of Energy; U.S. National Science Foundation; Ministry of Science and Education of Spain; Science and Technology Facilities Council of the United Kingdom; Higher Education Funding Council for England; National Center for Supercomputing Applications at the University of Illinois at Urbana Champaign; Kavli Institute of Cosmological Physics at the University of Chicago; Center for Cosmology and Astro-Particle Physics at the Ohio State University; Mitchell Institute for Fundamental Physics and Astronomy at Texas AM University; Financiadora de Estudos e Projetos; Fundayao Carlos Chagas Filho de Amparo aPesquisa do Estado do Rio de Janeiro; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico; Ministerio da Ciencia, Tecnologia e Inovacao; Deutsche Forschungsgemeinschaft; Argonne National Laboratory; University of California at Santa Cruz; University of Cambridge; Centro de Investigaciones Energeticas [SEV-2012-0234, SEV-2012-0249]; Medioambientales y Tecnologicas-Madrid; University of Chicago; University College London; DES-Brazil Consortium; University of Edinburgh; Eidgenossische Technische Hochschule (ETH) Zurich; Fermi National Accelerator Laboratory; University of Illinois at Urbana-Champaign; Institut de Ciencies de l'Espai (IEEC/CSIC); Institut de Fisica d'Altes Energies; Lawrence Berkeley National Laboratory; Ludwig-Maximilians Universitar Munchen; Excellence Cluster Universe; University of Michigan; National Optical Astronomy Observatory; University of Nottingham; Ohio State University; University of Pennsylvania; University of Portsmouth; SLAC National Accelerator Laboratory; Stanford University; University of Sussex; Texas AM University; OzDES Membership Consortium; National Science Foundation [AST-1138766]; MINECO [AYA2012-39559, ESP2013-48274, FPA2013-47986]; European Research Council under the European Union [240672, 291329, 306478]; NASA [PF5-160138] FX Funding for this project was partially provided by the Spanish Ministerio de Economia y Competitividad (MINECO) under projects FPA2012-39684 and Centro de Excelencia Severo Ochoa SEV-2012-0234 and SEV-2012-0249.; Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at the Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundayao Carlos Chagas Filho de Amparo aPesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and the Ministerio da Ciencia, Tecnologia e Inovacao, the Deutsche Forschungsgemeinschaft, and the Collaborating Institutions in the Dark Energy Survey.; The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenossische Technische Hochschule (ETH) Zurich, Fermi National Accelerator Laboratory, the University of Illinois at Urbana-Champaign, the Institut de Ciencies de l'Espai (IEEC/CSIC), the Institut de Fisica d'Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universitar Munchen and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium.; The DES data management system is supported by the National Science Foundation under grant number AST-1138766. The DES participants from Spanish institutions are partially supported by MINECO under grants AYA2012-39559, ESP2013-48274, FPA2013-47986, and Centro de Excelencia Severo Ochoa SEV-2012-0234 and SEV-2012-0249. Research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) including ERC grant agreements 240672, 291329, and 306478. Support for DG was provided by NASA through the Einstein Fellowship Program, grant PF5-160138.; The DES data management system is supported by the National Science Foundation under grant number AST-1138766. The DES participants from Spanish institutions are partially supported by MINECO under grants AYA2012-39559, ESP2013-48274, FPA2013-47986, and Centro de Excelencia Severo Ochoa SEV-2012-0234 and SEV-2012-0249. Research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) including ERC grant agreements 240672, 291329, and 306478. Support for DG was provided by NASA through the Einstein Fellowship Program, grant PF5-160138. NR 66 TC 0 Z9 0 U1 3 U2 3 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD MAR PY 2017 VL 465 IS 4 BP 4166 EP 4179 DI 10.1093/mnras/stw2968 PG 14 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM2UC UT WOS:000395170200032 ER PT J AU Clampitt, J Sanchez, C Kwan, J Krause, E MacCrann, N Park, Y Troxel, MA Jain, B Rozo, E Rykoff, ES Wechsler, RH Blazek, J Bonnett, C Crocce, M Fang, Y Gaztanaga, E Gruen, D Jarvis, M Miquel, R Prat, J Ross, AJ Sheldon, E Zuntz, J Abbott, TMC Abdalla, FB Armstrong, R Becker, MR Benoit-Levy, A Bernstein, GM Bertin, E Brooks, D Burke, DL Rosell, AC Kind, MC Cunha, CE D'Andrea, CB da Costa, LN Desai, S Diehl, HT Dietrich, JP Doel, P Estrada, J Evrard, AE Neto, AF Flaugher, B Fosalba, P Frieman, J Gruendl, RA Honscheid, K James, DJ Kuehn, K Kuropatkin, N Lahav, O Lima, M March, M Marshall, JL Martini, P Melchior, P Mohr, JJ Nichol, RC Nord, B Plazas, AA Romer, AK Sanchez, E Scarpine, V Schubnell, M Sevilla-Noarbe, I Smith, RC Soares-Santos, M Sobreira, F Suchyta, E Swanson, MEC Tarle, G Thomas, D Vikram, V Walker, AR AF Clampitt, J. Sanchez, C. Kwan, J. Krause, E. MacCrann, N. Park, Y. Troxel, M. A. Jain, B. Rozo, E. Rykoff, E. S. Wechsler, R. H. Blazek, J. Bonnett, C. Crocce, M. Fang, Y. Gaztanaga, E. Gruen, D. Jarvis, M. Miquel, R. Prat, J. Ross, A. J. Sheldon, E. Zuntz, J. Abbott, T. M. C. Abdalla, F. B. Armstrong, R. Becker, M. R. Benoit-Levy, A. Bernstein, G. M. Bertin, E. Brooks, D. Burke, D. L. Carnero Rosell, A. Kind, M. Carrasco Cunha, C. E. D'Andrea, C. B. da Costa, L. N. Desai, S. Diehl, H. T. Dietrich, J. P. Doel, P. Estrada, J. Evrard, A. E. Fausti Neto, A. Flaugher, B. Fosalba, P. Frieman, J. Gruendl, R. A. Honscheid, K. James, D. J. Kuehn, K. Kuropatkin, N. Lahav, O. Lima, M. March, M. Marshall, J. L. Martini, P. Melchior, P. Mohr, J. J. Nichol, R. C. Nord, B. Plazas, A. A. Romer, A. K. Sanchez, E. Scarpine, V. Schubnell, M. Sevilla-Noarbe, I. Smith, R. C. Soares-Santos, M. Sobreira, F. Suchyta, E. Swanson, M. E. C. Tarle, G. Thomas, D. Vikram, V. Walker, A. R. TI Galaxy-galaxy lensing in the Dark Energy Survey Science Verification data SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE gravitational lensing: weak; galaxies: haloes ID HALO OCCUPATION DISTRIBUTION; SHEAR POWER SPECTRA; DIGITAL SKY SURVEY; 100 SQUARE DEGREES; SDSS-III; COSMOLOGICAL CONSTRAINTS; INTRINSIC ALIGNMENTS; MAXIMUM-LIKELIHOOD; MATTER HALOES; DATA RELEASE AB We present galaxy-galaxy lensing results from 139 deg(2) of Dark Energy Survey (DES) Science Verification (SV) data. Our lens sample consists of red galaxies, known as redMaGiC, which are specifically selected to have a low photometric redshift error and outlier rate. The lensing measurement has a total signal-to-noise ratio of 29 over scales 0.09 < R < 15 Mpc h(-1), including all lenses over a wide redshift range 0.2 < z < 0.8. Dividing the lenses into three redshift bins for this constant moving number density sample, we find no evidence for evolution in the halo mass with redshift. We obtain consistent results for the lensing measurement with two independent shear pipelines, NGMIX and IM3SHAPE. We perform a number of null tests on the shear and photometric redshift catalogues and quantify resulting systematic uncertainties. Covariances from jackknife subsamples of the data are validated with a suite of 50 mock surveys. The result and systematic checks in this work provide a critical input for future cosmological and galaxy evolution studies with the DES data and redMaGiC galaxy samples. We fit a halo occupation distribution (HOD) model, and demonstrate that our data constrain the mean halo mass of the lens galaxies, despite strong degeneracies between individual HOD parameters. C1 [Clampitt, J.; Kwan, J.; Jain, B.; Fang, Y.; Jarvis, M.; Bernstein, G. M.; March, M.] Univ Pennsylvania, Dept Phys & Astron, Philadelphia, PA 19104 USA. [Sanchez, C.; Bonnett, C.; Miquel, R.; Prat, J.] Barcelona Inst Sci ence & Technol, Inst Fisica Altes Energies IFAE, Campus UAB, E-08193 Barcelona, Spain. [Krause, E.; Rykoff, E. S.; Wechsler, R. H.; Gruen, D.; Becker, M. R.; Burke, D. L.] Kavli Inst Particle Astrophys & Cosmol, POB 2450, Stanford, CA 94305 USA. [MacCrann, N.; Troxel, M. A.; Zuntz, J.] Univ Manchester, Sch Phys & Astron, Jodrell Bank Ctr Astrophys, Oxford Rd, Manchester M13 9PL, Lancs, England. [Park, Y.; Rozo, E.] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA. [Park, Y.; Frieman, J.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Rykoff, E. S.; Wechsler, R. H.; Gruen, D.; Burke, D. L.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Wechsler, R. H.; Becker, M. R.] StanfordUniversity, Dept Phys, 382 Via PuebloMall, Stanford, CA 94305 USA. [Blazek, J.; Ross, A. J.; Honscheid, K.; Martini, P.] Ohio State Univ sity, Ctr Cosmol & Astro Particle Phys, Columbus, OH 43210 USA. [Crocce, M.; Gaztanaga, E.; Fosalba, P.] CSIC, IEEC, Inst Ciencies Espai, Campus UAB,Carrer Can Magrans,S-N, E-08193 Barcelona, Spain. Institucio Catalana Recerca Estudis Avancats, E-08010 Barcelona, Spain. [Sheldon, E.] Brookhaven Natl Lab, Bldg 510, Upton, NY 11973 USA. [Abbott, T. M. C.; James, D. J.; Smith, R. C.; Walker, A. R.] Cerro Tololo Interamer Observ, Natl Optic Astron Observ, Casilla 603, La Serena, Chile. [Abdalla, F. B.; Benoit-Levy, A.; Brooks, D.; Doel, P.; Lahav, O.] UCL, Dept Phys & Astron, Gower St, London WC1E 6BT, England. [Abdalla, F. B.] Rhodes Univ, Dept Phys & Elect, POB 94, ZA-6140 Grahamstown, South Africa. [Armstrong, R.; Melchior, P.] Princeton Univ, Dept Astrophys Sci, Peyton Hall, Princeton, NJ 08544 USA. [Benoit-Levy, A.; Bertin, E.] Inst Astrophys Paris, CNRS, UMR 7095, F-75014 Paris, France. [Benoit-Levy, A.; Bertin, E.] Sorbonne Univ, UPMC Univ Paris 06, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Carnero Rosell, A.; da Costa, L. N.; Fausti Neto, A.; Sobreira, F.] Laboratorio Interinstituc Astron LIneA, Rua Gal Jos Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Carnero Rosell, A.; da Costa, L. N.] Observatorio Nacl, Rua Gal Jose Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Kind, M. Carrasco; Gruendl, R. A.] Univ Illinois, Dept Astron, 1002 Green St, Urbana, IL 61801 USA. [Kind, M. Carrasco; Gruendl, R. A.; Swanson, M. E. C.] Natl Ctr Supercomp Applicat, 1205 West Clark St, Urbana, IL 61801 USA. [D'Andrea, C. B.; Thomas, D.] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. [D'Andrea, C. B.] Univ Southampton, Sch Phys & Astron, Southampton SO17 1BJ, Hants, England. [Desai, S.; Dietrich, J. P.; Mohr, J. J.] Ludwig Maximilians Univ Munchen, Fac Phys, Scheinerstr 1, D-81679 Munich, Germany. [Desai, S.; Dietrich, J. P.; Mohr, J. J.] Excellence Cluster Univ, Boltzmannstr 2, D-85748 Garching, Germany. [Diehl, H. T.; Estrada, J.; Flaugher, B.; Frieman, J.; Kuropatkin, N.; Scarpine, V.; Soares-Santos, M.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Evrard, A. E.; Sanchez, E.; Sevilla-Noarbe, I.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Evrard, A. E.; Schubnell, M.; Tarle, G.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Honscheid, K.] Ohio State Univ, Dept Phys, Columbus, OH 43210 USA. [Kuehn, K.; Lima, M.] Australian Astron Observ, N Ryde, NSW 2113, Australia. [Kuehn, K.; Lima, M.] Univ Sao Paulo, Inst Fis, Departamento Fis Matemat, CP 66318, BR-05314970 Sao Paulo, Brazil. [Marshall, J. L.] Texas A&M Univ, George P & Cynthia Woods Mitchell Inst Fundamen, College Stn, TX 77843 USA. [Marshall, J. L.] Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77843 USA. [Martini, P.] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA. [Mohr, J. J.] Max Planck Inst Extraterrestrial Phys, Giessenbachstrasse, D-85748 Garching, Germany. [Plazas, A. A.] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Romer, A. K.] Univ Sussex, Dept Phys & Astron, Pevensey Bldg, Brighton BN1 9QH, E Sussex, England. [Sevilla-Noarbe, I.] Centro Investigac Energeticas Medioambient Tecnol, Madrid, Spain. [Suchyta, E.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Vikram, V.] Argonne Natl Lab, 9700 South Cass Ave, Lemont, IL 60439 USA. RP Clampitt, J (reprint author), Univ Pennsylvania, Dept Phys & Astron, Philadelphia, PA 19104 USA. EM clampitt@sas.upenn.edu FU US Department of Energy; US National Science Foundation; Ministry of Science and Education of Spain; Science and Technology Facilities Council of the United Kingdom; Higher Education Funding Council for England; National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign; Kavli Institute of Cosmological Physics at the University of Chicago; Center for Cosmology and Astro-Particle Physics at the Ohio State University; Center for Particle Cosmology; Warren Center at the University of Pennsylvania; Mitchell Institute for Fundamental Physics and Astronomy at Texas AM University; Financiadora de Estudos e Projetos; Fundayao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico; Ministerio da Ciencia e Tecnologia; Deutsche Forschungsgemeinschaft; Collaborating Institutions in the Dark Energy Survey; Argonne National Laboratory; University of California at Santa Cruz; University of Cambridge; Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas-Madrid; University of Chicago; University College London; DES-Brazil Consortium; Eidgenossische Technische Hochschule (ETH) Zurich; Fermi National Accelerator Laboratory; University of Edinburgh; University of Illinois at Urbana-Champaign; Institut de Ciencies de l'Espai (IEEC/CSIC); Institut de Fisica d'Altes Energies; Lawrence Berkeley National Laboratory; Ludwig-Maximilians Universitat; Excellence Cluster Universe; University of Michigan; National Optical Astronomy Observatory; University of Nottingham; Ohio State University; University of Pennsylvania; University of Portsmouth; SLAC National Accelerator Laboratory; Stanford University; University of Sussex; Texas AM University; OzDES Membership Consortium FX Funding for the DES Projects has been provided by the US Department of Energy, the US National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at the Ohio State University, the Center for Particle Cosmology and the Warren Center at the University of Pennsylvania, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundayao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and the Ministerio da Ciencia e Tecnologia, the Deutsche Forschungsgemeinschaft, and the Collaborating Institutions in the Dark Energy Survey.; The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the Eidgenossische Technische Hochschule (ETH) Zurich, Fermi National Accelerator Laboratory, the University of Edinburgh, the University of Illinois at Urbana-Champaign, the Institut de Ciencies de l'Espai (IEEC/CSIC), the Institut de Fisica d'Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universitat and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium. NR 90 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD MAR PY 2017 VL 465 IS 4 BP 4204 EP 4218 DI 10.1093/mnras/stw2988 PG 15 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM2UC UT WOS:000395170200034 ER PT J AU Ostrovski, F McMahon, RG Connolly, AJ Lemon, CA Auger, MW Banerji, M Hung, JM Koposov, SE Lidman, CE Reed, SL Allam, S Benoit-Levy, A Bertin, E Brooks, D Buckley-Geer, E Rosell, AC Kind, MC Carretero, J Cunha, CE da Costa, LN Desai, S Diehl, HT Dietrich, JP Evrard, AE Finley, DA Flaugher, B Fosalba, P Frieman, J Gerdes, DW Goldstein, DA Gruen, D Gruendl, RA Gutierrez, G Honscheid, K James, DJ Kuehn, K Kuropatkin, N Lima, M Lin, H Maia, MAG Marshall, JL Martini, P Melchior, P Miquel, R Ogando, R Malagon, AP Reil, K Romer, K Sanchez, E Santiago, B Scarpine, V Sevilla-Noarbe, I Soares-Santos, M Sobreira, F Suchyta, E Tarle, G Thomas, D Tucker, DL Walker, AR AF Ostrovski, Fernanda McMahon, Richard G. Connolly, Andrew J. Lemon, Cameron A. Auger, Matthew W. Banerji, Manda Hung, Johnathan M. Koposov, Sergey E. Lidman, Christopher E. Reed, Sophie L. Allam, Sahar Benoit-Levy, Aurelien Bertin, Emmanuel Brooks, David Buckley-Geer, Elizabeth Rosell, Aurelio Carnero Kind, Matias Carrasco Carretero, Jorge Cunha, Carlos E. da Costa, Luiz N. Desai, Shantanu Diehl, H. Thomas Dietrich, Jorg P. Evrard, August E. Finley, David A. Flaugher, Brenna Fosalba, Pablo Frieman, Josh Gerdes, David W. Goldstein, Daniel A. Gruen, Daniel Gruendl, Robert A. Gutierrez, Gaston Honscheid, Klaus James, David J. Kuehn, Kyler Kuropatkin, Nikolay Lima, Marcos Lin, Huan Maia, Marcio A. G. Marshall, Jennifer L. Martini, Paul Melchior, Peter Miquel, Ramon Ogando, Ricardo Malagon, Andres Plazas Reil, Kevin Romer, Kathy Sanchez, Eusebio Santiago, Basilio Scarpine, Vic Sevilla-Noarbe, Ignacio Soares-Santos, Marcelle Sobreira, Flavia Suchyta, Eric Tarle, Gregory Thomas, Daniel Tucker, Douglas L. Walker, Alistair R. TI VDES J2325-5229 a z=2.7 gravitationally lensed quasar discovered using morphology-independent supervised machine learning SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE gravitational lensing: strong; methods: observational; methods: statistical; quasars: general ID DIGITAL SKY SURVEY; DARK ENERGY SURVEY; ACTIVE GALACTIC NUCLEI; 7TH DATA RELEASE; 3RD DATA RELEASE; MIDINFRARED SELECTION; CANDIDATE SELECTION; SDSS J1029+2623; ACCRETION DISK; FOLLOW-UP AB We present the discovery and preliminary characterization of a gravitationally lensed quasar with a source redshift z(s) = 2.74 and image separation of 2.9 arcsec lensed by a foreground z(l) = 0.40 elliptical galaxy. Since optical observations of gravitationally lensed quasars showthe lens system as a superposition of multiple point sources and a foreground lensing galaxy, we have developed a morphology-independent multi-wavelength approach to the photometric selection of lensed quasar candidates based on Gaussian Mixture Models (GMM) supervised machine learning. Using this technique and gi multicolour photometric observations from the Dark Energy Survey (DES), near-IR JK photometry from the VISTA Hemisphere Survey (VHS) and WISE mid-IR photometry, we have identified a candidate system with two catalogue components with i(AB) = 18.61 and i(AB) = 20.44 comprising an elliptical galaxy and two blue point sources. Spectroscopic follow-up with NTT and the use of an archival AAT spectrum show that the point sources can be identified as a lensed quasar with an emission line redshift of z = 2.739 +/- 0.003 and a foreground early-type galaxy with z = 0.400 +/- 0.002. We model the system as a single isothermal ellipsoid and find the Einstein radius theta(E) similar to 1.47 arcsec, enclosed mass M-enc similar to 4 x 10(11) M-circle dot and a time delay of similar to 52 d. The relatively wide separation, month scale time delay duration and high redshift make this an ideal system for constraining the expansion rate beyond a redshift of 1. C1 [Ostrovski, Fernanda; McMahon, Richard G.; Connolly, Andrew J.; Lemon, Cameron A.; Auger, Matthew W.; Banerji, Manda; Hung, Johnathan M.; Koposov, Sergey E.; Reed, Sophie L.] Univ Cambridge, Inst Astron, Madingley Rd, Cambridge CB3 0HA, England. [Ostrovski, Fernanda; McMahon, Richard G.; Lemon, Cameron A.; Banerji, Manda; Reed, Sophie L.] Univ Cambridge, Kavli Inst Cosmol, Madingley Rd, Cambridge CB3 0HA, England. [Ostrovski, Fernanda] Minist Educ Brazil, CAPES Fdn, BR-70040200 Brasilia, DF, Brazil. [Connolly, Andrew J.] Univ Washington, Dept Astron, Seattle, WA 98195 USA. [Hung, Johnathan M.] Ctr Math Sci, DAMTP, Cambridge CB3 0WA, England. [Lidman, Christopher E.] Univ Wollongong, Sch Phys, Wollongong, NSW 2522, Australia. [Lidman, Christopher E.] Australian Astron Observ, N Ryde, NSW, Australia. [Buckley-Geer, Elizabeth; Diehl, H. Thomas; Finley, David A.; Flaugher, Brenna; Frieman, Josh; Gutierrez, Gaston; Kuropatkin, Nikolay; Lin, Huan; Soares-Santos, Marcelle; Tucker, Douglas L.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Benoit-Levy, Aurelien; Bertin, Emmanuel] CNRS, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Benoit-Levy, Aurelien; Brooks, David] Univ London Univ Coll, Dept Phys & Astron, Gower St, London WC1E 6BT, England. [Benoit-Levy, Aurelien; Bertin, Emmanuel] UPMC Univ Paris 06, Sorbonne Univ, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Rosell, Aurelio Carnero; da Costa, Luiz N.; Maia, Marcio A. G.; Ogando, Ricardo; Santiago, Basilio; Sobreira, Flavia] Lab Interinst Astron LIneA, Rua Gal Jos Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Rosell, Aurelio Carnero; da Costa, Luiz N.; Maia, Marcio A. G.; Ogando, Ricardo; Santiago, Basilio; Sobreira, Flavia] Observ Nacl, Rua Gal Jos Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Kind, Matias Carrasco; Gruendl, Robert A.] Univ Illinois, Dept Astron, 1002 W Green St, Urbana, IL 61801 USA. [Kind, Matias Carrasco; Gruendl, Robert A.] Natl Ctr Supercomp Applicat, 1205 West Clark St, Urbana, IL 61801 USA. [Carretero, Jorge; Fosalba, Pablo] Inst Ciencies Espai, IEEC CSIC, Campus UAB,Carrer Can Magrans S N, E-08193 Barcelona, Spain. [Carretero, Jorge; Miquel, Ramon] Barcelona Inst Sci & Technol, IFAE, Campus UAB, E-08193 Bellaterra, Barcelona, Spain. [Cunha, Carlos E.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, POB 2450, Stanford, CA 94305 USA. [Desai, Shantanu; Dietrich, Jorg P.] Excellence Cluster Univ, Boltzmannstr 2, D-85748 Garching, Germany. [Desai, Shantanu; Dietrich, Jorg P.] Ludwig Maximilians Univ Munchen, Fac Phys, Scheinerstr 1, D-81679 Munich, Germany. [Evrard, August E.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Evrard, August E.; Gerdes, David W.; Tarle, Gregory] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Frieman, Josh] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Goldstein, Daniel A.] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. [Goldstein, Daniel A.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Gruen, Daniel; Reil, Kevin] SLAC Natl Accelerator Lab, Menlo Pk, Menlo Pk, CA 94025 USA. [Honscheid, Klaus] Ohio State Univ, Dept Phys, 174 W 18th Ave, Columbus, OH 43210 USA. [James, David J.; Walker, Alistair R.] Natl Optic Astron Observ, Cerro Tololo Inter Amer Observ, Casilla 603, La Serena, Chile. [Kuehn, Kyler] Australian Astron Observ, N Ryde, NSW 2113, Australia. [Lima, Marcos] Univ Sao Paulo, Inst Fis, Dept Fis Mat, CP 66318, BR-05314970 Sao Paulo, SP, Brazil. [Marshall, Jennifer L.] Texas A&M Univ, George P & Cynthia Woods Mitchell Inst Fundamenta, College Stn, TX 77843 USA. [Martini, Paul] Ohio State Univ, Dept Astron, 174 W 18Th Ave, Columbus, OH 43210 USA. [Melchior, Peter] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Miquel, Ramon] Inst Catalana Recerca & Estudis Avancats, E-08010 Barcelona, Spain. [Malagon, Andres Plazas] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Romer, Kathy] Univ Sussex, Dept Phys & Astron, Pevensey Bldg, Brighton BN1 9QH, E Sussex, England. [Sanchez, Eusebio; Sevilla-Noarbe, Ignacio] Ctr Invest Energet Medioambientales & Technol CIE, Madrid, Spain. [Santiago, Basilio] Univ Fed Rio Grande do Sul, Inst Fis, Caixa Postal 15051, BR-91501970 Porto Alegre, RS, Brazil. [Sobreira, Flavia] Univ Estadual Paulista, ICTP Souh Amer Inst Fundamental Res, Inst Fis Teor, Sao Paulo, Brazil. [Suchyta, Eric] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Thomas, Daniel] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. RP Ostrovski, F (reprint author), Univ Cambridge, Inst Astron, Madingley Rd, Cambridge CB3 0HA, England.; Ostrovski, F (reprint author), Univ Cambridge, Kavli Inst Cosmol, Madingley Rd, Cambridge CB3 0HA, England.; Ostrovski, F (reprint author), Minist Educ Brazil, CAPES Fdn, BR-70040200 Brasilia, DF, Brazil. EM fostrovski@ast.cam.ac.uk RI Ogando, Ricardo/A-1747-2010; OI Ogando, Ricardo/0000-0003-2120-1154; Koposov, Sergey/0000-0003-2644-135X FU CAPES (the Science without Borders programme); Cambridge Commonwealth Trust; UK Science and Technology Research Council (STFC); Raymond and Beverly Sackler visiting fellowship at the Institute of Astronomy; U.S. Department of Energy; U.S. National Science Foundation; Ministry of Science and Education of Spain; Science and Technology Facilities Council of the United Kingdom; Higher Education Funding Council for England; National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign; Kavli Institute of Cosmological Physics at the University of Chicago; Center for Cosmology and Astro-Particle Physics at the Ohio State University; Mitchell Institute for Fundamental Physics and Astronomy at Texas AM University; Financiadora de Estudos e Projetos; Fundayao Carlos Chagas Filho de Amparo Pesquisa do Estado do Rio de Janeiro; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico; Ministerio da Ciencia, Tecnologia e Inovacao; Deutsche Forschungsgemeinschaft; University of California at Santa Cruz; University of Cambridge; Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas-Madrid; University of Chicago; University College London; DES-Brazil Consortium; University of Edinburgh; Eidgenossische Technische Hochschule (ETH) Zurich; Fermi National Accelerator Laboratory; University of Illinois at Urbana-Champaign; Institut de Ciencies de l'Espai (IEEC/CSIC); Institut de Fisica d'Altes Energies; Lawrence Berkeley National Laboratory; Ludwig-Maximilians Universitar Munchen; University of Michigan; National Optical Astronomy Observatory; University of Nottingham; Ohio State University; University of Pennsylvania; University of Portsmouth; SLAC National Accelerator Laboratory; Stanford University; University of Sussex; Texas AM University; OzDES Membership Consortium; National Science Foundation [AST-1138766]; MINECO [AYA2012-39559, ESP-201348274, FPA2013-47986]; Centro de Excelencia Severo Ochoa [SEV-2012-0234]; European Research Council under the European Union [240672, 291329, 306478]; ESO [179.A-2010, 096.A-0411]; Australian Astronomical Observatory [A/2013A/018, A/2013B/001] FX FO is supported jointly by CAPES (the Science without Borders programme) and the Cambridge Commonwealth Trust.; RGM, CAL, MWA, MB, SLR acknowledge the support of UK Science and Technology Research Council (STFC).; AJC acknowledges the support of a Raymond and Beverly Sackler visiting fellowship at the Institute of Astronomy.; Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at the Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundayao Carlos Chagas Filho de Amparo Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and the Ministerio da Ciencia, Tecnologia e Inovacao, the Deutsche Forschungsgemeinschaft and the Collaborating Institutions in the DES.; The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenossische Technische Hochschule (ETH) Zurich, Fermi National Accelerator Laboratory, the University of Illinois at Urbana-Champaign, the Institut de Ciencies de l'Espai (IEEC/CSIC), the Institut de Fisica d'Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universitar Munchen and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, Texas A&M University, and the OzDES Membership Consortium.; The DES data management system is supported by the National Science Foundation under Grant Number AST-1138766. The DES participants from Spanish institutions are partially supported by MINECO under grants AYA2012-39559, ESP-201348274, FPA2013-47986, and Centro de Excelencia Severo Ochoa SEV-2012-0234. Research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) including ERC grant agreements 240672, 291329, and 306478.; The analysis presented here is based on observations obtained as part of the VISTA Hemisphere Survey, ESO Programme, 179.A-2010 (PI: McMahon) and ESO Programme 096.A-0411.; This work was based in part on data acquired through the Australian Astronomical Observatory, under programmes A/2013A/018 and A/2013B/001. NR 76 TC 0 Z9 0 U1 4 U2 4 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD MAR PY 2017 VL 465 IS 4 BP 4325 EP 4334 DI 10.1093/mnras/stw2958 PG 10 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM2UC UT WOS:000395170200041 ER PT J AU Munari, E Monaco, P Sefusatti, E Castorina, E Mohammad, FG Anselmi, S Borgani, S AF Munari, Emiliano Monaco, Pierluigi Sefusatti, Emiliano Castorina, Emanuele Mohammad, Faizan G. Anselmi, Stefano Borgani, Stefano TI Improving fast generation of halo catalogues with higher order Lagrangian perturbation theory SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE methods: numerical; surveys; cosmology: theory; dark matter ID SPECTRUM COVARIANCE-MATRIX; PROBE WMAP OBSERVATIONS; MATTER POWER SPECTRUM; MOCK GALAXY CATALOGS; LARGE-SCALE BIAS; MASS FUNCTION; DARK-MATTER; PRECISION COSMOLOGY; COSMIC STRUCTURES; ACCURATE AB We present the latest version of PINOCCHIO, a code that generates catalogues of dark matter haloes in an approximate but fast way with respect to an N-body simulation. This code version implements a new on-the-fly production of halo catalogue on the past light cone with continuous time sampling, and the computation of particle and halo displacements are extended up to third-order Lagrangian perturbation theory (LPT), in contrast with previous versions that used Zel'dovich approximation. We run PINOCCHIO on the same initial configuration of a reference N-body simulation, so that the comparison extends to the object-by-object level. We consider haloes at redshifts 0 and 1, using different LPT orders either for halo construction or to compute halo final positions. We compare the clustering properties of PINOCCHIO haloes with those from the simulation by computing the power spectrum and two-point correlation function in real and redshift space (monopole and quadrupole), the bispectrum and the phase difference of halo distributions. We find that 2LPT and 3LPT give noticeable improvement. 3LPT provides the best agreement with N-body when it is used to displace haloes, while 2LPT gives better results for constructing haloes. At the highest orders, linear bias is typically recovered at a few per cent level. In Fourier space and using 3LPT for halo displacements, the halo power spectrum is recovered to within 10 per cent up to k(max) similar to 0.5 h Mpc(-1). The results presented in this paper have interesting implications for the generation of large ensemble of mock surveys for the scientific exploitation of data from big surveys. C1 [Munari, Emiliano; Monaco, Pierluigi; Borgani, Stefano] Univ Trieste, Dipartimento Fis, Sez Astron, Via Tiepolo 11, I-34131 Trieste, Italy. [Munari, Emiliano; Monaco, Pierluigi; Borgani, Stefano] Osserv Astron Trieste, INAF, Via Tiepolo 11, I-34131 Trieste, Italy. [Munari, Emiliano] Univ Copenhagen, Niels Bohr Inst, Dark Cosmol Ctr, Juliane Maries Vej 30, DK-2100 Copenhagen, Denmark. [Sefusatti, Emiliano; Mohammad, Faizan G.] Osserv Astron Brera, INAF, Via Bianchi 46, I-23807 Merate, LC, Italy. [Castorina, Emanuele] Scuola Int Super Studi Avanzati, SISSA, Via Bonomea 265, I-34136 Trieste, Italy. [Castorina, Emanuele] Univ Calif Berkeley, Dept Phys, Berkeley Ctr Cosmol Phys, Berkeley, CA 94720 USA. [Castorina, Emanuele] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Anselmi, Stefano] Case Western Reserve Univ, Dept Phys, CERCA, Inst Sci Origins, Cleveland, OH 44106 USA. [Borgani, Stefano] Ist Nazl Fis Nucl, I-34100 Trieste, Italy. RP Munari, E; Monaco, P (reprint author), Univ Trieste, Dipartimento Fis, Sez Astron, Via Tiepolo 11, I-34131 Trieste, Italy.; Munari, E; Monaco, P (reprint author), Osserv Astron Trieste, INAF, Via Tiepolo 11, I-34131 Trieste, Italy.; Munari, E (reprint author), Univ Copenhagen, Niels Bohr Inst, Dark Cosmol Ctr, Juliane Maries Vej 30, DK-2100 Copenhagen, Denmark. EM munari@oats.inaf.it; monaco@oats.inaf.it FU Consorzio per la Fisica di Trieste; PRIN MIUR [J91J12000450001, 01278X4FL]; University of Trieste; PRIN-INAF; F.R.A. grant by the University of Trieste; 'InDark' INFN Grant; Department of Energy [de-sc0009946]; NSF-AST [0908241] FX The authors thank Volker Springel for providing us with GADGET 3, and Giuseppe Murante for useful discussion. Data post-processing and storage has been done on the CINECA facility PICO, granted us thanks to our expression of interest. Partial support from Consorzio per la Fisica di Trieste is acknowledged. EM has been supported by PRIN MIUR 2010-2011 J91J12000450001 'The dark Universe and the cosmic evolution of baryons: from current surveys to Euclid' and by a University of Trieste grant. PM has been supported by PRIN-INAF 2009 'Towards an Italian Network for Computational Cosmology' and by a F.R.A. 2012 grant by the University of Trieste. SB has been supported by PRIN MIUR 01278X4FL grant and by the 'InDark' INFN Grant. SA has been supported by a Department of Energy grant de-sc0009946 and by NSF-AST 0908241. NR 58 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD MAR PY 2017 VL 465 IS 4 BP 4658 EP 4677 DI 10.1093/mnras/stw3085 PG 20 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM2UC UT WOS:000395170200065 ER PT J AU Acharya, B Ekstrom, A Odell, D Papenbrock, T Platter, L AF Acharya, B. Ekstrom, A. Odell, D. Papenbrock, T. Platter, L. TI Corrections to nucleon capture cross sections computed in truncated Hilbert spaces SO PHYSICAL REVIEW C LA English DT Article ID WAVE-FUNCTIONS AB Nucleon capture cross sections enter various astrophysical processes. The measurement of proton capture on nuclei at astrophysically relevant lowenergies is a challenge, and theoretical computations in this long-wavelength regime are sensitive to the long-distance asymptotics of thewave functions. Atheoretical foundation for estimating and correcting errors introduced in capture cross sections due to Hilbert space truncation has so far been lacking. We derive extrapolation formulas that relate the infrared regularized capture amplitudes to the infinite basis limit and demonstrate their efficacy for proton-proton fusion. Our results are thus relevant to current calculations of few-body capture reactions such as proton-proton fusion or proton capture on the deuteron, and they also open the way for the use of ab initio many-body wave functions represented in finite Hilbert spaces in precision calculations of nucleon capture on heavier nuclei. C1 [Acharya, B.; Odell, D.; Papenbrock, T.; Platter, L.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Ekstrom, A.] Chalmers, Dept Phys, SE-41296 Gothenburg, Sweden. [Papenbrock, T.; Platter, L.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Acharya, B (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. FU National Science Foundation [PHY-1516077, PHY-1555030]; Office of Nuclear Physics; US Department of Energy [DEFG02-96ER40963, DE-SC0008499, DE-AC05-00OR22725]; Swedish Research Council [2015-00225]; Marie Sklodowska Curie Actions [INCA 600398] FX We thank S. Bacca and L. Marcucci for useful discussions, and S. Binder for comments on the manuscript. This work was supported by the National Science Foundation under Grants No. PHY-1516077 and No. PHY-1555030; by the Office of Nuclear Physics, US Department of Energy under Awards No. DEFG02-96ER40963 and No. DE-SC0008499 (NUCLEI SciDAC Collaboration) and under Contract No. DE-AC05-00OR22725; by the Swedish Research Council under Grant No. 2015-00225; and by the Marie Sklodowska Curie Actions, Cofund, Project INCA 600398. NR 36 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD MAR 1 PY 2017 VL 95 IS 3 AR 031301 DI 10.1103/PhysRevC.95.031301 PG 5 WC Physics, Nuclear SC Physics GA EN5AA UT WOS:000396016800001 ER PT J AU Glodzik, D Morganella, S Davies, H Simpson, PT Li, YL Zou, XQ Diez-Perez, J Staaf, J Alexandrov, LB Smid, M Brinkman, AB Rye, IH Russnes, H Raine, K Purdie, CA Lakhani, SR Thompson, AM Birney, E Stunnenberg, HG van de Vijver, MJ Martens, JWM Borresen-Dale, AL Richardson, AL Kong, G Viari, A Easton, D Evan, G Campbell, PJ Stratton, MR Nik-Zainal, S AF Glodzik, Dominik Morganella, Sandro Davies, Helen Simpson, Peter T. Li, Yilong Zou, Xueqing Diez-Perez, Javier Staaf, Johan Alexandrov, Ludmil B. Smid, Marcel Brinkman, Arie B. Rye, Inga Hansine Russnes, Hege Raine, Keiran Purdie, Colin A. Lakhani, Sunil R. Thompson, Alastair M. Birney, Ewan Stunnenberg, Hendrik G. van de Vijver, Marc J. Martens, John W. M. Borresen-Dale, Anne-Lise Richardson, Andrea L. Kong, Gu Viari, Alain Easton, Douglas Evan, Gerard Campbell, Peter J. Stratton, Michael R. Nik-Zainal, Serena TI A somatic-mutational process recurrently duplicates germline susceptibility loci and tissue-specific super-enhancers in breast cancers SO NATURE GENETICS LA English DT Article ID GENOME-WIDE ASSOCIATION; TERT PROMOTER MUTATIONS; SIGNATURES; LANDSCAPE; LEUKEMIA; THERAPY; OVARIAN; REPAIR AB Somatic rearrangements contribute to the mutagenized landscape of cancer genomes. Here, we systematically interrogated rearrangements in 560 breast cancers by using a piecewise constant fitting approach. We identified 33 hotspots of large (>100 kb) tandem duplications, a mutational signature associated with homologous-recombination-repair deficiency. Notably, these tandem-duplication hotspots were enriched in breast cancer germline susceptibility loci (odds ratio (OR) = 4.28) and breast-specific 'super-enhancer' regulatory elements (OR = 3.54). These hotspots may be sites of selective susceptibility to double-strand-break damage due to high transcriptional activity or, through incrementally increasing copy number, may be sites of secondary selective pressure. The transcriptomic consequences ranged from strong individual oncogene effects to weak but quantifiable multigene expression effects. We thus present a somatic-rearrangement mutational process affecting coding sequences and noncoding regulatory elements and contributing a continuum of driver consequences, from modest to strong effects, thereby supporting a polygenic model of cancer development. C1 [Glodzik, Dominik; Morganella, Sandro; Davies, Helen; Li, Yilong; Zou, Xueqing; Diez-Perez, Javier; Alexandrov, Ludmil B.; Raine, Keiran; Campbell, Peter J.; Stratton, Michael R.; Nik-Zainal, Serena] Wellcome Trust Sanger Inst, Cambridge, England. [Simpson, Peter T.; Lakhani, Sunil R.] Univ Queensland, UQ Ctr Clin Res, Brisbane, Qld, Australia. [Simpson, Peter T.; Lakhani, Sunil R.] Sch Med, Brisbane, Qld, Australia. [Staaf, Johan] Lund Univ, Div Oncol & Pathol, Dept Clin Sci Lund, Lund, Sweden. [Alexandrov, Ludmil B.] Los Alamos Natl Lab, Theoret Biol & Biophys T6, Los Alamos, NM USA. [Alexandrov, Ludmil B.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM USA. [Smid, Marcel; Stunnenberg, Hendrik G.; Martens, John W. M.] Erasmus Univ, Med Ctr, Erasmus MC Canc Inst, Dept Med Oncol, Rotterdam, Netherlands. [Smid, Marcel; Stunnenberg, Hendrik G.; Martens, John W. M.] Erasmus Univ, Med Ctr, Canc Genom Netherlands, Rotterdam, Netherlands. [Brinkman, Arie B.] Radboud Univ Nijmegen, Fac Sci, Dept Mol Biol, Nijmegen, Netherlands. [Brinkman, Arie B.] Radboud Univ Nijmegen, Fac Med, Dept Mol Biol, Nijmegen, Netherlands. [Rye, Inga Hansine; Russnes, Hege; Borresen-Dale, Anne-Lise] Norwegian Radiumhosp, Oslo Univ Hosp, Inst Canc Res, Dept Canc Genet, Oslo, Norway. [Rye, Inga Hansine; Russnes, Hege; Borresen-Dale, Anne-Lise] Univ Oslo, Inst Clin Med, KG Jebsen Ctr Breast Canc Res, Oslo, Norway. [Purdie, Colin A.; Thompson, Alastair M.] Ninewells Hosp & Med Sch, Dept Pathol, Dundee, Scotland. [Lakhani, Sunil R.] Royal Brisbane & Womens Hosp, Pathol Queensland, Brisbane, Qld, Australia. [Thompson, Alastair M.] Univ Texas MD Anderson Canc Ctr, Dept Breast Surg Oncol, Houston, TX 77030 USA. [Birney, Ewan] European Mol Biol Lab, European Bioinformat Inst, Hinxton, Cambs, England. [van de Vijver, Marc J.] Acad Med Ctr, Dept Pathol, Amsterdam, Netherlands. [Richardson, Andrea L.] Brigham & Womens Hosp, Dept Pathol, 75 Francis St, Boston, MA 02115 USA. [Richardson, Andrea L.] Dana Farber Canc Inst, Boston, MA 02115 USA. [Kong, Gu] Hanyang Univ, Dept Pathol, Coll Med, Seoul, South Korea. [Viari, Alain] INRIA Grenoble Rhone Alpes, Equipe Erable, Montbonnot St Martin, France. [Viari, Alain] Ctr Leon Berard, Synergie Lyon Canc, Lyon, France. [Easton, Douglas] Univ Cambridge, Strangeways Res Lab, Ctr Canc Genet Epidemiol, Dept Publ Hlth & Primary Care, Cambridge, England. [Evan, Gerard] Univ Cambridge, Dept Biochem, Cambridge, England. [Nik-Zainal, Serena] Cambridge Univ Hosp NHS Fdn Trust, East Anglian Med Genet Serv, Cambridge, England. RP Nik-Zainal, S (reprint author), Wellcome Trust Sanger Inst, Cambridge, England.; Nik-Zainal, S (reprint author), Cambridge Univ Hosp NHS Fdn Trust, East Anglian Med Genet Serv, Cambridge, England. EM snz@sanger.ac.uk FU ICGC Breast Cancer Working group by the Breast Cancer Somatic Genetics Study (BASIS), a European research project - European Community's Seventh Framework Programme [242006]; Triple Negative project; Wellcome Trust [077012/Z/05/Z]; HER2+ project; Institut National du Cancer (INCa) in France [226-2009, 02-2011, 41-2012, 144-2008, 06-2012]; ERC Advanced grant [322737]; National Research Foundation of Korea [NRF 2015R1A2A1A10052578]; grant of the Korean Health Technology R&D Project, Ministry of Health & Welfare, Republic of Korea [A111218-SC01]; EU-FP7-SUPPRESSTEM project; Wellcome Trust Intermediate Fellowship [WT100183MA]; Wellcome Beit Fellow FX Data used in this analysis were funded through the ICGC Breast Cancer Working group by the Breast Cancer Somatic Genetics Study (BASIS), a European research project funded by the European Community's Seventh Framework Programme (FP7/2010-2014) under grant agreement number 242006; the Triple Negative project, funded by the Wellcome Trust (grant reference 077012/Z/05/Z); and the HER2+ project, funded by Institut National du Cancer (INCa) in France (grant nos. 226-2009, 02-2011, 41-2012, 144-2008 and 06-2012). J.W.M.M. received funding for this project through an ERC Advanced grant (no. 322737). G.K. is supported by National Research Foundation of Korea grants (NRF 2015R1A2A1A10052578). The ICGC Asian Breast Cancer Project was funded through a grant of the Korean Health Technology R&D Project, Ministry of Health & Welfare, Republic of Korea (A111218-SC01). D.G. is supported by the EU-FP7-SUPPRESSTEM project. S.N.-Z. is funded by a Wellcome Trust Intermediate Fellowship (WT100183MA) and is supported as a Wellcome Beit Fellow. NR 30 TC 0 Z9 0 U1 1 U2 1 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1061-4036 EI 1546-1718 J9 NAT GENET JI Nature Genet. PD MAR PY 2017 VL 49 IS 3 BP 341 EP 348 DI 10.1038/ng.3771 PG 8 WC Genetics & Heredity SC Genetics & Heredity GA EL9CU UT WOS:000394917800007 PM 28112740 ER PT J AU Magnani, L Frige, G Gadaleta, RM Corleone, G Fabris, S Kempe, H Verschure, PJ Barozzi, I Vircillo, V Hong, SP Perone, Y Saini, M Trumpp, A Viale, G Neri, A Ali, S Colleoni, MA Pruneri, G Minucci, S AF Magnani, Luca Frige, Gianmaria Gadaleta, Raffaella Maria Corleone, Giacomo Fabris, Sonia Kempe, Hermannus Verschure, Pernette J. Barozzi, Iros Vircillo, Valentina Hong, Sung-Pil Perone, Ylenia Saini, Massimo Trumpp, Andreas Viale, Giuseppe Neri, Antonino Ali, Simak Colleoni, Marco Angelo Pruneri, Giancarlo Minucci, Saverio TI Acquired CYP19A1 amplification is an early specific mechanism of aromatase inhibitor resistance in ER alpha metastatic breast cancer SO NATURE GENETICS LA English DT Article ID ANDROGEN RECEPTOR GENE; PROSTATE-CANCER; LIGAND-BINDING; ESR1 MUTATIONS; PROGRESSION; EVOLUTION; REVEALS; GENOME; CELLS AB Tumor evolution is shaped by many variables, potentially involving external selective pressures induced by therapies(1). After surgery, patients with estrogen receptor (ER alpha)-positive breast cancer are treated with adjuvant endocrine therapy2, including selective estrogen receptor modulators (SERMs) and/or aromatase inhibitors (Als)(3). However, more than 20% of patients relapse within 10 years and eventually progress to incurable metastatic disease(4). Here we demonstrate that the choice of therapy has a fundamental influence on the genetic landscape of relapsed diseases. We found that 21.5% of Al-treated, relapsed patients had acquired CYP19A1 (encoding aromatase) amplification (CYP19Al(amp)). Relapsed patients also developed numerous mutations targeting key breast cancer associated genes, including ESR1 and CYP19A1. Notably, CYP19A l(amp) cells also emerged in vitro, but only in Al-resistant models. CYP19A1 amplification caused increased aromatase activity and estrogen-independent ER alpha binding to target genes, resulting in CYP19A/(amp) cells showing decreased sensitivity to Al treatment. These data suggest that Al treatment itself selects for acquired CYP19A/(amp) and promotes local autocrine estrogen signaling in Al-resistant metastatic patients. C1 [Magnani, Luca; Gadaleta, Raffaella Maria; Corleone, Giacomo; Hong, Sung-Pil; Perone, Ylenia; Ali, Simak] Imperial Coll London, Dept Surg & Canc, London, England. [Frige, Gianmaria; Minucci, Saverio] European Inst Oncol, Dept Expt Oncol, Milan, Italy. [Fabris, Sonia; Neri, Antonino] Fdn IRCCS Ca Granda, Osped Maggiore Policlin, Hematol Unit, Milan, Italy. [Kempe, Hermannus; Verschure, Pernette J.] Univ Amsterdam, Swammerdam Inst Life Sci, Amsterdam, Netherlands. [Barozzi, Iros] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Vircillo, Valentina] Univ Calabria, Dept Pharm Hlth & Nutr Sci, Arcavacata Di Rende, Italy. [Saini, Massimo; Trumpp, Andreas] Deutsch Krebsforsch Zentrum DKFZ, Div Stem Cells & Canc, Heidelberg, Germany. [Saini, Massimo; Trumpp, Andreas; Pruneri, Giancarlo] Deutsch Krebsforsch Zentrum DKFZ, Inst Stem Cell Technol & Expt Med GmbH, Heidelberg, Germany. [Viale, Giuseppe] European Inst Oncol, Div Pathol, Milan, Italy. [Viale, Giuseppe] Univ Milan, Sch Med, Milan, Italy. [Neri, Antonino] Univ Milan, Dept Oncol & Hematooncol, Milan, Italy. [Colleoni, Marco Angelo] European Inst Oncol IEO, Div Med Senol, Milan, Italy. [Minucci, Saverio] Univ Milan, Dept Biosci, Milan, Italy. RP Magnani, L (reprint author), Imperial Coll London, Dept Surg & Canc, London, England.; Minucci, S (reprint author), European Inst Oncol, Dept Expt Oncol, Milan, Italy.; Pruneri, G (reprint author), Deutsch Krebsforsch Zentrum DKFZ, Inst Stem Cell Technol & Expt Med GmbH, Heidelberg, Germany.; Minucci, S (reprint author), Univ Milan, Dept Biosci, Milan, Italy. EM l.magnani@imperial.ac.uk; giancarlo.pruneri@ieo.it; saverio.minucci@ieo.eu OI magnani, luca/0000-0002-7534-0785 FU Associazione Italiana Ricerca sul Cancro (AIRC); Imperial College Junior Research Fellowship; Cancer Research UK (CRUK) grant [C37/A18784]; CRUK PhD studentship [P55374]; EpiPredict project (European Union's Horizon research and innovation program under the Marie Sklodowska-Curie grant agreement) [642691] FX We thank all participants and their families. We thank A. Bardelli for his comments. We thank D. Patten for help with the exemestane study. We thank L. Watson for her help with the manuscript. We thank J.Bean for support. For these studies, S.M. and G.P. were supported by Associazione Italiana Ricerca sul Cancro (AIRC) (5x1000 campaign). L.M. was supported by the Imperial College Junior Research Fellowship. S.-P.H. was supported by Cancer Research UK (CRUK) grant C37/A18784. Y.P. was supported by CRUK PhD studentship P55374. G.C. was supported by the EpiPredict project (European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement 642691). NR 27 TC 0 Z9 0 U1 2 U2 2 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1061-4036 EI 1546-1718 J9 NAT GENET JI Nature Genet. PD MAR PY 2017 VL 49 IS 3 BP 444 EP 450 DI 10.1038/ng.3773 PG 7 WC Genetics & Heredity SC Genetics & Heredity GA EL9CU UT WOS:000394917800019 PM 28112739 ER PT J AU Striluk, ML Aho, K Weber, CF AF Striluk, Miranda L. Aho, Ken Weber, Carolyn F. TI The effect of season and terrestrial biome on the abundance of bacteria with plant growth-promoting traits in the lower atmosphere SO AEROBIOLOGIA LA English DT Article DE Plant growth-promoting bacteria; Terrestrial biome; 16S rRNA gene metagenomics; Indoleacetic acid production; Siderophore-production; Phosphate-solubilization ID SOIL MICROBIAL COMMUNITIES; DIFFERENT ECOSYSTEMS; GLOBAL ATMOSPHERE; VARIABILITY; SUCCESSION; DIVERSITY; SEQUENCES; BACILLUS; DISEASE AB Recent studies indicate that airborne bacteria follow biogeographical distributions that are influenced by the underlying terrestrial biomes. Nonetheless, dynamics of bacterial fluxes between different terrestrial biomes and the atmosphere and their implications for terrestrial ecology are not well understood. This study examined how season and three different terrestrial biomes affect the abundance of culturable bacteria with three types of plant growth-promoting traits (PGPTs; phosphate-solubilization, siderophore-production, indoleacetic acid production) in the lower atmosphere. Air samples (180 L) were collected onto Petri dishes containing one of three different agar media for cultivating bacteria with the above-named PGPT in replicates of five above three distinct terrestrial biomes (aspen-forest, sagebrush-steppe, and suburban; Pocatello, ID, USA). Air was sampled once per week for three consecutive weeks during each of four seasons (autumn 2014 to summer 2015). Sequence libraries (16S rRNA gene) were also generated from air collected at each site during each sampling event. All three types of bacteria were present in the lower atmosphere above all terrestrial biomes during all seasons, but their abundance (P < 0.05) fluctuated with season, and the abundance of phosphate-solubilizers and siderophore-producers fluctuated with the interaction of biome and season (P < 0.05). Cultured bacteria with PGPTs represented 13 families; these families were also represented by 28.3-61.3 % of sequences in each of the 36-sequence libraries derived from air samples. Results of this first survey of airborne bacteria with PGPTs provide evidence that they may be ubiquitous in the lower atmosphere through which their transport to new habitats, particularly those in early successional stages, may impact ecosystem development. C1 [Striluk, Miranda L.; Aho, Ken; Weber, Carolyn F.] Idaho State Univ, Dept Biol Sci, 921 S 8th Ave,Stop 8007, Pocatello, ID 83209 USA. [Striluk, Miranda L.] Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. [Weber, Carolyn F.] Des Moines Univ, 3200 Grand Ave, Des Moines, IA 50312 USA. [Weber, Carolyn F.] Osteopath Med Ctr, 3200 Grand Ave, Des Moines, IA 50312 USA. RP Striluk, ML (reprint author), Idaho State Univ, Dept Biol Sci, 921 S 8th Ave,Stop 8007, Pocatello, ID 83209 USA. EM strimira@isu.edu FU National Science Foundation [NSF DEB 1241069] FX We thank Jason Werth, Quinn Washburn, Katherine Roberts, Chase Cusack, Ben Crosby and a grant from the National Science Foundation (NSF DEB 1241069, C.F. Weber) for making this work possible. Findings and opinions expressed within are those of the authors and do not necessarily reflect those of the National Science Foundation. NR 42 TC 0 Z9 0 U1 7 U2 7 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0393-5965 EI 1573-3025 J9 AEROBIOLOGIA JI Aerobiologia PD MAR PY 2017 VL 33 IS 1 BP 137 EP 149 DI 10.1007/s10453-016-9456-0 PG 13 WC Biology; Environmental Sciences SC Life Sciences & Biomedicine - Other Topics; Environmental Sciences & Ecology GA EL1AR UT WOS:000394353400012 ER PT J AU Wilson, CM Klingeman, DM Schlachter, C Syed, MH Wu, CW Guss, AM Brown, SD AF Wilson, Charlotte M. Klingeman, Dawn M. Schlachter, Caleb Syed, Mustafa H. Wu, Chia-wei Guss, Adam M. Brown, Steven D. TI LacI Transcriptional Regulatory Networks in Clostridium thermocellum DSM1313 SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article DE EMSA; LacI; RNA-seq; Ruminiclostridium; transcriptomics; consolidated bioprocessing; gene regulation ID GENE-CLUSTER; ATCC 27405; ETHANOL YIELD; SIGMA FACTORS; CELLULOSOME; SEQUENCE; BIOMASS; BETA-1,3-1,4-GLUCANASE; ACETOBUTYLICUM; TRANSFORMATION AB Organisms regulate gene expression in response to the environment to coordinate metabolic reactions. Clostridium thermocellum expresses enzymes for both lignocellulose solubilization and its fermentation to produce ethanol. One LacI regulator termed GlyR3 in C. thermocellum ATCC 27405 was previously identified as a repressor of neighboring genes with repression relieved by laminaribiose (a beta-1,3 disaccharide). To better understand the three C. thermocellum LacI regulons, deletion mutants were constructed using the genetically tractable DSM1313 strain. DSM1313 lacI genes Clo1313_2023, Clo1313_0089, and Clo1313_0396 encode homologs of GlyR1, GlyR2, and GlyR3 from strain ATCC 27405, respectively. Growth on cellobiose or pretreated switchgrass was unaffected by any of the gene deletions under controlled-pH fermentations. Global gene expression patterns from time course analyses identified glycoside hydrolase genes encoding hemicellulases, including cellulosomal enzymes, that were highly upregulated (5-to 100-fold) in the absence of each LacI regulator, suggesting that these were repressed under wild-type conditions and that relatively few genes were controlled by each regulator under the conditions tested. Clo1313_2022, encoding lichenase enzyme LicB, was derepressed in a Delta glyR1 strain. Higher expression of Clo1313_1398, which encodes the Man5A mannanase, was observed in a Delta glyR2 strain, and alpha-mannobiose was identified as a probable inducer for GlyR2-regulated genes. For the.glyR3 strain, upregulation of the two genes adjacent to glyR3 in the celC-glyR3-licA operon was consistent with earlier studies. Electrophoretic mobility shift assays have confirmed LacI transcription factor binding to specific regions of gene promoters. IMPORTANCE Understanding C. thermocellum gene regulation is of importance for improved fundamental knowledge of this industrially relevant bacterium. Most LacI transcription factors regulate local genomic regions; however, a small number of those genes encode global regulatory proteins with extensive regulons. This study indicates that there are small specific C. thermocellum LacI regulons. The identification of LacI repressor activity for hemicellulase gene expression is a key result of this work and will add to the small body of existing literature on the area of gene regulation in C. thermocellum. C1 [Wilson, Charlotte M.; Klingeman, Dawn M.; Schlachter, Caleb; Syed, Mustafa H.; Wu, Chia-wei; Guss, Adam M.; Brown, Steven D.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37830 USA. [Wilson, Charlotte M.; Klingeman, Dawn M.; Schlachter, Caleb; Syed, Mustafa H.; Wu, Chia-wei; Guss, Adam M.; Brown, Steven D.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37830 USA. RP Brown, SD (reprint author), Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37830 USA.; Brown, SD (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37830 USA. EM brownsd@ornl.gov FU BioEnergy Science Center (BESC), which is a U.S. Department of Energy Bioenergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science; UT-Battelle, LLC [DE-AC05-00OR22725]; U.S. Department of Energy FX This work is supported by the BioEnergy Science Center (BESC), which is a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. The manuscript has been authored by UT-Battelle, LLC, under contract no. DE-AC05-00OR22725 with the U.S. Department of Energy. The funders had no role in study design, data collection and interpretation, preparation of the manuscript, or the decision to submit the work for publication. NR 47 TC 0 Z9 0 U1 2 U2 2 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 EI 1098-5336 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD MAR PY 2017 VL 85 IS 4 AR UNSP e02751 DI 10.1128/AEM.02751-16 PG 15 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA EK5JK UT WOS:000393962500013 ER PT J AU Pritychenko, B Birch, M Singh, B Horoi, M AF Pritychenko, B. Birch, M. Singh, B. Horoi, M. TI Tables of E2 transition probabilities from the first 2(+) states in even-even nuclei (vol 107, pg 1, 2016) SO ATOMIC DATA AND NUCLEAR DATA TABLES LA English DT Correction C1 [Pritychenko, B.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. [Birch, M.; Singh, B.] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Horoi, M.] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA. RP Pritychenko, B (reprint author), Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. EM pritychenko@bnl.gov OI Pritychenko, Boris/0000-0002-3342-8631 FU Office of Nuclear Physics, Office of Science of the U.S. Department of Energy [DE-AC02-98CH10886]; Brookhaven Science Associates, LLC; DOE [DE-FC02-09ER41584]; NSERC of Canada FX The authors are grateful to R. Casten (Yale University) for bringing to their attention the issue with figure legend. This work was funded by the Office of Nuclear Physics, Office of Science of the U.S. Department of Energy, under Contract No. DE-AC02-98CH10886 with Brookhaven Science Associates, LLC. Work at McMaster University was also supported by DOE and NSERC of Canada. MH acknowledges support from DOE grant DE-FC02-09ER41584 (UNEDF SciDAC Collaboration). NR 2 TC 0 Z9 0 U1 1 U2 1 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0092-640X EI 1090-2090 J9 ATOM DATA NUCL DATA JI Atom. Data Nucl. Data Tables PD MAR PY 2017 VL 114 BP 371 EP 374 DI 10.1016/j.adt.2016.08.002 PG 4 WC Physics, Atomic, Molecular & Chemical; Physics, Nuclear SC Physics GA EK0OO UT WOS:000393626500005 ER PT J AU Bryan, GH Worsnop, RP Lundquist, JK Zhang, JA AF Bryan, George H. Worsnop, Rochelle P. Lundquist, Julie K. Zhang, Jun A. TI A Simple Method for Simulating Wind Profiles in the Boundary Layer of Tropical Cyclones SO BOUNDARY-LAYER METEOROLOGY LA English DT Article DE Boundary-layer dynamics; Large-eddy simulation; Single-column modelling; Tropical cyclone ID LARGE-EDDY-SIMULATION; AXISYMMETRICAL NUMERICAL-MODEL; SEA INTERACTION THEORY; TURBULENT FLUXES; ROLL VORTICES; PARAMETRIC MODEL; PART I; HURRICANE; SCALES; VORTEX AB A method to simulate characteristics of wind speed in the boundary layer of tropical cyclones in an idealized manner is developed and evaluated. The method can be used in a single-column modelling set-up with a planetary boundary-layer parametrization, or within large-eddy simulations (LES). The key step is to include terms in the horizontal velocity equations representing advection and centrifugal acceleration in tropical cyclones that occurs on scales larger than the domain size. Compared to other recently developed methods, which require two input parameters (a reference wind speed, and radius from the centre of a tropical cyclone) this new method also requires a third input parameter: the radial gradient of reference wind speed. With the new method, simulated wind profiles are similar to composite profiles from dropsonde observations; in contrast, a classic Ekman-type method tends to overpredict inflow-layer depth and magnitude, and two recently developed methods for tropical cyclone environments tend to overpredict near-surface wind speed. When used in LES, the new technique produces vertical profiles of total turbulent stress and estimated eddy viscosity that are similar to values determined from low-level aircraft flights in tropical cyclones. Temporal spectra from LES produce an inertial subrange for frequencies 0.1 Hz, but only when the horizontal grid spacing 20 m. C1 [Bryan, George H.] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [Worsnop, Rochelle P.; Lundquist, Julie K.] Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA. [Lundquist, Julie K.] Natl Renewable Energy Lab, Golden, CO USA. [Zhang, Jun A.] NOAA, AOML, Hurricane Res Div, Miami, FL USA. [Zhang, Jun A.] Univ Miami, Cooperat Inst Marine & Atmospher Studies, Miami, FL USA. RP Bryan, GH (reprint author), Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. EM gbryan@ucar.edu RI Bryan, George/O-3849-2014 OI Bryan, George/0000-0002-2444-3039 FU National Science Foundation; NSF [DGE-1144083]; NOAA HFIP Grant [NA14NWS4680028] FX The National Center for Atmospheric Research is sponsored by the National Science Foundation. Rochelle Worsnop was supported by NSF Grant DGE-1144083. Jun Zhang was supported by NOAA HFIP Grant NA14NWS4680028. High-performance computing support was provided by NCAR's Computational and Information Systems Laboratory (Allocation Numbers NMMM0026 and UCUB0025 on Yellowstone, ark:/85065/d7wd3xhc). The authors thank Richard Rotunno and Peter Sullivan for their informal reviews of this manuscript, as well as Kerry Emanuel, Benjamin Green, Daniel Stern, and the anonymous reviewers. NR 56 TC 1 Z9 1 U1 6 U2 6 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0006-8314 EI 1573-1472 J9 BOUND-LAY METEOROL JI Bound.-Layer Meteor. PD MAR PY 2017 VL 162 IS 3 BP 475 EP 502 DI 10.1007/s10546-016-0207-0 PG 28 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EK8NZ UT WOS:000394182000005 ER PT J AU Pilania, G Gubernatis, JE Lookman, T AF Pilania, G. Gubernatis, J. E. Lookman, T. TI Multi-fidelity machine learning models for accurate bandgap predictions of solids SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Double perovskites; Elpasolites; Materials informatics; Information fusion ID DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; MATERIALS INFORMATICS; DIELECTRIC-BREAKDOWN; ELECTRONIC-STRUCTURE; POLYMER DIELECTRICS; BASIS-SET; APPROXIMATION; PEROVSKITES AB We present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. In addition, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. Using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelity quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way. (C) 2016 Elsevier B.V. All rights reserved. C1 [Pilania, G.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Gubernatis, J. E.; Lookman, T.] Los Alamos Natl Lab, Div Theoret, POB 1663, Los Alamos, NM 87544 USA. RP Pilania, G (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM gpilania@lanl.gov FU U.S. Department of Energy through the LANL/LDRD program; LANL FX This paper is based on work supported by the U.S. Department of Energy through the LANL/LDRD program. G.P. would also like to gratefully acknowledge support from LANL's Director's postdoctoral fellowship program. Computational support for this work was provided by LANL's high performance computing clusters. NR 71 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD MAR PY 2017 VL 129 BP 156 EP 163 DI 10.1016/j.commatsci.2016.12.004 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA EK6VV UT WOS:000394065000018 ER PT J AU Dehghannasiri, R Xue, DZ Balachandran, PV Yousefi, MR Dalton, LA Lookman, T Dougherty, ER AF Dehghannasiri, Roozbeh Xue, Dezhen Balachandran, Prasanna V. Yousefi, Mohammadmahdi R. Dalton, Lori A. Lookman, Turab Dougherty, Edward R. TI Optimal experimental design for materials discovery SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Optimal experimental design; Materials design; Mean objective cost of uncertainty (MOCU) ID SHAPE-MEMORY ALLOYS; GENE REGULATORY NETWORKS; CLASSIFICATION; UNCERTAINTY; PREDICTION; KNOWLEDGE; FRAMEWORK; BEHAVIOR; ERROR; MODEL AB In this paper, we propose a general experimental design framework for optimally guiding new experiments or simulations in search of new materials with desired properties. The method uses the knowledge of previously completed experiments or simulations to recommend the next experiment which can effectively reduce the pertinent model uncertainty affecting the materials properties. To illustrate the utility of the proposed framework, we focus on a computational problem that utilizes time-dependent Ginzburg-Landau (TDGL) theory for shape memory alloys to calculate the stress-strain profiles for a particular dopant at a given concentration. Our objective is to design materials with the lowest energy dissipation at a specific temperature. The aim of experimental design is to suggest the best dopant and its concentration for the next TDGL simulation. Our experimental design utilizes the mean objective cost of uncertainty (MOCU), which is an objective-based uncertainty quantification scheme that measures uncertainty based upon the increased operational cost it induces. We analyze the performance of the proposed method and compare it with other experimental design approaches, namely random selection and pure exploitation. (C) 2016 Elsevier B.V. All rights reserved. C1 [Xue, Dezhen; Balachandran, Prasanna V.; Lookman, Turab] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Dehghannasiri, Roozbeh; Dougherty, Edward R.] Texas A&M Univ, TEES AgriLife Ctr Bioinformat & Genom Syst Engn, College Stn, TX 77843 USA. [Dehghannasiri, Roozbeh; Dougherty, Edward R.] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA. [Xue, Dezhen] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. [Yousefi, Mohammadmahdi R.; Dalton, Lori A.] Ohio State Univ, Dept Elect & Comp Engn, Columbus, OH 43210 USA. [Dalton, Lori A.] Ohio State Univ, Dept Biomed Informat, Columbus, OH 43210 USA. RP Lookman, T (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Dehghannasiri, R; Dougherty, ER (reprint author), Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA. EM roozbehdn@tamu.edu; xuedezhen@mail.xjtu.edu.cn; pbalachandran@lanl.gov; yousefi@ece.osu.edu; dalton@ece.osu.edu; txl@lanl.gov; edward@ece.tamu.edu FU Laboratory Directed Research and Development (LDRD) program at Los Alamos National Laboratory [20140013DR] FX The authors thank the Laboratory Directed Research and Development (LDRD) program at Los Alamos National Laboratory (project number 20140013DR) for support. NR 42 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD MAR PY 2017 VL 129 BP 311 EP 322 DI 10.1016/j.commatsci.2016.11.041 PG 12 WC Materials Science, Multidisciplinary SC Materials Science GA EK6VV UT WOS:000394065000038 ER PT J AU Li, XW Wen, J AF Li, Xiwang Wen, Jin TI Net-zero energy building clusters emulator for energy planning and operation evaluation SO COMPUTERS ENVIRONMENT AND URBAN SYSTEMS LA English DT Article DE Net-zero building cluster; Net-zero buildings; Smart grids; Distributed energy systems; Co-simulation ID MODEL-PREDICTIVE CONTROL; THERMAL MASS; FAULT-DETECTION; PART I; SYSTEMS; STORAGE; OPTIMIZATION AB The emergence of smart grids, Net-zero energy buildings, and advanced building energy demand response technologies continuously drives the needs for better design and operation strategies for buildings and distributed energy systems. It is envisioned that similar to micro-communities in a human society, neighboring buildings will have the tendency to form a building cluster, an open cyber-physical system to exploit the economic opportunities provided by smart grids and distributed energy systems. To realize this building cluster envision, it requires better urban energy planning and operation control strategies to determine which type of buildings should be clustered and what operation strategies should be implemented to fully utilize the potential in load aggregation, load shifting, and resource allocation. However, most of the current tools are focusing on single buildings or devices, which are not suitable for building cluster studies. To this end, this study proposes to develop a Net-zero building cluster emulator that can simulate realistic energy behaviors of a cluster of buildings and their distributed energy devices as well as exchange operation data and control schemes with real-world building control systems. The developed emulator has the flexibility to integrate with different buildings and distributed energy systems to study the performance of this building cluster to propose suggestions in urban energy planning and operation. To show the application of this emulator, a proof-of-concept demonstration is also presented in this paper. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Li, Xiwang] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Li, Xiwang; Wen, Jin] Drexel Univ, Dept Civil Architectural & Environm Engn, Philadelphia, PA 19104 USA. RP Li, XW (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA.; Li, XW (reprint author), Drexel Univ, Dept Civil Architectural & Environm Engn, Philadelphia, PA 19104 USA. EM xiwangli@lbl.gov FU National Science Foundation [1239257]; Center for Green Buildings and Cities at Harvard University FX Part of this study was conducted at Drexel University. Financial support from the National Science Foundation (award number: 1239257) is highly appreciated. The author is also grateful to the Postdoctoral Fellowship from the Center for Green Buildings and Cities at Harvard University. NR 27 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0198-9715 EI 1873-7587 J9 COMPUT ENVIRON URBAN JI Comput. Environ. Urban Syst. PD MAR PY 2017 VL 62 BP 168 EP 181 DI 10.1016/j.compenvurbsys.2016.09.007 PG 14 WC Computer Science, Interdisciplinary Applications; Engineering, Environmental; Environmental Studies; Geography; Operations Research & Management Science SC Computer Science; Engineering; Environmental Sciences & Ecology; Geography; Operations Research & Management Science GA EK6XN UT WOS:000394069700017 ER PT J AU Bhattacharya, P Prokopchuk, DE Mock, MT AF Bhattacharya, Papri Prokopchuk, Demyan E. Mock, Michael T. TI Exploring the role of pendant amines in transition metal complexes for the reduction of N-2 to hydrazine and ammonia SO COORDINATION CHEMISTRY REVIEWS LA English DT Review DE Dinitrogen; Ammonia; Hydrazine; Phosphines; Pendant amine; Chromium; Molybdenum; Tungsten; Iron; Vanadium ID MOLYBDENUM-DINITROGEN COMPLEXES; RAY CRYSTAL-STRUCTURES; 1,2-BIS(DIMETHYLPHOSPHINO)ETHANE DMPE COMPLEXES; SYNTHETIC NITROGEN-FIXATION; BIS(DINITROGEN) COMPLEXES; DIPHOSPHINE LIGANDS; CATALYTIC-REDUCTION; PHOSPHINE COMPLEXES; SOLAR-ENERGY; STRUCTURAL-CHARACTERIZATION AB This review examines the synthesis, properties, and acid reactivity of transition metal dinitrogen complexes bearing phosphine ligands containing pendant amine groups in the second coordination sphere. We have synthesized non-precious metal dinitrogen complexes containing bidentate, tridentate, and tetradentate phosphine ligands, some of which generate N-2 derived ammonia and/or hydrazine in the presence of excess acid. The metal identity, metal oxidation state, ligand denticity, and functional groups on phosphorus/nitrogen all play a role in controlling the site of protonation (at the metal, pendant amine, or coordinated dinitrogen) with the addition of exogenous acid. (C) 2016 The Authors. Published by Elsevier B.V. All rights reserved. C1 [Bhattacharya, Papri; Prokopchuk, Demyan E.; Mock, Michael T.] Pacific Northwest Natl Lab, Ctr Mol Electrocatalysis, Richland, WA 99352 USA. RP Mock, MT (reprint author), Pacific Northwest Natl Lab, Ctr Mol Electrocatalysis, Richland, WA 99352 USA. EM michael.mock@pnnl.gov FU Center for Molecular Electrocatalysis, an Energy Frontier Research Center - U.S. Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences; DOE's Office of Biological and Environmental Research FX MTM is thankful to the current and former postdoctoral researchers, coworkers in the Center for Molecular Electrocatalysis (CME), and members of the Catalysis Science Group at PNNL that contributed experimentally and intellectually to the development of the transition metal dinitrogen complexes described in this review: Shentan Chen, Jonathan Darmon, Jonathan Egbert, Amy Groves, Zachariah Heiden, Liezel Labios, Molly O'Hagan, Aaron Pierpont, Roger Rousseau, Elizabeth Tyson, Charlie Weiss, Eric Walter, and Eric Wiedner. MTM expresses a special debt of gratitude to Morris Bullock, Dan DuBois, Aaron Appel, and Monte Helm for their scientific leadership and mentorship in the CME. Thanks to our collaborators William Dougherty, Nicholas Piro, and Scott Kassel for performing X-ray crystallography experiments. This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences. EPR studies on Fe were performed using EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory. Pacific Northwest National Laboratory is operated by Battelle for the U.S. DOE. NR 97 TC 1 Z9 1 U1 12 U2 12 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0010-8545 EI 1873-3840 J9 COORDIN CHEM REV JI Coord. Chem. Rev. PD MAR 1 PY 2017 VL 334 SI SI BP 67 EP 83 DI 10.1016/j.ccr.2016.07.005 PG 17 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EL5AQ UT WOS:000394634200006 ER PT J AU Kim, YS Srebric, J AF Kim, Yang-Seon Srebric, Jelena TI Impact of occupancy rates on the building electricity consumption in commercial buildings SO ENERGY AND BUILDINGS LA English DT Article DE Occupants' impact; Building energy; Commercial buildings; Field study; Institutional buildings; Electricity use; Consumption; Occupancy rates; Campus buildings ID ENERGY-CONSUMPTION; PERFORMANCE; SIMULATION; BEHAVIOR; SENSORS; REDUCE; MODEL AB Approximately 10%-40% of the energy can be saved, if the occupants' presence/absence is factored into the building operation based on a dozen different case studies conducted in commercial buildings. Two campus buildings, CB1 with 0.3 kW/person and CB2 with 0.2 kW/person, as well as one additional office building, OB1 with 1.0 kW/person, served as data collection sites for occupancy rates and electricity consumption. The analysis results showed that both the total electricity consumption (R-2 = 50%-80%) and plug loads (R-2 = 70%-80%) are significantly correlated with the occupancy rates in the studied buildings. This study also found that the impact of occupants on the building electricity consumption is directly proportional to the building area usage distribution. This finding enabled development of a linear equation to estimate the normalized occupants' impact on the electricity consumption in kW/person. For a third campus building, CB3, used as a demonstration building, the electricity consumption calculated with the previously calibrated linear equation predicted the kW/person to Within 7% of the actual measured 0.53 kW/person. The electricity consumption per occupant represents an appropriate and generalizable measure of the occupants' impacts on the building electricity consumption defined by the building area usage type. (C) 2016 Elsevier B.V. All rights reserved. C1 [Kim, Yang-Seon] Lawrence Berkeley Natl Lab, Whole Bldg Syst Dept, Bldg Technol & Urban Syst Div, 1 Cyclotron Rd, Berkeley, CA USA. [Srebric, Jelena] Univ Maryland, Dept Mech Engn, College Pk, MD 20742 USA. RP Srebric, J (reprint author), 3143 Glenn L,Martin Hall, College Pk, MD 20742 USA. EM jsrebric@umd.edu FU National Science Foundation (NSF), Division of Emerging Frontiers in Research and Innovation (EFRI) [EFRI-1038264/EFRI-1452045] FX This study was sponsored by the EFRI-1038264/EFRI-1452045 awards from the National Science Foundation (NSF), Division of Emerging Frontiers in Research and Innovation (EFRI). NR 26 TC 1 Z9 1 U1 1 U2 1 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7788 EI 1872-6178 J9 ENERG BUILDINGS JI Energy Build. PD MAR 1 PY 2017 VL 138 BP 591 EP 600 DI 10.1016/j.enbuild.2016.12.056 PG 10 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA EK6UL UT WOS:000394061200052 ER PT J AU Burger, J Gochfeld, M Bunn, A Downs, J Jeitner, C Pittfield, T Salisbury, J Kosson, D AF Burger, Joanna Gochfeld, Michael Bunn, Amoret Downs, Janelle Jeitner, Christian Pittfield, Taryn Salisbury, Jennifer Kosson, David TI A Methodology to Evaluate Ecological Resources and Risk Using Two Case Studies at the Department of Energy's Hanford Site SO ENVIRONMENTAL MANAGEMENT LA English DT Article DE Risk evaluation; Ecological resources; Remediation; Risk methodology; Risk rating; Assessment method ID ENVIRONMENTAL-IMPACT ASSESSMENT; LONG-TERM STEWARDSHIP; ECOSYSTEM SERVICES; HUMAN HEALTH; REMEDIATION OPTIONS; CONTAMINATED LANDS; INFORMATION NEEDS; INDICATORS; JUSTICE; BIODIVERSITY AB An assessment of the potential risks to ecological resources from remediation activities or other perturbations should involve a quantitative evaluation of resources on the remediation site and in the surrounding environment. We developed a risk methodology to rapidly evaluate potential impact on ecological resources for the U.S. Department of Energy's Hanford Site in southcentral Washington State. We describe the application of the risk evaluation for two case studies to illustrate its applicability. The ecological assessment involves examining previous sources of information for the site, defining different resource levels from 0 to 5. We also developed a risk rating scale from non-discernable to very high. Field assessment is the critical step to determine resource levels or to determine if current conditions are the same as previously evaluated. We provide a rapid assessment method for current ecological conditions that can be compared to previous site-specific data, or that can be used to assess resource value on other sites where ecological information is not generally available. The method is applicable to other Department of Energy's sites, where its development may involve a range of state regulators, resource trustees, Tribes and other stakeholders. Achieving consistency across Department of Energy's sites for valuation of ecological resources on remediation sites will assure Congress and the public that funds and personnel are being deployed appropriately. C1 [Burger, Joanna; Jeitner, Christian; Pittfield, Taryn] Rutgers State Univ, Div Life Sci, Piscataway, NJ 08854 USA. [Burger, Joanna; Gochfeld, Michael; Jeitner, Christian; Pittfield, Taryn; Salisbury, Jennifer; Kosson, David] Vanderbilt Univ, CRESP, 221 Kirkland Hall, Nashville, TN 37235 USA. [Gochfeld, Michael] Rutgers Robert Wood Johnson Med Sch, Piscataway, NJ 08854 USA. [Bunn, Amoret; Downs, Janelle] Pacific Northwest Natl Lab, Richland, WA 99354 USA. RP Burger, J (reprint author), Rutgers State Univ, Div Life Sci, Piscataway, NJ 08854 USA.; Burger, J (reprint author), Vanderbilt Univ, CRESP, 221 Kirkland Hall, Nashville, TN 37235 USA. EM burger@biology.rutgers.edu FU Consortium for Risk Evaluation through the Department of Energy [DE-FC01-95EW55084]; U.S. Department of Energy Office of River Protection and Richland Operations Office; U.S. Department of Energy [DE-AC05-76RL01830] FX The authors acknowledge other members of CRESP and PNNL for valuable discussions about risk, exposure assessments, and ecological evaluations, including J. Clarke, E. Golovich, K Hand, W. Johnson, K. Brown, and M. Chamness. This research was funded by the Consortium for Risk Evaluation through the Department of Energy (DE-FC01-95EW55084). PNNL's funding was provided by the U.S. Department of Energy Office of River Protection and Richland Operations Office. PNNL is operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC05-76RL01830. NR 79 TC 0 Z9 0 U1 7 U2 7 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0364-152X EI 1432-1009 J9 ENVIRON MANAGE JI Environ. Manage. PD MAR PY 2017 VL 59 IS 3 BP 357 EP 372 DI 10.1007/s00267-016-0798-8 PG 16 WC Environmental Sciences SC Environmental Sciences & Ecology GA EK9PW UT WOS:000394257400001 PM 27904947 ER PT J AU Zhan, YX Mariani, L Barozzi, I Schulz, EG Bluthgen, N Stadler, M Tiana, G Giorgetti, L AF Zhan, Yinxiu Mariani, Luca Barozzi, Iros Schulz, Edda G. Bluethgen, Nils Stadler, Michael Tiana, Guido Giorgetti, Luca TI Reciprocal insulation analysis of Hi-C data shows that TADs represent a functionally but not structurally privileged scale in the hierarchical folding of chromosomes SO GENOME RESEARCH LA English DT Article ID TOPOLOGICAL DOMAINS; DROSOPHILA GENOME; GENE-REGULATION; 3D GENOME; CHROMATIN; ORGANIZATION; PRINCIPLES; CTCF; TRANSCRIPTION; CONFORMATION AB Understanding how regulatory sequences interact in the context of chromosomal architecture is a central challenge in biology. Chromosome conformation capture revealed that mammalian chromosomes possess a rich hierarchy of structural layers, from multi-megabase compartments to sub-megabase topologically associating domains (TADs) and sub-TAD contact domains. TADs appear to act as regulatory microenvironments by constraining and segregating regulatory interactions across discrete chromosomal regions. However, it is unclear whether other (or all) folding layers share similar properties, or rather TADs constitute a privileged folding scale with maximal impact on the organization of regulatory interactions. Here, we present a novel algorithm named CaTCH that identifies hierarchical trees of chromosomal domains in Hi-C maps, stratified through their reciprocal physical insulation, which is a single and biologically relevant parameter. By applying CaTCH to published Hi-C data sets, we show that previously reported folding layers appear at different insulation levels. We demonstrate that although no structurally privileged folding level exists, TADs emerge as a functionally privileged scale defined by maximal boundary enrichment in CTCF and maximal cell-type conservation. By measuring transcriptional output in embryonic stem cells and neural precursor cells, we show that the likelihood that genes in a domain are coregulated during differentiation is also maximized at the scale of TADs. Finally, we observe that regulatory sequences occur at genomic locations corresponding to optimized mutual interactions at the same scale. Our analysis suggests that the architectural functionality of TADs arises from the interplay between their ability to partition interactions and the specific genomic position of regulatory sequences. C1 [Zhan, Yinxiu; Stadler, Michael; Giorgetti, Luca] Friedrich Miescher Inst Biomed Res, CH-4058 Basel, Switzerland. [Zhan, Yinxiu] Univ Basel, CH-4003 Basel, Switzerland. [Mariani, Luca; Schulz, Edda G.] PSL Res Univ, CNRS, Inst Curie, INSERM,UMR3215,U934, F-75248 Paris 05, France. [Barozzi, Iros] Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Bluethgen, Nils] Charite Univ Med Berlin, Inst Pathol, D-10117 Berlin, Germany. [Bluethgen, Nils] Humboldt Univ, Interdisciplinary Res Inst Life Sci, D-10115 Berlin, Germany. [Stadler, Michael] Swiss Inst Bioinformat, CH-4058 Basel, Switzerland. [Tiana, Guido] Univ Milan, Dept Phys, I-20133 Milan, Italy. [Tiana, Guido] Univ Milan, Ctr Complex & Biosyst, I-20133 Milan, Italy. [Tiana, Guido] Ist Nazl Fis Nucl, I-20133 Milan, Italy. [Mariani, Luca] Brigham & Womens Hosp, Dept Med, Div Genet, 75 Francis St, Boston, MA 02115 USA. [Mariani, Luca] Harvard Med Sch, Boston, MA 02115 USA. [Schulz, Edda G.] Max Planck Inst Mol Genet, Otto Warburg Lab, Max Planck Res Grp Regulatory Networks Stem Cells, D-14195 Berlin, Germany. RP Giorgetti, L (reprint author), Friedrich Miescher Inst Biomed Res, CH-4058 Basel, Switzerland. EM luca.giorgetti@fmi.ch FU Novartis Research Foundation; EMBO [ASTF 563-2012]; SyBoSS [62012] FX Research in the Giorgetti lab was supported by the Novartis Research Foundation. Initial analyses for this study were conceived and established in Edith Heard's laboratory, Institut Curie and PSL (Paris), where L.M.'s salary was paid for by an EMBO ASTF 563-2012 fellowship to L.M. and SyBoSS 62012 grant to Edith Heard. We thank Federico Comoglio for assistance on code development and for critically reading the manuscript, Stephane Thiry and Tim Roloff for assistance on RNA-seq library preparation and sequencing, Edith Heard for critically reading the manuscript, NIBR computing resources and Stefan Grzybek for help with cluster and server supports, and Mikael Attia for cell culture. We acknowledge The ENCODE Project Consortium and in particular the Ren and Hardison laboratories for ChIP-Seq data sets in ESC and CH12, and the Myers laboratory for ChIP-seq data sets in fetal liver cells. NR 39 TC 0 Z9 0 U1 3 U2 3 PU COLD SPRING HARBOR LAB PRESS, PUBLICATIONS DEPT PI COLD SPRING HARBOR PA 1 BUNGTOWN RD, COLD SPRING HARBOR, NY 11724 USA SN 1088-9051 EI 1549-5469 J9 GENOME RES JI Genome Res. PD MAR PY 2017 VL 27 IS 3 BP 479 EP 490 DI 10.1101/gr.212803.116 PG 12 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Genetics & Heredity SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Genetics & Heredity GA EN0IR UT WOS:000395694000014 PM 28057745 ER PT J AU Johnson, BB Krein, PT AF Johnson, Brian B. Krein, Philip T. TI An Analytical Time-Domain Expression for the Net Ripple Produced by Parallel Interleaved Converters SO IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS II-EXPRESS BRIEFS LA English DT Article DE DC-DC converters; Fourier analysis; interleaving; inverters; modular arithmetic; parallel converters ID INDUCTORS; SYSTEMS AB We apply modular arithmetic and Fourier series to analyze the superposition of N interleaved triangular waveforms with identical amplitudes and duty ratios. Here, interleaving refers to the condition when a collection of periodic waveforms with identical periods is uniformly phase shifted across one period. The main result is a time-domain expression that provides an exact representation of the summed and interleaved triangular waveforms, where the peak amplitude and parameters of the time-periodic component are all specified in closed form. Analysis is general and can be used to study various applications in multi-converter systems. Thismodel is unique not only in that it reveals a simple and intuitive expression for the net ripple, but its derivation via modular arithmetic and Fourier series is distinct from prior approaches. The analytical framework is experimentally validated with a system of three parallel converters under time-varying operating conditions. C1 [Johnson, Brian B.] Natl Renewable Energy Lab, Power Syst Engn Ctr, Golden, CO 80401 USA. [Krein, Philip T.] Univ Illinois, Dept Elect & Comp Engn, 1406 W Green St, Urbana, IL 61801 USA. RP Johnson, BB (reprint author), Natl Renewable Energy Lab, Power Syst Engn Ctr, Golden, CO 80401 USA. EM brian.johnson@nrel.gov; krein@illinois.edu FU Laboratory Directed Research and Development program at NREL; U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory (NREL); Grainger Center for Electric Machinery and Electromechanics at the University of Illinois; Mid-America Regional Microgrid Education and Training Consortium headquartered at Missouri University of Science and Technology FX The work of B. B. Johnson was supported in part by the Laboratory Directed Research and Development program at NREL and in part by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with National Renewable Energy Laboratory (NREL). The work of P. T. Krein was supported in part by the Grainger Center for Electric Machinery and Electromechanics at the University of Illinois and in part by the Mid-America Regional Microgrid Education and Training Consortium headquartered at Missouri University of Science and Technology. This brief was recommended by Associate Editor X. Ruan. NR 14 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1549-7747 EI 1558-3791 J9 IEEE T CIRCUITS-II JI IEEE Trans. Circuits Syst. II-Express Briefs PD MAR PY 2017 VL 64 IS 3 BP 289 EP 293 DI 10.1109/TCSII.2016.2557620 PG 5 WC Engineering, Electrical & Electronic SC Engineering GA EN6ZQ UT WOS:000396152300013 ER PT J AU Cheng, DZ Rao, J Guo, YF Jiang, CJ Zhou, XB AF Cheng, Dazhao Rao, Jia Guo, Yanfei Jiang, Changjun Zhou, Xiaobo TI Improving Performance of Heterogeneous MapReduce Clusters with Adaptive Task Tuning SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE MapReduce performance improvement; self-adaptive task tuning; heterogeneous clusters; genetic algorithm AB Datacenter-scale clusters are evolving toward heterogeneous hardware architectures due to continuous server replacement. Meanwhile, datacenters are commonly shared by many users for quite different uses. It often exhibits significant performance heterogeneity due to multi-tenant interferences. The deployment of MapReduce on such heterogeneous clusters presents significant challenges in achieving good application performance compared to in-house dedicated clusters. As most MapReduce implementations are originally designed for homogeneous environments, heterogeneity can cause significant performance deterioration in job execution despite existing optimizations on task scheduling and load balancing. In this paper, we observe that the homogeneous configuration of tasks on heterogeneous nodes can be an important source of load imbalance and thus cause poor performance. Tasks should be customized with different configurations to match the capabilities of heterogeneous nodes. To this end, we propose a self-adaptive task tuning approach, Ant, that automatically searches the optimal configurations for individual tasks running on different nodes. In a heterogeneous cluster, Ant first divides nodes into a number of homogeneous subclusters based on their hardware configurations. It then treats each subcluster as a homogeneous cluster and independently applies the self-tuning algorithm to them. Ant finally configures tasks with randomly selected configurations and gradually improves tasks configurations by reproducing the configurations from best performing tasks and discarding poor performing configurations. To accelerate task tuning and avoid trapping in local optimum, Ant uses genetic algorithm during adaptive task configuration. Experimental results on a heterogeneous physical cluster with varying hardware capabilities show that Ant improves the average job completion time by 31, 20, and 14 percent compared to stock Hadoop (Stock), customized Hadoop with industry recommendations (Heuristic), and a profilingbased configuration approach (Starfish), respectively. Furthermore, we extend Ant to virtual MapReduce clusters in a multi-tenant private cloud. Specifically, Ant characterizes a virtual node based on two measured performance statistics: I/O rate and CPU steal time. It uses k-means clustering algorithm to classify virtual nodes into configuration groups based on the measured dynamic interference. Experimental results on virtual clusters with varying interferences show that Ant improves the average job completion time by 20, 15, and 11 percent compared to Stock, Heuristic and Starfish, respectively. C1 [Cheng, Dazhao] Univ North Carolina Charlotte, Dept Comp Sci, Charlotte, NC 28223 USA. [Rao, Jia; Zhou, Xiaobo] Univ Colorado, Dept Comp Sci, Colorado Springs, CO 80918 USA. [Jiang, Changjun] Tongji Univ, Dept Comp Sci & Technol, 4800 Caoan Rd, Shanghai 201804, Peoples R China. [Guo, Yanfei] Argonne Natl Lab, Lemont, IL 60439 USA. RP Cheng, DZ (reprint author), Univ North Carolina Charlotte, Dept Comp Sci, Charlotte, NC 28223 USA. EM dazhao.cheng@uncc.edu; jrao@uccs.edu; yguo@anl.gov; cjjiang@tongji.edu.cn; xzhou@uccs.edu FU U.S. National Science Foundation [CNS-1422119, CNS-1320122, CNS-1217979]; NSF of China [61328203] FX This research was supported in part by U.S. National Science Foundation research grants CNS-1422119, CNS-1320122, CNS-1217979, and NSF of China research grant 61328203. A preliminary version of the paper appeared in [11]. The authors are grateful to the editor and anonymous reviewers for their valuable suggestions for revising the manuscript. Xiaobo Zhou is a corresponding author. NR 25 TC 0 Z9 0 U1 3 U2 3 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD MAR 1 PY 2017 VL 28 IS 3 BP 774 EP 786 DI 10.1109/TPDS.2016.2594765 PG 13 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA EN2ER UT WOS:000395823000013 ER PT J AU Liu, SS Maljovec, D Wang, B Bremer, PT Pascucci, V AF Liu, Shusen Maljovec, Dan Wang, Bei Bremer, Peer-Timo Pascucci, Valerio TI Visualizing High-Dimensional Data: Advances in the Past Decade SO IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS LA English DT Article DE Taxonomy; high-dimensional data; multidimensional data; visualization; data models; computational modeling ID OF-THE-ART; TOPOLOGY-BASED VISUALIZATION; MORSE-SMALE COMPLEXES; MULTIVARIATE DATA; FLOW VISUALIZATION; POINT CLOUDS; INFORMATION VISUALIZATION; CONTINUOUS SCATTERPLOTS; MULTIDIMENSIONAL DATA; PERSISTENT HOMOLOGY AB Massive simulations and arrays of sensing devices, in combination with increasing computing resources, have generated large, complex, high-dimensional datasets used to study phenomena across numerous fields of study. Visualization plays an important role in exploring such datasets. We provide a comprehensive survey of advances in high-dimensional data visualization that focuses on the past decade. We aim at providing guidance for data practitioners to navigate through a modular view of the recent advances, inspiring the creation of new visualizations along the enriched visualization pipeline, and identifying future opportunities for visualization research. C1 [Liu, Shusen; Maljovec, Dan; Wang, Bei; Pascucci, Valerio] Univ Utah, Sci Comp & Imaging Inst, Salt Lake City, UT 84112 USA. [Bremer, Peer-Timo] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Liu, SS (reprint author), Univ Utah, Sci Comp & Imaging Inst, Salt Lake City, UT 84112 USA. EM shusenl@sci.utah.edu; maljovec@sci.utah.edu; beiwang@sci.utah.edu; bremer5@llnl.gov; pascucci@sci.utah.edu FU US DOE by LLNL [DE-AC52-07NA27344., LLNL-CONF-658933]; US National Science Foundation [IIS-1513616, 0904631, DE-EE0004449, DE-NA0002375, DE-SC0007446, DE-SC0010498]; NSG [IIS-1045032]; NSF [EFTACI-0906379]; DOE/NEUP [120341]; DOE/Codesign [P01180734] FX This work was performed in part under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344., LLNL-CONF-658933. This work is also supported in part by US National Science Foundation IIS-1513616, US National Science Foundation 0904631, DE-EE0004449, DE-NA0002375, DE-SC0007446, DE-SC0010498, NSG IIS-1045032, NSF EFTACI-0906379, DOE/NEUP 120341, DOE/Codesign P01180734. NR 268 TC 0 Z9 0 U1 7 U2 7 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1077-2626 EI 1941-0506 J9 IEEE T VIS COMPUT GR JI IEEE Trans. Vis. Comput. Graph. PD MAR PY 2017 VL 23 IS 3 BP 1249 EP 1268 DI 10.1109/TVCG.2016.2640960 PG 20 WC Computer Science, Software Engineering SC Computer Science GA EM8CR UT WOS:000395539300010 ER PT J AU Cortini, R Cheng, XL Smith, JC AF Cortini, Ruggero Cheng, Xiaolin Smith, Jeremy C. TI The tilt-dependent potential of mean force of a pair of DNA oligomers from all-atom molecular dynamics simulations SO JOURNAL OF PHYSICS-CONDENSED MATTER LA English DT Article DE DNA-DNA interactions; all-atom molecular dynamics simulations; Umbrella sampling; Kornyshev-Leikin theory ID DOUBLE HELICES; CONDENSATION; AGGREGATION; ALGORITHM; SYSTEMS; IONS AB Electrostatic interactions between DNA molecules have been extensively studied experimentally and theoretically, but several aspects (e.g. its role in determining the pitch of the cholesteric DNA phase) still remain unclear. Here, we performed large-scale all-atom molecular dynamics simulations in explicit water and 150 mM sodium chloride, to reconstruct the potential of mean force (PMF) of two DNA oligomers 24 base pairs long as a function of their interaxial angle and intermolecular distance. We find that the potential of mean force is dominated by total DNA charge, and not by the helical geometry of its charged groups. The theory of homogeneously charged cylinders fits well all our simulation data, and the fit yields the optimal value of the total compensated charge on DNA to approximate to 65% of its total fixed charge (arising from the phosphorous atoms), close to the value expected from Manning's theory of ion condensation. The PMF calculated from our simulations does not show a significant dependence on the handedness of the angle between the two DNA molecules, or its size is on the order of 1k(B)T. Thermal noise for molecules of the studied length seems to mask the effect of detailed helical charge patterns of DNA. The fact that in monovalent salt the effective interaction between two DNA molecules is independent on the handedness of the tilt may suggest that alternative mechanisms are required to understand the cholesteric phase of DNA. C1 [Cortini, Ruggero] Imperial Coll London, Dept Chem, Fac Nat Sci, South Kensington Campus, London SW7 2AZ, England. [Cortini, Ruggero] Sorbonne Univ, Univ Pierre & Marie Curie, CNRS, Lab Phys Theor Matiere Condensee,UMR 7600, 4 Pl Jussieu, F-75252 Paris 05, France. [Cortini, Ruggero] Barcelona Inst Sci & Technol, CRG, Genome Architecture Gene Regulat Stem Cells & Can, Dr Aiguader 88, Barcelona 08003, Spain. [Cortini, Ruggero] UPF, Barcelona, Spain. [Cheng, Xiaolin; Smith, Jeremy C.] Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37830 USA. [Cheng, Xiaolin; Smith, Jeremy C.] Univ Tennessee, Dept Biochem Cellular & Mol Biol, Knoxville, TN 37996 USA. RP Smith, JC (reprint author), Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37830 USA.; Smith, JC (reprint author), Univ Tennessee, Dept Biochem Cellular & Mol Biol, Knoxville, TN 37996 USA. EM smithjc@ornl.gov FU US Department of Energy, Office of Science, and Office of Basic Energy Research; Office of Science of the US Department of Energy [DE-AC02-05CH11231]; United Kingdom Engineering and Physical Sciences Research Council [EP/H004319/1]; French Institut National du Cancer [INCa 5960]; French Agence Nationale de la Recherche [ANR-13-BSV5-0010-03]; People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme (FP7) under REA [608959]; Spanish Ministry of Economy and Competitiveness, 'Centro de Excelencia Severo Ochoa'; CERCA Programme/Generalitat de Catalunya FX This material is based upon work supported by the US Department of Energy, Office of Science, and Office of Basic Energy Research.; This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.; RC was supported by the United Kingdom Engineering and Physical Sciences Research Council (grant No. EP/H004319/1), the French Institut National du Cancer, Grant No. INCa 5960, by the French Agence Nationale de la Recherche, Grant No. ANR-13-BSV5-0010-03, and the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme (FP7/2007-2013) under REA grant agreement n 608959.; We acknowledge support of the Spanish Ministry of Economy and Competitiveness, 'Centro de Excelencia Severo Ochoa 2013-2017'. We acknowledge the support of the CERCA Programme/Generalitat de Catalunya. NR 50 TC 0 Z9 0 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-8984 EI 1361-648X J9 J PHYS-CONDENS MAT JI J. Phys.-Condes. Matter PD MAR 1 PY 2017 VL 29 IS 8 AR 084002 DI 10.1088/1361-648X/aa4e68 PG 12 WC Physics, Condensed Matter SC Physics GA EK5GO UT WOS:000393955100002 PM 28092632 ER PT J AU Wilson, EL DiGregorio, AJ Riot, VJ Ammons, MS Bruner, WW Carter, D Mao, JP Ramanathan, A Strahan, SE Oman, LD Hoffman, C Garner, RM AF Wilson, Emily L. DiGregorio, A. J. Riot, Vincent J. Ammons, Mark S. Bruner, William W. Carter, Darrell Mao, Jianping Ramanathan, Anand Strahan, Susan E. Oman, Luke D. Hoffman, Christine Garner, Richard M. TI A 4 U laser heterodyne radiometer for methane (CH4) and carbon dioxide (CO2) measurements from an occultation-viewing CubeSat SO MEASUREMENT SCIENCE AND TECHNOLOGY LA English DT Article DE laser heterodyne radiometer; CubeSat; carbon dioxide; methane; water vapor; occultation; greenhouse gases ID ATMOSPHERIC COLUMN; MISSION; SATELLITE; SPACE; SENSITIVITY AB We present a design for a 4 U (20 cm x 20 cm x 10 cm) occultation-viewing laser heterodyne radiometer (LHR) that measures methane (CH4), carbon dioxide (CO2) and water vapor (H2O) in the limb that is designed for deployment on a 6 U CubeSat. The LHR design collects sunlight that has undergone absorption by the trace gas and mixes it with a distributive feedback (DFB) laser centered at 1640 nm that scans across CO2, CH4, and H2O absorption features. Upper troposphere/lower stratosphere measurements of these gases provide key inputs to stratospheric circulation models: measuring stratospheric circulation and its variability is essential for projecting how climate change will affect stratospheric ozone. C1 [Wilson, Emily L.; Oman, Luke D.] NASA, Goddard Space Flight Ctr, 8800 Greenbelt Rd, Greenbelt, MD 20771 USA. [DiGregorio, A. J.; Garner, Richard M.] Sci Syst & Applicat Inc, 10210 Greenbelt Rd 20, Lanham, MD 20706 USA. [Riot, Vincent J.; Ammons, Mark S.; Bruner, William W.; Carter, Darrell] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Mao, Jianping; Ramanathan, Anand] Univ Maryland, Earth Syst Sci Interdisciplinary Ctr, College Pk, MD 20740 USA. [Strahan, Susan E.] Univ Space Res Assoc, 7178 Columbia Gateway Dr, Columbia, MD 21046 USA. [Hoffman, Christine] Univ Calif Merced, 5200 Lake Rd, Merced, CA 95343 USA. RP Wilson, EL (reprint author), NASA, Goddard Space Flight Ctr, 8800 Greenbelt Rd, Greenbelt, MD 20771 USA. EM Emily.L.Wilson@nasa.gov FU NASA God-dard Space Flight Center Internal Research and Development program; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; NASA Science Innovation fund FX Mini-LHR development was supported by the NASA God-dard Space Flight Center Internal Research and Development program and Science Innovation fund. This work was performed in part under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 28 TC 0 Z9 0 U1 6 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0957-0233 EI 1361-6501 J9 MEAS SCI TECHNOL JI Meas. Sci. Technol. PD MAR PY 2017 VL 28 IS 3 AR 035902 DI 10.1088/1361-6501/aa5440 PG 8 WC Engineering, Multidisciplinary; Instruments & Instrumentation SC Engineering; Instruments & Instrumentation GA EK4OT UT WOS:000393907200002 ER PT J AU Li, J Chen, Y Wang, H Zhang, X AF Li, Jin Chen, Y. Wang, H. Zhang, X. TI In Situ Studies on Twin-Thickness-Dependent Distribution of Defect Clusters in Heavy Ion-Irradiated Nanotwinned Ag SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID STACKING-FAULT TETRAHEDRA; RADIATION-DAMAGE; GRAIN-BOUNDARIES; HIGH-STRENGTH; METALS; TOLERANCE; ACCUMULATION; MULTILAYERS; NANOLAYERS; MIGRATION AB Recent studies have shown that twin boundaries are effective defect sinks in heavy ion irradiated nanotwinned (nt) metals. Prior in situ radiation studies on nt Ag at room temperature indicate that the accumulative defect concentration is higher in center areas in the 60-nm-thick twins, and twin boundaries are distorted and self-heal during the absorption of different types of defect clusters. In this follow-up study, we show that the spatial distribution of accumulative defect concentrations in nt metals has a clear dependence on twin thickness, and in certain cases, the trend of spatial distribution is reversed. Potential mechanisms for the counterintuitive findings are discussed. (C) The Minerals, Metals & Materials Society and ASM International 2016 C1 [Li, Jin] Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77843 USA. [Chen, Y.] Los Alamos Natl Lab, MPA CINT, Los Alamos, NM 87545 USA. [Wang, H.] Purdue Univ, Dept Elect & Comp Engn, W Lafayette, IN 47907 USA. [Wang, H.; Zhang, X.] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. RP Zhang, X (reprint author), Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. EM xzhang98@purdue.edu FU NSF-DMR-Metallic Materials and Nanostructures Program [1643915]; U.S. Office of Naval Research [N00014-16-1-2778]; DOE-Office of Nuclear Energy FX We acknowledge the financial support provided by NSF-DMR-Metallic Materials and Nanostructures Program under Grant No. 1643915. HW acknowledges the support from the U.S. Office of Naval Research (N00014-16-1-2778). We also acknowledge the access of microscopes at the Microscopy and Imaging Center at Texas A&M University and the DoE Center for Integrated Nanotechnologies managed by Los Alamos National Laboratory. The IVEM facility at Argonne National Laboratory is supported by DOE-Office of Nuclear Energy. NR 37 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD MAR PY 2017 VL 48A IS 3 BP 1466 EP 1473 DI 10.1007/s11661-016-3895-7 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EK8ZU UT WOS:000394214300045 ER PT J AU Song, SD Xu, W Zheng, JM Luo, LL Engelhard, MH Bowden, ME Liu, B Wang, CM Zhang, JG AF Song, Shidong Xu, Wu Zheng, Jianming Luo, Langli Engelhard, Mark H. Bowden, Mark E. Liu, Bin Wang, Chong-Min Zhang, Ji-Guang TI Complete Decomposition of Li2CO3 in Li-O-2 Batteries Using Ir/B4C as Noncarbon-Based Oxygen Electrode SO NANO LETTERS LA English DT Article DE Li2CO3 decomposition; iridium catalyst; boron carbide; noncarbon oxygen electrode; lithium-oxygen battery ID CARBON; NANOPARTICLES; PERFORMANCE; DISCHARGE; CATALYSTS; CATHODES; METHANOL; IRIDIUM AB Instability of carbon-based oxygen electrodes and incomplete decomposition of Li2CO3 during charge process are critical barriers for rechargeable Li-O-2 batteries. Here we report the complete decomposition of Li2CO3 in Li-O-2 batteries using the ultrafine iridium-decorated boron carbide (Ir/B4C) nanocomposite as a noncarbon based oxygen electrode. The systematic investigation on charging the Li2CO3 preloaded Ir/B4C electrode in an ether-based electrolyte demonstrates that the Ir/B4C electrode can decompose Li2CO3 with an efficiency close to 100% at a voltage below 4.37 V. In contrast, the bare B4C without Ir electrocatalyst can only decompose 4.7% of the preloaded Li2CO3. Theoretical analysis indicates that the high efficiency decomposition of Li2CO3 can be attributed to the synergistic effects of Ir and B4C. Ir has a high affinity for oxygen species, which could lower the energy barrier for electrochemical oxidation of Li2CO3. B4C exhibits much higher chemical and electrochemical stability than carbon-based electrodes and high catalytic activity for Li-O-2 reactions. A Li-O-2 battery using Ir/B4C as the oxygen electrode material shows highly enhanced cycling stability than those using the bare B4C oxygen electrode. Further development of these stable oxygen-electrodes could accelerate practical applications of Li-O-2 batteries. C1 [Song, Shidong; Xu, Wu; Zheng, Jianming; Liu, Bin; Zhang, Ji-Guang] Pacific Northwest Natl Lab, Environm & Mol Sci Lab, Richland, WA 99354 USA. [Song, Shidong] Tianjin Polytech Univ, Sch Environm & Chem Engn, Tianjin 300387, Peoples R China. [Luo, Langli; Engelhard, Mark H.; Bowden, Mark E.; Wang, Chong-Min] Pacific Northwest Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA. RP Xu, W; Zhang, JG (reprint author), Pacific Northwest Natl Lab, Environm & Mol Sci Lab, Richland, WA 99354 USA. EM wu.xu@pnnl.gov; jiguang.zhang@pnnl.gov RI Liu, Bin/J-6942-2012 OI Liu, Bin/0000-0001-8797-3275 FU Office of Vehicle Technologies of the U.S. Department of Energy (DOE) [DEAC02-98CH10886]; Chinese Scholar Council [201409345008]; DOE's Office of Biological and Environmental Research (BER); DOE [DE-AC05-76RLO1830] FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy (DOE) under DEAC02-98CH10886 for the Advanced Battery Materials Research (BMR) program. S.S. acknowledges the Chinese Scholar Council for the financial support (201409345008). The microscopic and spectroscopic characterizations were conducted in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility located at PNNL which is sponsored by the DOE's Office of Biological and Environmental Research (BER). PNNL is operated by Battelle for the DOE under Contract DE-AC05-76RLO1830. NR 34 TC 0 Z9 0 U1 22 U2 22 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1417 EP 1424 DI 10.1021/acs.nanolett.6b04371 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800015 PM 28186765 ER PT J AU Gao, H Xiao, LS Plume, I Xu, GL Ren, Y Zuo, XB Liu, YZ Schulz, C Wiggers, H Amine, K Chen, ZH AF Gao, Han Xiao, Lisong Plueme, Ingo Xu, Gui-Liang Ren, Yang Zuo, Xiaobing Liu, Yuzi Schulz, Christof Wiggers, Hartmut Amine, Khalil Chen, Zonghai TI Parasitic Reactions in Nanosized Silicon Anodes for Lithium-Ion Batteries SO NANO LETTERS LA English DT Article DE Lithium-ion battery; silicon nanoparticles; parasitic reaction; leakage current; interfacial reaction ID SOLID-ELECTROLYTE INTERPHASE; SIZE-DEPENDENT FRACTURE; IN-SITU MEASUREMENTS; FLUOROETHYLENE CARBONATE; HIGH-CAPACITY; ELECTROCHEMICAL LITHIATION; NEGATIVE ELECTRODES; SCALABLE SYNTHESIS; STRUCTURAL-CHANGES; LI AB When designing nano-Si electrodes for lithium ion batteries, the detrimental effect of the c-Li15Si4 phase formed upon full lithiation is often a concern. In this study, Si nanoparticles with controlled particle sizes and morphology were synthesized, and parasitic reactions of the metastable c-Li15Si4 phase with the nonaqueous electrolyte was investigated. The use of smaller Si nanoparticles (similar to 60 nm) and the addition of fluoroethylene carbonate additive played decisive roles in the parasitic reactions such that the c-Li15Si4 phase could disappear at the end of lithiation. This suppression of c-Li15Si4 improved the cycle life of the nano-Si electrodes but with a little loss of specific capacity. In addition, the characteristic c-Li15Si4 peak in the differential capacity (dQ/dV) plots can be used as an early-stage indicator of cell capacity fade during cycling. Our findings can contribute to the design guidelines of Si electrodes and allow us to quantify another factor to the performance of the Si electrodes. C1 [Gao, Han; Xu, Gui-Liang; Amine, Khalil; Chen, Zonghai] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. [Ren, Yang; Zuo, Xiaobing] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Lemont, IL 60439 USA. [Liu, Yuzi] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA. [Xiao, Lisong; Plueme, Ingo; Schulz, Christof; Wiggers, Hartmut] Univ Duisburg Essen, Inst Combust & Gas Dynam React Fluids IVG, D-47057 Duisburg, Germany. [Schulz, Christof; Wiggers, Hartmut] Univ Duisburg Essen, Ctr Nanointegrat Duisburg Essen CENTDE, D-47057 Duisburg, Germany. RP Amine, K; Chen, ZH (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. EM amine@anl.gov; zonghai.chen@anl.gov RI Schulz, Christof/A-5711-2010; XU, GUILIANG/F-3804-2017 OI Schulz, Christof/0000-0002-6879-4826; FU U.S. Department of Energy (DOE) Vehicle Technologies Office; U.S. DOE [DE-AC02-06CH11357]; UDE FX Research at the Argonne National Laboratory was funded by U.S. Department of Energy (DOE) Vehicle Technologies Office. Support from Tien Duong of the U.S. DOE's Office of Vehicle Technologies Program is gratefully acknowledged. Use of the resources of the Advanced Photon Source, a U.S. DOE Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under contract no. DE-AC02-06CH11357. The authors thank Prof. Dr. M. Winterer from University of Duisburg-Essen (UDE) for the access to the SEM and Dr. U. Hagemann from Interdisciplinary Center for Analytics on the Nanoscale (ICAN), UDE for the XPS characterization and the fruitful discussion on the measurement results. FOR2284 is gratefully acknowledged for supporting the production of Si NPs. L.X. acknowledges the financial support of "Programm zur Forderung des exzellenten wissenschaftlichen Nachwuchses" from UDE. H.G. also acknowledges the NSERC Canada Postdoctoral Fellowships Program. NR 43 TC 0 Z9 0 U1 39 U2 39 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1512 EP 1519 DI 10.1021/acs.nanolett.6b04551 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800028 PM 28177638 ER PT J AU Gozar, A Litombe, NE Hoffman, JE Bozovic, I AF Gozar, A. Litombe, N. E. Hoffman, Jennifer E. Bozovic, I. TI Optical Nanoscopy of High T-c Cuprate Nanoconstriction Devices Patterned by Helium Ion Beams SO NANO LETTERS LA English DT Article DE Helium ion scattering and microscopy; nanopatterninb near-field microscopy; dielectric nanotomography; superconducting electronics ID TEMPERATURE INTERFACE SUPERCONDUCTIVITY; ELASTIC LIGHT-SCATTERING; NEAR-FIELD MICROSCOPY; TIP; JUNCTIONS; GRAPHENE; OXIDES; PLANE AB Helium ion beams (HIB) focused to subnanometer scales have emerged as powerful tools for high resolution imaging as well as nanoscale lithography, ion milling, or deposition. Quantifying irradiation effects is an essential step toward reliable device fabrication, but most of the depth profiling information is provided by computer simulations rather than the experiment. Here, we demonstrate the use of atomic force microscopy (AFM) combined with scanning near-field optical microscopy (SNOM) to provide three-dimensional (3D) dielectric characterization of high temperature superconductor devices fabricated by RIB. By imaging the infrared dielectric response obtained from light demodulation at multiple harmonics of the AFM tapping frequency, we find that amorphization caused by the nominally 0.5 nm HIB extends throughout the entire 26.5 nm thickness of the cuprate film and by similar to 500 nm laterally. This unexpectedly widespread damage in morphology and electronic structure can be attributed to a helium depth distribution substantially modified by the internal device interfaces. Our study introduces AFM-SNOM as a quantitative tomographic technique for noninvasive 3D characterization of irradiation damage in a wide variety of nanoscale devices. C1 [Gozar, A.; Bozovic, I.] Yale Univ, Dept Appl Phys, New Haven, CT 06511 USA. [Litombe, N. E.; Hoffman, Jennifer E.] Yale Univ, Energy Sci Inst, West Haven, CT 06516 USA. [Litombe, N. E.; Hoffman, Jennifer E.] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. [Litombe, N. E.; Bozovic, I.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Gozar, A (reprint author), Yale Univ, Dept Appl Phys, New Haven, CT 06511 USA. EM adrian.gozar@yale.edu FU U.S. Department of Energy, Basic Energy Sciences, Materials Sciences, and Engineering Division; Gordon and Betty Moore Foundation's EPiQS Initiative [GBMF4410]; DOE Early Career Research Program [2005410] FX This research was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences, and Engineering Division. X.H. and A.G. are supported by the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant GBMF4410. A.G. also acknowledges support from the DOE Early Career Research Program, Grant No. 2005410. We would like to thank C. Huyn from Carl Zeiss for help in HIB device patterning. NR 38 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1582 EP 1586 DI 10.1021/acs.nanolett.6b04729 PG 5 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800038 PM 28166407 ER PT J AU Li, MD Ding, ZW Meng, QP Zhou, JW Zhu, YM Liu, H Dresselhaus, MS Chen, G AF Li, Mingda Ding, Zhiwei Meng, Qingping Zhou, Jiawei Zhu, Yimei Liu, Hong Dresselhaus, M. S. Chen, Gang TI Nonperturbative Quantum Nature of the Dislocation Phonon Interaction SO NANO LETTERS LA English DT Article DE Dislocations; dislocation-phonon interaction; thermal conductivity; phonon transport; effective field theory; renormalization ID TEMPERATURE THERMAL-CONDUCTIVITY; DEFORMED LITHIUM-FLUORIDE; SCATTERING; SIMULATIONS; CRYSTALS; WAVES AB Despite the long history of dislocation phonon-interaction studies, there are many problems that have not been fully resolved during this development. These include an incompatibility between a perturbative approach and the long-range nature of a dislocation, the relation between static and dynamic scattering, and their capability of dealing with thermal transport phenomena for bulk material only. Here by utilizing a fully quantized dislocation field, which we called a "dislon", a phonon interacting with a dislocation is renormalized as a quasi-phonon, with shifted quasi-phonon energy, and accompanied by a finite quasi phonon lifetime, which are reducible to classical results. A series of outstanding legacy issues including those above can be directly explained within this unified phonon renormalization approach. For instance, a renormalized phonon naturally resolves the decade-long debate between dynamic and static dislocation-phonon scattering approaches, as two limiting cases. In particular, at nanoscale, both the dynamic and static approaches break down, while the present renormalization approach remains valid by capturing the size effect, showing good agreement with lattice dynamics simulations. C1 [Li, Mingda; Ding, Zhiwei; Zhou, Jiawei; Chen, Gang] MIT, Dept Mech Engn, Cambridge, MA 02139 USA. [Meng, Qingping; Zhu, Yimei] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Liu, Hong; Dresselhaus, M. S.] MIT, Dept Phys, Cambridge, MA 02139 USA. [Dresselhaus, M. S.] MIT, Dept Elect Engn & Comp Sci, Cambridge, MA 02139 USA. RP Li, MD; Chen, G (reprint author), MIT, Dept Mech Engn, Cambridge, MA 02139 USA. EM mingda@mit.edu; gchen2@mit.edu RI Chen, Gang/J-1325-2014; OI Chen, Gang/0000-0002-3968-8530; /0000-0002-2612-7750 FU S3TEC, an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES) [DE-SC0001299/DE-FG02-09ER46577]; DARPA MATRIX Program [HR0011-16-2-0041]; DOE-BES, Materials Science and Engineering Division [DE-SC0012704]; DOE [DE-SC0012567] FX M.L. would thank W. Cui, J. Mendoza, S. Huang, and S. Huberman for their helpful discussions. M.L., M.S.D., and G.C. would like to thank support by S3TEC, an Energy Frontier Research Center funded by U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES) under Award No. DE-SC0001299/DE-FG02-09ER46577 (for fundamental research in thermoelectric transport) and DARPA MATRIX Program Contract HR0011-16-2-0041 (for developing and applying the simulation codes). Q.M. and Y.Z. are supported by DOE-BES, Materials Science and Engineering Division under contract No. DE-SC0012704. H.L. is supported in part by funds provided by the DOE cooperative research agreement DE-SC0012567. NR 41 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1587 EP 1594 DI 10.1021/acs.nanolett.6b04756 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800039 PM 28140591 ER PT J AU Liu, Y Lopes, PP Cha, W Harder, R Maser, J Maxey, E Highland, MJ Markovic, NM Hruszkewycz, SO Stephenson, GB You, H Ulvestad, A AF Liu, Y. Lopes, P. P. Cha, W. Harder, R. Maser, J. Maxey, E. Highland, M. J. Markovic, N. M. Hruszkewycz, S. O. Stephenson, G. B. You, H. Ulvestad, A. TI Stability Limits and Defect Dynamics in Ag Nanoparticles Probed by Bragg Coherent Diffractive Imaging SO NANO LETTERS LA English DT Article DE Dissolution; corrosion; defect; nanocrystal; coherent X-ray imaging ID PHASE-RETRIEVAL; STRAIN; RECONSTRUCTION; DISSOLUTION; NANOSCALE; INTERFACE; ELECTRODE; CRYSTAL; CELL AB Dissolution is critical to nanomaterial stability, especially for partially dealloyed nanoparticle catalysts. Unfortunately, highly active catalysts are often not stable in their reactive environments, preventing widespread application. Thus, focusing on the structure stability relationship at the nanoscale is crucial and will likely play an important role in meeting grand challenges. Recent advances in imaging capability have come from electron, X-ray, and other techniques but tend to be limited to specific sample environments and/or two-dimensional images. Here, we report investigations into the defect-stability relationship of silver nanoparticles to voltage-induced electrochemical dissolution imaged in situ in three-dimensional detail by Bragg coherent diffractive imaging. We first determine the average dissolution kinetics by stationary probe rotating disk electrode in combination with inductively coupled plasma mass spectrometry, which allows in situ measurement of Ag+ ion formation. We then observe the dissolution and redeposition processes in single nanocrystals, providing unique insight about the role of surface strain, defects, and their coupling to the dissolution chemistry. The methods developed and the knowledge gained go well beyond a "simple" silver electrochemistry and are applicable to all electrocatalytic reactions where functional links between activity and stability are controlled by structure and defect dynamics. C1 [Liu, Y.; Lopes, P. P.; Cha, W.; Highland, M. J.; Markovic, N. M.; Hruszkewycz, S. O.; Stephenson, G. B.; You, H.; Ulvestad, A.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Cha, W.; Harder, R.; Maser, J.; Maxey, E.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Stephenson, GB; You, H (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM gbs@anl.gov; you@anl.gov RI Lopes, Pietro/E-2724-2013 OI Lopes, Pietro/0000-0003-3211-470X FU U.S. Department of Energy (DOE), Basic Energy Sciences (BES), Materials Sciences and Engineering Division [DE-AC02-06CH11357]; DOE, BES, Scientific User Facility Division [DE-AC02-06CH11357] FX The work at Argonne National Laboratory by Y.L., P.P.L, W.C., MJ.H, N.M.M., S.O.H., G.B.S., and H.Y. was supported by U.S. Department of Energy (DOE), Basic Energy Sciences (BES), Materials Sciences and Engineering Division, under Contract No. DE-AC02-06CH11357. The work by R.H., J.M., and E.M. and the use of the Advanced Photon Source and the Center for Nanoscale Materials operated for the DOE Office of Science by Argonne National Laboratory were supported by DOE, BES, Scientific User Facility Division, under Contract No. DE-AC02-06CH11357. NR 36 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1595 EP 1601 DI 10.1021/acs.nanolett.6b04760 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800040 PM 28186775 ER PT J AU Lu, DP Tao, JH Yan, PF Henderson, WA Li, QY Shao, YY Helm, ML Borodin, O Graff, GL Polzin, B Wang, CM Engelhard, M Zhang, JG De Yoreo, JJ Liu, J Xiao, J AF Lu, Dongping Tao, Jinhui Yan, Pengfei Henderson, Wesley A. Li, Qiuyan Shao, Yuyan Helm, Monte L. Borodin, Oleg Graff, Gordon L. Polzin, Bryant Wang, Chong-Min Engelhard, Mark Zhang, Ji-Guang De Yoreo, James J. Liu, Jun Xiao, Jie TI Formation of Reversible Solid Electrolyte Interface on Graphite Surface from Concentrated Electrolytes SO NANO LETTERS LA English DT Article DE Solid electrolyte interface; concentrated electrolyte; electrochemistry; Li-ion battery; graphite ID LI-ION BATTERIES; IN-SALT ELECTROLYTE; LITHIUM-ION; PROPYLENE CARBONATE; SUPERCONCENTRATED ELECTROLYTES; ELECTROCHEMICAL INTERCALATION; RECHARGEABLE BATTERIES; LIQUID ELECTROLYTES; NEGATIVE ELECTRODES; PERFORMANCE AB Li-ion batteries (LIB) have been successfully commercialized after the identification of ethylene-carbonate (EC)-containing electrolyte that can form a stable solid electrolyte interphase (SEI) on carbon anode surface to passivate further side reactions but still enable the transportation of the Li+ cation. These electrolytes are still utilized, with only minor changes, after three decades. However, the long-term cycling of LIB leads to continuous consumption of electrolyte and growth of SEI layer on the electrode surface, which limits the battery's life and performance. Herein, a new anode protection mechanism is reported in which, upon changing of the cell potential, the electrolyte components at the electrode-electrolyte interface reorganize reversibly to form a transient protective surface layers on the anode. This layer will disappear after the applied potential is removed so that no permanent SEI layer is required to protect the carbon anode. This phenomenon minimizes the need for a permanent SEI layer and prevents its continuous growth and therefore may lead to largely improved performance for LIBs. C1 [Lu, Dongping; Henderson, Wesley A.; Li, Qiuyan; Shao, Yuyan; Graff, Gordon L.; Zhang, Ji-Guang; Liu, Jun; Xiao, Jie] PNNL, Electrochem Mat & Syst Grp, Energy & Environm Directorate, Richland, WA 99352 USA. [Tao, Jinhui; Helm, Monte L.; De Yoreo, James J.] PNNL, Div Phys Sci, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. [Yan, Pengfei; Wang, Chong-Min; Engelhard, Mark] PNNL, EMSL, Richland, WA 99352 USA. [Borodin, Oleg] US Army Res Lab ARL, Sensor & Elect Devices Directorate, Electrochem Branch, Adelphi, MD 20783 USA. [Polzin, Bryant] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Xiao, Jie] Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA. RP Lu, DP; Xiao, J (reprint author), PNNL, Electrochem Mat & Syst Grp, Energy & Environm Directorate, Richland, WA 99352 USA. EM Dongping.lu@pnnl.gov; jiexiao@uark.edu RI Shao, Yuyan/A-9911-2008; yan, pengfei/E-4784-2016 OI Shao, Yuyan/0000-0001-5735-2670; yan, pengfei/0000-0001-6387-7502 FU Energy Efficiency and Renewable Energy (EERE) Office of Vehicle Technologies of the U.S. Department of Energy (DOE) [DEAC02-05CH11231, DEAC02-98CH10886]; DOE [DE-AC05-76RLO1830] FX This work was supported by the Energy Efficiency and Renewable Energy (EERE) Office of Vehicle Technologies of the U.S. Department of Energy (DOE) under contract nos. DEAC02-05CH11231 and DEAC02-98CH10886 for the Advanced Battery Materials Research (BMR) Program. The SEM, XPS, TEM, and STEM-EELS characterization was conducted in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). PNNL is operated by Battelle for the DOE under contract no. DE-AC05-76RLO1830. NR 46 TC 0 Z9 0 U1 33 U2 33 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1602 EP 1609 DI 10.1021/acs.nanolett.6b04766 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800041 PM 28165750 ER PT J AU Kang, M Kim, B Ryu, SH Jung, SW Kim, J Moreschini, L Jozwiak, C Rotenberg, E Bostwick, A Kim, KS AF Kang, Mingu Kim, Beomyoung Ryu, Sae Hee Jung, Sung Won Kim, Jimin Moreschini, Luca Jozwiak, Chris Rotenberg, Eli Bostwick, Aaron Kim, Keun Su TI Universal Mechanism of Band-Gap Engineering in Transition-Metal Dichalcogenides SO NANO LETTERS LA English DT Article DE Band-gap engineering; two-dimensional semiconductors; giant Stark effect; transition-metal dichalcogenides ID ELECTRONIC-STRUCTURE; MOS2; MONOLAYER; FIELD; WSE2 AB van der Waals two-dimensional (2D) semiconductors have emerged as a class of materials with promising device characteristics owing to the intrinsic band gap. For realistic applications, the ideal is to modify the band gap in a controlled manner by a mechanism that can be generally applied to this class of materials. Here, we report the observation of a universally tunable band gap in the family of bulk 2H transition metal dichalcogenides (TMDs) by in situ surface doping of Rb atoms. A series of angle-resolved photoemission spectra unexceptionally shows that the band gap of TMDs at the zone corners is modulated in the range of 0.8-2.0 eV, which covers a wide spectral range from visible to near-infrared, with a tendency from indirect to direct band gap. A key clue to understanding the mechanism of this band-gap engineering is provided by the spectroscopic signature of symmetry breaking and resultant spin-splitting, which can be explained by the formation of 2D electric dipole layers within the surface bilayer of TMDs. Our results establish the surface Stark effect as a universal mechanism of band-gap engineering on the basis of the strong 2D nature of van der Waals semiconductors. C1 [Kang, Mingu; Kim, Beomyoung; Ryu, Sae Hee; Jung, Sung Won; Kim, Jimin; Moreschini, Luca; Kim, Keun Su] Pohang Univ Sci & Technol, Dept Phys, Pohang 37673, South Korea. [Kim, Beomyoung; Moreschini, Luca; Jozwiak, Chris; Rotenberg, Eli; Bostwick, Aaron] EO Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Kang, Mingu] MIT, Dept Phys, Cambridge, MA 02139 USA. RP Kim, KS (reprint author), Pohang Univ Sci & Technol, Dept Phys, Pohang 37673, South Korea. EM keunsukim@postech.edu OI Kang, Min Gu/0000-0001-6991-0481 FU POSTECH Basic Science Research Institute Grant; U.S. Department of Energy, Office of Sciences [DE-AC02-05CH11231] FX This work was supported by the POSTECH Basic Science Research Institute Grant. The Advanced Light Source was supported by the U.S. Department of Energy, Office of Sciences under contract no. DE-AC02-05CH11231. We thank Diamond Light Source for access to beamline I05 (proposal no. SI13946) that contributed to the results presented here. We thank W. J. Shin, Y. Sohn, M. Huh, T. K. Kim, and M. Hoesch for supporting ARPES experiments. NR 34 TC 0 Z9 0 U1 13 U2 13 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1610 EP 1615 DI 10.1021/acs.nanolett.6b04775 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800042 PM 28118710 ER PT J AU Rhodes, D Chenet, DA Janicek, BE Nyby, C Lin, Y Jin, W Edelberg, D Mannebach, E Finney, N Antony, A Schiros, T Klarr, T Mazzoni, A Chin, M Chiu, YC Zheng, W Zhang, QR Ernst, F Dadayp, JI Tong, X Ma, J Lou, R Wan, S Qian, T Ding, H Osgood, RM Paley, DW Lindenberg, AM Huang, PY Pasupathy, AN Dubey, M Hone, J Balicas, L AF Rhodes, D. Chenet, D. A. Janicek, B. E. Nyby, C. Lin, Y. Jin, W. Edelberg, D. Mannebach, E. Finney, N. Antony, A. Schiros, T. Klarr, T. Mazzoni, A. Chin, M. Chiu, Y. -c Zheng, W. Zhang, Q. R. Ernst, F. Dadayp, J. I. Tong, X. Ma, J. Lou, R. Wan, S. Qian, T. Ding, H. Osgood, R. M., Jr. Paley, D. W. Lindenberg, A. M. Huang, P. Y. Pasupathy, A. N. Dubey, M. Hone, J. Balicas, L. TI Engineering the Structural and Electronic Phases of MoTe2 through W Substitution SO NANO LETTERS LA English DT Article DE Transition-metal-dichalcogenides; phase-transformations; Weyl semimetals; electron microscopy; Raman spectroscopy; photoemission spectroscopy ID TRANSITION-METAL DICHALCOGENIDES; FEW-LAYER MOTE2; BAND-GAP; TRANSISTORS; MONOLAYER; SEMIMETAL; TEMPERATURE; INSULATOR; CONTACTS; BULK AB MoTe2 is an exfoliable transition metal dichalcogenide (TMD) that crystallizes in three symmetries: the semi-conducting trigonal-prismatic 2H- or alpha-phase, the semimetallic and monoclinic 1T'- or beta-phase, and the semimetallic orthorhombic gamma-structure. The 2H-phase displays a band gap of similar to 1 eV making it appealing for flexible and transparent optoelectronics. The gamma-phase is predicted to possess unique topological properties that might lead to topologically protected nondissipative transport channels. Recently, it was argued that it is possible to locally induce phase-transformations in TMDs, through chemical doping, local heating or electric-field to achieve ohmic contacts or to induce useful functionalities such as electronic phase-change memory elements. The combination of semiconducting and topological elements based upon the same compound might produce a new generation of high performance, low dissipation optoelectronic elements. Here, we show that it is possible to engineer the phases of MoTe2 through W substitution by unveiling the phase-diagram of the Mo1-xWxTe2 solid solution, which displays a semiconducting to semimetallic transition as a function of x. We find that a small critical W concentration x(c) similar to 8% stabilizes the gamma-phase at room temperature. This suggests that crystals with x close to x(c) might be particularly susceptible to phase transformations induced by an external perturbation, for example, an electric field. Photoemission spectroscopy, indicates that the gamma-phase possesses a Fermi surface akin to that of WTe2. C1 [Rhodes, D.; Chiu, Y. -c; Zheng, W.; Zhang, Q. R.; Balicas, L.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Rhodes, D.; Chiu, Y. -c; Zheng, W.; Zhang, Q. R.] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. [Chenet, D. A.; Hone, J.] Columbia Univ, Dept Mech Engn, New York, NY 10027 USA. [Janicek, B. E.] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. [Nyby, C.] Stanford Univ, Dept Chem, Stanford, CA 94305 USA. [Lin, Y.; Jin, W.; Osgood, R. M., Jr.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Edelberg, D.; Pasupathy, A. N.] Columbia Univ, Dept Phys, New York, NY 10027 USA. [Mannebach, E.; Lindenberg, A. M.] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Schiros, T.] Columbia Univ, Mat Res Sci & Engn Ctr, New York, NY 10027 USA. [Schiros, T.] SUNY Fash Inst Technol, Dept Sci & Math, New York, NY 10001 USA. [Klarr, T.; Mazzoni, A.; Chin, M.; Dubey, M.] US Army Res Lab, Sensors & Elect Devices Directorate, Adelphi, MD 20723 USA. [Ernst, F.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Ernst, F.; Lindenberg, A. M.] SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA. [Dadayp, J. I.; Osgood, R. M., Jr.] Columbia Univ, Dept Elect Engn, New York, NY 10027 USA. [Tong, X.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Ma, J.; Qian, T.; Ding, H.] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Ma, J.; Qian, T.; Ding, H.] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Lou, R.; Wan, S.] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China. [Paley, D. W.] Columbia Univ, Dept Chem, New York, NY 10027 USA. [Paley, D. W.] Columbia Univ, Columbia Nano Initiat, New York, NY 10027 USA. [Lindenberg, A. M.] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA. [Huang, P. Y.] Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61801 USA. RP Balicas, L (reprint author), Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. EM balicas@magnet.fsu.edu FU U.S. Army Research Office MURI [W911NF-11-1-0362]; Molecular and Electronic Nanostructures theme of the Beckman Institute at UIUC; U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; U.S. Department of Energy [DE-FG 02-04-ER-46157]; German National Academy of Sciences Leopoldina [LPDS 2013-13]; DOE-BES, Materials Sciences and Engineering Division [DEACO2-76SF00515]; W. M. Keck Foundation; Gordon and Betty Moore Foundation's EPiQS Initiative [GBMF4545]; AFOSR [FA9550-14-1-0268, FA955011-1-0010]; National Natural Science Foundation of China [11274381, 11474340, 11234014]; Ministry of Science and Technology of China [2015CB921300, 2013CB921700]; Chinese Academy of Sciences [XDB07000000]; NSF [DMR-1610110, NSF-DMR-1157490]; United States Department of Energy Office of Science [DE-SC0012704]; State of Florida; [DE-NA0002135] FX The subsequent order of authorship does not reflect the relative importance among the contributions from the different authors and groups. Their contributions to this work should be considered of equal relevance. L.B. is supported by the U.S. Army Research Office MURI Grant W911NF-11-1-0362. This work was supported in part by the Molecular and Electronic Nanostructures theme of the Beckman Institute at UIUC. Electron microscopy work was performed at the Frederick Seitz Materials Research Laboratory Central Research Facilities, University of Illinois. Single-crystal X-ray diffraction was performed in the Shared Materials Characterization Laboratory at Columbia University. A.M.L. acknowledges support by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. The work of RM.O., J.I.D., WJ, and Y.L. was financially supported by the U.S. Department of Energy under Contract No. DE-FG 02-04-ER-46157. F.E. gratefully acknowledges Grant LPDS 2013-13 from the German National Academy of Sciences Leopoldina. This work was also supported by the DOE-BES, Materials Sciences and Engineering Division under Contract DEACO2-76SF00515 and by the W. M. Keck Foundation and the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant GBMF4545. D.C., N.F., AA., and J.H. acknowledge support from AFOSR grant FA9550-14-1-0268. N.F. acknowledges the Stewardship Science Graduate Fellowship program's support, provided under cooperative agreement number DE-NA0002135. R.L. and S.C.W. were supported by the National Natural Science Foundation of China (No. 11274381). J.Z.M., T.Q, and H.D. were supported by the Ministry of Science and Technology of China (Nos. 2015CB921300, 2013CB921700), the National Natural Science Foundation of China (Nos. 11474340, 11234014), and the Chinese Academy of Sciences (No. XDB07000000). STM work is supported by AFOSR (FA955011-1-0010, DE) and NSF (DMR-1610110, ANP). This research used resources of (XPS at) the Center for 'Functional Nanomaterials, which is a United States Department of Energy Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. The NHMFL is supported by NSF through NSF-DMR-1157490 and the State of Florida. NR 34 TC 0 Z9 0 U1 31 U2 31 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1616 EP 1622 DI 10.1021/acs.nanolett.6b04814 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800043 PM 28145719 ER PT J AU Balan, AD Eshet, H Olshansky, JH Lee, YV Rabani, E Alivisatos, AP AF Balan, Arunima D. Eshet, Hagai Olshansky, Jacob H. Lee, Youjin V. Rabani, Eran Alivisatos, A. Paul TI Effect of Thermal Fluctuations on the Radiative Rate in Core/Shell Quantum Dots SO NANO LETTERS LA English DT Article DE Core/shell quantum dots; temperature-dependent lifetime; exciton dynamics; electronic structure ID SENSITIZED SOLAR-CELLS; LIGHT-EMITTING-DIODES; ELECTRONIC-STRUCTURE; AUGER RECOMBINATION; SEMICONDUCTOR NANOCRYSTALS; TEMPERATURE-DEPENDENCE; CDSE NANOCRYSTALS; EXCITON DYNAMICS; SPECTROSCOPY; EFFICIENCY AB The effect of lattice fluctuations and electronic excitations on the radiative rate is demonstrated in CdSe/CdS core/shell spherical quantum dots (QDs). Using a combination of time-resolved photoluminescence spectroscopy and atomistic simulations, we show that lattice fluctuations can change the radiative rate over the temperature range from 78 to 300 K. We posit that the presence of the core/shell interface plays a significant role in dictating this behavior. We show that the other major factor that underpins the change in radiative rate with temperature is the presence of higher energy states corresponding to electron excitation into the shell. These effects should be present in other core/shell samples and should also affect other excited state rates, such as the rate of Auger recombination or the rate of charge transfer. C1 [Balan, Arunima D.; Olshansky, Jacob H.; Lee, Youjin V.; Rabani, Eran; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Balan, Arunima D.; Olshansky, Jacob H.; Rabani, Eran; Alivisatos, A. Paul] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Balan, Arunima D.; Olshansky, Jacob H.; Alivisatos, A. Paul] Kavil Energy NanoSci Inst, Berkeley, CA 94720 USA. [Eshet, Hagai] Tel Aviv Univ, Sackler Fac Exact Sci, Sch Chem, IL-69978 Tel Aviv, Israel. [Eshet, Hagai; Rabani, Eran] Tel Aviv Univ, Raymond & Beverly Sackler Ctr Computat Mol & Mat, IL-69978 Tel Aviv, Israel. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Rabani, E; Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Rabani, E; Alivisatos, AP (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Kavil Energy NanoSci Inst, Berkeley, CA 94720 USA.; Rabani, E (reprint author), Tel Aviv Univ, Raymond & Beverly Sackler Ctr Computat Mol & Mat, IL-69978 Tel Aviv, Israel.; Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM eran.rabani@berkeley.edu; alivis@berkeley.edu FU Physical Chemistry of Inorganic Nanostructures Program [KC3103]; Office of Basic Energy Sciences of the United States Department of Energy [DE-AC02-05CH11231]; Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [DGE 1106400] FX This work is supported by the Physical Chemistry of Inorganic Nanostructures Program, KC3103, Office of Basic Energy Sciences of the United States Department of Energy under Contract DE-AC02-05CH11231 and by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract No. DE-AC02-05CH11231. A.D.B. and J.H.O acknowledge the National Science Foundation Graduate Research Fellowship under Grant DGE 1106400. A.D.B. acknowledges a Berkeley Graduate Fellowship. The authors acknowledge Dr. Son Nguyen and Dr. Jianbo Gao for assistance with the optical cryostat and Dr. Noah Bronstein for helpful discussions. NR 49 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1629 EP 1636 DI 10.1021/acs.nanolett.6b04816 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800045 PM 28183177 ER PT J AU Zou, Q Wu, ZM Fu, MM Zhang, CM Rajput, S Wu, YP Li, L Parker, DS Kang, J Sefat, AS Gai, Z AF Zou, Qiang Wu, Zhiming Fu, Mingming Zhang, Chunmiao Rajput, S. Wu, Yaping Li, Li Parker, D. S. Kang, Junyong Sefat, A. S. Gai, Zheng TI Effect of Surface Morphology and Magnetic Impurities on the Electronic Structure in Cobalt-Doped BaFe2As2 Superconductors SO NANO LETTERS LA English DT Article DE Iron-based superconductor; inhomogeneity; magnetic impurity; STM/S; local barrier height ID SCANNING TUNNELING SPECTROSCOPY; IRON-BASED SUPERCONDUCTORS AB Combined scanning tunneling microscopy, spectroscopy, and local barrier height (LBH) studies show that low-temperature-cleaved optimally doped Ba-(Fe1-xCox)(2)As-2 crystals with x = 0.06, with T-c = 22 K, have complicated morphologies. Although the cleavage surface and hence the morphologies are variable, the superconducting gap maps show the same gap widths and nanometer size inhomogeneities irrelevant to the morphology. Based on the spectroscopy and LBH maps, the bright patches and dark stripes in the morphologies are identified as Ba- and As dominated surface terminations, respectively. Magnetic impurities, possibly due to Co or Fe atoms, are believed to create local in-gap state and, in addition, suppress the superconducting coherence peaks. This study will clarify the confusion on the cleavage surface terminations of the Fe-based superconductors and its relation with the electronic structures. C1 [Zou, Qiang; Wu, Zhiming; Rajput, S.; Gai, Zheng] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Wu, Zhiming; Fu, Mingming; Zhang, Chunmiao; Wu, Yaping; Kang, Junyong] Xiamen Univ, Collaborat Innovat Ctr Optoelect Semicondc& Effic, Fujian Prov Key Lab Semicond & Applicat, Dept Phys, Xiamen 361005, Fujian, Peoples R China. [Rajput, S.; Li, Li; Parker, D. S.; Sefat, A. S.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Gai, Z (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM gaiz@ornl.gov FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES); Center for Nanophase Materials Sciences, and Materials Science and Engineering Division (MSD); National Key Research and Development Program of China [2016YFB0400801]; National Natural Science Foundations of China [61227009] FX The research is equally supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), the Center for Nanophase Materials Sciences, and Materials Science and Engineering Division (MSD). STM/S experiments were conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Z.W. team's work was supported by the National Key Research and Development Program of China (No. 2016YFB0400801) and the National Natural Science Foundations of China (No. 61227009). NR 29 TC 0 Z9 0 U1 7 U2 7 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1642 EP 1647 DI 10.1021/acs.nanolett.6b04825 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800047 PM 28140593 ER PT J AU Herklotz, A Guo, EJ Wong, AT Meyer, TL Dai, S Ward, TZ Lee, HN Fitzsimmons, MR AF Herklotz, Andreas Guo, Er-Jia Wong, Anthony T. Meyer, Tricia L. Dai, Sheng Ward, T. Zac Lee, Ho Nyung Fitzsimmons, Michael R. TI Reversible Control of Interfacial Magnetism through Ionic-Liquid Assisted Polarization Switching SO NANO LETTERS LA English DT Article DE Magnetoelectric coupling; polarized neutron reflectometry; ionic liquid gating ferroelectric field effect; strongly correlated oxide ID OXIDE HETEROSTRUCTURES; FIELD; TRANSITION; ELECTRORESISTANCE; SURFACE; FILMS AB The ability to control magnetism of materials via electric field enables a myriad of technological innovations in information storage, sensing, and computing. We use ionic liquid-assisted ferroelectric switching to demonstrate reversible modulation of interfacial magnetism in a multiferroic hetero-structure composed of ferromagnetic (FM) La0.8Sr0.2MnO3 and ferroelectric (FE) PbZr0.2Ti0.8O3. It is shown that ionic liquids can be used to persistently and reversibly switch a large area of a FE film. This is a prerequisite for polarized neutron reflectometry (PNR) studies that are conducted to directly probe magneto electric coupling of the FE polarization to the interfacial magnetization. C1 [Herklotz, Andreas; Wong, Anthony T.; Meyer, Tricia L.; Ward, T. Zac; Lee, Ho Nyung] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Guo, Er-Jia; Fitzsimmons, Michael R.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Lee, HN (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.; Fitzsimmons, MR (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. EM hnlee@ornl.gov; fitzsimmonsm@ornl.gov OI Ward, Thomas/0000-0002-1027-9186; , Sheng/0000-0002-8046-3931 FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Materials Sciences and Engineering Division; Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL); Scientific User Facilities Division, BES, U.S. DOE FX This work was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Materials Sciences and Engineering Division (synthesis and ferroelectric and magnetic characterization) and by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC, for the U.S. Department of Energy (ionic gating and PNR). The use of PNR and piezoresponse force microscopy were performed as user projects at the Spallation Neutron Source and the Center for Nanophase Materials Sciences, respectively, which are sponsored at ORNL by the Scientific User Facilities Division, BES, U.S. DOE. NR 33 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1665 EP 1669 DI 10.1021/acs.nanolett.6b04949 PG 5 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800051 PM 28146633 ER PT J AU Xiang, K Xing, WT Ravnsbaek, DB Hong, L Tang, M Li, Z Wiaderek, KM Borkiewicz, OJ Chapman, KW Chupas, PJ Chiang, YM AF Xiang, Kai Xing, Wenting Ravnsbaek, Dorthe B. Hong, Liang Tang, Ming Li, Zheng Wiaderek, Kamila M. Borkiewicz, Olaf J. Chapman, Karena W. Chupas, Peter J. Chiang, Yet-Ming TI Accommodating High Transformation Strains in Battery Electrodes via the Formation of Nanoscale Intermediate Phases: Operando Investigation of Olivine NaFePO4 SO NANO LETTERS LA English DT Article DE Phase transformations; operando; batteries; olivines; sodium iron phosphate; pair-distribution function ID LITHIUM-ION BATTERIES; X-RAY-DIFFRACTION; ELECTROCHEMICAL SHOCK; MISCIBILITY GAP; HIGH-RESOLUTION; SOLID-SOLUTION; SILICON; LIFEPO4; CATHODES; DIAGRAM AB Virtually all intercalation compounds exhibit significant changes in unit cell volume as the working ion concentration varies. NaxFePO4 (0 < x < 1, NFP) olivine, of interest as a cathode for sodium-ion batteries, is a model for topotactic, high-strain systems as it exhibits one of the largest discontinuous volume changes (similar to 17% by volume) during its first-order transition between two otherwise isostructural phases. Using synchrotron radiation powder X-ray diffraction (PXD) and pair distribution function (PDF) analysis, we discover a new strain-accommodation mechanism wherein a third, amorphous phase forms to buffer the large lattice mismatch between primary phases. The amorphous phase has short-range order over similar to 1nm domains that is characterized by a and b parameters matching one crystalline end-member phase and a c parameter matching the other, but is not detectable by powder diffraction alone. We suggest that this strain-accommodation mechanism may generally apply to systems with large transformation strains. C1 [Xiang, Kai; Xing, Wenting; Ravnsbaek, Dorthe B.; Li, Zheng; Chiang, Yet-Ming] MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Ravnsbaek, Dorthe B.] Univ Southern Denmark, Dept Phys Chem & Pharmaci, Campusvej 55, DK-5320 Odense M, Denmark. [Hong, Liang; Tang, Ming] Rice Univ, Dept Mat Sci & Nanoengn, 6100 Main St, Houston, TX 77005 USA. [Wiaderek, Kamila M.; Borkiewicz, Olaf J.; Chapman, Karena W.; Chupas, Peter J.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Chiang, YM (reprint author), MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM ychiang@mit.edu RI Xing, Wenting/E-1596-2017 OI Xing, Wenting/0000-0002-4140-690X FU DOE [DE-SC0002626]; DOE BES Physical Behavior of Materials Program [DE-SC0014435]; U.S. DOE [DE-AC02-06CH11357] FX This work was supported by DOE project no. DE-SC0002626. M.T. acknowledges support from the DOE BES Physical Behavior of Materials Program under grant no. DE-SC0014435. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory was supported by the U.S. DOE under contract no. DE-AC02-06CH11357. We thank Paul Gionet of A123 Systems LLC, Waltham, Massachusetts for providing the starting lithium iron phosphate powder used in this work and an anonymous reviewer for useful comments. NR 42 TC 0 Z9 0 U1 20 U2 20 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1696 EP 1702 DI 10.1021/acs.nanolett.6b04971 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800055 PM 28221809 ER PT J AU Kang, JH Wang, S Shi, ZW Zhao, WY Yablonovitch, E Wang, F AF Kang, Ji-Hun Wang, Sheng Shi, Zhiwen Zhao, Wenyu Yablonovitch, Eli Wang, Feng TI Goos-Hanchen Shift and Even-Odd Peak Oscillations in Edge-Reflections of Surface Polaritons in Atomically Thin Crystals SO NANO LETTERS LA English DT Article DE Graphene; Near-field infrared microscopy; Surface polariton; van der Waals materials; Goos-Hanchen shift; Plasmonics ID HEXAGONAL BORON-NITRIDE; PLASMON POLARITONS; PHONON POLARITONS; GRAPHENE; METAMATERIALS AB Two-dimensional surface polaritons (2DSPs), such as graphene plasmons, exhibit various unusual properties, including electrical tunability and strong spatial confinement with high Q-factor, which can enable tunable photonic devices for deep subwavelength light manipulations. Reflection of plasmons at the graphene's edge plays a critical role in the manipulation of 2DSP and enables their direct visualization in near-field infrared microscopy. However, a quantitative understanding of the edge-reflections, including reflection phases and diffraction effects, has remained elusive. Here, we show theoretically and experimentally that edge-reflection of 2DSP exhibits unusual behaviors due to the presence of the evanescent waves, including an anomalous Goos-Hanchen phase shift as in total internal reflections and an unexpected even odd peak amplitude oscillation from the wave diffraction at the edge. Our theory is not only valid for plasmons in graphene but also for other 2D polaritons, such as phonon polaritons in ultrathin boron nitride flakes and exciton polariton in two-dimensional semiconductors. C1 [Kang, Ji-Hun; Wang, Sheng; Zhao, Wenyu; Wang, Feng] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Wang, Sheng; Yablonovitch, Eli; Wang, Feng] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Shi, Zhiwen] Shanghai Jiao Tong Univ, Dept Phys & Astron, Key Lab Artificial Struct & Quantum Control, Minist Educ, Shanghai 200240, Peoples R China. [Shi, Zhiwen] Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Zhao, Wenyu] Harbin Inst Technol, Dept Phys, Harbin 150001, Peoples R China. [Yablonovitch, Eli] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Yablonovitch, Eli; Wang, Feng] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Yablonovitch, Eli; Wang, Feng] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Wang, F (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Wang, F (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Shi, ZW (reprint author), Shanghai Jiao Tong Univ, Dept Phys & Astron, Key Lab Artificial Struct & Quantum Control, Minist Educ, Shanghai 200240, Peoples R China.; Shi, ZW (reprint author), Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China.; Wang, F (reprint author), Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA.; Wang, F (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM zwshi@sjtu.edu.cn; fengwang76@berkeley.edu FU Office of Basic Energy Science, Department of Energy [DE-AC02-05CH11231]; Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [NRF-2013R1A1A2011757]; Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning; National Natural Science Foundation of China [11574204] FX We thank Long Ju and Hanyu Zhu for their help on sample preparation and device fabrication. This work was mainly supported by Office of Basic Energy Science, Department of Energy under contract No. DE-AC02-05CH11231 (Subwavelength Metamaterial program). J.K. was supported in part by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2013R1A1A2011757). Z.S. is supported by the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning and the National Natural Science Foundation of China under Grant 11574204. NR 22 TC 0 Z9 0 U1 9 U2 9 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1768 EP 1774 DI 10.1021/acs.nanolett.6b05077 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800065 PM 28165748 ER PT J AU Zang, HD Li, HB Makarov, NS Velizhanin, KA Wu, KF Park, YS Klimov, VI AF Zang, Huidong Li, Hongbo Makarov, Nikolay S. Velizhanin, Kirill A. Wu, Kaifeng Park, Young-Shin Klimov, Victor I. TI Thick-Shell CuInS2/ZnS Quantum Dots with Suppressed "Blinking" and Narrow Single-Particle Emission Line Widths SO NANO LETTERS LA English DT Article DE Core/shell quantum dot; copper indium sulfide; photoluminescence line width; single-dot spectroscopy; suppressed blinking ID LUMINESCENT SOLAR CONCENTRATORS; LIGHT-EMITTING-DIODES; CORE/SHELL NANOCRYSTALS; SEMICONDUCTOR NANOCRYSTALS; FLUORESCENCE INTERMITTENCY; COLLOIDAL NANOCRYSTALS; FACILE SYNTHESIS; PHOTON EMISSION; CELLS; RECOMBINATION AB Quantum dots (QDs) of ternary I-II-VI2 com-pounds such as CuInS2 and CuInSe2 have been actively investigated as heavy-metal-free alternatives to cadmium- and lead-containing semiconductor nanomaterials. One serious limitation of these nanostructures, however, is a large photoluminescence (PL) line width (typically >300 meV), the origin of which is still not fully understood. It remains even unclear whether the observed broadening results from considerable sample heterogeneities (due, e.g., to size polydispersity) or is an unavoidable intrinsic property of individual QDs. Here, we answer this question by conducting single particle measurements on a new type of CuInS2 (CIS) QDs with an especially thick ZnS shell. These QDs show a greatly enhanced photostability compared to core-only or thin-shell samples and, importantly, exhibit a strongly suppressed PL blinking at the single-dot level. Spectrally resolved measurements reveal that the single-dot, room-temperature PL line width is much narrower (down to,similar to 60 meV) than that of the ensemble samples. To explain this distinction, we invoke a model wherein PL from CIS QDs arises from radiative recombination of a delocalized band-edge electron and a localised hole residing on a Cu-related defect and also account for the effects of electron hole Coulomb coupling. We show that random positioning of the emitting center in the QD can lead to more than 300 meV variation in the PL energy, which represents at least one of the reasons for large PL broadening of the ensemble samples. These results suggest that in addition to narrowing size dispersion, future efforts on tightening the emission spectra of these QDs might also attempt decreasing the "positional" heterogeneity of the emitting centers. C1 [Zang, Huidong; Li, Hongbo; Makarov, Nikolay S.; Wu, Kaifeng; Park, Young-Shin; Klimov, Victor I.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. [Velizhanin, Kirill A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Park, Young-Shin] Univ New Mexico, Ctr High Technol Mat, Albuquerque, NM 87131 USA. RP Klimov, VI (reprint author), Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. EM klimov@lanl.gov RI Velizhanin, Kirill/C-4835-2008 FU Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center - the U.S. Department of Energy, Office of Science, Basic Energy Sciences; Chemical Sciences, Biosciences and Geosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy FX The work on the synthesis of CuInS2/ZnS quantum dots was supported by the Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. Single-dot spectroscopic studies were supported by the Chemical Sciences, Biosciences and Geosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy. NR 57 TC 0 Z9 0 U1 18 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1787 EP 1795 DI 10.1021/acs.nanolett6b05118 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800068 PM 28169547 ER PT J AU Berweger, S MacDonald, GA Yang, MJ Coakley, KJ Berry, JJ Zhu, K DelRio, FW Wallis, TM Kabos, P AF Berweger, Samuel MacDonald, Gordon A. Yang, Mengjin Coakley, Kevin J. Berry, Joseph J. Zhu, Kai DelRio, Frank W. Wallis, Thomas M. Kabos, Pavel TI Electronic and Morphological Inhomogeneities in Pristine and Deteriorated Perovskite Photovoltaic Films SO NANO LETTERS LA English DT Article DE perovskite; photovoltaic; microwave; near-field; atomic force microscope ID HYBRID HALIDE PEROVSKITE; SOLAR-CELLS; CH3NH3PBI3 PEROVSKITE; GRAIN-BOUNDARIES; THIN-FILMS; HIGH-PERFORMANCE; ION MIGRATION; EFFICIENCY; DEGRADATION; MICROSCOPY AB We perform scanning microwave microscopy (SMM) to study the spatially varying electronic properties and related morphology of pristine and degraded methylammonium lead-halide (MAPI) perovskite films fabricated under different ambient humidity. We find that higher processing humidity leads to the emergence of increased conductivity at the grain boundaries but also correlates with the appearance of resistive grains that contain PbI2. Deteriorated films show larger and increasingly insulating grain boundaries as well as spatially localized regions of reduced conductivity within grains. These results suggest that while humidity during film fabrication primarily benefits device properties due to the passivation of traps at the grain boundaries and self-doping, it also results in the emergence of PbI2-containing grains. We further establish that MAPI film deterioration under ambient conditions proceeds via the spatially localized breakdown of film conductivity, both at grain boundaries and within grains, due to local variations in susceptibility to deterioration. These results confirm that PM, has both beneficial and adverse effects on device performance and provide new means for device optimization by revealing spatial variations in sample conductivity as well as morphological differences in resistance to sample deterioration. C1 [Berweger, Samuel; MacDonald, Gordon A.; Coakley, Kevin J.; DelRio, Frank W.; Wallis, Thomas M.; Kabos, Pavel] NIST, Boulder, CO 80305 USA. [Yang, Mengjin; Berry, Joseph J.; Zhu, Kai] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Berweger, S (reprint author), NIST, Boulder, CO 80305 USA. EM samueLberweger@nist.gov NR 44 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1796 EP 1801 DI 10.1021/acs.nanolett.6b05119 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800069 PM 28151679 ER PT J AU Tian, ZQ Mahurin, SM Dai, S Jiang, DE AF Tian, Ziqi Mahurin, Shannon M. Dai, Sheng Jiang, De-en TI Ion-Gated Gas Separation through Porous Graphene SO NANO LETTERS LA English DT Article ID COVALENT ORGANIC FRAMEWORKS; CARBON-DIOXIDE CAPTURE; SINGLE-LAYER GRAPHENE; NANOPOROUS GRAPHENE; MOLECULAR-DYNAMICS; WATER DESALINATION; LIQUID-MEMBRANES; OXIDE MEMBRANES; TRANSPORT; PERMEATION AB Porous graphene holds great promise as a one atom-thin, high-permeance membrane for gas separation, but to precisely control the pore size down to 3-5 angstrom proves challenging. Here we propose an ion-gated graphene membrane comprising a monolayer of ionic liquid-coated porous graphene to dynamically modulate the pore size to achieve selective gas separation. This approach enables the otherwise nonselective large pores on the order of 1 nm in size to be selective for gases whose diameters range from 3 to 4 angstrom. We show from molecular dynamics simulations that CO2, N-2 and CH4 all can permeate through a 6 angstrom nanopore in graphene without any selectivity. But when a monolayer of [emim] [BF4] ionic liquid (IL) is deposited on the porous graphene, CO2 has much higher permeance than the other two gases. We find that the anion dynamically modulates the pore size by hovering above the pore and provides affinity for CO2, while the larger cation (which cannot go through the pore) holds the anion in place via electrostatic attraction. This composite membrane is especially promising for CO2/CH4 separation, yielding a CO2/CH4 selectivity of about 42 and CO2, permeance of similar to 10(5) GPU (gas permeation unit). We further demonstrate that selectivity and permeance can be tuned by the anion size, pore size, and IL thickness. The present work points toward a promising direction of using the atom-thin ionic liquid/porous graphene hybrid membrane for high-permeance, selective gas separation that allows a greater flexibility in substrate pore size control. C1 [Tian, Ziqi; Jiang, De-en] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA. [Mahurin, Shannon M.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Jiang, DE (reprint author), Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA.; Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.; Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. EM dais@ornl.gov; djiang@ucr.edu OI , Sheng/0000-0002-8046-3931 FU Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 49 TC 0 Z9 0 U1 30 U2 30 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1802 EP 1807 DI 10.1012/acsnanolett.6b05121 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800070 PM 28231000 ER PT J AU Agarwal, D Aspetti, CO Cargnello, M Ren, ML Yoo, J Murray, CB Agarwal, R AF Agarwal, Daksh Aspetti, Carlos O. Cargnello, Matteo Ren, MingLiang Yoo, Jinkyoung Murray, Christopher B. Agarwal, Ritesh TI Engineering Localized Surface Plasmon Interactions in Gold by Silicon Nanowire for Enhanced Heating and Photocatalysis SO NANO LETTERS LA English DT Article DE Localized surface plasmons; thermoplasmonics; metallo-dielectric cavity; silicon; cavity heating Raman spectroscopy; nanowire; photoreforming ID FANO RESONANCE; PHOTOLUMINESCENCE; SPECTROSCOPY; SCATTERING AB The field of plasmonics has attracted considerable attention in recent years because of potential applications in various fields such as nanophotonics, photo-voltaics, energy conversion, catalysis, and therapeutics. It is becoming increasing clear that intrinsic high losses associated with plasmons can be utilized to create new device concepts to harvest the generated heat. It is therefore important to design cavities, which can harvest optical excitations efficiently to generate heat. We report a highly engineered nanowire cavity, which utilizes a high dielectric silicon core with a thin plasmonic film (Au) to create an effective metallic cavity to strongly confine light, which when coupled with localized surface plasmons in the nanoparticles of the thin metal film produces exceptionally high temperatures upon laser irradiation. Raman spectroscopy of the silicon core enables precise measurements of the cavity temperature, which can reach values as high as 1000 K. The same Si-Au cavity with enhanced plasmonic activity when coupled with TiO2 nanorods increases the hydrogen production rate by similar to 40% compared to similar Au-TiO2 system without Si core, in ethanol photoreforming reactions. These highly engineered thermoplasmonic devices, which integrate three different cavity concepts (high refractive index core, metallodielectric cavity, and localized surface plasmons) along with the ease of fabrication demonstrate a possible pathway for designing optimized plasmonic devices with applications in energy conversion and catalysis. C1 [Agarwal, Daksh; Aspetti, Carlos O.; Ren, MingLiang; Murray, Christopher B.; Agarwal, Ritesh] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Cargnello, Matteo; Murray, Christopher B.] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA. [Yoo, Jinkyoung] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Cargnello, Matteo] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA. RP Agarwal, R (reprint author), Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. EM riteshag@seas.upenn.edu OI Cargnello, Matteo/0000-0002-7344-9031 FU University Research Foundation at Penn; CINT, a United States Department of Energy, Office of Basic Energy Sciences User Facility at Los Alamos National Laboratory [DE-AC52-06NA25396]; Sandia National Laboratories [DE-AC04-94AL85000] FX We thank the University Research Foundation at Penn for their support. This work was performed in part at CINT, a United States Department of Energy, Office of Basic Energy Sciences User Facility at Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DE-AC04-94AL85000). NR 34 TC 0 Z9 0 U1 24 U2 24 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1839 EP 1845 DI 10.1021/acs.nanolett.6b05147 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800076 PM 28166635 ER PT J AU Shi, Y Zhou, XY Zhang, J Bruck, AM Bond, AC Marschilok, AC Takeuchi, KJ Takeuchi, ES Yu, GH AF Shi, Ye Zhou, Xingyi Zhang, Jun Bruck, Andrea M. Bond, Andrew C. Marschilok, Amy C. Takeuchi, Kenneth J. Takeuchi, Esther S. Yu, Guihua TI Nanostructured Conductive Polymer Gels as a General Framework Material To Improve Electrochemical Performance of Cathode Materials in Li-Ion Batteries SO NANO LETTERS LA English DT Article DE Lithium ion battery; conductive polymer; gel framework; lithium iron phosphate; energy storage; electrochemistry ID ENERGY-STORAGE; LIFEPO4 CATHODE; GRAPHENE OXIDE; ELECTRODES; HYDROGELS; NANOPARTICLES; TRANSPORT; DISCHARGE; ANODES; BINDER AB Controlling architecture of electrode composites is of particular importance to optimize both electronic and ionic conduction within the entire electrode and improve the dispersion of active particles, thus achieving the best energy delivery from a battery. Electrodes based on conventional binder systems that consist of carbon additives and nonconductive binder polymers suffer from aggregation of particles and poor physical connections, leading to decreased effective electronic and ionic conductivities. Here we developed a three-dimensional (3D) nanostructured hybrid inorganic-gel framework electrode by in situ polymerization of conductive polymer gel onto commercial lithium iron phosphate particles. This framework electrode exhibits greatly improved rate and cyclic performance because the highly conductive and hierarchically porous network of the hybrid gel framework promotes both electronic and ionic transport. In addition, both inorganic and organic components are uniformly distributed within the electrode because the polymer coating prevents active particles from aggregation, enabling full access to each particle. The robust framework further provides mechanical strength to support active electrode materials and improves the long-term electrochemical stability. The multifunctional conductive gel framework can be generalized for other high-capacity inorganic electrode materials to enable high-performance lithium ion batteries. C1 [Shi, Ye; Zhou, Xingyi; Zhang, Jun; Bond, Andrew C.; Yu, Guihua] Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. [Shi, Ye; Zhou, Xingyi; Zhang, Jun; Bond, Andrew C.; Yu, Guihua] Univ Texas Austin, Dept Mech Engn, Austin, TX 78712 USA. [Bruck, Andrea M.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Mat Sci & Chem Engn, Stony Brook, NY 11794 USA. [Takeuchi, Esther S.] Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA. RP Yu, GH (reprint author), Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA.; Yu, GH (reprint author), Univ Texas Austin, Dept Mech Engn, Austin, TX 78712 USA.; Takeuchi, ES (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.; Takeuchi, ES (reprint author), SUNY Stony Brook, Dept Mat Sci & Chem Engn, Stony Brook, NY 11794 USA.; Takeuchi, ES (reprint author), Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA. EM esther.takeuchi@stonybrook.edu; ghyu@austin.utexas.edu FU U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012673]; National Science Foundation [1109408] FX The authors acknowledge the Center for Mesoscale Transport Properties, an Energy Frontier Research Center from the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award DE-SC0012673 for financial support on electrode synthesis, electrochemistry, and cross-sectional analysis. They acknowledge Dr. Jarvis at Texas Material Institute for her assistance in TEM test. They also acknowledge the Transmission Electron Microscopy Facility in the Central Microscopy Imaging Center (C-MIC) at Stony Brook University, Stony Brook, New York for their contribution towards the TEM preparation and data collection. A.M.B. acknowledges support from the National Science Foundation Graduate Research Fellowship Program under Grant 1109408. NR 39 TC 0 Z9 0 U1 40 U2 40 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 1906 EP 1914 DI 10.1021/acs.nanolett.6b05227 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800085 PM 28191854 ER PT J AU Srivastava, V Liu, WY Janke, EM Kamysbayev, V Filatov, AS Sun, CJ Lee, B Rajh, T Schaller, RD Talapin, DV AF Srivastava, Vishwas Liu, Wenyong Janke, Eric M. Kamysbayev, Vladislav Filatov, Alexander S. Sun, Cheng-Jun Lee, Byeongdu Rajh, Tijana Schaller, Richard D. Talapin, Dmitri V. TI Understanding and Curing Structural Defects in Colloidal GaAs Nanocrystals SO NANO LETTERS LA English DT Article DE Gallium arsenide; colloidal nanocrystals; excitonic transitions; lattice disorder; Raman spectroscopy; EXAFS; transient absorption; molten salt ID ELECTRON-PARAMAGNETIC-RESONANCE; ULTRAFAST CARRIER DYNAMICS; MOLECULAR-BEAM EPITAXY; SIZE-TUNABLE SYNTHESIS; III-V-SEMICONDUCTORS; QUANTUM DOTS; GALLIUM-ARSENIDE; INSB NANOCRYSTALS; CRYSTALLITES; GROWTH AB GaAs is one of the most important semiconductors. However, colloidal GaAs nanocrystals remain largely unexplored because of the difficulties with their synthesis. Traditional synthetic routes either fail to produce pure GaAs phase or result in materials whose optical properties are very different from the behavior expected for quantum dots of direct-gap semiconductors. In this work, we demonstrate a variety of synthetic routes toward crystalline GaAs NCs. By using a combination of Raman, EXAFS, transient absorption, and EPR spectroscopies, we conclude that unusual optical properties of colloidal GaAs NCs can be related to the presence of Ga vacancies and lattice disorder. These defects do not manifest themselves in TEM images and powder X-ray diffraction patterns but are responsible for the lack of absorption features even in apparently crystalline GaAs nanoparticles. We introduce a novel molten salt based annealing approach to alleviate these structural defects and show the emergence of size-dependent excitonic transitions in colloidal GaAs quantum dots. C1 [Srivastava, Vishwas; Liu, Wenyong; Janke, Eric M.; Kamysbayev, Vladislav; Filatov, Alexander S.; Talapin, Dmitri V.] Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA. [Srivastava, Vishwas; Liu, Wenyong; Janke, Eric M.; Kamysbayev, Vladislav; Filatov, Alexander S.; Talapin, Dmitri V.] Univ Chicago, James Franck Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA. [Sun, Cheng-Jun; Lee, Byeongdu] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Rajh, Tijana; Schaller, Richard D.; Talapin, Dmitri V.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. [Schaller, Richard D.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. RP Talapin, DV (reprint author), Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA.; Talapin, DV (reprint author), Univ Chicago, James Franck Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA.; Talapin, DV (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM dvtalapin@uchicago.edu OI Lee, Byeongdu/0000-0003-2514-8805 FU Department of Defense (DOD) Air Force Office of Scientific Research [FA9550-14-1-0367]; Office of Naval Research [N00014-13-1-0490]; NSF [DMR-1310398, DMR-1611371]; II-VI Foundation; US Department of Energy Basic Energy Sciences; Canadian Light Source; U.S. DOE [DE-AC02-06CH11357] FX We thank S. Nitya Sai Reddy and Hao Zhang for helpful discussions and Benjamin Diroll for help with transient absorption measurements. This work was supported by the Department of Defense (DOD) Air Force Office of Scientific Research under grant number FA9550-14-1-0367, Office of Naval Research under grant number N00014-13-1-0490, NSF under Awards DMR-1310398 and DMR-1611371, and by II-VI Foundation. Sector 20 facilities at the Advanced Photon Source, and research at these facilities, are supported by the US Department of Energy Basic Energy Sciences, the Canadian Light Source and its funding partners, and the Advanced Photon Source. Use of the Center for Nanoscale Materials and Advanced Photon Source, Office of Science User Facilities operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. NR 51 TC 0 Z9 0 U1 8 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2017 VL 17 IS 3 BP 2094 EP 2101 DI 10.1021/acs.nanolett.7b00481 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN7MB UT WOS:000396185800110 PM 28191964 ER PT J AU Chambers, JQ Artaxo, P AF Chambers, Jeffrey Q. Artaxo, Paulo TI Deforestation size influences rainfall SO NATURE CLIMATE CHANGE LA English DT Editorial Material ID AMAZON BASIN; CLIMATE C1 [Chambers, Jeffrey Q.] Univ Calif Berkeley, Dept Geog, Berkeley, CA 94720 USA. [Chambers, Jeffrey Q.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Artaxo, Paulo] Univ Sao Paulo, Inst Phys, BR-05508091 Sao Paulo, Brazil. RP Chambers, JQ (reprint author), Univ Calif Berkeley, Dept Geog, Berkeley, CA 94720 USA.; Chambers, JQ (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM jqchambers@berkeley.edu; artaxo@if.usp.br NR 9 TC 0 Z9 0 U1 7 U2 7 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1758-678X EI 1758-6798 J9 NAT CLIM CHANGE JI Nat. Clim. Chang. PD MAR PY 2017 VL 7 IS 3 BP 175 EP 176 PG 3 WC Environmental Sciences; Environmental Studies; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA EN9WD UT WOS:000396349400008 ER PT J AU Dong, JW Chen, XD Zhu, HY Wang, Y Zhang, X AF Dong, Jian-Wen Chen, Xiao-Dong Zhu, Hanyu Wang, Yuan Zhang, Xiang TI Valley photonic crystals for control of spin and topology SO NATURE MATERIALS LA English DT Article ID WEYL POINTS; WAVE-GUIDE; LIGHT; INSULATOR; STATES; PHASE AB Photonic crystals offer unprecedented opportunity for light manipulation and applications in optical communication and sensing(1-4). Exploration of topology in photonic crystals and metamaterials with non-zero gauge field has inspired a number of intriguing optical phenomena such as one-way transport andWeyl points(5-10). Recently, a new degree of freedom, valley, has been demonstrated in two-dimensional materials(11-15). Here, we propose a concept of valley photonic crystals with electromagnetic duality symmetry but broken inversion symmetry. We observe photonic valley Hall effect originating from valley-dependent spin-split bulk bands, even in topologically trivial photonic crystals. Valley-spin locking behaviour results in selective net spin flow inside bulk valley photonic crystals. We also show the independent control of valley and topology in a single system that has been long pursued in electronic systems, resulting in topologically-protected flat edge states. Valley photonic crystals not only offer a route towards the observation of non-trivial states, but also open the way for device applications in integrated photonics and information processing using spin-dependent transportation. C1 [Dong, Jian-Wen; Chen, Xiao-Dong] Sun Yat Sen Univ, State Key Lab Optoelect Mat & Technol, Guangzhou 510275, Guangdong, Peoples R China. [Dong, Jian-Wen; Chen, Xiao-Dong] Sun Yat Sen Univ, Sch Phys, Guangzhou 510275, Guangdong, Peoples R China. [Dong, Jian-Wen; Zhu, Hanyu; Wang, Yuan; Zhang, Xiang] Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, Berkeley, CA 94720 USA. [Wang, Yuan; Zhang, Xiang] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Zhang, Xiang] King Abdulaziz Univ, Dept Phys, Jeddah 21589, Saudi Arabia. RP Zhang, X (reprint author), Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, Berkeley, CA 94720 USA.; Zhang, X (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Zhang, X (reprint author), King Abdulaziz Univ, Dept Phys, Jeddah 21589, Saudi Arabia. EM xiang@berkeley.edu RI Wang, Yuan/F-7211-2011 FU 'Light-Material Interactions in Energy Conversion' Energy Frontier Research Center; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-05CH11231]; Office of Naval Research (ONR) MURI programme [N00014-13-1-0678]; Natural Science Foundation of China [11522437, 11274396]; Guangdong Natural Science Funds for Distinguished Young Scholar [S2013050015694]; Guangdong special support program; SYSU visiting grant FX This work was primarily funded by the 'Light-Material Interactions in Energy Conversion' Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-AC02-05CH11231; the analysis of the bianisotropy-nonbianisotropy configuration is supported by the Office of Naval Research (ONR) MURI programme under Grant No. N00014-13-1-0678. J.-W.D. acknowledges support from the Natural Science Foundation of China (11522437, 11274396), the Guangdong Natural Science Funds for Distinguished Young Scholar (S2013050015694), Guangdong special support program, and the SYSU visiting grant. NR 36 TC 0 Z9 0 U1 18 U2 18 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD MAR PY 2017 VL 16 IS 3 BP 298 EP + DI 10.1038/NMAT4807 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EL4OX UT WOS:000394601600010 PM 27893722 ER PT J AU Yang, JH Cooper, JK Toma, FM Walczak, KA Favaro, M Beeman, JW Hess, LH Wang, C Zhu, CH Gul, S Yano, JK Kisielowski, C Schwartzberg, A Sharp, ID AF Yang, Jinhui Cooper, Jason K. Toma, Francesca M. Walczak, Karl A. Favaro, Marco Beeman, Jeffrey W. Hess, Lucas H. Wang, Cheng Zhu, Chenhui Gul, Sheraz Yano, Junko Kisielowski, Christian Schwartzberg, Adam Sharp, Ian D. TI A multifunctional biphasic water splitting catalyst tailored for integration with high-performance semiconductor photoanodes SO NATURE MATERIALS LA English DT Article ID OXYGEN EVOLUTION REACTION; ATOMIC LAYER DEPOSITION; COBALT-OXIDE; SILICON PHOTOANODES; THIN-FILMS; OXIDATION; ELECTROCATALYSTS; EFFICIENT; REDUCTION; CO3O4 AB Artificial photosystems are advanced by the development of conformal catalytic materials that promote desired chemical transformations, while also maintaining stability and minimizing parasitic light absorption for integration on surfaces of semiconductor light absorbers. Here, we demonstrate that multifunctional, nanoscale catalysts that enable high-performance photoelectrochemical energy conversion can be engineered by plasma-enhanced atomic layer deposition. The collective properties of tailored Co3O4/ Co(OH)(2) thin films simultaneously provide high activity for water splitting, permit effcient interfacial charge transport from semiconductor substrates, and enhance durability of chemically sensitive interfaces. These films comprise compact and continuous nanocrystalline Co3O4 spinel that is impervious to phase transformation and impermeable to ions, thereby providing effective protection of the underlying substrate. Moreover, a secondary phase of structurally disordered and chemically labile Co(OH)(2) is introduced to ensure a high concentration of catalytically active sites. Application of this coating to photovoltaic p(+) n-Si junctions yields best reported performance characteristics for crystalline Si photoanodes. C1 [Yang, Jinhui; Cooper, Jason K.; Toma, Francesca M.; Walczak, Karl A.; Favaro, Marco; Beeman, Jeffrey W.; Hess, Lucas H.; Yano, Junko; Sharp, Ian D.] Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis, Berkeley, CA 94720 USA. [Yang, Jinhui; Cooper, Jason K.; Toma, Francesca M.; Walczak, Karl A.; Favaro, Marco; Beeman, Jeffrey W.; Hess, Lucas H.; Sharp, Ian D.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Wang, Cheng; Zhu, Chenhui] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Gul, Sheraz; Yano, Junko] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging, Berkeley, CA 94720 USA. [Kisielowski, Christian; Schwartzberg, Adam] Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Kisielowski, Christian; Schwartzberg, Adam] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Sharp, ID (reprint author), Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis, Berkeley, CA 94720 USA.; Sharp, ID (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM idsharp@lbl.gov FU Office of Science of the US Department of Energy [DE- SC0004993]; US Department of Energy (DOE), Office of Basic Energy Sciences, Scientific User Facilities Division [DE-AC02-05CH11231]; Stanford Synchrotron Radiation Lightsource (Beamline 7.3) [DE-AC02-05CH11231]; Advanced Light Source (Beamline 11.0.1.2) [DE-AC02-05CH11231]; Alexander von Humboldt Foundation FX We thank H. Frei for valuable scientific discussions. This material is based upon work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the US Department of Energy under Award Number DE- SC0004993. PE-ALD and TEM were performed at the Molecular Foundry, supported by the US Department of Energy (DOE), Office of Basic Energy Sciences, Scientific User Facilities Division, under contract DE-AC02-05CH11231. XANES and EXAFS experiments were performed at the Stanford Synchrotron Radiation Lightsource (Beamline 7.3), operated under contract DE-AC02-05CH11231. Soft X-ray reflectivity and scattering experiments were performed at the Advanced Light Source (Beamline 11.0.1.2), under contract DE-AC02-05CH11231. L.H.H. acknowledges financial support from the Alexander von Humboldt Foundation. NR 49 TC 0 Z9 0 U1 33 U2 33 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD MAR PY 2017 VL 16 IS 3 BP 335 EP + DI 10.1038/NMAT4794 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EL4OX UT WOS:000394601600016 PM 27820814 ER PT J AU Yan, H Hohman, JN Li, FH Jia, CJ Solis-Ibarra, D Wu, B Dahl, JEP Carlson, RMK Tkachenko, BA Fokin, AA Schreiner, PR Vailionis, A Kim, TR Devereaux, TP Shen, ZX Melosh, NA AF Yan, Hao Hohman, J. Nathan Li, Fei Hua Jia, Chunjing Solis-Ibarra, Diego Wu, Bin Dahl, Jeremy E. P. Carlson, Robert M. K. Tkachenko, Boryslav A. Fokin, Andrey A. Schreiner, Peter R. Vailionis, Arturas Kim, Taeho Roy Devereaux, Thomas P. Shen, Zhi-Xun Melosh, Nicholas A. TI Hybrid metal-organic chalcogenide nanowires with electrically conductive inorganic core through diamondoid-directed assembly SO NATURE MATERIALS LA English DT Article ID CARBON-CARBON BONDS; COORDINATION POLYMERS; TRANSITION; MONOLAYERS; COMPLEXES; POLYMERIZATION; NANOSTRUCTURES; PHOTOEMISSION; DISPERSION; MOLECULES AB Controlling inorganic structure and dimensionality through structure-directing agents is a versatile approach for new materials synthesis that has been used extensively for metal-organic frameworks and coordination polymers. However, the lack of `solid' inorganic cores requires charge transport through single-atom chains and/ or organic groups, limiting their electronic properties. Here, we report that strongly interacting diamondoid structure-directing agents guide the growth of hybrid metal-organic chalcogenide nanowires with solid inorganic cores having three-atom cross-sections, representing the smallest possible nanowires. The strong van der Waals attraction between diamondoids overcomes steric repulsion leading to a cis configuration at the active growth front, enabling face-on addition of precursors for nanowire elongation. These nanowires have band-like electronic properties, low effective carrier masses and three orders-of-magnitude conductivity modulation by hole doping. This discovery highlights a previously unexplored regime of structure-directing agents compared with traditional surfactant, block copolymer or metal-organic framework linkers. C1 [Yan, Hao; Li, Fei Hua; Jia, Chunjing; Wu, Bin; Dahl, Jeremy E. P.; Carlson, Robert M. K.; Kim, Taeho Roy; Devereaux, Thomas P.; Shen, Zhi-Xun; Melosh, Nicholas A.] Stanford Inst Mat & Energy Sci, Stanford, CA 94305 USA. [Yan, Hao; Li, Fei Hua; Wu, Bin; Kim, Taeho Roy; Melosh, Nicholas A.] Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Hohman, J. Nathan] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Solis-Ibarra, Diego] Univ Nacl Autonoma Mexico, Inst Invest Mat, Coyoacan 04510, Cdmx, Mexico. [Tkachenko, Boryslav A.; Fokin, Andrey A.; Schreiner, Peter R.] Justus Liebig Univ, Inst Organ Chem, Heinrich Buff Ring 17, D-35392 Giessen, Germany. [Vailionis, Arturas] Stanford Univ, Geballe Lab Adv Mat, Stanford, CA 94305 USA. RP Melosh, NA (reprint author), Stanford Inst Mat & Energy Sci, Stanford, CA 94305 USA.; Melosh, NA (reprint author), Dept Mat Sci & Engn, Stanford, CA 94305 USA. EM nmelosh@stanford.edu FU Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-76SF00515]; Deutsche Forschungsgemeinschaft, Priority Program 'Dispersion' [SPP 1807, Schr 597/27-1]; DOE Office of Biological and Environmental Research; National Institutes of Health, National Institute of General Medical Sciences [P41GM103393]; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX The authors thank M. Soltis and I. Mathews at SLAC National Accelerator Laboratory and S. Teat at Lawrence Berkeley National Laboratory for assistance with SC-XRD, and Y. Liang at Lawrence Berkeley National Laboratory for help with DFT computations. Part of this work was performed at the Stanford Nano Shared Facilities (SNSF). This work was supported by the Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under contract DE-AC02-76SF00515. The work done at the Justus-Liebig University was further supported by the Deutsche Forschungsgemeinschaft, Priority Program 'Dispersion' (SPP 1807, Schr 597/27-1). Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource (SSRL), a Directorate of SLAC National Accelerator Laboratory and an Office of Science User Facility operated for the US Department of Energy Office of Science by Stanford University. The SSRL Structural Molecular Biology Program is supported by the DOE Office of Biological and Environmental Research, and by the National Institutes of Health, National Institute of General Medical Sciences (including P41GM103393). The contents of this publication are solely the responsibility of the authors and do not necessarily represent the official views of NIGMS or NIH. This research used resources of the National Energy Research Scientific Computing Center (NERSC) and Advanced Light Source (ALS), both of which are DOE Office of Science User Facilities supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 58 TC 1 Z9 1 U1 28 U2 28 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD MAR PY 2017 VL 16 IS 3 BP 349 EP + DI 10.1038/NMAT4823 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EL4OX UT WOS:000394601600018 PM 28024157 ER PT J AU Zhang, ML Magagnosc, DJ Liberal, I Yu, Y Yun, H Yang, HR Wu, YT Guo, JC Chen, WX Shin, YJ Stein, A Kikkawa, JM Engheta, N Gianola, DS Murray, CB Kagan, CR AF Zhang, Mingliang Magagnosc, Daniel J. Liberal, Inigo Yu, Yao Yun, Hongseok Yang, Haoran Wu, Yaoting Guo, Jiacen Chen, Wenxiang Shin, Young Jae Stein, Aaron Kikkawa, James M. Engheta, Nader Gianola, Daniel S. Murray, Christopher B. Kagan, Cherie R. TI High-strength magnetically switchable plasmonic nanorods assembled from a binary nanocrystal mixture SO NATURE NANOTECHNOLOGY LA English DT Article ID FERRITE NANOPARTICLES; SIZE; TEMPERATURE; CRYSTALS; EXCHANGE; TENSILE; GOLD; CO AB Next-generation 'smart' nanoparticle systems should be precisely engineered in size, shape and composition to introduce multiple functionalities, unattainable from a single material(1-3). Bottom-up chemical methods are prized for the synthesis of crystalline nanoparticles, that is, nanocrystals, with size-and shape-dependent physical properties(4-6), but they are less successful in achieving multifunctionality(7-9). Top-down lithographic methods can produce multifunctional nanoparticles with precise size and shape control(2,3,10,11), yet this becomes increasingly difficult at sizes of similar to 10 nm. Here, we report the fabrication of multifunctional, smart nanoparticle systems by combining top-down fabrication and bottom-up self-assembly methods. Particularly, we template nanorods from a mixture of superparamagnetic Zn0.2Fe2.8O4 and plasmonic Au nanocrystals. The superpara-magnetism of Zn0.2Fe2.8O4 prevents these nanorods from spontaneous magnetic-dipole-induced aggregation, while their magnetic anisotropy makes them responsive to an external field. Ligand exchange drives Au nanocrystal fusion and forms a porous network, imparting the nanorods with high mechanical strength and polarization-dependent infrared surface plasmon resonances. The combined superparamagnetic and plasmonic functions enable switching of the infrared transmission of a hybrid nanorod suspension using an external magnetic field. C1 [Zhang, Mingliang; Liberal, Inigo; Chen, Wenxiang; Shin, Young Jae; Engheta, Nader; Kagan, Cherie R.] Univ Penn, Dept Elect & Syst Engn, Philadelphia, PA 19104 USA. [Zhang, Mingliang; Magagnosc, Daniel J.; Yu, Yao; Yang, Haoran; Guo, Jiacen; Shin, Young Jae; Engheta, Nader; Gianola, Daniel S.; Murray, Christopher B.; Kagan, Cherie R.] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Zhang, Mingliang; Yun, Hongseok; Yang, Haoran; Wu, Yaoting; Shin, Young Jae; Murray, Christopher B.; Kagan, Cherie R.] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA. [Zhang, Mingliang; Yang, Haoran] Nature Conservancy, Arlington, VA 22203 USA. [Stein, Aaron] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Kikkawa, James M.; Engheta, Nader] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19104 USA. [Engheta, Nader] Univ Penn, Dept Bioengn, Philadelphia, PA 19104 USA. [Gianola, Daniel S.] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA. RP Kagan, CR (reprint author), Univ Penn, Dept Elect & Syst Engn, Philadelphia, PA 19104 USA.; Murray, CB (reprint author), Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA.; Murray, CB (reprint author), Univ Penn, Dept Chem, Philadelphia, PA 19104 USA. EM cbmurray@sas.upenn.edu; kagan@seas.upenn.edu FU US Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]; US Air Force Office of Scientific Research MURI grant [FA9550-14-1-0389]; National Science Foundation [NSF-561658, DGE-1321851]; Catalysis Center for Energy Innovation, an Energy Frontier Research Center - US Department of Energy, Office of Basic Energy Sciences [DE-SC0001004]; National Science Foundation MRSEC Program [DMR-1120901]; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-SC0008135]; University of Pennsylvania's Department of Materials Science and Engineering Masters Scholars Award FX The authors are grateful for primary support of this work from the NatureNet Science Fellowship offered by the Nature Conservancy for nanoparticle fabrication and morphological, optical and magnetic characterization. Electron-beam lithography to pattern the nanoimprint lithography master stamp was carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the US Department of Energy, Office of Basic Energy Sciences, under contract no. DE-AC02-98CH10886. Optical simulation was supported by the US Air Force Office of Scientific Research MURI grant number FA9550-14-1-0389. Synthesis of Au nanocrystals was supported by National Science Foundation grant no. NSF-561658, and synthesis of Zn0.2Fe2.8O4 nanocrystals was supported by the Catalysis Center for Energy Innovation, an Energy Frontier Research Center funded by the US Department of Energy, Office of Basic Energy Sciences under award no. DE-SC0001004. Magnetometry was performed in facilities supported by the National Science Foundation MRSEC Program under award no. DMR-1120901. The mechanical testing was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering under award no. DE-SC0008135. D.J.M. acknowledges the National Science Foundation Graduate Research Fellowship Program under grant no. DGE-1321851 and Y.Y. was supported by University of Pennsylvania's Department of Materials Science and Engineering Masters Scholars Award. NR 33 TC 0 Z9 0 U1 26 U2 26 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1748-3387 EI 1748-3395 J9 NAT NANOTECHNOL JI Nat. Nanotechnol. PD MAR PY 2017 VL 12 IS 3 BP 228 EP + DI 10.1038/NNANO.2016.235 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EN3UI UT WOS:000395933000013 PM 27819691 ER PT J AU Nisoli, C Kapaklis, V Schiffer, P AF Nisoli, Cristiano Kapaklis, Vassilios Schiffer, Peter TI Deliberate exotic magnetism via frustration and topology SO NATURE PHYSICS LA English DT Editorial Material ID ARTIFICIAL SPIN-ICE; MONOPOLES; ENTROPY; PHASE; RULE AB Introduced originally to mimic the unusual, frustrated behaviour of spin ice pyrochlores, artificial spin ice can be realized in odd, dedicated geometries that open the door to new manifestations of a higher level of frustration. C1 [Nisoli, Cristiano] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Nisoli, Cristiano] Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA. [Kapaklis, Vassilios] Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden. [Schiffer, Peter] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Schiffer, Peter] Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. RP Nisoli, C (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Nisoli, C (reprint author), Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA. EM cristiano.nisoli@gmail.com FU NNSA of the US Department of Energy at LANL [DE-AC52-06NA25396]; Department of Energy at the LANL IMS; Knut and Alice Wallenberg Foundation; US Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division [DE-SC0010778] FX C.N.'s work is carried out under the auspices of the NNSA of the US Department of Energy at LANL under contract no. DE-AC52-06NA25396 and financed by the Department of Energy at the LANL IMS. V.K. acknowledges funding from the Knut and Alice Wallenberg Foundation. P.S. was funded by the US Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division under grant no. DE-SC0010778. NR 41 TC 0 Z9 0 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD MAR PY 2017 VL 13 IS 3 BP 200 EP 203 DI 10.1038/nphys4059 PG 4 WC Physics, Multidisciplinary SC Physics GA EN2BI UT WOS:000395814000002 ER PT J AU Feldman, BE Randeria, MT Li, J Jeon, SJ Xie, YL Wang, ZJ Drozdov, IK Bernevig, BA Yazdani, A AF Feldman, Benjamin E. Randeria, Mallika T. Li, Jian Jeon, Sangjun Xie, Yonglong Wang, Zhijun Drozdov, Ilya K. Bernevig, B. Andrei Yazdani, Ali TI High-resolution studies of the Majorana atomic chain platform SO NATURE PHYSICS LA English DT Article ID ZERO MODES; SUPERCONDUCTOR; NANOWIRE; FERMIONS; SIGNATURE AB Ordered assemblies of magnetic atoms on the surface of conventional superconductors can be used to engineer topological superconducting phases and realize Majorana fermion quasiparticles (MQPs) in a condensed matter setting. Recent experiments have shown that chains of Fe atoms on Pb generically have the required electronic characteristics to form a one-dimensional topological superconductor and have revealed spatially resolved signatures of localized MQPs at the ends of such chains. Here we report higher-resolution measurements of the same atomic chain system performed using a dilution refrigerator scanning tunnelling microscope (STM). With significantly better energy resolution than previous studies, we show that the zero-bias peak (ZBP) in Fe chains has no detectable splitting from hybridization with other states. The measurements also reveal that the ZBP exhibits a distinctive 'double eye' spatial pattern on nanometre length scales. Theoretically we show that this is a general consequence of STM measurements of MQPs with substantial spectral weight in the superconducting substrate, a conclusion further supported by measurements of Pb overlayers deposited on top of the Fe chains. Finally, we report experiments performed with superconducting tips in search of the particle-hole symmetric MQP signature expected in such measurements. C1 [Yazdani, Ali] Princeton Univ, Joseph Henry Labs, Princeton, NJ 08544 USA. Princeton Univ, Dept Phys, Princeton, NJ 08544 USA. [Drozdov, Ilya K.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Yazdani, A (reprint author), Princeton Univ, Joseph Henry Labs, Princeton, NJ 08544 USA. EM yazdani@princeton.edu RI Wang, Zhijun/O-8015-2014 OI Wang, Zhijun/0000-0003-2169-8068 FU NSF-MRSEC [DMR-142054, NSF-DMR-1104612, NSF-DMR-1420541]; NSF EAGER Award [NOA-AWD1004957, DOE DE-SC0016239]; Simons Investigator Award; Packard Foundation; Gordon and Betty Moore Foundation [GBMF4530]; ARO-MURI Program [W911NF-12-1-0461]; DOE-BES; Eric and Wendy Schmidt Transformative Technology Fund; Dicke Fellowship; NSF Graduate Research Fellowship Program; Schmidt Fund for Innovative Research; LPS; [ONR-N00014-14-1-0330]; [ONR-N00014-11-1-0635]; [ONR-N00014-13-10661]; [ARO-W911NF-1-0606] FX The work at Princeton has been supported by ONR-N00014-14-1-0330, ONR-N00014-11-1-0635, ONR-N00014-13-10661, NSF-MRSEC programs through the Princeton Center for Complex Materials DMR-142054, NSF-DMR-1104612, NSF-DMR-1420541, NSF EAGER Award NOA-AWD1004957, DOE DE-SC0016239, Simons Investigator Award, Packard Foundation and Schmidt Fund for Innovative Research, and by the Gordon and Betty Moore Foundation as part of EPiQS initiative (GBMF4530). This project was also made possible using the facilities at Princeton Nanoscale Microscopy Laboratory supported by grants through ARO-MURI Program W911NF-12-1-0461, DOE-BES, LPS and ARO-W911NF-1-0606, and Eric and Wendy Schmidt Transformative Technology Fund at Princeton. B.E.F. acknowledges financial support from the Dicke Fellowship. M.T.R. acknowledges support from the NSF Graduate Research Fellowship Program. NR 52 TC 0 Z9 0 U1 2 U2 2 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD MAR PY 2017 VL 13 IS 3 BP 286 EP + DI 10.1038/NPHYS3947 PG 7 WC Physics, Multidisciplinary SC Physics GA EN2BI UT WOS:000395814000022 ER PT J AU Jensen, JK Wilkerson, CG AF Jensen, Jacob Kruger Wilkerson, Curtis Gene TI Brachypodium as an experimental system for the study of stem parenchyma biology in grasses SO PLOS ONE LA English DT Article ID CARBOHYDRATE STORAGE; FLOWERING TIME; WHEAT; DISTACHYON; STARCH; MOBILIZATION; DEPOSITION; BARLEY; CULM; PYROPHOSPHORYLASE AB Stem parenchyma is a major cell type that serves key metabolic functions for the plant especially in large grasses, such as sugarcane and sweet sorghum, where it serves to store sucrose or other products of photosynthesis. It is therefore desirable to understand the metabolism of this cell type as well as the mechanisms by which it provides its function for the rest of the plant. Ultimately, this information can be used to selectively manipulate this cell type in a controlled manner to achieve crop improvement. In this study, we show that Brachypodium distachyon is a useful model system for stem pith parenchyma biology. Brachypodium can be grown under condition where it resembles the growth patterns of important crops in that it produces large amounts of stem material with the lower leaves senescing and with significant stores of photosynthate located in the stem parenchyma cell types. We further characterize stem plastid morphology as a function of tissue types, as this organelle is central for a number of metabolic pathways, and quantify gene expression for the four main classes of starch biosynthetic genes. Notably, we find several of these genes differentially regulated between stem and leaf. These studies show, consistent with other grasses, that the stem functions as a specialized storage compartment in Brachypodium. C1 [Jensen, Jacob Kruger; Wilkerson, Curtis Gene] Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA. [Jensen, Jacob Kruger; Wilkerson, Curtis Gene] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. [Wilkerson, Curtis Gene] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. RP Wilkerson, CG (reprint author), Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA.; Wilkerson, CG (reprint author), Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA.; Wilkerson, CG (reprint author), Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. EM wilker13@msu.edu FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX This work was funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494; http://science.energy.gov/ber/). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 32 TC 0 Z9 0 U1 2 U2 2 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD MAR 1 PY 2017 VL 12 IS 3 AR e0173095 DI 10.1371/journal.pone.0173095 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN4NF UT WOS:000395983500074 PM 28248997 ER PT J AU Xu, Y Wang, DL Iversen, CM Walker, A Warren, J AF Xu, Yang Wang, Dali Iversen, Colleen M. Walker, Anthony Warren, Jeff TI Building a Virtual Ecosystem Dynamic Model for Root Research SO ENVIRONMENTAL MODELLING & SOFTWARE LA English DT Article DE Functional test framework; Community Land Model; Root function; Ecosystem processes ID COMMUNITY LAND MODEL; CO2 CONCENTRATION; PLATFORM; IMPROVE AB Understanding the fundamental mechanistic processes within large environmental models has great implications in model interpretation and future improvement. However, obtaining a good understanding of these processes can be challenging due to the complexities in model structures and software configurations. This paper introduces a functional test framework - with unique approaches to tackling software complexities in large environmental models to facilitate process-based model exploration and validation. A Virtual Ecosystem Dynamic Model is developed as a case study to better understand and validate root-related processes in the Community Land Model (CLM). The proposed framework could help empiricists better access the inner workings of large environmental models, and facilitate integrative collaborations among broad scientific communities including field scientists, environmental system modelers, and computer scientists. Published by Elsevier Ltd. C1 [Xu, Yang] Univ Tennessee, Dept Geog, Knoxville, TN 37996 USA. [Wang, Dali; Iversen, Colleen M.; Walker, Anthony; Warren, Jeff] Oak Ridge Natl Lab, Climate Change Sci Inst, Div Environm Sci, Oak Ridge, TN 37830 USA. [Xu, Yang] SMART Ctr, Senseable City Lab, Singapore 138602, Singapore. RP Wang, DL (reprint author), Oak Ridge Natl Lab, Climate Change Sci Inst, Div Environm Sci, Oak Ridge, TN 37830 USA. EM yxu30@vols.utk.edu; wangd@ornl.gov; iversencm@ornl.gov; alp@ornl.gov; warrenjm@ornl.gov RI Warren, Jeffrey/B-9375-2012; OI Warren, Jeffrey/0000-0002-0680-4697; Walker, Anthony P/0000-0003-0557-5594; Xu, Yang/0000-0003-3898-022X FU Office of Biological and Environmental Research in the United States Department of Energy's Office of Science; U.S. Department of Energy [DE-AC05-00OR22725] FX This work was supported by the Office of Biological and Environmental Research in the United States Department of Energy's Office of Science. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. NR 22 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1364-8152 EI 1873-6726 J9 ENVIRON MODELL SOFTW JI Environ. Modell. Softw. PD MAR PY 2017 VL 89 BP 97 EP 105 DI 10.1016/j.envsoft.2016.11.014 PG 9 WC Computer Science, Interdisciplinary Applications; Engineering, Environmental; Environmental Sciences SC Computer Science; Engineering; Environmental Sciences & Ecology GA EK0QH UT WOS:000393631400007 ER PT J AU Gallardo, AM Than, C Wong, C Sudowe, R AF Gallardo, Athena Marie Than, Chit Wong, Carolyn Sudowe, Ralf TI A RAPID METHOD FOR QUANTIFICATION OF (PU)-P-242 IN URINE USING EXTRACTION CHROMATOGRAPHY AND ICP-MS SO HEALTH PHYSICS LA English DT Article DE bioassay; plasma; plutonium; radiation protection AB Occupational exposure to plutonium is generally monitored through analysis of urine samples. Typically, plutonium is separated from the sample and other actinides, and the concentration is determined using alpha spectroscopy. Current methods for separations and analysis are lengthy and require long count times. A new method for monitoring occupational exposure levels of plutonium has been developed, which requires fewer steps and overall less time than the alpha spectroscopy method. In this method, the urine is acidified, and a Pu-239 internal standard is added. The urine is digested in a microwave oven, and plutonium is separated using an EichromTRU Resin column. The plutonium is eluted, and the eluant is injected directly into the Inductively Coupled Plasma-Mass Spectrometer (ICP-MS). Compared to a direct "dilute and shoot" method, a 30-fold improvement in sensitivity is achieved. This method was validated by analyzing several batches of spiked samples. Based on these analyses, a combined standard uncertainty plot, which relates uncertainty to concentration, was produced. The MDA(95) was calculated to be 7.0 x 10(-7) mg L-1, and the Lc(95) was calculated to be 3.5 x 10(-7) mg L-1 for this method. C1 [Gallardo, Athena Marie] Univ Nevada, Radiochem Program, 4505 S Maryland Pkwy, Las Vegas, NV 89145 USA. [Than, Chit; Wong, Carolyn] Lawrence Livermore Natl Lab, Analyt Serv & Instrumentat Div, ES&H, 7000 East Ave, Livermore, CA 94550 USA. [Sudowe, Ralf] Colorado State Univ, Dept Environm & Radiol Hlth Sci, 1616 Campus Delivery, Ft Collins, CO 80523 USA. RP Gallardo, AM (reprint author), 4505 S Maryland Pkwy, Las Vegas, NV 89154 USA. EM gallardo10@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 3 TC 0 Z9 0 U1 1 U2 1 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0017-9078 EI 1538-5159 J9 HEALTH PHYS JI Health Phys. PD MAR PY 2017 VL 112 IS 3 BP 246 EP 251 DI 10.1097/HP.0000000000000607 PG 6 WC Environmental Sciences; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA EK2PX UT WOS:000393770300002 PM 28121724 ER PT J AU Samad, A Zhang, J Chen, D Chen, XW Tucker, M Liang, YN AF Samad, Abdul Zhang, Ji Chen, Da Chen, Xiaowen Tucker, Melvin Liang, Yanna TI Sweet sorghum bagasse and corn stover serving as substrates for producing sophorolipids SO JOURNAL OF INDUSTRIAL MICROBIOLOGY & BIOTECHNOLOGY LA English DT Article DE Candida (Starmerella) bombicola; Sweet sorghum bagasse; Deacetylated and disc refined (DDR); Corn stover; Sophorolipids ID CANDIDA-BOMBICOLA; LIPID PRODUCTION; CRYPTOCOCCUS-CURVATUS; MICROBIAL-PRODUCTION; RAPESEED OIL; FERMENTATION; INHIBITION; PRETREATMENT; BIOMASS; LACTOSE AB To make the process of producing sophorolipids by Candida bombicola truly sustainable, we investigated production of these biosurfactants on biomass hydrolysates. This study revealed: (1) yield of sophorolipds on bagasse hydrolysate decreased from 0.56 to 0.54 and to 0.37 g/g carbon source when yellow grease was dosed at 10, 40 and 60 g/L, respectively. In the same order, concentration of sophorolipids was 35.9, 41.9, and 39.3 g/L; (2) under similar conditions, sophorolipid yield was 0.12, 0.05 and 0.04 g/g carbon source when corn stover hydrolysate was mixed with soybean oil at 10, 20 and 40 g/L. Sophorolipid concentration was 11.6, 4.9, and 3.9 g/L for the three oil doses from low to high; and (3) when corn stover hydrolysate and yellow grease served as the substrates for cultivating the yeast in a fermentor, sophorolipid concentration reached 52.1 g/L. Upon further optimization, sophorolipids production from ligocellulose will be indeed sustainable. C1 [Samad, Abdul; Zhang, Ji; Liang, Yanna] Southern Illinois Univ, Dept Civil & Environm Engn, 1230 Lincoln Dr, Carbondale, IL 62901 USA. [Chen, Da] Cooperat Wildlife Res Lab, Life Sci 2, Carbondale, IL 62901 USA. [Chen, Da] Dept Zool, Life Sci 2, Carbondale, IL 62901 USA. [Chen, Xiaowen; Tucker, Melvin] Natl Renewable Energy Lab, Natl Bioenergy Ctr, 1617 Cole Blvd, Golden, CO 80127 USA. [Liang, Yanna] Southern Illinois Univ, Mat Technol Ctr, 1230 Lincoln Dr, Carbondale, IL 62901 USA. RP Liang, YN (reprint author), Southern Illinois Univ, Dept Civil & Environm Engn, 1230 Lincoln Dr, Carbondale, IL 62901 USA.; Liang, YN (reprint author), Southern Illinois Univ, Mat Technol Ctr, 1230 Lincoln Dr, Carbondale, IL 62901 USA. EM liangy@siu.edu NR 33 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1367-5435 EI 1476-5535 J9 J IND MICROBIOL BIOT JI J. Ind. Microbiol. Biotechnol. PD MAR PY 2017 VL 44 IS 3 BP 353 EP 362 DI 10.1007/s10295-016-1891-y PG 10 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EM3HF UT WOS:000395204400003 PM 28032228 ER PT J AU Camenen, Y Angioni, C Bortolon, A Duval, BP Fable, E Hornsby, WA McDermott, RM Na, DH Na, YS Peeters, AG Rice, JE AF Camenen, Y. Angioni, C. Bortolon, A. Duval, B. P. Fable, E. Hornsby, W. A. McDermott, R. M. Na, D. H. Na, Y-S Peeters, A. G. Rice, J. E. TI Experimental observations and modelling of intrinsic rotation reversals in tokamaks SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE plasma; tokamak; intrinsic rotation; momentum transport; turbulence ID TRANSPORT; MOMENTUM; PLASMAS AB The progress made in understanding spontaneous toroidal rotation reversals in tokamaks is reviewed and current ideas to solve this ten-year-old puzzle are explored. The paper includes a summarial synthesis of the experimental observations in AUG, C-Mod, KSTAR, MAST and TCV tokamaks, reasons why turbulent momentum transport is thought to be responsible for the reversals, a review of the theory of turbulent momentum transport and suggestions for future investigations. C1 [Camenen, Y.] Aix Marseille Univ, CNRS, PIIM UMR7345, Marseille, France. [Angioni, C.; Fable, E.; Hornsby, W. A.; McDermott, R. M.] Max Planck Inst Plasma Phys, Garching, Germany. [Bortolon, A.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Duval, B. P.] Ecole Polytech Fed Lausanne, Swiss Plasma Ctr, Lausanne, Switzerland. [Na, D. H.; Na, Y-S] Seoul Natl Univ, Dept Nucl Engn, Seoul, South Korea. [Peeters, A. G.] Univ Bayreuth, Dept Phys, Bayreuth, Germany. [Rice, J. E.] MIT, PSFC, 77 Massachusetts Ave, Cambridge, MA 02139 USA. RP Camenen, Y (reprint author), Aix Marseille Univ, CNRS, PIIM UMR7345, Marseille, France. EM yann.camenen@univ-amu.fr RI Peeters, Arthur/A-1281-2009 NR 67 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD MAR PY 2017 VL 59 IS 3 AR 034001 DI 10.1088/1361-6587/aa543a PG 10 WC Physics, Fluids & Plasmas SC Physics GA EL4KY UT WOS:000394591300001 ER PT J AU Posen, S Hall, DL AF Posen, S. Hall, D. L. TI Nb3Sn superconducting radiofrequency cavities: fabrication, results, properties, and prospects SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Review DE superconducting cavities; niobium-tin; particle accelerators; superconducting thin films; superconducting materials ID RF SUPERCONDUCTIVITY; THIN-FILMS; FIELDS; DIFFUSION; SAPPHIRE; NIOBIUM; GROWTH; STATE AB A microns-thick film of Nb3Sn on the inner surface of a superconducting radiofrequency (SRF) cavity has been demonstrated to substantially improve cryogenic efficiency compared to the standard niobium material, and its predicted superheating field is approximately twice as high. We review in detail the advantages of Nb3Sn coatings for SRF cavities. We describe the vapor diffusion process used to fabricate this material in the most successful experiments, and we compare the differences in the process used at different labs. We overview results of Nb3Sn SRF coatings, including CW and pulsed measurements of cavities as well as microscopic measurements. We discuss special considerations that must be practised when using Nb3Sn cavities in applications. Finally, we conclude by summarizing the state-of-the-art and describing the outlook for this alternative SRF material. C1 [Posen, S.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Hall, D. L.] Cornell Lab Accelerator Based Sci & Educ, Ithaca, NY 14853 USA. RP Posen, S (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM sposen@fnal.gov; dlh269@cornell.edu OI Posen, Sam/0000-0002-6499-306X FU United States Department of Energy, Offices of High Energy Physics; United States Department of Energy [DE-AC02-07CH11359, DE-SC0008431]; United States National Science Foundation [PHY-141638]; United States National Science Foundation MRSEC program [DMR-1120296]; Fermi Research Alliance, LLC [DE-AC02-07CH11359] FX The authors would like to thank previous Nb3Sn SRF researchers who made possible the ongoing research into this material. Special thanks to Grigory Eremeev, Arno Godeke, Peter Kneisel, Matthias Liepe, Michael Peiniger, and Yulia Trenikhina for contributions and for useful discussions. This work was supported by the United States Department of Energy, Offices of High Energy Physics. Fermilab is operated by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. This work includes results from the Nb3Sn program at Cornell University, which is lead by P I Matthias Liepe with support from United States Department of Energy grant DE-SC0008431 and United States National Science Foundation PHY-141638. Material included in this work made use of the Cornell Center for Materials Research Shared Facilities, which are supported through the United States National Science Foundation MRSEC program (DMR-1120296). NR 109 TC 0 Z9 0 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD MAR PY 2017 VL 30 IS 3 AR 033004 DI 10.1088/1361-6668/30/3/033004 PG 17 WC Physics, Applied; Physics, Condensed Matter SC Physics GA EL4MJ UT WOS:000394595000001 ER PT J AU Lopez-Pacheco, CP Nieto-Camacho, A Zarate-Reyes, L Garcia-Romero, E Suarez, M Kaufhold, S Zepeda, EG Cervini-Silva, J AF Paola Lopez-Pacheco, Cynthia Nieto-Camacho, Antonio Zarate-Reyes, Luis Garcia-Romero, Emilia Suarez, Mercedes Kaufhold, Stephan Garcia Zepeda, Eduardo Cervini-Silva, Javiera TI Sepiolite and palygorskite-underpinned regulation of mRNA expression of pro-inflammatory cytokines as determined by a murine inflammation model SO APPLIED CLAY SCIENCE LA English DT Article DE Therapeutic; Regulation; Cytokines; Expression of IL-1 and TNF-alpha ID SKIN INFLAMMATION; MOUSE EAR; GENE-EXPRESSION; EDEMA; MICE; INVOLVEMENT; INHIBITION; HISTAMINE; MIGRATION; ZEOLITES AB This paper shows that clay minerals, sepiolite and palygorskite collected from Torrejon El Rubio and Vallecas, Spain, respectively, altered the expression of four, namely, pro-inflammatory cytokines: interleukins IL-1 and IL-6, tumor necrosis factor (TNF-alpha), and interferon gamma (IFN-gamma) as determined using a 12-0tetradecanoylphorbol-13-acetate model for inflammation. Quantitative RT-PCR analyses after 4 and 24 h inflammatory stimuli showed that sepiolite or palygorskite brought about a reduction in mRNA expression. Sepiolite provoked, the highest mRNA expression inhibition for all cytokines, except for TNF-alpha, and primarily after 4 h. Conversely, the anti-inflammatory effect for cytoldne TNF-alpha was found to be true in the presence of palygorskite. Most notably, the significant reduction in mRNA expression of IL-1 registered just shortly.after exposure pointed to that the anti-inflammatory effect may be important for modulation of the late inflammatory response. These clay minerals caused modifications in the mRNA expression of IL-1 and its receptor in endothelial cells and downstreaming inflammatory cascades resulting in the recruitment of neutrophils. In addition, polymorphonuclear peroxidase activity was severely reduced just after short exposure to either sepiolite or palygorskite. Evidence provided herein agree well with the idea that these clay minerals impaired neutrophils infiltration to inflamed skin, notwithstanding ear edema and deficient cell localization to skin coupled with such impairment may affect the later stages of inflammation. (C) 2016 Elsevier B.V. All rights reserved. C1 [Paola Lopez-Pacheco, Cynthia; Zarate-Reyes, Luis; Garcia Zepeda, Eduardo] Univ Nacl Autonoma Mexico, Fac Quim, Posgrad Bioquim, Mexico City 04510, DF, Mexico. [Paola Lopez-Pacheco, Cynthia; Garcia Zepeda, Eduardo] Univ Nacl Autonoma Mexico, Inst Invest Biomed, Dept Inmunol, Chemokine Biol Res Lab, Sede Circuito Escolar Edificio A,Lab 019, Mexico City 04510, DF, Mexico. [Nieto-Camacho, Antonio] Univ Nacl Autonoma Mexico, Inst Quim, Lab Pruebas Biol, Mexico City 04510, DF, Mexico. [Garcia-Romero, Emilia] Univ Complutense Madrid, Dept Cristalog & Mineral, E-28040 Madrid, Spain. [Garcia-Romero, Emilia] Univ Complutense Madrid, CSIC, Inst Geociencias, E-28040 Madrid, Spain. [Suarez, Mercedes] Univ Salamanca, Dept Geol, E-37008 Salamanca, Spain. [Kaufhold, Stephan] Bundesanstalt Geowissensch & Rohstoffe, Stilleweg 2, D-30655 Hannover, Germany. [Cervini-Silva, Javiera] Univ Autonoma Metropolitana, Unidad Cuajimalpa, Dept Proc & Tecnol, Mexico City, DF, Mexico. [Cervini-Silva, Javiera] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA USA. [Cervini-Silva, Javiera] NASA, Astrobiol Inst, Washington, DC 20546 USA. RP Zepeda, EG (reprint author), Univ Nacl Autonoma Mexico, Inst Invest Biomed, Dept Inmunol, Chemokine Biol Res Lab, Sede Circuito Escolar Edificio A,Lab 019, Mexico City 04510, DF, Mexico.; Cervini-Silva, J (reprint author), Univ Autonoma Metropolitana, Div Ciencias Nat & Ingn, Dept Proc & Tecnol, Unidad Cuajimalpa, Prol Vasco de Quiroga 4871, Mexico City 05348, DF, Mexico. EM garciaze@unam.mx; jcervini@correo.cua.uam.mx NR 40 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-1317 EI 1872-9053 J9 APPL CLAY SCI JI Appl. Clay Sci. PD MAR 1 PY 2017 VL 137 BP 43 EP 49 DI 10.1016/j.clay.2016.12.006 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Mineralogy SC Chemistry; Materials Science; Mineralogy GA EJ1WX UT WOS:000393002300007 ER PT J AU Cervini-Silva, J Ramirez-Apan, MT Kaufhold, S Palacios, E Gomez-Vidales, V Ufer, K del Angel, P Montoya, A AF Cervini-Silva, Javiera Teresa Ramirez-Apan, Maria Kaufhold, Stephan Palacios, Eduardo Gomez-Vidales, Virginia Ufer, Kristian del Angel, Paz Montoya, Ascencion TI Cell growth underpinned by sepiolite SO APPLIED CLAY SCIENCE LA English DT Article DE Human cancer; Surface charge; Porosity ID IN-VITRO BIOCOMPATIBILITY; EGF RECEPTOR; CHEMOSENSITIVITY; ANTIBACTERIAL; BENTONITE AB This paper reports the role of clay minerals, sepiolites, on the proliferation behaviour of human cancer cells. It reports as well on the proliferation of U251 (central nervous system, glioblastoma) and SKLU-1 (lung adenocarcinoma) cells by sepiolite bearing different extent of isomorphic substitution (IS), either because of the inclusion of Al3+, Fe3+2+, or Ti4+ in Si structural sites (IS at the tetrahedral sheet, T) or that of Ni2+ in Mg structural sites (IS at the octahedral sheet, O). Studied sepiolites were originally from Ampandrandara, Madagascar; Cerro del Almodovar, Spain; Deiva Forest, Italy; Eskidir, Turkey; Peguera, Falcondo Plant, Dominican Republic; Sepetcikoyii, Turkey; Shimien, China; and Vallecas, Spain. Furthermore, obtained results for sepiolites were compared against those for clays (bentonites). Diffractograms showed characteristic patterns for sepiolite, with no evidence of significant accumulation of secondary phases. XRF data confirmed the incorporation of Al, Fe and, Ti; and Ni, consistent with IS at T and O. The effect of sepiolite on cellular proliferation was determined using the SRB protocol. All sepiolites induced inhibition or increment on the proliferation response of U251 or SKLU cells, depending on the sepiolite; however no correlation between proliferation against composition or microporosity properties became evident. Most notably, sepiolite from Sepetcikoyu, Turkey, owning the highest microporosity (evidenced by surface area as) of the sepiolite series, 343 m(2) g(-1) exerted the highest proliferation response for U251 and SKLU-1 cells, namely, 100% inhibition and 22.8 +/- 12.1% increase, respectively. Sepiolites from Ampandrandara, Sepetcikoyu, and Deiva Forest, owing very low contents of Al (Al2O3 <= 0.2%) and variable sigma(s) yielded the highest inhibition in U251 cells proliferation, best accounted for by growth was limited by specific-adsorption mechanisms in which structural changes associated to Al-for-Si IS at T favoured the adsorption of metabolic growth components [epidermal growth factor receptor (EGFR)], thereby inhibiting the development of primary glioblastomas. On the other hand, increments (%) in SKLU-1 cells proliferation did not correlate with microporosity (measured as values), yet two data clusters were identified, higher and lower data values, i.e., 22.8 <= % increment <= 39% (sigma(s) = 83, 220, or 343 m(2) g(-1)) and 6.9 <= % increment <= 14.2% (96 <= sigma(s) <= 266). The second group was composed by Ampandrandara, Sepetcikoyu, and Deiva Forest, generating surface sites that catalyze the over expression of activin A. So, the growth behaviour for both U251 and SKLU-1 cells was affected by Al at T via Al-for-Si IS if proceeded to a small degree. In all, however, the overall chemical composition lacked to serve as predictor for growth. Structural considerations supported the idea that controlled cell growth by sepiolite was not limited by the retention of small solutes at inner surfaces. Finally, whether variations in microporosity exerted changes in the cell proliferation behaviour was strongly dependent if the phyllosilicate was a clay mineral (sepiolite) or a clay (bentonite). (C) 2016 Elsevier B.V. All rights reserved. C1 [Cervini-Silva, Javiera] Univ Autonoma Metropolitana, Unidad Cuajimalpa, Dept Proc & Tecnol, Col Santa Fe Cuajimalpa, Cdmx, Mexico. [Cervini-Silva, Javiera] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA USA. [Cervini-Silva, Javiera] NASA, Astrobiol Inst, Washington, DC 20546 USA. [Teresa Ramirez-Apan, Maria] Univ Nacl Autonoma Mexico, Inst Quim, Lab Pruebas Biol, Ciudad Univ, Mexico City, DF, Mexico. [Kaufhold, Stephan; Ufer, Kristian] BGR, Stilleweg 2, D-30655 Hannover, Germany. [Palacios, Eduardo; del Angel, Paz; Montoya, Ascencion] Inst Mexicano Petr, Direcc Invest & Posgrad, Mexico City, DF, Mexico. [Gomez-Vidales, Virginia] Univ Nacl Autonoma Mexico, Inst Quim, Lab Resonancia Paramagnet Elect, Ciudad Univ, Mexico City, DF, Mexico. RP Cervini-Silva, J (reprint author), Univ Automoma Metropolitana, Dept Proc & Tecnol, Av Vasco de Quiroga 4871, Col Santa Fe Cuajimalpa 05348, Cdmx, Mexico. EM jcervini@correo.cua.uam.mx FU Universidad Autonoma Metropolitana Unidad Cuajimalpa [33678] FX The authors thank Natascha Schleuning (Bundesansalt fur Geowissenschaften and Rohstoffe, BGR) for technical assistance. This project was supported in part by the Universidad Autonoma Metropolitana Unidad Cuajimalpa (Grant No. 33678). NR 27 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-1317 EI 1872-9053 J9 APPL CLAY SCI JI Appl. Clay Sci. PD MAR 1 PY 2017 VL 137 BP 77 EP 82 DI 10.1016/j.clay.2016.11.032 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Mineralogy SC Chemistry; Materials Science; Mineralogy GA EJ1WX UT WOS:000393002300011 ER PT J AU Lawler, B Splitter, D Szybist, J Kaul, B AF Lawler, Benjamin Splitter, Derek Szybist, James Kaul, Brian TI Thermally Stratified Compression Ignition: A new advanced low temperature combustion mode with load flexibility SO APPLIED ENERGY LA English DT Article DE Low temperature combustion; Advanced combustion; HCCI; Heat release; Thermal stratification ID HIGH-EFFICIENCY; DURATION; ENGINES; RCCI AB A new advanced combustion mode is introduced, called Thermally Stratified Compression Ignition (TSCI), which uses direct water injection to control both the average temperature and the temperature distribution prior to ignition, thereby providing cycle -to -cycle control over the start and rate of heat release in Low Temperature Combustion (LTC). Experiments were conducted to fundamentally understand the effects of water injection on heat release in LTC. The results show that water injection retards the start of combustion due to the latent heat of vaporization of the injected water. Furthermore, for start of water injection timings between 20 and 70 degrees before top dead center, combustion is significantly elongated compared to without water injection. The 10-90% burn duration with 6.6 and 9.0 mg of water per cycle was 77% and 146% longer than without water injection, respectively. Direct water injection reduces the heat release rate by local evaporative cooling that results in a forced thermal stratification. Finally, the load limits with and without water injection were determined experimentally. Without water injection, the load range was 2.3-3.6 bar gross IMEP. By using water injection to control heat release, the load range in TSCI was 2.3-8.4 bar gross IMEP, which is a range expansion of over 350%. These results demonstrate that direct water injection can provide significant improvements to both controllability and the range of operability of LTC, thereby resolving the major challenges associated with HCCI. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Lawler, Benjamin] SUNY Stony Brook, Stony Brook, NY 11794 USA. [Splitter, Derek; Szybist, James; Kaul, Brian] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Lawler, B (reprint author), SUNY Stony Brook, Stony Brook, NY 11794 USA. EM benjamin.lawler@stonybrook.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC05-000R22725] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under contract number DE-AC05-000R22725. NR 58 TC 1 Z9 1 U1 10 U2 10 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD MAR 1 PY 2017 VL 189 BP 122 EP 132 DI 10.1016/j.apenergy.2016.11.034 PG 11 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EJ6RP UT WOS:000393346800010 ER PT J AU Hong, TZ Yan, D D'Oca, S Chen, CF AF Hong, Tianzhen Yan, Da D'Oca, Simona Chen, Chien-fei TI Ten questions concerning occupant behavior in buildings: The big picture SO BUILDING AND ENVIRONMENT LA English DT Article DE Occupant behavior; Behavior modeling; Building performance; Building simulation; Energy use; Interdisciplinary ID WINDOW OPENING BEHAVIOR; HOUSEHOLD ENERGY-CONSERVATION; ENVIRONMENTAL BEHAVIOR; THERMAL COMFORT; RESIDENTIAL BUILDINGS; CONCEPTUAL-FRAMEWORK; KNOWLEDGE DISCOVERY; PLANNED BEHAVIOR; OFFICE BUILDINGS; DNAS FRAMEWORK AB Occupant behavior has significant impacts on building energy performance and occupant comfort. However, occupant behavior is not well understood and is often oversimplified in the building life cycle, due to its stochastic, diverse, complex, and interdisciplinary nature. The use of simplified methods or tools to quantify the impacts of occupant behavior in building performance simulations significantly contributes to performance gaps between simulated models and actual building energy consumption. Therefore, it is crucial to understand occupant behavior in a comprehensive way, integrating qualitative approaches and data- and model-driven quantitative approaches, and employing appropriate tools to guide the design and operation of low-energy residential and commercial buildings that integrate technological and human dimensions. This paper presents ten questions, highlighting some of the most important issues regarding concepts, applications, and methodologies in occupant behavior research. The proposed questions and answers aim to provide insights into occupant behavior for current and future researchers, designers, and policy makers, and most importantly, to inspire innovative research and applications to increase energy efficiency and reduce energy use in buildings. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hong, Tianzhen; D'Oca, Simona] Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Yan, Da] Tsinghua Univ, Sch Architecture, Beijing 100084, Peoples R China. [Chen, Chien-fei] Univ Tennessee, Dept Sociol, 1520 Middle Dr, Knoxville, TN 37996 USA. RP Hong, TZ (reprint author), Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM thong@lbl.gov OI Hong, Tianzhen/0000-0003-1886-9137 FU United States Department of Energy [DE-AC02-05CH11231]; Engineering Research Center Program of the National Science Foundation; Department of Energy under NSF Award [EEC-1041877]; Center for Ultra wide-area Resilient Electric Energy Transmission Networks (CUR-ENT) Industry Partnership Program FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy of the United States Department of Energy under Contract No. DE-AC02-05CH11231. It was also supported in part by the Engineering Research Center Program of the National Science Foundation and the Department of Energy under NSF Award Number EEC-1041877 and the Center for Ultra wide-area Resilient Electric Energy Transmission Networks (CUR-ENT) Industry Partnership Program. This work is also part of the research activities of the International Energy Agency Energy in Buildings and Communities Program Annex 66: Definition and Simulation of Occupant Behavior in Buildings. Some discussions benefit from the broader activities conducted in Annex 66. NR 130 TC 0 Z9 0 U1 7 U2 7 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-1323 EI 1873-684X J9 BUILD ENVIRON JI Build. Environ. PD MAR PY 2017 VL 114 BP 518 EP 530 DI 10.1016/j.buildenv.2016.12.006 PG 13 WC Construction & Building Technology; Engineering, Environmental; Engineering, Civil SC Construction & Building Technology; Engineering GA EJ5IA UT WOS:000393249800042 ER PT J AU Djaka, KS Villani, A Toupin, V Capolungo, L Berbenni, S AF Djaka, Komlan Senam Villani, Aurelien Toupin, Vincent Capolungo, Laurent Berbenni, Stephan TI Field Dislocation Mechanics for heterogeneous elastic materials: A numerical spectral approach SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE Dislocation mechanics; Heterogeneous media; Elastic fields; Spectral method; FFT; Numerical algorithms ID FAST FOURIER-TRANSFORMS; FFT-BASED HOMOGENIZATION; ACCURATE LOCAL-FIELDS; NONLINEAR COMPOSITES; CIRCULAR INCLUSION; EDGE DISLOCATION; FINITE STRAINS; MODEL; STRESSES; SCHEME AB Spectral methods using Fast Fourier Transform (FFT) algorithms have recently seen a surge in interest in the mechanics of materials community. The present contribution addresses the critical question of determining accurate local mechanical fields using FFT methods without artificial fluctuations arising from materials and defects induced discontinuities. Precisely, the present work introduces a numerical approach based on intrinsic discrete Fourier transforms for the simultaneous treatment of material discontinuities arising from the presence of dislocations and from elastic stiffness heterogeneities. To this end, the elasto-static equations of the field dislocation mechanics theory for periodic heterogeneous materials are numerically solved with FFT in the case of dislocations in proximity of inclusions of varying stiffness. An optimal intrinsic discrete Fourier transform method is sought based on two distinct schemes. A centered finite difference scheme for differential rules are used for numerically solving the Poisson-type equation in the Fourier space, while centered finite differences on a rotated grid is chosen for the computation of the modified Fourier Green's operator associated with the Lippmann Schwinger-type equation. By comparing different methods with analytical solutions for an edge dislocation in a composite material, it is found that the present spectral method is accurate, devoid of any numerical oscillation, and efficient even for an infinite phase elastic contrast like a hole embedded in a matrix containing a dislocation. The present FFT method is then used to simulate physical cases such as the elastic fields of dislocation dipoles located near the matrix/inclusion interface in a 2D composite material and the ones due to dislocation loop distributions surrounding cubic inclusions in 3D composite material. In these configurations, the spectral method allows investigating accurately the elastic interactions and image stresses due to dislocation fields in the presence of elastic inhomogeneities. (C) 2016 Elsevier B.V. All rights reserved. C1 [Djaka, Komlan Senam; Toupin, Vincent; Berbenni, Stephan] Univ Lorraine, CNRS UMR 7239, Lab Etud Microstruct & Mecan Mat, F-57045 Metz 1, France. [Villani, Aurelien] Ecole Mines St Etienne, CNRS UMR 5307, 158 Cours Fauriel, F-42023 St Etienne, France. [Capolungo, Laurent] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87544 USA. RP Berbenni, S (reprint author), Univ Lorraine, CNRS UMR 7239, Lab Etud Microstruct & Mecan Mat, F-57045 Metz 1, France. EM Stephane.Berbenni@univ-lorraine.fr FU French State through the National Research Agency [ANR-11-LABX-0008-01]; Region Lorraine FX This work is supported by the French State through the National Research Agency under the program Investment in the future (Labex DAMAS referenced as ANR-11-LABX-0008-01) and the Region Lorraine. NR 52 TC 1 Z9 1 U1 5 U2 5 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0045-7825 EI 1879-2138 J9 COMPUT METHOD APPL M JI Comput. Meth. Appl. Mech. Eng. PD MAR 1 PY 2017 VL 315 BP 921 EP 942 DI 10.1016/j.cma.2016.11.036 PG 22 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA EJ5FU UT WOS:000393243900041 ER PT J AU Gomez, SP Sobolik, SR Matteo, EN Taha, MR Stormont, JC AF Gomez, Steven P. Sobolik, Steve R. Matteo, Edward N. Taha, Mahmoud Reda Stormont, John C. TI Investigation of wellbore microannulus permeability under stress via experimental wellbore mock-up and finite element modeling SO COMPUTERS AND GEOTECHNICS LA English DT Article DE Wellbore; Microannulus; Numerical model; CO2 sequestration; Fracture; Joint model ID GEOLOGIC SEQUESTRATION; OPERATIONS; CEMENT; WELLS; FLOW; CO2 AB This research aims to describe the microannulus region of the cement sheath-steel casing interface in terms of its compressibility and permeability. A wellbore system mock-up was used for lab-scale testing, and was subjected to confining and casing pressures in a pressure vessel while measuring gas flow along the specimen's axis. The flow was interpreted as the hydraulic aperture of the microannuli. Numerical joint models were used to calculate stress and displacement conditions of the microannulus region, where the mechanical stiffness and hydraulic aperture were altered in response to the imposed stress state and displacement across the joint interface. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Gomez, Steven P.; Taha, Mahmoud Reda; Stormont, John C.] Univ New Mexico, Dept Civil Engn, Albuquerque, NM 87131 USA. [Gomez, Steven P.; Sobolik, Steve R.; Matteo, Edward N.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Gomez, SP (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM spgomez@sandia.gov FU U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) [DEFE0009562]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000, SAND2016-4456J] FX We thank the anonymous reviewers for their constructive feedback. We also would like to thank Chris Jones of Sandia National Laboratories for his careful review of the work. The contributions of all reviewers have greatly improved the communication of results. This material is based upon work supported by the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) under Grant Number DEFE0009562. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND2016-4456J. NR 28 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0266-352X EI 1873-7633 J9 COMPUT GEOTECH JI Comput. Geotech. PD MAR PY 2017 VL 83 BP 168 EP 177 DI 10.1016/j.compgeo.2016.10.001 PG 10 WC Computer Science, Interdisciplinary Applications; Engineering, Geological; Geosciences, Multidisciplinary SC Computer Science; Engineering; Geology GA EJ5IU UT WOS:000393252300016 ER PT J AU Mu, YT Chen, L He, YL Kang, QJ Tao, WQ AF Mu, Yu-Tong Chen, Li He, Ya-Ling Kang, Qin-Jun Tao, Wen-Quan TI Nucleate boiling performance evaluation of cavities at mesoscale level SO INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER LA English DT Article DE Lattice Boltzmann method; Nucleate boiling; Conjugated heat transfer; Cavity shape; Multi-relaxation-time (MRT) ID LATTICE BOLTZMANN METHODS; CHANGE HEAT-TRANSFER; NUMERICAL-SIMULATION; BUBBLE NUCLEATION; MICROSCALE LEVEL; MULTIPHASE FLOW; DENSITY RATIO; SURFACES; LIQUID; MODEL AB Nucleate boiling heat transfer (NBHT) from enhanced structures is an effective way to dissipate high heat flux. In the present study, a 3D multi-relaxation-time (MRT) phase-change lattice Boltzmann method in conjunction with conjugated heat transfer treatment is proposed and then applied to the study of cavities behaviours for nucleation on roughened surfaces for an entire ebullition cycle without introducing any artificial disturbance. The bubble departure diameter, departure frequency and total boiling heat transfer rate are also explored. It is demonstrated that the cavity shapes show significant influence on the features of NBHT. The total heat transfer rate increases with the cavity mouth and cavity base area while decreases with the increase in cavity bottom wall thickness. The cavity with low wetting can enhance the heat transfer and improve the bubble release frequency. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Mu, Yu-Tong; Chen, Li; He, Ya-Ling; Tao, Wen-Quan] Xi An Jiao Tong Univ, Sch Energy & Power Engn, Key Lab Thermofluid Engn & Sci, MOE, Xian 710049, Shaanxi, Peoples R China. [Kang, Qin-Jun] Los Alamos Natl Lab, Computat Earth Sci Grp EES 16, Los Alamos, NM USA. RP Tao, WQ (reprint author), Xi An Jiao Tong Univ, Sch Energy & Power Engn, Key Lab Thermofluid Engn & Sci, MOE, Xian 710049, Shaanxi, Peoples R China. EM wqtao@mail.xjtu.edu.cn FU Key Project of the National Natural Science Foundation of China [51136004, 51406145] FX This work is supported by the Key Project of the National Natural Science Foundation of China (51136004) and (51406145). NR 50 TC 1 Z9 1 U1 6 U2 6 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0017-9310 EI 1879-2189 J9 INT J HEAT MASS TRAN JI Int. J. Heat Mass Transf. PD MAR PY 2017 VL 106 BP 708 EP 719 DI 10.1016/j.ijheatmasstransfer.2016.09.058 PG 12 WC Thermodynamics; Engineering, Mechanical; Mechanics SC Thermodynamics; Engineering; Mechanics GA EJ2BN UT WOS:000393015000058 ER PT J AU Sun, GY Hewson, JC Lignell, DO AF Sun, Guangyuan Hewson, John C. Lignell, David O. TI Evaluation of stochastic particle dispersion modeling in turbulent round jets SO INTERNATIONAL JOURNAL OF MULTIPHASE FLOW LA English DT Article DE Jet; Particle dispersion; One dimensional turbulence; ODT ID ONE-DIMENSIONAL TURBULENCE; LARGE-EDDY SIMULATION; NUMERICAL-SIMULATION; SHEAR FLOWS; FORMULATION; DIFFUSION; FLAMES; PREDICTION; BOUNDARY AB ODT (one-dimensional turbulence) simulations of particle-carrier gas interactions are performed in the jet flow configuration. Particles with different diameters are injected onto the centerline of a turbulent air jet. The particles are passive and do not impact the fluid phase. Their radial dispersion and axial velocities are obtained as functions of axial position. The time and length scales of the jet are varied through control of the jet exit velocity and nozzle diameter. Dispersion data at long times of flight for the nozzle diameter (7 mm), particle diameters (60 and 90 pm), and Reynolds numbers (10, 000-30, 000) are analyzed to obtain the Lagrangian particle dispersivity. Flow statistics of the ODT particle model are compared to experimental measurements. It is shown that the particle tracking method is capable of yielding Lagrangian prediction of the dispersive transport of particles in a round jet. In this paper, three particle-eddy interaction models (Type-I,-C, and-IC) are presented to examine the details of particle dispersion and particle-eddy interaction in jet flow. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Sun, Guangyuan; Lignell, David O.] Brigham Young Univ, 350 CB, Provo, UT 84602 USA. [Hewson, John C.] Sandia Natl Labs, Fire Sci & Technol Dept, POB 5800, Albuquerque, NM 87185 USA. RP Lignell, DO (reprint author), Brigham Young Univ, 350 CB, Provo, UT 84602 USA. EM gysungrad@gmail.com; jchewso@sandia.gov; davidlignell@byu.edu FU Defense Threat Reduction Agency [HDTRA-11-45031]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors acknowledge helpful discussions with Alan Kerstein. This work was supported by the Defense Threat Reduction Agency under Award Number HDTRA-11-45031. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lock-heed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 41 TC 0 Z9 0 U1 3 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0301-9322 EI 1879-3533 J9 INT J MULTIPHAS FLOW JI Int. J. Multiph. Flow PD MAR PY 2017 VL 89 BP 108 EP 122 DI 10.1016/j.ijmultiphaseflow.2016.10.005 PG 15 WC Mechanics SC Mechanics GA EJ1WY UT WOS:000393002400008 ER PT J AU Frontiere, N Raskin, CD Owen, JM AF Frontiere, Nicholas Raskin, Cody D. Owen, J. Michael TI CRKSPH - A Conservative Reproducing Kernel Smoothed Particle Hydrodynamics Scheme SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Hydrodynamics; Meshfree ID KELVIN-HELMHOLTZ INSTABILITIES; ARTIFICIAL VISCOSITY; GALAXY FORMATION; STRONG SHOCKS; SPH; SIMULATIONS; STABILITY; ALGORITHM; RECONSTRUCTION; DISSIPATION AB We present a formulation of smoothed particle hydrodynamics (SPH) that utilizes a first-order consistent reproducing kernel, a smoothing function that exactly interpolates linear fields with particle tracers. Previous formulations using reproducing kernel (RK) interpolation have had difficulties maintaining conservation of momentum due to the fact the RK kernels are not, in general, spatially symmetric. Here, we utilize a reformulation of the fluid equations such that mass, linear momentum, and energy are all rigorously conserved without any assumption about kernel symmetries, while additionally maintaining approximate angular momentum conservation. Our approach starts from a rigorously consistent interpolation theory, where we derive the evolution equations to enforce the appropriate conservation properties, at the sacrifice of full consistency in the momentum equation. Additionally, by exploiting the increased accuracy of the RK method's gradient, we formulate a simple limiter for the artificial viscosity that reduces the excess diffusion normally incurred by the ordinary SPH artificial viscosity. Collectively, we call our suite of modifications to the traditional SPH scheme Conservative Reproducing Kernel SPH, or CRKSPH. CRKSPH retains many benefits of traditional SPH methods (such as preserving Galilean invariance and manifest conservation of mass, momentum, and energy) while improving on many of the shortcomings of SPH, particularly the overly aggressive artificial viscosity and zeroth-order inaccuracy. We compare CRKSPH to two different modern SPH formulations (pressure based SPH and compatibly differenced SPH), demonstrating the advantages of our new formulation when modeling fluid mixing, strong shock, and adiabatic phenomena. Published by Elsevier Inc. C1 [Frontiere, Nicholas] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Frontiere, Nicholas] Argonne Natl Lab, Div High Energy Phys, Lemont, IL 60439 USA. [Raskin, Cody D.; Owen, J. Michael] Lawrence Livermore Natl Lab, POB 383,L-38, Livermore, CA 94550 USA. RP Frontiere, N (reprint author), Univ Chicago, Dept Phys, Chicago, IL 60637 USA.; Frontiere, N (reprint author), Argonne Natl Lab, Div High Energy Phys, Lemont, IL 60439 USA. EM nfrontiere@uchicago.edu; raskin1@llnl.gov; mikeowen@llnl.gov FU Department of Energy Computational Science Graduate Fellowship (DOE-CSGF) program; University of Chicago; U.S. Department of Energy [DE-AC02-06CH11357, DE-AC52-07NA27344] FX NJF would like to acknowledge support from the Department of Energy Computational Science Graduate Fellowship (DOE-CSGF) program, in addition to support from the Nambu Fellowship provided by the University of Chicago. All work done by NJF at Argonne National Laboratory was supported under the U.S. Department of Energy Contract DE-AC02-06CH11357. In the case of CDR and JMO, this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. We would also like to acknowledge the many Bothans that died to bring us this information. NR 80 TC 0 Z9 0 U1 6 U2 6 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9991 EI 1090-2716 J9 J COMPUT PHYS JI J. Comput. Phys. PD MAR 1 PY 2017 VL 332 BP 160 EP 209 DI 10.1016/j.jcp.2016.12.004 PG 50 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EJ5IK UT WOS:000393250800010 ER PT J AU Romick, CM Aslam, TD AF Romick, Christopher M. Aslam, Tariq D. TI High-order shock-fitted detonation propagation in high explosives SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Numerical methods; Shock-fitting; Detonation; High explosives ID EFFICIENT IMPLEMENTATION; NUMERICAL-SIMULATION; SCHEMES; FLOWS; DYNAMICS; IDEAL; MODEL AB A highly accurate numerical shock and material interface fitting scheme composed of fifth-order spatial and third- or fifth-order temporal discretizations is applied to the two-dimensional reactive Euler equations in both slab and axisymmetric geometries. High rates of convergence are not typically possible with shock-capturing methods as the Taylor series analysis breaks down in the vicinity of discontinuities. Furthermore, for typical high explosive (HE) simulations, the effects of material interfaces at the charge boundary can also cause significant computational errors. Fitting a computational boundary to both the shock front and material interface (i.e. streamline) alleviates the computational errors associated with captured shocks and thus opens up the possibility of high rates of convergence for multi-dimensional shock and detonation flows. Several verification tests, including a Sedov blast wave, a Zel'dovich-von Neumann-Doring (ZND) detonation wave, and Taylor-Maccoll supersonic flow over a cone, are utilized to demonstrate high rates of convergence to nontrivial shock and reaction flows. Comparisons to previously published shock-capturing multi-dimensional detonations in a polytropic fluid with a constant adiabatic exponent (PF-CAE) are made, demonstrating significantly lower computational error for the present shock and material interface fitting method. For an error on the order of 10 m/s, which is similar to that observed in experiments, shock-fitting offers a computational savings on the order of 1000. In addition, the behavior of the detonation phase speed is examined for several slab widths to evaluate the detonation performance of PBX 9501 while utilizing the Wescott-Stewart-Davis (WSD) model, which is commonly used in HE modeling. It is found that the thickness effect curve resulting from this equation of state and reaction model using published values is dramatically more steep than observed in recent experiments. Utilizing the present fitting strategy, in conjunction with a nonlinear optimizer, a new set of reaction rate parameters improves the correlation of the model to experimental results. Finally, this new model is tested against two dimensional slabs as a validation test. (C) 2016 Elsevier Inc. All rights reserved. C1 [Romick, Christopher M.] Eureka Phys LLC, Washington, DC 20002 USA. [Aslam, Tariq D.] Los Alamos Natl Lab, Explos Sci & Shock Phys Div, Shock & Detonat Phys Grp M9, Los Alamos, NM 87545 USA. RP Romick, CM (reprint author), Eureka Phys LLC, Washington, DC 20002 USA. EM christopher.romick@gmail.com FU US Department of Energy; National Nuclear Security Administration FX The authors would like to thank B.L. Wescott for sharing his wide-ranging EOS code. The authors are also grateful to J.B. Bdzil for his thoughts throughout the development of this manuscript. Likewise, the authors are appreciative of cross-verification performed by C. Chiquete, as well as the experimental data for PBX 9501 shared by Si. Jackson and M. Short. This study was performed under the auspices of the US Department of Energy and the National Nuclear Security Administration. NR 38 TC 0 Z9 0 U1 3 U2 3 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9991 EI 1090-2716 J9 J COMPUT PHYS JI J. Comput. Phys. PD MAR 1 PY 2017 VL 332 BP 210 EP 235 DI 10.1016/j.jcp.2016.11.049 PG 26 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EJ5IK UT WOS:000393250800011 ER PT J AU Bayona, V Flyer, N Fornberg, B Barnett, GA AF Bayona, Victor Flyer, Natasha Fornberg, Bengt Barnett, Gregory A. TI On the role of polynomials in RBF-FD approximations: II. Numerical solution of elliptic PDEs SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Elliptic PDEs; RBF-FD; Polynomials; Polyharmonic splines; Runge's phenomenon; Meshless ID NAVIER-STOKES EQUATIONS; DRIVEN CAVITY FLOW; INTERPOLATION; BOUNDARY; SCHEME AB RBF-generated finite differences (RBF-FD) have in the last decade emerged as a very powerful and flexible numerical approach for solving a wide range of PDEs. We find in the present study that combining polyharmonic splines (PHS) with multivariate polynomials offers an outstanding combination of simplicity, accuracy, and geometric flexibility when solving elliptic equations in irregular (or regular) regions. In particular, the drawbacks on accuracy and stability due to Runge's phenomenon are overcome once the RBF stencils exceed a certain size due to an underlying minimization property. Test problems include the classical 2-D driven cavity, and also a 3-D global electric circuit problem with the earth's irregular topography as its bottom boundary. The results we find are fully consistent with previous results for data interpolation. (C) 2016 Elsevier Inc. All rights reserved. C1 [Bayona, Victor] Univ Bath, Dept Math Sci, Bath BA2 7AY, Avon, England. [Flyer, Natasha] Natl Ctr Atmospher Res, Inst Math Appl Geosci, Boulder, CO 80305 USA. [Fornberg, Bengt] Univ Colorado, Dept Appl Math, Boulder, CO 80309 USA. [Barnett, Gregory A.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Bayona, V (reprint author), Univ Bath, Dept Math Sci, Bath BA2 7AY, Avon, England. EM victor.bayona.revilla@gmail.com; flyer@ucar.edu; fornberg@colorado.edu; gabarnettjr@gmail.com FU NSF; Advanced Study Program at the National Center for Atmospheric Research FX The National Center for Atmospheric Research is sponsored by the NSF. Victor Bayona was a post-doctoral fellow funded by the Advanced Study Program at the National Center for Atmospheric Research during the majority of this work. NR 27 TC 0 Z9 0 U1 0 U2 0 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9991 EI 1090-2716 J9 J COMPUT PHYS JI J. Comput. Phys. PD MAR 1 PY 2017 VL 332 BP 257 EP 273 DI 10.1016/j.jcp.2016.12.008 PG 17 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EJ5IK UT WOS:000393250800013 ER PT J AU Gao, Y Zhou, M Wang, HY Ji, C Whiteley, CE Edgar, JH Liu, HZ Ma, YZ AF Gao, Yang Zhou, Mi Wang, Haiyan Ji, Cheng Whiteley, C. E. Edgar, J. H. Liu, Haozhe Ma, Yanzhang TI The high-pressure compressibility of B12P2 SO JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS LA English DT Article ID X-RAY-DIFFRACTION; BORON-RICH SOLIDS; CRYSTALS; SUBPHOSPHIDE; EQUATION; B12AS2; STATE AB In situ high pressure synchrotron X-ray diffraction measurements were performed on icosahedral boron phosphide (B12P2) to 43.2 GPa. No structural phase transition occurs over this pressure range. The bulk modulus of B12P2 is K-OT = 207 +/- 7 GPa with pressure derivative of K'(OT) = 6.6 +/- 0.8. The structure is most compressible along the chain formed by phosphorus and boron atoms in the crystal structure. It is believed that the compressibility of boron-rich compounds at close to ambient pressure is determined by the boron icosahedral structure, while the inclusive atoms (both boron and non-boron) between the icosahedra determine the high-pressure compressibility and structure stability. C1 [Gao, Yang; Zhou, Mi; Wang, Haiyan; Ma, Yanzhang] Texas Tech Univ, Dept Mech Engn, Lubbock, TX 79409 USA. [Zhou, Mi] Jilin Univ, Dept Phys, Changchun 130012, Peoples R China. [Wang, Haiyan] Zhengzhou Univ Light Ind, Sch Phys & Elect Engn, Zhengzhou 450002, Peoples R China. [Ji, Cheng] Argonne Natl Lab, Adv Photon Source, High Pressure Synerget Consortium, 9700 S Cass Ave,Bldg 401, Lemont, IL 60439 USA. [Whiteley, C. E.; Edgar, J. H.] Kansas State Univ, Dept Chem Engn, Manhattan, KS 66506 USA. [Liu, Haozhe] Ctr High Pressure Sci & Technol Adv Res, Changchun 130015, Peoples R China. RP Ma, YZ (reprint author), Texas Tech Univ, Dept Mech Engn, Lubbock, TX 79409 USA. EM y.ma@ttu.edu FU National Science Foudation [DMR1431570]; Defense Advanced Research Project Agency [W31P4Q-13-1-0010]; Army Research Office [W911NF-09-1-0001]; Department of Energy [GEGF001846] FX The authors thank the gas loading assistant and technical support by Dr. Surgey Tkachev at GESE CARS in APS, ANL. This research is supported by National Science Foudation (DMR1431570, program manager, John Schlueter), Defense Advanced Research Project Agency (W31P4Q-13-1-0010, program manager, Judah Goldwasser), and Army Research Office (W911NF-09-1-0001, program manager, David Stepp and Suveen Mathaudhu). This research is also supported by Department of Energy Grant No. GEGF001846. NR 34 TC 0 Z9 0 U1 5 U2 5 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0022-3697 EI 1879-2553 J9 J PHYS CHEM SOLIDS JI J. Phys. Chem. Solids PD MAR PY 2017 VL 102 BP 21 EP 26 DI 10.1016/j.jpcs.2016.11.002 PG 6 WC Chemistry, Multidisciplinary; Physics, Condensed Matter SC Chemistry; Physics GA EJ0KL UT WOS:000392897200003 ER PT J AU Reinke, ML AF Reinke, M. L. TI Heat flux mitigation by impurity seeding in high-field tokamaks SO NUCLEAR FUSION LA English DT Article DE tokamaks; impurities; detachment; radiative divertor ID DIVERTORS AB The ability for tokamaks to exhaust power in the boundary via impurity radiation is explored using empirical scalings and a simple 0D exhaust model, focusing on the scaling with toroidal field and major radius. By combining a scaling for the heat flux width and the L-H threshold power, the parallel heat flux in the SOL is shown to scale strongly with magnetic field, q(parallel to) similar to B-T(2.52) while having little to no scaling with machine size, q(parallel to) similar to R-0.16. Despite the increased heat flux at high field, it is shown that target temperatures relevant to detachment can be reached with finite main- ion dilution for a variety of impurity seeding gases, although non- equilibrium ionization balance is required in most cases. The necessary impurity fractions are estimated to scale like f(Z) similar to (BTR1.33)-R-0.88,a result that is facilitated by an increase in upstream temperature at high q(parallel to) relative to peaks in the impurity cooling-curves. This scaling indicates that for optimizing reactors, minimizing device size while maximizing toroidal field, an approach shown to be consistent with energy confinement scaling, will also maximize the feasibility of reaching detachment at the lowest dilution. Despite this, analysis suggests an increase in the impurity fractions relative to existing devices will be required to exhaust power in a reactor-scale tokamak, with validation of impurity radiation physics required before both simple and detailed models can make reliable predictions of absolute f(z). C1 [Reinke, M. L.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Reinke, ML (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM reinkeml@ornl.gov FU DOE [DE-AC05-00OR22725] FX This work benefited from a range of discussions surrounding the Taming the Flame workshop held by the Lorentz Center at Leiden University in September 2016. I would like to thank Professor Rob Goldston and Jacob Schwartz (Princeton University) and Professor Bruce Lipschultz (University of York) for many useful discussion on this topic, along with motivating conversations with Dr. Robert Mumgaard (MIT) and Dr. Daniel Brunner (MIT). This work supported by DOE contract: DE-AC05-00OR22725. NR 31 TC 0 Z9 0 U1 9 U2 9 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD MAR PY 2017 VL 57 IS 3 AR 034004 DI 10.1088/1741-4326/aa5145 PG 7 WC Physics, Fluids & Plasmas SC Physics GA EK4LN UT WOS:000393898300001 ER PT J AU Checchin, M Martinello, M Grassellino, A Romanenko, A Zasadzinski, JF AF Checchin, M. Martinello, M. Grassellino, A. Romanenko, A. Zasadzinski, J. F. TI Electron mean free path dependence of the vortex surface impedance SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article DE RF superconductivity; vortex; vortex dynamics; vortex dissipation; mean free path dependence ID TYPE-2 SUPERCONDUCTORS; II SUPERCONDUCTORS; PINNING FORCE; FLUX; VORTICES; NIOBIUM; MOTION; FIELD; RESISTANCE; DYNAMICS AB In the present study the radio-frequency complex response of trapped vortices in superconductors is calculated and compared to experimental data previously published. The motion equation for a magnetic flux line is solved assuming a bi-dimensional and mean-free-path-dependent Lorentzian-shaped pinning potential. The resulting surface resistance shows the unprecedented bell-shaped trend as a function of the mean-free-path observed in our previous experimental work. We demonstrate that such bell-shaped trend of the surface resistance as a function of the mean-free-path may be described as the interplay of the two limiting regimes of the surface resistance, for low and large mean-free-path values: pinning and flux-flow regimes respectively. Since the possibility of defining the pinning potential at different locations from the surface and with different strengths, we discuss how the surface resistance is affected by different configurations of pinning sites. By tackling the frequency dependence of the surface resistance, we also demonstrate that the separation between pinning-and flux-flow-dominated regimes cannot be determined only by the depinning frequency. The dissipation regime can be tuned either by acting on the frequency or on the mean-free-path value. C1 [Checchin, M.; Martinello, M.; Grassellino, A.; Romanenko, A.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Checchin, M.; Martinello, M.; Zasadzinski, J. F.] IIT, Dept Phys, Chicago, IL 60616 USA. RP Checchin, M (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.; Checchin, M (reprint author), IIT, Dept Phys, Chicago, IL 60616 USA. EM checchin@fnal.gov FU United States Department of Energy, Offices of High Energy and Nuclear Physics; DOE HEP Early Career grant; DOE NP Early Career grant; United States Department of Energy [DE-AC02-07CH11359] FX The authors want to acknowledge Professor. Y. Shilnov and Professor A Gurevich for their important suggestions and corrections. This work was supported by the United States Department of Energy, Offices of High Energy and Nuclear Physics and by the DOE HEP Early Career grant of Dr. A. Grassellino, and DOE NP Early Career grant of Dr A Romanenko. Fermilab is operated by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. NR 41 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD MAR PY 2017 VL 30 IS 3 AR 034003 DI 10.1088/1361-6668/aa5297 PG 12 WC Physics, Applied; Physics, Condensed Matter SC Physics GA EK5VK UT WOS:000393994000001 ER PT J AU Conway, ZA Ge, M Iwashita, Y AF Conway, Z. A. Ge, M. Iwashita, Y. TI Instrumentation for localized superconducting cavity diagnostics SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article DE superconducting cavities; instrumentation; diagnostics; second sound; temperature mapping; imaging ID LIQUID-HELIUM; 2ND SOUND; THERMOMETRY AB Superconducting accelerator cavities are now routinely operated at levels approaching the theoretical limit of niobium. To achieve these operating levels more information than is available from the RF excitation signal is required to characterize and determine fixes for the sources of performance limitations. This information is obtained using diagnostic techniques which complement the analysis of the RF signal. In this paper we describe the operation and select results from three of these diagnostic techniques: the use of large scale thermometer arrays, second sound wave defect location and high precision cavity imaging with the Kyoto camera. C1 [Conway, Z. A.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Ge, M.] Cornell Lab Accelerator Based Sci & Educ, Ithaca, NY 14853 USA. [Iwashita, Y.] Kyoto Univ, Gokasho Uji, Kyoto 6110011, Japan. RP Conway, ZA (reprint author), Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. EM zconway@anl.gov FU US Department of Energy, Office of Science, Office of Nuclear Physics and High-Energy Physics [DE-AC02-76CH03000, DE-AC02-06CH11357] FX We are thankful for Hasan Padmasee's and Dmitri Sergatskov's help in preparation of several figures in this manuscript. Much gratitude goes to Sasha Plastun for conversations about the presentation of this paper's content. This material is based upon work supported by the US Department of Energy, Office of Science, Office of Nuclear Physics and High-Energy Physics, under Contract No. DE-AC02-76CH03000 and DE-AC02-06CH11357. This research used resources of ANL's ATLAS facility which is a DOE Office of Science User Facility. NR 55 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD MAR PY 2017 VL 30 IS 3 AR 034002 DI 10.1088/1361-6668/30/3/034002 PG 18 WC Physics, Applied; Physics, Condensed Matter SC Physics GA EK4MG UT WOS:000393900300001 ER PT J AU Mo, KF Heredia-Langner, A Fraga, CG AF Mo, Kai-For Heredia-Langner, Alejandro Fraga, Carlos G. TI Evaluating and modeling the effects of surface sampling factors on the recovery of organic chemical attribution signatures using the accelerated diffusion sampler and solvent extraction SO TALANTA LA English DT Article DE Solid phase micro-extraction; Experimental design; Statistical analysis; Chemical threat agents; Impurity profiling; Chemical forensics ID SOLID-PHASE MICROEXTRACTION; ORGANOPHOSPHORUS COMPOUNDS; NERVE-AGENT; PRECURSOR AB In this study, an experimental design matrix was created and executed to test the effects of various real-world factors on the ability of (1) the accelerated diffusion sampler with solid phase micro-extraction (ADS-SPME) and (2) solvent extraction to capture organic chemical attribution signatures (CAS) from dimethyl methylphosphonate (DMMP) spiked onto painted wall board (PWB) surfaces. The DMMP CAS organic impurities sampled by ADS-SPME and solvent extraction were analyzed by gas chromatography/mass spectrometry (GC/MS). The number of detected DMMP CAS impurities and their respective GC/MS peak areas were determined as a function of DMMP stock, DMMP spiked volume, exposure time, SPME sampling time, and ADS headspace pressure. Based on the statistical analysis of experimental results, several general conclusions are made: (1) the amount of CAS impurity detected using ADS-SPME and GC/MS was most influenced by spiked volume, stock, and ADS headspace pressure, (2) reduced ADS headspace pressure increased the amount of detected CAS impurity, as measured by GC/MS peak area, by up to a factor of 1.7-1.9 compared to ADS at ambient headspace pressure, (3) the ADS had no measurable effect on the number of detected DMMP impurities, that is, ADS (with and without reduced pressure) had no practical effect on the DMMP impurity profile collected from spiked PWB, and (4) solvent extraction out performed ADS-SPME in terms of consistently capturing all or most of the targeted DMMP impurities from spiked PWB. C1 [Mo, Kai-For; Heredia-Langner, Alejandro; Fraga, Carlos G.] Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. RP Fraga, CG (reprint author), Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. EM carlos.fraga@pnnl.gov FU Science and Technology Directorate, U.S. Department of Homeland Security [HSHQPM-11-X-00040] FX We thank G.S. Groenewold from Idaho National Laboratory for the ADS and Torion Inc for the ADS handle. Funding for this work was provided by the Science and Technology Directorate, U.S. Department of Homeland Security, under contract HSHQPM-11-X-00040. NR 21 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-9140 EI 1873-3573 J9 TALANTA JI Talanta PD MAR 1 PY 2017 VL 164 BP 92 EP 99 DI 10.1016/j.talanta.2016.11.016 PG 8 WC Chemistry, Analytical SC Chemistry GA EJ5FY UT WOS:000393244400014 PM 28108000 ER PT J AU Brown, NR Worrall, A Todosow, M AF Brown, Nicholas R. Worrall, Andrew Todosow, Michael TI Impact of thermal spectrum small modular reactors on performance of once-through nuclear fuel cycles with low-enriched uranium SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Small modular reactor; Fuel cycle performance; Evaluation and screening; Neutron leakage ID SYSTEMS AB Small modular reactors (SMRs) may offer potential benefits relative to large light water reactors, such as enhanced flexibility in deployment and operation. However, it is vital to understand the holistic impact of SMRs on nuclear fuel cycle performance. The focus of this paper is the fuel cycle impacts of light water SMRs in a once-through fuel cycle with low-enriched uranium fuel. A key objective of this paper is to describe preliminary neutronics and fuel cycle analyses conducted in support of the US Department of Energy, Office of Nuclear Energy, Fuel Cycle Options Campaign. The hypothetical light water SMR example case considered in these preliminary scoping studies is a "cartridge type" one-batch core with slightly less than 5.0% enrichment. The high-level issues identified and preliminary scoping calculations in this paper are intended to inform decision makers regarding potential fuel cycle impacts of one-batch thermal-spectrum SMRs. In particular, this paper highlights the impact of increased neutron leakage and a reduced number of batches on the achievable burnup of the reactor. Fuel cycle performance metrics for the simplified example SMR analyzed herein are compared with those for a conventional three-batch light water reactor (LWR) in the following areas: nuclear waste management, environmental impact, and resource utilization. The metrics performance for such an SMR is degraded for the mass of spent nuclear fuel and high-level waste disposed of per energy generated, mass of depleted uranium disposed of per energy generated, land use per energy generated, and carbon emissions per energy generated. Finally, it is noted that the features of some SMR designs impact three main aspects of fuel cycle performance: (1) small cores, which mean high leakage (there is a radial and an axial component); (2) a heterogeneous core and extensive use of control rods and burnable poisons; and (3) single-batch cores. But not all SMR designs have all of these traits. The approach used in this study is an example bounding case, and not all SMRs may be impacted to the same extent. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Brown, Nicholas R.; Worrall, Andrew] Oak Ridge Natl Lab, Oak Ridge, IN 37830 USA. [Todosow, Michael] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Brown, NR (reprint author), Oak Ridge Natl Lab, Oak Ridge, IN 37830 USA. EM brownnr@ornl.gov FU US Department of Energy, Office of Nuclear Energy, Fuel Cycle Options Campaign FX Jeff Powers and Ben Betzler are gratefully acknowledged for their excellent internal review comments. Comments and questions from Greg Borza of Holtec International are greatly appreciated. The authors also thank the two anonymous reviewers for their comments. This work was supported by the US Department of Energy, Office of Nuclear Energy, Fuel Cycle Options Campaign. The Fuel Cycle Options Campaign SMR activity was led by Brent Dixon at Idaho National Laboratory. NR 22 TC 0 Z9 0 U1 6 U2 6 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD MAR PY 2017 VL 101 BP 166 EP 173 DI 10.1016/j.anucene.2016.11.003 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EI8OU UT WOS:000392767800018 ER PT J AU Hu, R AF Hu, Rui TI A fully-implicit high-order system thermal-hydraulics model for advanced non-LWR safety analyses SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE High-order; Fully-implicit; FEM; System thermal-hydraulics ID FLOW AB An advanced system analysis tool is being developed for advanced reactor safety analysis. This paper describes the underlying physics and numerical models used in the code, including the governing equations, the stabilization schemes, the high-order spatial and temporal discretization schemes, and the Jacobian Free Newton Krylov solution method. The effects of the spatial and temporal discretization schemes are investigated. Additionally, a series of verification test problems are presented to confirm the high-order schemes. It is demonstrated that the developed system thermal-hydraulics model can be strictly verified with the theoretical convergence rates, and that it performs very well for a wide range of flow problems with high accuracy, efficiency, and minimal numerical diffusions. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hu, Rui] Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Hu, R (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM rhu@anl.gov FU U.S. DOE Office of Nuclear Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program; Argonne, a U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX This work is supported by U.S. DOE Office of Nuclear Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. NR 18 TC 0 Z9 0 U1 4 U2 4 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD MAR PY 2017 VL 101 BP 174 EP 181 DI 10.1016/j.anucene.2016.11.004 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EI8OU UT WOS:000392767800019 ER PT J AU Hart, SWD Maldonado, GI AF Hart, Shane W. D. Maldonado, G. Ivan TI Implementation of the direct S(alpha, beta) method in the KENO Monte Carlo code SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Monte Carlo; Direct S(alpha, beta); Thermal scattering; KENO ID SCALE AB The Monte Carlo code KENO contains thermal scattering data for a wide variety of thermal moderators. These data are processed from Evaluated Nuclear Data Files (ENDF) by AMPX and stored as double differential probability distribution functions. The method examined in this paper uses S(alpha, beta) probability distribution functions derived from the ENDF data files directly instead of being converted to double differential cross sections. This allows the size of the cross section data on the disk to be reduced substantially amount. KENO has also been updated to allow interpolation in temperature on these data so that problems can be run at any temperature. Results are shown for several simplified problems for a variety of moderators. hi addition, benchmark models based on the KRITZ reactor in Sweden were run, and the results are compared with the previous versions of KENO without the direct S(alpha, beta) method. Results from the direct S(alpha, beta) method compare favorably with the original results obtained using the double differential cross sections. Sampling the data increases the run-time of the Monte Carlo calculation, but memory usage is decreased substantially. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hart, Shane W. D.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Maldonado, G. Ivan] Univ Tennessee, Knoxville, TN 37996 USA. RP Hart, SWD (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM hartsw@ornl.gov; imaldona@utk.edu FU U.S. Department of Energy Nuclear Criticality Safety Program FX The work documented in this paper was performed with support from the U.S. Department of Energy Nuclear Criticality Safety Program. NR 11 TC 0 Z9 0 U1 0 U2 0 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD MAR PY 2017 VL 101 BP 270 EP 277 DI 10.1016/j.anucene.2016.11.019 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EI8OU UT WOS:000392767800028 ER PT J AU Betzler, BR Powers, JJ Worrall, A AF Betzler, Benjamin R. Powers, Jeffrey J. Worrall, Andrew TI Molten salt reactor neutronics and fuel cycle modeling and simulation with SCALE SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Molten salt reactors; Fuel cycle; Depletion; Salt treatment; Salt separations ID BREEDER REACTOR; CORE PHYSICS; DYNAMICS; PERFORMANCE; SYSTEMS; CODE; MSR AB Current interest in advanced nuclear energy and molten salt reactor (MSR) concepts has enhanced interest in building the tools necessary to analyze these systems. A Python script known as ChemTriton has been developed to simulate equilibrium MSR fuel cycle performance by modeling the changing isotopic composition of an irradiated fuel salt using SCALE for neutron transport and depletion calculations. Improved capabilities in ChemTriton include a generic geometry capable of modeling multi-zone and multi-fluid systems, enhanced time-dependent feed and separations, and a critical concentration search. Although more generally applicable, the capabilities developed to date art illustrated in this paper in three applied problems: (1) simulating the startup of a thorium-based MSR fuel cycle (a likely scenario requires the first of these MSRs to be started without available U-233); (2) determining the effect of the removal of different fission products on MSR operations; and (3) obtaining the equilibrium concentration of a mixed oxide light-water reactor fuel in a two-stage fuel cycle with a sodium fast reactor. The third problem is chosen to demonstrate versatility in an application to analyze the fuel cycle of a non-MSR system. In the first application, the initial fuel salt compositions fueled with different sources of fissile material are made feasible after (1) removing the associated nonfissile actinides after much of the initial fissile isotopes have burned and (2) optimizing the thorium concentration to maintain a critical configuration without significantly reducing breeding capability. In the second application, noble metal, volatile gas, and rare earth element fission products are shown to have a strong negative effect on criticality in a uranium-fueled thermal-spectrum MSR; their removal significantly increases core lifetime (by 30%) and fuel utilization. In the third application, the fuel of a mixed-oxide light-water reactor approaches an equilibrium composition after 20 depletion steps, demonstrating the potential for the longer time scales required to achieve equilibrium for solid-fueled systems over liquid fuel systems. This time to equilibrium can be reduced by starting with an initial fuel composition closer to that of the equilibrium fuel, reducing the need to handle time-dependent fuel compositions. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Betzler, Benjamin R.; Powers, Jeffrey J.; Worrall, Andrew] Oak Ridge Natl Lab, Bldg 5700,Room J301,Mail Stop 6172, Oak Ridge, TN 37831 USA. RP Betzler, BR (reprint author), Oak Ridge Natl Lab, Bldg 5700,Room J301,Mail Stop 6172, Oak Ridge, TN 37831 USA. EM betzlerbr@ornl.gov OI Powers, Jeffrey/0000-0003-3653-3880 FU Fuel Cycles Options Campaign of the Fuel Cycle Technologies initiative of the US Department of Energy Office of Nuclear Energy; US Department of Energy [DE-AC05-00OR22725] FX This work has been funded by the Fuel Cycles Options Campaign of the Fuel Cycle Technologies initiative of the US Department of Energy Office of Nuclear Energy. This manuscript has been authored by employees of Oak Ridge National Laboratory, managed by UT-Battelle LLC under US Department of Energy contract DE-AC05-00OR22725. NR 64 TC 0 Z9 0 U1 14 U2 14 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD MAR PY 2017 VL 101 BP 489 EP 503 DI 10.1016/j.anucene.2016.11.040 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EI8OU UT WOS:000392767800051 ER PT J AU Yi, WY Yang, KL Ye, JS Long, Y Ke, J Ou, HS AF Yi, Wenying Yang, Kunliang Ye, Jinshao Long, Yan Ke, Jing Ou, Huase TI Triphenyltin degradation and proteomic response by an engineered Escherichia coli expressing cytochrome P450 enzyme SO ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY LA English DT Article DE Organotin; Bacillus thuringiensis; Gene clone; Proteomics; ITRAQ ID C-H AMINATION; BACILLUS-THURINGIENSIS; STRUCTURAL BASIS; BIODEGRADATION; BIOSORPTION; PATHWAY; METABOLISM; ORGANOTIN; MECHANISM AB Although triphenyltin (TPT) degradation pathway has been determined, information about the enzyme and protein networks involved was severely limited. To this end, a cytochrome P450 hydroxylase (CYP450) gene from Bacillus thuringiensis was cloned and expressed in Escherichia coil BL21 (DE3), namely E. coil pET32aCYP450, whose dosage at 1 g L-1 could degrade 54.6% TPT at 1 mg L-1 within 6 d through attacldng the carbon-tin bonds of TPT by CYP45a Sequence analysis verified that the CYP450 gene had a 1214 bp open reading frame, encoding a protein with 404 amino acids. Proteomic analysis determined that 60 proteins were significantly differentially regulated expression in E. coil pET32a-CYP450 after TPT degradation. The up regulated proteins enriched in a network related to transport, cell division, biosynthesis of amino acids and secondary metabolites, and microbial metabolism in diverse environments. The current findings demonstrated for the first time that P450 received electrons transferring from NADH could effectively cleave carbon-metal bonds. C1 [Yi, Wenying; Yang, Kunliang; Ye, Jinshao; Long, Yan; Ou, Huase] Jinan Univ, Sch Environm, Key Lab Environm Exposure & Hlth Guangzhou City, Guangzhou 510632, Guangdong, Peoples R China. [Ye, Jinshao; Ke, Jing] Lawrence Berkeley Natl Lab, Joint Genome Inst, Walnut Creek, CA 94598 USA. RP Ye, JS (reprint author), Jinan Univ, Sch Environm, Key Lab Environm Exposure & Hlth Guangzhou City, Guangzhou 510632, Guangdong, Peoples R China. EM jinshaoye@lbl.gov FU National Natural Science Foundation of China [21377047, 21577049]; Science and Technology Planning Project of Guangdong Province, China [2014A020216013, 2016A020222005] FX The authors would like to thank the National Natural Science Foundation of China (Nos. 21377047, 21577049), Science and Technology Planning Project of Guangdong Province, China (Nos. 2014A020216013, 2016A020222005) for their financial support. NR 43 TC 0 Z9 0 U1 20 U2 20 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0147-6513 EI 1090-2414 J9 ECOTOX ENVIRON SAFE JI Ecotox. Environ. Safe. PD MAR PY 2017 VL 137 BP 29 EP 34 DI 10.1016/j.ecoenv.2016.11.012 PG 6 WC Environmental Sciences; Toxicology SC Environmental Sciences & Ecology; Toxicology GA EI8VN UT WOS:000392786400004 PM 27907843 ER PT J AU Story, S Brigmon, RL AF Story, Sandra Brigmon, Robin L. TI Influence of triethyl phosphate on phosphatase activity in shooting range soil: Isolation of a zinc-resistant bacterium with an acid phosphatase SO ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY LA English DT Article DE Triethyl phosphate; Acid phosphatase; Heavy-metal soil contamination ID CONTAMINATED SUBSURFACE; MICROBIAL COMMUNITIES; HEAVY-METALS; LEAD; ENZYMES; URANIUM; BIOPRECIPITATION; PHYTOEXTRACTION; DEGRADATION; AMENDMENTS AB Phosphatase-mediated hydrolysis of organic phosphate may be a viable means of stabilizing heavy metals via precipitation as a metal phosphate in bioremediation applications. We investigated the effect of triethyl phosphate (TEP) on soil microbial-phosphatase activity in a heavy-metal contaminated soil. Gaseous TEP has been used at subsurface sites for bioremediation of organic contaminants but not applied in heavy-metal contaminated areas. Little is known about how TEP affects microbial activity in soils and it is postulated that TEP can serve as a phosphate source in nutrient-poor groundwater and soil/sediments. Over a 3-week period, TEP amendment to microcosms containing heavy-metal contaminated soil resulted in increased activity of soil acid-phosphatase and repression of alkaline phosphatase, indicating a stimulatory effect on the microbial population. A soil-free enrichment of microorganisms adapted to heavy-metal and acidic conditions was derived from the TEP-amended soil microcosms using TEP as the sole phosphate source and the selected microbial consortium maintained a high acid-phosphatase activity with repression of alkaline phosphatase. Addition of 5 mM zinc to soil-free microcosms had little effect on acid phosphatase but inhibited alkaline phosphatase. One bacterial member from the consortium, identified as Burkholderia cepacia sp., expressed an acid-phosphatase activity uninhibited by high concentrations of zinc and produced a soluble, indigo pigment under phosphate limitation. The pigment was produced in a phosphate-free medium and was not produced in the presence of TEP or phosphate ion, indicative of purple acid-phosphatase types that are pressed by bioavailable phosphate. These results demonstrate that TEP amendment was bioavailable and increased overall phosphatase activity in both soil and soil-free microcosms supporting the possibility of positive outcomes in bioremediation applications. C1 [Story, Sandra; Brigmon, Robin L.] Savannah River Natl Lab, Aiken, SC 29808 USA. [Story, Sandra] Furman Univ, Dept Biol, Greenville, SC 29690 USA. RP Brigmon, RL (reprint author), Savannah River Natl Lab, Aiken, SC 29808 USA. EM sandra.story@furman.edu; r03.brigmon@sml.doe.gov FU South Carolina University Research and Education Foundation (SCUREF); U.S. Dept. of Energy [DE-AC09-08SR22470] FX We thank Christopher Berry, Victoria Stewart, and Marilyn Franck of the Savannah River National Laboratory for their technical support. Sandra Story was supported in part by the South Carolina University Research and Education Foundation (SCUREF). This paper was prepared in connection with work done under a subcontract to Contract No. DE-AC09-08SR22470 with the U.S. Dept. of Energy. NR 44 TC 0 Z9 0 U1 16 U2 16 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0147-6513 EI 1090-2414 J9 ECOTOX ENVIRON SAFE JI Ecotox. Environ. Safe. PD MAR PY 2017 VL 137 BP 165 EP 171 DI 10.1016/j.ecoenv.2016.12.003 PG 7 WC Environmental Sciences; Toxicology SC Environmental Sciences & Ecology; Toxicology GA EI8VN UT WOS:000392786400021 PM 27936402 ER PT J AU Hwang, JK Liu, YL AF Hwang, Jin Kwon Liu, Yilu TI Identification of interarea modes from an effectual impulse response of ringdown frequency data SO ELECTRIC POWER SYSTEMS RESEARCH LA English DT Article DE Interarea mode; Ringdown frequency data; Decaying dc; Impulse response; Prony analysis ID POWER-SYSTEMS AB In this paper, interarea modes are identified from ringdown frequency data acquired through wide-area measurement systems (WAMSs). These data contain not only an impulse response of interarea modes and noise but also a decaying dc component. The impulse response can be deformed by controlling the power system. An effectual impulse response is determined from a difference sequence between two sets of the data to remove the dc component and the deformation. A modal identification method is developed to minimize the noise of the effectual impulse response through singular value decomposition (SVD) with choice of rank thresholds. The developed method and a conventional Prony method are compared through simulations on the SNR. Kundur-s test system is identified to verify the usefulness of the effectual impulse response. The developed method is applied to identify real power systems from Frequency Monitoring Network (FNET) data. (C) 2016 Elsevier B.V. All rights reserved. C1 [Hwang, Jin Kwon] Woosuk Univ, Dept Energy Engn, Jinchon Gun 365803, South Korea. [Liu, Yilu] Univ Tennessee, Dept Elect Engn & Comp Sci, Oak Ridge Natl Lab, Knoxville, TN 37996 USA. RP Hwang, JK (reprint author), Woosuk Univ, Dept Energy Engn, Jinchon Gun 365803, South Korea. EM jkhwang@woosuk.ac.kr FU Basic Science Research Program through the National Research Foundation of Korean (NRF) - the Ministry of Education [NRF-2014R1A1A2055335] FX This research was supported by the Basic Science Research Program through the National Research Foundation of Korean (NRF) funded by the Ministry of Education (NRF-2014R1A1A2055335). NR 28 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7796 EI 1873-2046 J9 ELECTR POW SYST RES JI Electr. Power Syst. Res. PD MAR PY 2017 VL 144 BP 96 EP 106 DI 10.1016/j.epsr.2016.11.019 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA EJ0HR UT WOS:000392889700011 ER PT J AU Hendi, AHY Al-Kuhaili, MF Durrani, SMA Faiz, MM Ul-Hamid, A Qurashi, A Khan, I AF Hendi, A. H. Y. Al-Kuhaili, M. F. Durrani, S. M. A. Faiz, M. M. Ul-Hamid, A. Qurashi, A. Khan, I. TI Modulation of the band gap of tungsten oxide thin films through mixing with cadmium telluride towards photovoltaic applications SO MATERIALS RESEARCH BULLETIN LA English DT Article DE Tungsten oxide; Cadmium telluride; Band gap; Photocurrent ID WO3 FILMS; PHOTOCATALYTIC ACTIVITY; OPTICAL-PROPERTIES; SENSING PROPERTIES; VISIBLE-LIGHT; QUANTUM DOTS; SOLAR-CELLS; GRAIN-SIZE; SURFACE; TIO2 AB Tungsten oxide (WO3) is a wide band gap semiconductor that has received extensive interest in optoelectronic applications. However, its band gap is too large for applications based on the absorption of visible light. To that end, we have modulated the band gap of WO3 thin films through mixing it with cadmium telluride (CdTe). The films were prepared by thermal evaporation of WO3 containing controlled concentrations of CdTe (0-25%). The obtained films showed a continuous reduction in the band gap from 3.30 eV (0% CdTe) to 2.47 eV (25% CdTe). Photocurrent response increased significantly with the increase of CdTe concentration due to the enhancement of the light absorption in the long wavelength region. The results obtained support the potential of these alloyed films for photovoltaic applications. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hendi, A. H. Y.; Al-Kuhaili, M. F.; Durrani, S. M. A.; Faiz, M. M.] King Fahd Univ Petr & Minerals, Dept Phys, Dhahran 31261, Saudi Arabia. [Ul-Hamid, A.] King Fahd Univ Petr & Minerals, Res Inst, Mat Characterizat Labs, Dhahran 31261, Saudi Arabia. [Qurashi, A.; Khan, I.] King Fahd Univ Petr & Minerals, Ctr Res Excellence Nanotechnol, Dhahran, Saudi Arabia. [Faiz, M. M.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Hendi, AHY (reprint author), King Fahd Univ Petr & Minerals, Dept Phys, Dhahran 31261, Saudi Arabia. EM ahendi@kfupm.edu.sa OI Khan, Ibrahim/0000-0003-2893-1467 FU Physics Department; CENT at King Fand University of Petroleum and Minerals FX The authors would like to acknowledge the Physics Department and CENT at King Fand University of Petroleum and Minerals for supporting this work. NR 59 TC 0 Z9 0 U1 7 U2 7 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0025-5408 EI 1873-4227 J9 MATER RES BULL JI Mater. Res. Bull. PD MAR PY 2017 VL 87 BP 148 EP 154 DI 10.1016/j.materresbull.2016.11.032 PG 7 WC Materials Science, Multidisciplinary SC Materials Science GA EI7MJ UT WOS:000392681800022 ER PT J AU Ubnoske, SM Radauscher, EJ Meshot, ER Stoner, BR Parker, CB Glass, JT AF Ubnoske, Stephen M. Radauscher, Erich J. Meshot, Eric R. Stoner, Brian R. Parker, Charles B. Glass, Jeffrey T. TI Integrating carbon nanotube forests into polysilicon MEMS: Growth kinetics, mechanisms, and adhesion SO CARBON LA English DT Article ID CHEMICAL-VAPOR-DEPOSITION; DIFFUSION-CONTROLLED KINETICS; TEMPERATURE-DEPENDENT GROWTH; FIELD-EMISSION CATHODE; VACUUM MICROELECTRONICS; FILAMENTOUS CARBON; POPULATION-GROWTH; CATALYTIC GROWTH; POROUS SOLIDS; DENSITY AB The growth of carbon nanotubes (CNTs) on polycrystalline silicon substrates was studied to improve the design of CNT field emission sources for microelectromechanical systems (MEMS) applications and vacuum microelectronic devices (VMDs). Microwave plasma-enhanced chemical vapor deposition (PECVD) was used for CNT growth, resulting in CNTs that incorporate the catalyst particle at their base. The kinetics of CNT growth on polysilicon were compared to growth on Si (100) using the model of Deal and Grove, finding, activation energies of 1.61 and 1.54 eV for the nucleation phase of growth and 1.90 and 3.69 eV for the diffusion-limited phase on Si (100) and polysilicon, respectively. Diffusivity values for growth on polysilicon were notably lower than the corresponding values on Si (100) and the growth process became diffusion-limited earlier. Evidence favors a surface diffusion growth mechanism involving diffusion of carbon precursor species along the length of the CNT forest to the catalyst at the base. Explanations for the differences in activation energies and diffusivities were elucidated by SEM analysis of the catalyst nanoparticle arrays and through wide-angle X-ray scattering (WAXS) of CNT forests. Finally, methods are presented to improve adhesion of CNT films during operation as field emitters, resulting in a 2.5 x improvement. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Ubnoske, Stephen M.] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA. [Radauscher, Erich J.; Parker, Charles B.; Glass, Jeffrey T.] Duke Univ, Dept Elect & Comp Engn, Durham, NC 27708 USA. [Meshot, Eric R.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94551 USA. [Stoner, Brian R.] Res Triangle Inst RTI Int, Durham, NC 27709 USA. EM stephen.ubnoske.ctr@nrl.navy.mil OI Radauscher, Erich/0000-0002-7975-6913; Ubnoske, Stephen/0000-0003-4686-0316 FU National Science Foundation [ECCS-1344745]; Advanced Research Projects Agency - Energy (ARPA-E), U.S. Department of Energy [DE-AR0000546]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Office of Science, and Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We are grateful to the Shared Materials Instrumentation Facility (SMiF) at Duke University for access to electron microscopy and Raman spectroscopy characterization tools. This material is based upon work supported by the National Science Foundation under Grant No. ECCS-1344745. The information, data, or work presented herein was funded in part by the Advanced Research Projects Agency - Energy (ARPA-E), U.S. Department of Energy, under Award Number DE-AR0000546. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. A portion of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. X-ray characterization was performed at beamline 7.3.3 [80] at the Advanced Light Source, which is supported by the Director, Office of Science, and Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 79 TC 0 Z9 0 U1 19 U2 19 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0008-6223 EI 1873-3891 J9 CARBON JI Carbon PD MAR PY 2017 VL 113 BP 192 EP 204 DI 10.1016/j.carbon.2016.11.047 PG 13 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EI7OC UT WOS:000392686600022 ER PT J AU Wei, ZY Yang, F Bi, KD Yang, JK Chen, YF AF Wei, Zhiyong Yang, Fan Bi, Kedong Yang, Juekuan Chen, Yunfei TI Thermal transport properties of all-sp(2) three-dimensional graphene: Anisotropy, size and pressure effects SO CARBON LA English DT Article ID HIGH-SURFACE-AREA; MOLECULAR-DYNAMICS; PHONON PROPERTIES; HYDROGEN STORAGE; CONDUCTIVITY; TRANSISTORS; SIMULATION; NANOTUBES; CRYSTALS AB The thermal conductivities of the newly synthesized all-sp(2) three-dimensional graphene are investigated by equilibrium molecular dynamics simulations in this work. It is found that the thermal conductivity parallel to the honeycomb axis direction (k(z)) is one order magnitude higher than that perpendicular direction (k(xy)). This anisotropy is explained by the direction-dependent effective elastic constants. For the size effects, the k(xy) is found to be independent of the hexagon size, while k(z) increases with it. Both k(xy) and k(z) are also validated by the nonequilibrium method. For the pressure effects, this study also reveals an unexpected k(z) reduction with increasing pressure. A critical pressure is found to be 0.65 GPa. Beyond this critical pressure, the three-dimensional graphene breaks its crystal symmetry, leading to the in-plane k(xy) becomes anisotropic and lower comparing to the three-dimensional graphene with no pressure. These investigations provide important guidance to develop all-sp(2) three-dimensional graphene for energy storage, catalysis, and sensor applications. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Wei, Zhiyong; Bi, Kedong; Yang, Juekuan; Chen, Yunfei] Southeast Univ, Dept Mech Engn, Jiangsu Key Lab Design & Manufacture Micro Nano B, Nanjing 210096, Jiangsu, Peoples R China. [Yang, Fan] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM zywei@seu.edu.cn OI Yang, Fan/0000-0002-8461-7790 FU National Natural Science Foundation of China [51406034, 51676036]; National Basic Research Program of China [2011CB707605] FX The authors acknowledge the financial support from the National Natural Science Foundation of China (51406034, 51676036) and National Basic Research Program of China (2011CB707605). NR 53 TC 0 Z9 0 U1 30 U2 30 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0008-6223 EI 1873-3891 J9 CARBON JI Carbon PD MAR PY 2017 VL 113 BP 212 EP 218 DI 10.1016/j.carbon.2016.11.055 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EI7OC UT WOS:000392686600024 ER PT J AU Rosemary, F Vitharana, UWA Indraratne, SP Weerasooriya, R Mishra, U AF Rosemary, F. Vitharana, U. W. A. Indraratne, S. P. Weerasooriya, R. Mishra, U. TI Exploring the spatial variability of soil properties in an Alfisol soil catena SO CATENA LA English DT Article DE Spatial heterogeneity; Geo-statistical analysis; Land uses; Soil catena ID SITE-SPECIFIC MANAGEMENT; ORGANIC-CARBON; ELECTRICAL-CONDUCTIVITY; ANCILLARY INFORMATION; EASTERN CHINA; LAND-USE; ZONES; REGION AB Detailed digital soil maps showing the spatial heterogeneity of soil properties consistent with the landscape are required for site-specific management of plant nutrients, land use planning and process-based environmental modeling. We characterized the short-scale spatial heterogeneity of soil properties in an Alfisol catena in a tropical landscape of Sri Lanka. The impact of different land-uses (paddy, vegetable and un-cultivated) Was examined to assess the impact of anthropogenic activities on the variability of soil properties at the catenary level. Conditioned Latin hypercube sampling was used to collect 58 geo-referenced topsoil samples (0-30 cm) from the study area. Soil samples were analyzed for pH, electrical conductivity (EC), organic carbon (OC), cation exchange capacity (CEC) and texture. The spatial correlation between soil properties Was analyzed by computing cross-variograms and subsequent fitting of theoretical model. Spatial distribution maps were developed using ordinary kriging. The range of soil properties, pH: 4.3-7.9; EC: 0.01-0.18 dS m(-1); OC: 0.1-1.37%; CEC: 0.4411.51 cmol (+) kg(-1); clay: 1.5-25% and sand: 59.1-84.4% and their coefficient of variations indicated a large variability in the study area. Electrical conductivity and pH showed a strong spatial correlation which was reflected by the cross-variogram close to the hull of the perfect Correlation. Moreover, cross-variograms calculated for EC and Clay, CEC and OC, CEC and clay and CEC and pH indicated weak positive spatial correlation between these properties. Relative nugget effect (RNE) calculated from variograms showed strongly structured spatial variability for pH, EC and sand content (RNE < 25%) while CEC, organic carbon and clay content showed moderately structured spatial variability (25% < RNE < 75%). Spatial dependencies for examined soil properties ranged from 48 to 984 m. The mixed effects model fitting followed by Tukey's post-hoc test showed significant effect of land use on the spatial variability of EC. Our study revealed a structured variability of topsoil properties in the selected tropical Alfisol catena. Except for EC, observed variability was not modified by the land uses. Investigated soil properties showed distinct spatial structures at different scales and magnitudes of strength. Our results will be useful for digital soil mapping, site specific management of soil properties, developing appropriate land use plans and quantifying anthropogenic impacts on the soil system. (C) 2016 Elsevier B.V. All rights reserved. C1 [Rosemary, F.] Univ Peradeniya, Postgrad Inst Agr, Peradeniya 20400, Sri Lanka. [Vitharana, U. W. A.; Weerasooriya, R.] Univ Peradeniya, Fac Agr, Dept Soil Sci, Peradeniya 20400, Sri Lanka. [Indraratne, S. P.] Univ Winnipeg, Dept Environm Studies & Sci, 515 Portage Ave, Winnipeg, MB, Canada. [Mishra, U.] Argonne Natl Lab, Div Environm Sci, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Vitharana, UWA (reprint author), Univ Peradeniya, Fac Agr, Dept Soil Sci, Peradeniya 20400, Sri Lanka. EM uvithara@pdn.ac.lk FU National Research Council of Sri Lanka [NRC 11_166] FX The financial support from the National Research Council of Sri Lanka (grant no. NRC 11_166) is acknowledged. The Department of Soil Science, Faculty of Agriculture, University of Peradeniya is greatly appreciated for analytical facilities during analysis. NR 62 TC 1 Z9 1 U1 19 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0341-8162 EI 1872-6887 J9 CATENA JI Catena PD MAR PY 2017 VL 150 BP 53 EP 61 DI 10.1016/j.catena.2016.10.017 PG 9 WC Geosciences, Multidisciplinary; Soil Science; Water Resources SC Geology; Agriculture; Water Resources GA EI7NX UT WOS:000392686000007 ER PT J AU Mangold, N Schmidt, ME Fisk, MR Forni, O McLennan, SM Ming, DW Sautter, V Sumner, D Williams, AJ Clegg, SM Cousin, A Gasnault, O Gellert, R Grotzinger, JP Wiens, RC AF Mangold, N. Schmidt, M. E. Fisk, M. R. Forni, O. McLennan, S. M. Ming, D. W. Sautter, V. Sumner, D. Williams, A. J. Clegg, S. M. Cousin, A. Gasnault, O. Gellert, R. Grotzinger, J. P. Wiens, R. C. TI Classification scheme for sedimentary and igneous rocks in Gale crater, Mars SO ICARUS LA English DT Article ID SCIENCE LABORATORY MISSION; CHEMCAM INSTRUMENT SUITE; X-RAY SPECTROMETER; CHEMICAL CLASSIFICATION; CLASTIC SEDIMENTS; CURIOSITY ROVER; VOLCANIC-ROCKS; CRUST; CONSTRAINTS; CALIBRATION AB Rocks analyzed by the Curiosity rover in Gale crater include a variety of clastic sedimentary rocks and igneous float rocks transported by fluvial and impact processes. To facilitate the discussion of the range of lithologies, we present in this article a petrological classification framework adapting terrestrial classification schemes to Mars compositions (such as Fe abundances typically higher than for comparable lithologies on Earth), to specific Curiosity observations (such as common alkali-rich rocks), and to the capabilities of the rover instruments. Mineralogy was acquired only locally for a few drilled rocks, and so it does not suffice as a systematic classification tool, in contrast to classical terrestrial rock classification. The core of this classification involves (1) the characterization of rock texture as sedimentary, igneous or undefined according to grain/crystal sizes and shapes using imaging from the ChemCam Remote Micro Imager (RMI), Mars Hand Lens Imager (MAHLI) and Mastcam instruments, and (2) the assignment of geochemical modifiers based on the abundances of Fe, Si, alkali, and S determined by the Alpha Particle X-ray Spectrometer (APXS) and ChemCam instruments. The aims are to help understand Gale crater geology by highlighting the various categories of rocks analyzed by the rover. Several implications are proposed from the cross-comparisons of rocks of various texture and composition, for instance between in place outcrops and float rocks. All outcrops analyzed by the rover are sedimentary; no igneous outcrops have been observed. However, some igneous rocks are clasts in conglomerates, suggesting that part of them are derived from the crater rim. The compositions of in-place sedimentary rocks contrast significantly with the compositions of igneous float rocks. While some of the differences between sedimentary rocks and igneous floats may be related to physical sorting and diagenesis of the sediments, some of the sedimentary rocks (e.g., potassic rocks) cannot be paired with any igneous rocks analyzed so far. In contrast, many float rocks, which cannot be classified from their poorly defined texture, plot on chemistry diagrams close to float rocks defined as igneous from their textures, potentially constraining their nature. (C) 2016 Elsevier Inc. All rights reserved. C1 [Mangold, N.] Univ Nantes, CNRS, LPG Nantes, F-44322 Nantes, France. [Schmidt, M. E.] Brock Univ, Dept Earth Sci, St Catharines, ON, Canada. [Fisk, M. R.] Oregon State Univ, Corvallis, OR 97331 USA. [Forni, O.; Cousin, A.; Gasnault, O.] Univ Toulouse, UPS OMP, CNRS, Inst Rech Astrophys & Planetol, Toulouse, France. [McLennan, S. M.] SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA. [Ming, D. W.] NASA, Johnson Space Ctr, Houston, TX 77058 USA. [Sautter, V.] Museum Natl Hist Nat, IMPMC, Paris, France. [Sumner, D.] Univ Calif Davis, Davis, CA 95616 USA. [Williams, A. J.] Towson Univ, Towson, MD USA. [Clegg, S. M.; Wiens, R. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Gellert, R.] Univ Guelph, Guelph, ON N1G 2W1, Canada. [Grotzinger, J. P.] CALTECH, Pasadena, CA 91125 USA. EM nicolas.mangold@univ-nantes.fr OI Williams, Amy/0000-0001-6299-0845 FU Canadian Space Agency (CSA); French space agency; Centre National d'Etudes Spatiales (CNES); NASA FX Imaging and chemical data presented here are available in the NASA Planetary Data System (PDS) http://pds-geosciences.wustl.edu/missions/msl. We are grateful to the MSL engineering and management teams (and especially the Jet Propulsion Laboratory, California Institute of Technology, under contract with NASA) for making the mission and this scientific investigation possible and to science team members who contributed to mission operations. The APXS instrument is managed and financed by the Canadian Space Agency (CSA). Development and operation of the ChemCam instrument was supported in France by funds from the French space agency, Centre National d'Etudes Spatiales (CNES) and in the US by NASA funding to the Mars Exploration Program. NR 72 TC 0 Z9 0 U1 27 U2 27 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0019-1035 EI 1090-2643 J9 ICARUS JI Icarus PD MAR 1 PY 2017 VL 284 BP 1 EP 17 DI 10.1016/j.icarus.2016.11.005 PG 17 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EI5XM UT WOS:000392569600001 ER PT J AU Deng, ZD Duncan, JP Arnold, JL Fu, T Martinez, J Lu, J Titzler, PS Zhou, D Mueller, RP AF Deng, Z. D. Duncan, J. P. Arnold, J. L. Fu, T. Martinez, J. Lu, J. Titzler, P. S. Zhou, D. Mueller, R. P. TI Evaluation of Boundary Dam spillway using an Autonomous Sensor Fish Device SO JOURNAL OF HYDRO-ENVIRONMENT RESEARCH LA English DT Article DE Spillway; Environmental flow; Total dissolved gas; Hydroelectric dam; Fish passage ID GAS BUBBLE TRAUMA; TOTAL DISSOLVED-GAS; PASSAGE; DOWNSTREAM; SALMON; SURVIVAL; BASIN AB Fish passage conditions over spillways are important for the operations of hydroelectric dams because spillways are usually considered as a common alternative passage route to divert fish from the turbines. The objectives of this study were to determine the relative potential of fish injury during spillway passage both before and after the installation of baffle blocks at Boundary Dam, and to provide validation data for a model being used to predict total dissolved gas levels. Sensor Fish were deployed through a release system mounted on the face of the dam in the forebay. Three treatments, based on the lateral position on the spillway, were evaluated for both the baseline and post-modification evaluations: Left Middle, Right Middle, and Right. No significant acceleration events were detected in the forebay, gate, or transition regions for any release location; events were only observed on the chute and in the tailrace. Baseline acceleration events observed in the chute region were all classified as strikes, whereas post modification events included strike and shear on the chute. While the addition of baffle blocks increased the number of severe events observed on the spillway chute, overall fewer events were observed in the tailrace post-modification. Analysis of lateral positioning of passage indicated that the Right Middle treatment was potentially less injurious to fish based on relative frequency of severe events at each location. The construction of baffle blocks on the spillway visibly changed the flow regime. Prior to installation the flow jet was relatively thin, impacting the tailrace as a coherent stream that plunged deeply, possibly contributing to total dissolved gas production. Following baffle block construction, the discharge jet was more fragmented, potentially disrupting the plunge depth and decreasing the time that bubbles would be at depth in the plunge pool. The results in this study support the expected performance of the modified spillway chute: the addition of the baffle blocks generally lessened the depth and impact of entry. This study provides information that can be used to help design and operate spillways for improving fish passage conditions. (C) 2016 International Association for Hydro-environment Engineering and Research, Asia Pacific Division. Published by Elsevier B.V. All rights reserved. C1 [Deng, Z. D.; Duncan, J. P.; Arnold, J. L.; Fu, T.; Martinez, J.; Lu, J.; Titzler, P. S.; Zhou, D.; Mueller, R. P.] Pacific Northwest Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. EM Zhiqun.deng@pnnl.gov RI Deng, Daniel/A-9536-2011 OI Deng, Daniel/0000-0002-8300-8766 FU Seattle City Light; U.S. Department of Energy Wind and Water Power Technologies Office FX The study was conducted by Pacific Northwest National Laboratory (PNNL), operated by Battelle for the U.S. Department of Energy. The field data collection and data analysis was funded by Seattle City Light. Andrew Bearlin and James Lussman were the technical point of contacts. The Sensor Fish and related evaluation tools were funded by the U.S. Department of Energy Wind and Water Power Technologies Office. The Sensor Fish release pipe was designed by the engineering consulting company Hatch. We also thank Chick Sweeney and Shari Dunlop of Alden lab for their help with the design and coordination of this study and many staff members of PNNL for their support of the field deployment. NR 26 TC 0 Z9 0 U1 13 U2 13 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1570-6443 EI 1876-4444 J9 J HYDRO-ENVIRON RES JI J. Hydro-environ. Res. PD MAR PY 2017 VL 14 BP 85 EP 92 DI 10.1016/j.jher.2016.10.004 PG 8 WC Engineering, Civil; Environmental Sciences; Water Resources SC Engineering; Environmental Sciences & Ecology; Water Resources GA EI7JO UT WOS:000392674200007 ER PT J AU Tu, QC He, ZL Wu, LY Xue, K Xie, G Chain, P Reich, PB Hobbie, SE Zhou, JZ AF Tu, Qichao He, Zhili Wu, Liyou Xue, Kai Xie, Gary Chain, Patrick Reich, Peter B. Hobbie, Sarah E. Zhou, Jizhong TI Metagenomic reconstruction of nitrogen cycling pathways in a CO2- enriched grassland ecosystem SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Nitrogen cycling; Metagenomic reconstruction; Shotgun metagenome sequencing; Elevated CO2; Grassland ID MICROBIAL COMMUNITY ANALYSIS; FUNCTIONAL GENE MICROARRAYS; ELEVATED CARBON-DIOXIDE; DENITRIFYING BACTERIA; NITRATE REDUCTASES; PLANT DIVERSITY; CLIMATE-CHANGE; SOIL CARBON; NOSZ GENES; DECOMPOSITION AB The nitrogen (N) cycle is a collection of important biogeochemical pathways mediated by microbial communities and is an important constraint in response to elevated CO2 in many terrestrial ecosystems. Previous studies attempting to relate soil N cycling to microbial genetic data mainly focused on a few gene families by PCR, protein assays and functional gene arrays, leaving the taxonomic and functional composition of soil microorganisms involved in the whole N cycle less understbod. In this study, 24 soil samples were collected from the long-term experimental site, BioCON, in 2009. A shotgun metagenome sequencing approach was employed to survey the microbial gene families involved in soil N cycle in the grassland that had been exposed to elevated CO2 (eCO(2)) for >12 years. In addition to evaluating the responses of major N cycling gene families to long-term eCO(2), we also aimed to characterize the taxonomic and functional composition of these gene families involved in soil N transformations. At the taxonomic level, organic N metabolism and nitrate reduction had the most diverse microbial species involved. The distinct taxonomic composition of different N cycling processes suggested that the complex N cycle in natural ecosystems was a result of multiple processes by many different microorganisms. Belowground microbial communities that mediate N cycling responded to eCO(2) in several different ways, including through stimulated abundances of the gene families related with organic decomposition, dissimilatory nitrate reduction, and N-2 fixation, and suppressed abundances of the gene families in glutamine synthesis and anammox. This study provides a genetic basis of the microorganisms involved in key processes in the N cycle in complex ecosystems, and shows that long-term eCO(2) selectively affects N cycling pathways instead of tuning up every process. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Tu, Qichao] Zhejiang Univ, Dept Marine Sci, Ocean Coll, Hangzhou, Zhejiang, Peoples R China. [Tu, Qichao; He, Zhili; Wu, Liyou; Xue, Kai; Zhou, Jizhong] Univ Oklahoma, Inst Environm Genom, Dept Microbiol & Plant Biol, Sch Civil Engn & Environm Sci, Norman, OK 73019 USA. [Xie, Gary; Chain, Patrick] Los Alamos Natl Lab, BioSci Div, Los Alamos, NM USA. [Reich, Peter B.] Univ Minnesota, Dept Forest Resources, St Paul, MN 55108 USA. [Reich, Peter B.] Univ Western Sydney, Hawkesbury Inst Environm, Richmond, NSW 2753, Australia. [Hobbie, Sarah E.] Univ Minnesota, Dept Ecol Evolut & Behav, St Paul, MN 55108 USA. [Zhou, Jizhong] Lawrence Berkeley Natl Lab, Earth & Environm Sci, Berkeley, CA USA. [Zhou, Jizhong] Tsinghua Univ, State Key Joint Lab Environm Simulat & Pollut Con, Sch Environm, Beijing, Peoples R China. EM jzhou@ou.edu FU U.S. Department of Agriculture through the NSF-USDA Microbial Observatories Program [2007-35319-18305]; Department of Energy [DE-SC0004601]; National Science Foundation [DEB-0716587, DEB-0620652, DEB-1234162, DEB-0218039, DEB-0219104, DEB-0217631, DEB-1120064]; DOE Program for Ecosystem Research [DE-FG02-96ER62291]; Minnesota Environment and Natural Resources Trust Fund FX This work is supported by the U.S. Department of Agriculture (project 2007-35319-18305) through the NSF-USDA Microbial Observatories Program, by the Department of Energy under contract DE-SC0004601 through Genomics: GTL Foundational Science, Office of Biological and Environmental Research, and by the National Science Foundation (DEB-0716587, DEB-0620652, DEB-1234162, DEB-0218039, DEB-0219104, DEB-0217631, DEB-1120064, DEB-0716587), the DOE Program for Ecosystem Research (DE-FG02-96ER62291), and the Minnesota Environment and Natural Resources Trust Fund (ML 2008, Chap. 367, Sec. 2, Subd. 3(p)). NR 70 TC 0 Z9 0 U1 48 U2 48 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD MAR PY 2017 VL 106 BP 99 EP 108 DI 10.1016/j.soilbio.2016.12.017 PG 10 WC Soil Science SC Agriculture GA EI7NV UT WOS:000392685800011 ER PT J AU Nguyen, TD AF Trung Dac Nguyen TI GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Tersoff; LAMMPS; GPU acceleration; Hybrid MPI/GPU; High-performance computing ID PERFORMANCE; SILICON; SYSTEMS; ORDER AB The Tersoff potential is one of the empirical many-body potentials that has been widely used in simulation studies at atomic scales. Unlike pair-wise potentials, the Tersoff potential involves three-body terms, which require much more arithmetic operations and data dependency. In this contribution, we have implemented the GPU-accelerated version of several variants of the Tersoff potential for LAMMPS, an open-source massively parallel Molecular Dynamics code. Compared to the existing MPI implementation in LAMMPS, the GPU implementation exhibits a better scalability and offers a speedup of 2.2X when run on 1000 compute nodes on the Titan supercomputer. On a single node, the speedup ranges from 2.0 to 8.0 times, depending on the number of atoms per GPU and hardware configurations. The most notable features of our GPU-accelerated version include its design for MPI/accelerator heterogeneous parallelism, its compatibility with other functionalities in LAMMPS, its ability to give deterministic results and to support both NVIDIA CUDA- and OpenCL-enabled accelerators. Our implementation is now part of the GPU package in LAMMPS and accessible for public use. (C) 2016 Elsevier B.V. All rights reserved. C1 [Trung Dac Nguyen] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. [Trung Dac Nguyen] Vietnam Acad Sci & Technol, Inst Mech, Hanoi, Vietnam. RP Nguyen, TD (reprint author), Vietnam Acad Sci & Technol, Inst Mech, Hanoi, Vietnam. EM nguyentd@imech.ac.vn FU NVIDIA Corporation; Office of Science of the Department of Energy [DE-AC05-00OR22725]; Vietnam National Foundation for Science and Technology Development (NAFOSTED) [103.01-2015.52] FX T.D.N. thanks W.M. Brown for the help with the GPU package framework and for the discussion on the implementation of three body potentials and A. Kohlmeyer for helpful discussion when debugging the cases where the Tersoff potentials are combined with other force fields in a simulation. We gratefully acknowledge the support from the NVIDIA Corporation for access to the Tesla K80 GPUs for this study. This research used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy under Contract DE-AC05-00OR22725. This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant No. 103.01-2015.52. NR 22 TC 0 Z9 0 U1 13 U2 13 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2017 VL 212 BP 113 EP 122 DI 10.1016/j.cpc.2016.10.020 PG 10 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EI2YM UT WOS:000392356000012 ER PT J AU Kjaergaard, T Baudin, P Bykov, D Eriksen, JJ Ettenhuber, P Kristensen, K Larkin, J Liakh, D Pawlowski, F Vose, A Wang, YM Jorgensen, P AF Kjaergaard, Thomas Baudin, Pablo Bykov, Dmytro Eriksen, Janus Juul Ettenhuber, Patrick Kristensen, Kasper Larkin, Jeff Liakh, Dmitry Pawlowski, Filip Vose, Aaron Wang, Yang Min Jorgensen, Poul TI Massively parallel and linear-scaling algorithm for second-order Moller-Plesset perturbation theory applied to the study of supramolecular wires SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Linear Scaling Quantum Chemistry; Massively Parallel Quantum Chemistry Implementation; Supramolecular wires; Method development ID ELECTRON CORRELATION METHODS; ATOMIC ORBITAL BASIS; COUPLED-CLUSTER; LARGE MOLECULES; CORRELATION-ENERGY; AB-INITIO; FRAGMENTATION APPROACH; LOCAL TREATMENT; RI-MP2 METHOD; FOCK MATRIX AB We present a scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation of the Divide Expand-Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide-Expand-Consolidate formalism is designed to reduce the steep computational scaling of conventional many-body methods employed in electronic structure theory to linear scaling, while providing a simple mechanism for controlling the error introduced by this approximation. Our massively parallel implementation of this general scheme has three levels of parallelism, being a hybrid of the loosely coupled task-based parallelization approach and the conventional MPI +X programming model, Where X is either OpenMP or OpenACC. We demonstrate strong and weak scalability of this implementation on heterogeneous HPC systems, namely on the GPU-based Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the "resolution of the identity second-order Moller-Plesset perturbation theory" (RI-MP2) as the physical model for simulating correlated electron motion, the linear-scaling DEC implementation is applied to 1-aza-adamantane-trione (AAT) supramolecular wires containing up to 40 monomers (2440 atoms, 6800 correlated electrons, 24440 basis functions and 91280 auxiliary functions). This represents the largest molecular system treated at the MP2 level of theory, demonstrating an efficient removal of the scaling wall pertinent to conventional quantum many-body methods. (C) 2016 Elsevier B.V. All rights reserved. C1 [Kjaergaard, Thomas; Baudin, Pablo; Bykov, Dmytro; Eriksen, Janus Juul; Ettenhuber, Patrick; Kristensen, Kasper; Pawlowski, Filip; Wang, Yang Min; Jorgensen, Poul] Aarhus Univ, Dept Chem, qLEAP Ctr Theoret Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark. [Liakh, Dmitry] Oak Ridge Natl Lab, Sci Comp Grp, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. [Vose, Aaron] Cray Inc, Seattle, WA USA. [Larkin, Jeff] NVIDIA Inc, Santa Clara, CA USA. RP Kjaergaard, T (reprint author), Aarhus Univ, Dept Chem, qLEAP Ctr Theoret Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark. EM tkjaergaard@chem.au.dk OI Eriksen, Janus/0000-0001-8583-3842; Baudin, Pablo/0000-0001-7233-645X; Kjaergaard, Thomas/0000-0001-5986-5840 FU Office of Science of the Department of Energy [DE-AC05-00OR22725]; Titan as part of an Innovative and Novel Computational Impact on Theory and Experiment (INCITE) grant [108-110]; European Research Council under the European Unions Seventh Framework Programme (FP)/ERC Grant [291371]; Marie Curie Individual Fellowship [657514] FX This research used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy under Contract DE-AC05-00OR22725. The DEC code has been ported to and developed on Titan as part of an Innovative and Novel Computational Impact on Theory and Experiment (INCITE) grant [108-110] and through a Center for Accelerated Application Readiness (CAAR) [111] program. The research leading to these results has received funding from the European Research Council under the European Unions Seventh Framework Programme (FP/2007-2013)/ERC Grant Agreement No. 291371. DB acknowledges the Marie Curie Individual Fellowship funding for "DECOS", project number 657514. We thank Bobby Sumpter and Jacek Jakowski for useful discussions regarding the AATs. NR 107 TC 1 Z9 1 U1 12 U2 12 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2017 VL 212 BP 152 EP 160 DI 10.1016/j.cpc.2016.11.002 PG 9 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EI2YM UT WOS:000392356000016 ER PT J AU Klein, SR Nystrand, J Seger, J Gorbunov, Y Butterworth, J AF Klein, Spencer R. Nystrand, Joakim Seger, Janet Gorbunov, Yuri Butterworth, Joey TI STARlight: A Monte Carlo simulation program for ultra-peripheral collisions of relativistic ions SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Ultra-peripheral collisions; Photonuclear interactions; Two-photon interactions ID PB-PB COLLISIONS; J/PSI PHOTOPRODUCTION; ROOT-S(NN)=2.76 TEV; PARTICLE-PRODUCTION; GAMMA-GAMMA; HERA; PHOTON; MESONS; ENERGIES; PHYSICS AB Ultra-peripheral collisions (UPCs) have been a significant source of study at RHIC and the LHC. In these collisions, the two colliding nuclei interact electromagnetically, via two-photon or photonuclear interactions, but not hadronically; they effectively miss each other. Photonuclear interactions produce vector meson states or more general photonuclear final states, while two-photon interactions can produce lepton or meson pairs, or single mesons. In these interactions, the collision geometry plays a major role. We present a program, STARlight, that calculates the cross-sections for a variety of UPC final states and also creates, via Monte Carlo simulation, events for use in determining detector efficiency. Program summary Program Title: STARlight (v2.2) Program Files doi: http://dx.doLorg/10.17632/xjpf4rxtbj.1 Licensing provisions: GNU GPLv3 Programming Language: C++ External Routines: PYTHIA 8.2 and DPMJET 3.0 are needed for some final states. Nature of problem: The cross-section for ultra-peripheral collisions is obtained by integrating the photon fluxes in transverse impact parameter space, subject to the requirement (which is also impact parameter dependent) that the colliding nuclei do not interact hadronically. The program is a two step process. First, it calculates the cross-sections for the reaction of interest, as a function of W (photon-Pomeron or two photon center of mass energy), Y (final state rapidity) and pi, (final state transverse momentum). Second, STARlight generates Monte Carlo events which can be used to determine cross-sections within specific kinematic constraints or for studies of detector efficiencies. The second step includes the decay of any unstable particles produced in the reaction, with appropriate consideration"of particle spins and parity. It outputs these events in ASCII format. Solution method: The program generates a two dimensional look-up table of the production cross-section as a function of final state rapidity and mass. The dimensions of the table are selectable, allowing the user to choose the desired accuracy. For certain final states, a second two-dimensional look-up table, giving the transverse momentum distribution, as a function of rapidity, is also used. With these look-up tables, the program generates final states. Particle decays and the final angular distributions are calculated for each event. Restrictions: The program is focused on ultra-relativistic collisions at Brookhaven's RHIC (Relativistic Heavy Ion Collider) and CERN's LHC (Large Hadron Collider), with final states that are visible in a central detector. At lower energies (i.e., at the CERN SPS), caution should be exercised because STARlight does not account for the longitudinal momentum transfer to the nucleus; this is larger at low beam energies. References: http://starlight.hepforge.org and references in this article. (C) 2016 Elsevier B.V. All rights reserved. C1 [Klein, Spencer R.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Nystrand, Joakim] Univ Bergen, Bergen, Norway. [Seger, Janet; Gorbunov, Yuri] Creighton Univ, Omaha, NE 68178 USA. [Butterworth, Joey] Rice Univ, Houston, TX 77251 USA. RP Seger, J (reprint author), Creighton Univ, Omaha, NE 68178 USA. EM jseger@creighton.edu FU US Department of Energy [DE-AC-76SF00098, DE-FG02-96ER40991, DE-FG02-10ER41666] FX This work was funded by the US Department of Energy under contract numbers DE-AC-76SF00098, DE-FG02-96ER40991 and DE-FG02-10ER41666. NR 63 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2017 VL 212 BP 258 EP 268 DI 10.1016/j.cpc.2016.10.016 PG 11 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EI2YM UT WOS:000392356000024 ER PT J AU Gross, F AF Gross, Franz TI The CST: Its Achievements and Its Connection to the Light Cone SO FEW-BODY SYSTEMS LA English DT Article; Proceedings Paper CT Light Cone Conference CY SEP 05-08, 2016 CL Univ Lisboa, IST, Lisbon, PORTUGAL HO Univ Lisboa, IST ID RELATIVISTIC CALCULATION; SCATTERING; EQUATIONS; SPECTATOR; MESONS; ENERGY; PION AB I review the applications of the Covariant Spectator Theory (CST) since its inception in 1969. Applications discussed here include calculations of NN scattering, 3N bound states, electromagnetic form factors of few-nucleon systems, and the recent successes in describing the dynamical generation of quark mass and the meson spectrum using a chirially invariant quark-antiquark interaction that includes confinement. The common origin of the Light Cone technique and the CST, which dates back to the 1970's, will be discussed. C1 [Gross, Franz] Jefferson Lab, 12000 Jefferson Ave, Newport News, VA 23606 USA. RP Gross, F (reprint author), Jefferson Lab, 12000 Jefferson Ave, Newport News, VA 23606 USA. EM gross@jlab.org FU Jefferson Science Associates, LLC, under U.S. DOE [DE-AC05-06OR23177] FX This work was partially support by Jefferson Science Associates, LLC, under U.S. DOE Contract No. DE-AC05-06OR23177. NR 27 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0177-7963 EI 1432-5411 J9 FEW-BODY SYST JI Few-Body Syst. PD MAR PY 2017 VL 58 IS 2 AR UNSP 39 DI 10.1007/s00601-017-1215-4 PG 9 WC Physics, Multidisciplinary SC Physics GA EI3UF UT WOS:000392416600015 ER PT J AU He, ZW Miller, DJ Kasemset, S Paul, DR Freeman, BD AF He, Zhengwang Miller, Daniel J. Kasemset, Sirirat Paul, Donald R. Freeman, Benny D. TI The effect of permeate flux on membrane fouling during microfiltration of oily water SO JOURNAL OF MEMBRANE SCIENCE LA English DT Article DE Critical flux; Threshold flux; Constant flux fouling; TMP profile; Critical pressure ID CROSS-FLOW MICROFILTRATION; CONSTANT TRANSMEMBRANE PRESSURE; EMULSIONS; MBR; PERFORMANCE; BIOREACTOR; SURFACE AB Critical and threshold flux concepts were recently developed to distinguish no fouling, slow fouling and rapid fouling regimes. Membrane fouling behavior is expected to vary with respect to the imposed flux relative to the critical and threshold flux values. However, crossflow fouling tests are often performed independent of critical and threshold flux determinations. In this study, constant flux fouling experiments were performed in connection with critical and threshold flux determination. Fouling behavior was examined in the context of critical and threshold flux. A poly(vinylidene fluoride) microfiltration membrane was challenged with various oil-in-water emulsions. The critical and threshold flux values were estimated using the flux-stepping technique. Constant flux crossflow fouling tests were performed at selected fluxes below and above the critical and threshold fluxes. Below the critical flux, mass transfer resistance remained constant at the clean membrane value. Above the critical flux but below the threshold flux, mass transfer resistance approached a steady state resistance, R-B, which was determined from the linear regression of flux-stepping experiments. Above the threshold flux, a three-stage transmembrane pressure (TMP) was observed, consisting of: (1) an initial gradual increase, (2) a TMP jump stage, and (3) a pseudo-steady state. The pseudo-steady state TMP corresponded to the estimated critical pressure of the oil layer. C1 [Freeman, Benny D.] Univ Texas Austin, Ctr Energy & Environm Resources, Dept Chem Engn, 10100 Burnet Rd Bldg 133, Austin, TX 78758 USA. Univ Texas Austin, Texas Mat Inst, 10100 Burnet Rd Bldg 133, Austin, TX 78758 USA. [Miller, Daniel J.] Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Kasemset, Sirirat] Evonik Corp, 4201 Evonik Rd, Theodore, AL 36582 USA. RP Freeman, BD (reprint author), Univ Texas Austin, Ctr Energy & Environm Resources, Dept Chem Engn, 10100 Burnet Rd Bldg 133, Austin, TX 78758 USA. EM freeman@che.utexas.edu RI He, Zhengwang/C-6727-2017 OI He, Zhengwang/0000-0003-4271-5728 FU Pall Corporation; James Fair Process Science and Technology Center at The University of Texas at Austin; National Science Foundation (NSF) Center for Layered Polymeric Systems [DMR-0423914]; NSF [CBET 1160069] FX The authors gratefully acknowledge financial support from Pall Corporation, James Fair Process Science and Technology Center at The University of Texas at Austin, the National Science Foundation (NSF) Center for Layered Polymeric Systems (DMR-0423914), and NSF Grant CBET 1160069. We would also like to thank American Refining Group for providing the crude oil. NR 26 TC 0 Z9 0 U1 15 U2 15 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0376-7388 EI 1873-3123 J9 J MEMBRANE SCI JI J. Membr. Sci. PD MAR 1 PY 2017 VL 525 BP 25 EP 34 DI 10.1016/j.memsci.2016.10.002 PG 10 WC Engineering, Chemical; Polymer Science SC Engineering; Polymer Science GA EI5TP UT WOS:000392558000004 ER PT J AU Li, P Naderi, G Schwartz, J Shen, TM AF Li, Pei Naderi, Golsa Schwartz, Justin Shen, Tengming TI On the role of precursor powder composition in controlling microstructure, flux pinning, and the critical current density of Ag/Bi2Sr2CaCu2Ox conductors SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article DE Bi-2212; precursor composition; critical current density ID TAPES; AG; SUPERCONDUCTOR; WIRES; GRAIN AB Precursor powder composition is known to strongly affect the critical current density (J(c)) of Ag/Bi2Sr2CaCu2Ox (Bi-2212) wires. However, reasons for such J(c) dependence have not yet been fully understood, compromising our ability to achieve further optimization. We systematically examined superconducting properties, microstructural evolution and phase transformation, and grain boundaries of Bi-2212 conductors fabricated from precursor powders with a range of compositions using a combination of transport-current measurements, a quench technique to freeze microstructures at high temperatures during heat treatment, and scanning transmission electron microscopy (STEM). Samples include both dip-coated tapes and round wires, among which a commercial round wire carries a high J(c) of 7600 A mm(-2) at 4.2 K, self-field and 2600 A mm(-2) at 4.2 K, 20 T, respectively. In the melt, this high-J(c) conductor, made using a composition of Bi2.17Sr1.94Ca0.89Cu2Ox, contains a uniform dispersion of fine alkaline-earth cuprate (AEC) and copper-free solid phases, whereas several low-J(c) conductors contain large AEC particles. Such significant differences in the phase morphologies in the melt are accompanied by a drastic difference in the formation kinetics of Bi-2212 during recrystallization cooling. STEM studies show that Bi-2212 grain colonies in the high-J(c) conductors have a high density of Bi2Sr2CuOy (Bi-2201) intergrowths, whereas a low-J(c) conductor, made using Bi2.14Sr1.66Ca1.24Cu1.96Ox, is nearly free of them. STEM investigation shows grain boundaries in low-J(c) conductors are often insulated with a Bi-rich amorphous phase. High-J(c) conductors also show higher flux-pinning strength, which we ascribe to their higher. Bi-2201 intergrowth density. C1 [Li, Pei; Shen, Tengming] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Naderi, Golsa; Schwartz, Justin] North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA. RP Shen, TM (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. EM tshen@fnal.gov RI Schwartz, Justin/D-4124-2009 OI Schwartz, Justin/0000-0002-7590-240X FU Office of High Energy Physics of the US Department of Energy (DOE) through the Fermi Research Alliance [DE-AC02-07CH11359]; US DOE Early Career Award; State of North Carolina; National Science Foundation FX This work was funded by the Office of High Energy Physics of the US Department of Energy (DOE) through the Fermi Research Alliance (DE-AC02-07CH11359) and a US DOE Early Career Award to TS. We thank Mark Rikel with Nexans Superconductors, and Yibing Huang and Hanping Miao with OST for providing us with samples. We also thank Ken Marken with the US DOE and the Bi-2212 team at the Florida State University for valuable discussions. We thank Xiahan Sang for assistance with STEM. The authors acknowledge the use of the Analytical Instrumentation Facility (AIF) at North Carolina State University, which is supported by the State of North Carolina and the National Science Foundation. NR 35 TC 0 Z9 0 U1 10 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD MAR PY 2017 VL 30 IS 3 AR 035004 DI 10.1088/1361-6668/30/3/035004 PG 10 WC Physics, Applied; Physics, Condensed Matter SC Physics GA EI0ZJ UT WOS:000392204100003 ER PT J AU Liarte, DB Posen, S Transtrum, MK Catelani, G Liepe, M Sethna, JP AF Liarte, Danilo B. Posen, Sam Transtrum, Mark K. Catelani, Gianluigi Liepe, Matthias Sethna, James P. TI Theoretical estimates of maximum fields in superconducting resonant radio frequency cavities: stability theory, disorder, and laminates SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Review DE superheating field; superconducting radio frequency cavities; flux penetration; disordered nucleation ID SPONTANEOUS VORTEX NUCLEATION; SUPERHEATED MEISSNER STATE; II SUPERCONDUCTORS; PATTERN-FORMATION; TYPE-2 SUPERCONDUCTORS; SURFACE-BARRIER; MAGNETIC-FIELD; FILMS; INSTABILITIES; PARAMETERS AB Theoretical limits to the performance of superconductors in high magnetic fields parallel to their surfaces are of key relevance to current and future accelerating cavities, especially those made of new higher-T-c materials such as Nb3Sn, NbN, and MgB2. Indeed, beyond the so-called superheating field H-sh, flux will spontaneously penetrate even a perfect superconducting surface and ruin the performance. We present intuitive arguments and simple estimates for H-sh, and combine them with our previous rigorous calculations, which we summarize. We briefly discuss experimental measurements of the superheating field, comparing to our estimates. We explore the effects of materials anisotropy and the danger of disorder in nucleating vortex entry. Will we need to control surface orientation in the layered compound MgB2? Can we estimate theoretically whether dirt and defects make these new materials fundamentally more challenging to optimize than niobium? Finally, we discuss and analyze recent proposals to use thin superconducting layers or laminates to enhance the performance of superconducting cavities. Flux entering a laminate can lead to so-called pancake vortices; we consider the physics of the dislocation motion and potential re-annihilation or stabilization of these vortices after their entry. C1 [Liarte, Danilo B.; Sethna, James P.] Cornell Univ, Lab Atom & Solid State Phys, Clark Hall, Ithaca, NY 14853 USA. [Posen, Sam] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Transtrum, Mark K.] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA. [Catelani, Gianluigi] Forschungszentrum Julich, Peter Grunberg Inst PGI 2, D-52425 Julich, Germany. [Liepe, Matthias] Cornell Univ, Newman Lab, Dept Phys, LEPP, Ithaca, NY 14853 USA. RP Sethna, JP (reprint author), Cornell Univ, Lab Atom & Solid State Phys, Clark Hall, Ithaca, NY 14853 USA. EM sethna@cornell.edu RI Catelani, Gianluigi/E-7134-2011; OI Catelani, Gianluigi/0000-0002-0421-7325; Posen, Sam/0000-0002-6499-306X; Transtrum, Mark/0000-0001-9529-9399 FU NSF [DMR-1312160, PHY-1416318]; United States Department of Energy, Offices of High Energy Physics; United States Department of Energy [DE-AC02-07CH11359]; EU under REA Grant [CIG-618258]; DOE [DE-SC0008431]; US National Science Foundation [OIA-1549132]; Center for Bright Beams FX Our work on the superheating field was urged upon us by Hasan Padamsee, who recognized both the importance of firm estimates of the theoretical maximum performance for niobium cavities, and the confusion in the SRF field at that time about potential new materials. We also thank Alex Gurevich for extensive consultation and collaboration, particularly on the new work on laminates in section. 5. Much of that section was inspired by our conversations with him and tests his independently derived thoughts and conclusions on the subject. DBL and JPS were supported by NSF DMR-1312160, Sam Posen is supported by the United States Department of Energy, Offices of High Energy Physics. Fermilab is operated by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. GC acknowledges partial support by the EU under REA Grant Agreement No. CIG-618258. ML was supported by NSF Award No. PHY-1416318, and DOE Award No. DE-SC0008431. This work was supported by the US National Science Foundation under Award OIA-1549132, the Center for Bright Beams. NR 87 TC 1 Z9 1 U1 6 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD MAR PY 2017 VL 30 IS 3 AR 033002 DI 10.1088/1361-6668/30/3/033002 PG 21 WC Physics, Applied; Physics, Condensed Matter SC Physics GA EI0ZG UT WOS:000392203800001 ER PT J AU Geng, DC Zhao, XX Li, LJ Song, P Tian, BB Liu, W Chen, JY Shi, D Lin, M Zhou, W Loh, KP AF Geng, Dechao Zhao, Xiaoxu Li, Linjun Song, Peng Tian, Bingbing Liu, Wei Chen, Jianyi Shi, Dong Lin, Ming Zhou, Wu Loh, Kian Ping TI Controlled growth of ultrathin Mo2C superconducting crystals on liquid Cu surface SO 2D MATERIALS LA English DT Article DE ultrathin Mo2C; superconducting; liquid Cu; chemical vapor deposition ID 2-DIMENSIONAL MATERIALS; EPITAXIAL-GROWTH; NANOSHEETS; CARBIDES AB Exhibiting thickness-dependent change in the critical temperature (T-c) for the onset of superconductivity, Mo2C has emerged as an important new member in the family of two-dimensional atomic crystals. Controllable growth in terms of morphology and thickness is necessary to elucidate its intrinsic properties at the 2D limit. Here we demonstrate the chemical vapor deposition of ultrathin Mo2C crystals on liquid Cu surface where the morphology of the crystals can be controlled by tuning the carbon supersaturation. A unique staggered carbon vacancy ordering is discovered in Mo2C crystals having particular geometries. Thickness engineering of the crystal can be achieved by controlling the thickness of the Cu catalyst layer, which affords a facile route to grow ultrathin 2D samples. Ultrathin Mo2C crystals so obtained, have been characterized using aberration corrected scanning transmission electron microscopy annular dark field imaging, where the co-existence of both AA and AB stacking modes is observed. The high crystallinity of the Mo2C crystals synthesized in this work is attested by its characteristic sharp superconducting transition. C1 [Geng, Dechao; Zhao, Xiaoxu; Li, Linjun; Song, Peng; Tian, Bingbing; Liu, Wei; Chen, Jianyi; Shi, Dong; Loh, Kian Ping] Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 17543, Singapore. [Geng, Dechao; Zhao, Xiaoxu; Li, Linjun; Song, Peng; Tian, Bingbing; Liu, Wei; Chen, Jianyi; Shi, Dong; Loh, Kian Ping] Natl Univ Singapore, Graphene Res Ctr, 3 Sci Dr 3, Singapore 17543, Singapore. [Lin, Ming] ASTAR, Inst Mat Res & Engn, 2 Fusionopolis Way,08-03 Innovis, Singapore 138634, Singapore. [Zhou, Wu] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Zhou, Wu] Univ Chinese Acad Sci, CAS Key Lab Vacuum Phys, Sch Phys Sci, Beijing 100049, Peoples R China. RP Loh, KP (reprint author), Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 17543, Singapore.; Loh, KP (reprint author), Natl Univ Singapore, Graphene Res Ctr, 3 Sci Dr 3, Singapore 17543, Singapore. EM chmlohkp@nus.edu.sg RI Zhou, Wu/D-8526-2011 OI Zhou, Wu/0000-0002-6803-1095 FU National Research Foundation (NRF) Prime Minister's Office, Singapore, under the Medium Sized Centre (CA2DM) program; US Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division; ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility FX The authors acknowledge support from the National Research Foundation (NRF) Prime Minister's Office, Singapore, under the Medium Sized Centre (CA2DM) program. The electron microscopy work was supported in part by the US Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division (XZ & WZ), and through a user project at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. NR 30 TC 1 Z9 1 U1 45 U2 45 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2053-1583 J9 2D MATER JI 2D Mater. PD MAR PY 2017 VL 4 IS 1 AR 011012 DI 10.1088/2053-1583/aa51b7 PG 9 WC Materials Science, Multidisciplinary SC Materials Science GA EH2QG UT WOS:000391612000001 ER PT J AU Gonzalez-Mejia, AM Ma, X AF Gonzalez-Mejia, Alejandra M. Ma, Xin (Cissy) TI The Emergy Perspective of Sustainable Trends in Puerto Rico From 1960 to 2013 SO ECOLOGICAL ECONOMICS LA English DT Article DE Sustainability; Environmental accounting; Import-export balance; Energy system; Emergy indicators ID SAN-LUIS BASIN; REGIONAL SUSTAINABILITY; COLORADO AB Emergy analysis quantifies the direct and indirect contributions of nature to human systems providing a sustain ability assessment framework, which couples economic growth within biophysical constraints. In this study, Puerto Rico's sustainability was assessed with emergy flow dynamics from 1960 to 2013. During this period, the island shifted from an agriculture-based economy to an industrial base of manufacture and services (1960-1970). The emergy analysis indicated an exponential decline in sustainability during this period. From 1975 to 1992, the island became more industrialized and imported more goods and services. Since 1998, although more renewable production such as forest regeneration occurred, the rapid industrialization heavily relied on imported fossil fuels, goods, and services, resulting in a system that has not been self-sufficient, nor sustainable. The latest economic crisis and the most recently passed financial rescue bill represent an opportunity to redirect Puerto Rico towards a sustainable path with policies that decrease the ratio of imported y to exported emergy, and strategies that encourage efficient use of resources and local production based on the utilization of renewable sources within this U.S. territory. (C) 2015 Published by Elsevier B.V. C1 [Gonzalez-Mejia, Alejandra M.; Ma, Xin (Cissy)] US EPA, Off Res & Dev, Natl Risk Management Res Lab, Sustainable Technol Div, 26 W Martin Luther King Dr, Cincinnati, OH 45268 USA. [Gonzalez-Mejia, Alejandra M.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. [Gonzalez-Mejia, Alejandra M.] Nat Resources & Geog SENRGy, Ser Cymru Natl Res Network Low Carbon Energy & En, Sch Environm, Deiniol Rd, Bangor LL57 2UW, Gwynedd, Wales. RP Ma, X (reprint author), US EPA, Off Res & Dev, Natl Risk Management Res Lab, Sustainable Technol Div, 26 W Martin Luther King Dr, Cincinnati, OH 45268 USA. EM a.g.mejia@bangor.ac.uk; ma.cissy@epa.gov FU U.S. Environmental Protection Agency, Office of Research and Development through the Oak Ridge Institute for Science and Education Post-Doctoral Fellowship Program FX This project was supported by the U.S. Environmental Protection Agency, Office of Research and Development through the Oak Ridge Institute for Science and Education Post-Doctoral Fellowship Program. We thank Z. Morris for assisting in data organization and proof, Pamela Vierheller for tracking down the valuable multiple years of External Trade Statistics, D. Campbell for providing data and thoughtful discussions, M. Hopton, L. Vance, T. Eason, and H. Cabezas for helpful comments. NR 60 TC 1 Z9 1 U1 19 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0921-8009 EI 1873-6106 J9 ECOL ECON JI Ecol. Econ. PD MAR PY 2017 VL 133 BP 11 EP 22 DI 10.1016/j.ecolecon.2016.11.007 PG 12 WC Ecology; Economics; Environmental Sciences; Environmental Studies SC Environmental Sciences & Ecology; Business & Economics GA EH8RI UT WOS:000392039600002 ER PT J AU Dong, G Lin, Z AF Dong, G. Lin, Z. TI Effects of magnetic islands on bootstrap current in toroidal plasmas SO NUCLEAR FUSION LA English DT Article DE NTM; bootstrap current; trapped electron effects ID NEOCLASSICAL TRANSPORT; TEARING MODES; SIMULATION; STABILITY AB The effects of magnetic islands on electron bootstrap current in toroidal plasmas are studied using gyrokinetic simulations. The magnetic islands cause little changes of the bootstrap current level in the banana regime because of trapped electron effects. In the plateau regime, the bootstrap current is completely suppressed at the island centers due to the destruction of trapped electron orbits by collisions and the flattening of pressure profiles by the islands. In the collisional regime, small but finite bootstrap current can exist inside the islands because of the pressure gradients created by large collisional transport across the islands. Finally, simulation results show that the bootstrap current level increases near the island separatrix due to steeper local density gradients. C1 [Dong, G.] Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. [Lin, Z.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. RP Lin, Z (reprint author), Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. EM zhihongl@uci.edu FU US Department of Energy (DOE) SciDAC GSEP Center [DE-FC02-08ER54976]; China Scholarship Council [201206010268]; US DOE [DE-AC02-09CH11466]; DOE [DE-AC05-00OR22725, DE-AC02-05CH11231] FX The authors acknowledge useful discussions with P. Jiang and GTC team. This work was supported by US Department of Energy (DOE) SciDAC GSEP Center (Grant No. DE-FC02-08ER54976) and China Scholarship Council (Grant No. 201206010268). Research at the Princeton Plasma Physics Laboratory is supported by the US DOE contract DE-AC02-09CH11466. This work used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory (DOE Contract No. DE-AC05-00OR22725) and the National Energy Research Scientific Computing Center (DOE Contract No. DE-AC02-05CH11231). NR 35 TC 0 Z9 0 U1 5 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD MAR PY 2017 VL 57 IS 3 AR 036009 DI 10.1088/1741-4326/57/3/036009 PG 9 WC Physics, Fluids & Plasmas SC Physics GA EH0QZ UT WOS:000391470100002 ER PT J AU Jatana, G Geckler, S Koeberlein, D Partridge, W AF Jatana, Gurneesh Geckler, Sam Koeberlein, David Partridge, William TI Design and development of a probe-based multiplexed multi-species absorption spectroscopy sensor for characterizing transient gas-parameter distributions in the intake systems of IC engines SO SENSORS AND ACTUATORS B-CHEMICAL LA English DT Article DE Absorption; High-speed; Temperature; Pressure; Carbon dioxide; Water vapor; Spectroscopy ID HIGH-SPEED; LASER-ABSORPTION; DIESEL-ENGINE; H2O CONCENTRATION; TEMPERATURE AB A4-probe multiplexed multi-species absorption spectroscopy sensor system was designed and developed for gas property measurements on the intake side of commercial multi-cylinder internal-combustion (I.C.) engines; the resulting cycle- and cylinder-resolved concentration, temperature and pressure measurements are applicable for assessing spatial and temporal variations in the recirculated exhaust gas (EGR) distribution at various locations along the intake gas path, which in turn is relevant to assessing cylinder charge uniformity, control strategies, and computational fluid dynamics (CFD) models. The diagnostic is based on absorption spectroscopy and includes an H2O absorption system (utilizing a 1.39 mu m distributed feedback (DFB) diode laser) for measuring gas temperature, pressure, and H2O concentration, and a CO2 absorption system (utilizing a 2.7 mu m DFB diode laser) for measuring CO2 concentration. The various lasers, optical components and detectors were housed in an instrument box, and the 1.39-mu m and 2.7-mu m lasers were guided to and from the engine-mounted probes via optical fibers and hollow waveguides, respectively. The 5 kHz measurement bandwidth allows for near-crank angle resolved measurements, with a resolution of 1.2 crank angle degrees at 1000 RPM. The use of compact stainless steel measurement probes enables simultaneous multi-point measurements at various locations on the engine with minimal changes to the base engine hardware; in addition to resolving large-scale spatial variations via simultaneous multi-probe measurements, local spatial gradients can be resolved by translating individual probes. Along with details of various sensor design features and performance, we also demonstrate validation of the spectral parameters of the associated CO2 absorption transitions using both a multi-pass heated cell and the sensor probes. (C) 2016 Elsevier B.V. All rights reserved. C1 [Jatana, Gurneesh; Partridge, William] Oak Ridge Natl Lab, Fuels Engines & Emiss Res Ctr, Oak Ridge, TN 37831 USA. [Geckler, Sam; Koeberlein, David] Cummins Inc, Columbus, IN USA. RP Jatana, G (reprint author), Oak Ridge Natl Lab, Fuels Engines & Emiss Res Ctr, Oak Ridge, TN 37831 USA. EM jatanags@ornl.gov FU US DOE Vehicle Technologies Office; Cummins Inc. via DOE FX This research was funded by the US DOE Vehicle Technologies Office via a Cooperative Research and Development Agreement between ORNL and Cummins Inc., and Cummins Inc. via subcontract on their DOE-supported Cummins-Peterbilt SuperTruck project. The authors would like to thank DOE Program Managers Gurpreet Singh, Ken Howden and Leo Breton. NR 20 TC 0 Z9 0 U1 19 U2 19 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-4005 J9 SENSOR ACTUAT B-CHEM JI Sens. Actuator B-Chem. PD MAR PY 2017 VL 240 BP 1197 EP 1204 DI 10.1016/j.snb.2016.08.183 PG 8 WC Chemistry, Analytical; Electrochemistry; Instruments & Instrumentation SC Chemistry; Electrochemistry; Instruments & Instrumentation GA EF9AE UT WOS:000390622300143 ER PT J AU Yao, T Pei, YJ Zhong, BJ Som, S Lu, TF Luo, KH AF Yao, Tong Pei, Yuanjiang Zhong, Bei-Jing Som, Sibendu Lu, Tianfeng Luo, Kai Hong TI A compact skeletal mechanism for n-dodecane with optimized semi-global low-temperature chemistry for diesel engine simulations SO FUEL LA English DT Article DE n-Dodecane; Surrogate; Spray flames; Ignition delay; Skeletal mechanism ID CHEMICAL KINETIC MECHANISMS; LAMINAR FLAME SPEEDS; DIRECTED RELATION GRAPH; SENSITIVITY-ANALYSIS; THERMAL-DECOMPOSITION; LARGE HYDROCARBONS; 2-STAGE IGNITION; SPRAY COMBUSTION; FUEL SURROGATES; HIGH-PRESSURES AB A skeletal mechanism with 54 species and 269 reactions was developed to predict pyrolysis and oxidation of n-dodecane as a diesel fuel surrogate involving both high-temperature (high-T) and low-temperature (low-T) conditions. The skeletal mechanism was developed from a semi-detailed mechanism developed at the University of Southern California (USC). Species and reactions for high-T pyrolysis and oxidation of C-5-C-12 were reduced by using reaction flow analysis (RFA), isomer lumping, and then merged into a skeletal C-0-C-4 core to form a high-T sub-mechanism. Species and lumped semi-global reactions for low-T chemistry were then added to the high-T sub-mechanism and a 54-species skeletal mechanism is obtained. The rate parameters of the low-T reactions were tuned against a detailed mechanism by the Lawrence Livermore National Laboratory (LLNL), as well as the Spray A flame experimental data, to improve the prediction of ignition delay at low-T conditions, while the high-T chemistry remained unchanged. The skeletal mechanism was validated for auto-ignition, perfectly stirred reactors (PSR), flow reactors and laminar premixed flames over a wide range of flame conditions. The skeletal mechanism was then employed to simulate three-dimensional turbulent spray flames at compression ignition engine conditions and validated against experimental data from the Engine Combustion Network (ECN). (C) 2016 Elsevier Ltd. All rights reserved. C1 [Yao, Tong; Luo, Kai Hong] Tsinghua Univ, Dept Thermal Engn, Ctr Combust Energy, Key Lab Thermal Sci & Power Engn,Minist Educ, Beijing 100084, Peoples R China. [Yao, Tong; Zhong, Bei-Jing] Tsinghua Univ, Sch Aerosp Engn, Beijing 100084, Peoples R China. [Yao, Tong; Lu, Tianfeng] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA. [Pei, Yuanjiang; Som, Sibendu] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. [Luo, Kai Hong] UCL, Dept Mech Engn, Torrington Pl, London WC1E 7JE, England. RP Yao, T (reprint author), Tsinghua Univ, Dept Thermal Engn, Ctr Combust Energy, Key Lab Thermal Sci & Power Engn,Minist Educ, Beijing 100084, Peoples R China.; Zhong, BJ (reprint author), Tsinghua Univ, Sch Aerosp Engn, Beijing 100084, Peoples R China. EM dy-369@163.com; zhongbj@tsinghua.edu.cn RI Lu, Tianfeng/D-7455-2014 OI Lu, Tianfeng/0000-0001-7536-1976 FU National Science Foundation; Department of Energy through the NSF-DOE Partnership on Advanced Combustion Engines Program [CBET-1258646]; Natural Science Foundation of China [91441113, 91441120]; Argonne, a U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; DOE's Office of Vehicle Technologies, Office of Energy Efficiency and Renewable Energy [DE-AC02-06CH11357] FX This work was supported by the National Science Foundation and the Department of Energy through the NSF-DOE Partnership on Advanced Combustion Engines Program under Grant CBET-1258646. The work at Tsinghua was supported by the Natural Science Foundation of China under Contracts No. 91441113 and No. 91441120.; The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. This research was funded by DOE's Office of Vehicle Technologies, Office of Energy Efficiency and Renewable Energy under Contract No. DE-AC02-06CH11357. The authors wish to thank Gurpreet Singh and Leo Breton, program managers at DOE, for their support. NR 75 TC 1 Z9 1 U1 12 U2 12 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0016-2361 EI 1873-7153 J9 FUEL JI Fuel PD MAR 1 PY 2017 VL 191 BP 339 EP 349 DI 10.1016/j.fuel.2016.11.083 PG 11 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EF6HP UT WOS:000390432000035 ER PT J AU Sun, K Wang, XS Li, YW Nejabatkhah, F Mei, Y Lu, XN AF Sun, Kai Wang, Xiaosheng Li, Yun Wei Nejabatkhah, Farzam Mei, Yang Lu, Xiaonan TI Parallel Operation of Bidirectional Interfacing Converters in a Hybrid AC/DC Microgrid Under Unbalanced Grid Voltage Conditions SO IEEE TRANSACTIONS ON POWER ELECTRONICS LA English DT Article DE Bidirectional interfacing converter; hybrid ac/dc microgrid; parallel converters; unbalanced grid voltages ID DISTRIBUTED GENERATION INVERTERS; REACTIVE POWER-CONTROL; CONTROL SCHEME; CONTROL STRATEGY; SYSTEMS; SUPPORT; DESIGN; FAULTS; AC AB Today, interests on hybrid ac/dc microgrids, which contain the advantages of both ac and dc microgrids, are growing rapidly. In the hybrid ac/dc microgrid, the parallel-operated ac/dc bidirectional interfacing converters (IFCs) are increasingly used for large capacity renewable energy sources or as the interlinking converters between the ac and dc subsystems. When unbalanced grid faults occur, the active power transferred by the parallel-operated IFCs must be kept constant and oscillation-free to stabilize the dc bus voltage. However, under conventional control strategies in unbalanced grid conditions, the active power transfer capability of IFCs is affected due to the converters' current rating limitations. Moreover, unbalanced voltage adverse effects on IFCs (such as output power oscillations, dc-link ripples, and output current enhancement) could be amplified by the number of parallel converters. Therefore, this paper investigates parallel operation of IFCs in hybrid ac/dc microgrids under unbalanced ac grid conditions and proposes a novel control strategy to enhance the active power transfer capability with zero active power oscillation. The proposed control strategy employs a new current sharing method which introduces adjustable current reference coefficients for parallel IFCs. In the proposed control strategy, only one IFC, named as redundant IFC, needs to be designed and installed with higher current rating to ensure the constant and oscillation-free output active power of parallel IFCs. Simulation and experimental results verify the feasibility and effectiveness of the proposed control strategy. C1 [Sun, Kai; Wang, Xiaosheng] Tsinghua Univ, Dept Elect Engn, State Key Lab Power Syst, Beijing 100084, Peoples R China. [Li, Yun Wei; Nejabatkhah, Farzam] Univ Alberta, Dept Elect & Comp Engn, Edmonton, AB T6G 2R3, Canada. [Mei, Yang] North China Univ Technol, Coll Elect & Control Engn, Beijing 100144, Peoples R China. [Lu, Xiaonan] Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA. RP Sun, K (reprint author), Tsinghua Univ, Dept Elect Engn, State Key Lab Power Syst, Beijing 100084, Peoples R China. EM sun-kai@mail.tsinghua.edu.cn; wangxs07@163.com; yunwei.li@ualberta.ca; nejabatk@ualberta.ca; meiy@ncut.edu.cn; xiaonan.charles.lu@gmail.com FU National High Technology Research and Development Program (863 Program) [2015AA050606]; National International Science and Technology Cooperation Project [2014DFG62610]; National Natural Science Foundation of China [51177083]; State Key Lab of Power Systems in Tsinghua University, China [SKLD14M01] FX This work was supported by the National High Technology Research and Development Program (863 Program, 2015AA050606), by the National International Science and Technology Cooperation Project 2014DFG62610, by the National Natural Science Foundation of China under Grant 51177083, and by the State Key Lab of Power Systems under Grant SKLD14M01 in Tsinghua University, China. Recommended for publication by Associate Editor J. A. Pomilio. NR 33 TC 1 Z9 1 U1 25 U2 25 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8993 EI 1941-0107 J9 IEEE T POWER ELECTR JI IEEE Trans. Power Electron. PD MAR PY 2017 VL 32 IS 3 BP 1872 EP 1884 DI 10.1109/TPEL.2016.2555140 PG 13 WC Engineering, Electrical & Electronic SC Engineering GA EF9TW UT WOS:000390674700018 ER PT J AU Frazer, L Chang, KB Schaller, RD Poeppelmeier, KR Ketterson, JB AF Frazer, Laszlo Chang, Kelvin B. Schaller, Richard D. Poeppelmeier, Kenneth R. Ketterson, John B. TI Vacancy relaxation in cuprous oxide (Cu2-xO1-y) SO JOURNAL OF LUMINESCENCE LA English DT Article DE Vacancy; Cuprous oxide; Phonon; Exciton; Stoichiometry; Bound exciton ID EXCITON LUMINESCENCE; COPPER VACANCIES; OXYGEN VACANCIES; PHONON EMISSION; CU2O; PHOTOLUMINESCENCE; SPECTROSCOPY; GROWTH; PARAEXCITONS; TEMPERATURE AB Phonons are produced when an excited vacancy in cuprous oxide (Cu2O) relaxes. Time resolved luminescence was used to find the excited copper vacancy (acceptor) and oxygen vacancy (donor) trap levels and lifetimes. It was also used to determine the typical energy and number of phonons in the phonon pulses emitted by vacancies. The vacancy properties of cuprous oxide are controlled by several synthesis parameters and by the temperature. We directly demonstrate the absorption of light by oxygen vacancies with transient absorption. Copper and oxygen vacancies behave differently, in part because the two kinds of traps capture carriers from different states. For example, the copper vacancy luminescence lifetime is around 25 times greater at low temperature. However, both kinds of vacancy luminescence are consistent with a Poissonian multiple phonon emission model. (C) 2016 Elsevier B.V. All rights reserved. C1 [Frazer, Laszlo] Temple Univ, Dept Chem, 1901 N 13th St, Philadelphia, PA 19122 USA. [Frazer, Laszlo] Temple Univ, Ctr Computat Design Funct Layered Mat, 1901 N 13th St, Philadelphia, PA 19122 USA. [Chang, Kelvin B.; Schaller, Richard D.; Poeppelmeier, Kenneth R.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Schaller, Richard D.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 South Cass Ave,Bldg 440, Argonne, IL 60439 USA. [Poeppelmeier, Kenneth R.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA. [Ketterson, John B.] Northwestern Univ, Dept Phys, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Ketterson, John B.] Northwestern Univ, Dept Elect Engn & Comp Sci, 2145 Sheridan Rd, Evanston, IL 60208 USA. RP Frazer, L (reprint author), Temple Univ, Dept Chem, 1901 N 13th St, Philadelphia, PA 19122 USA.; Frazer, L (reprint author), Temple Univ, Ctr Computat Design Funct Layered Mat, 1901 N 13th St, Philadelphia, PA 19122 USA.; Frazer, L (reprint author), UNSW, Sch Chem, Sydney, NSW 2052, Australia. EM jl@laszlofrazer.com OI Frazer, Laszlo/0000-0003-3574-8003 FU NSF IGERT [DGE-0801685]; Institute for Sustainability and Energy at Northwestern (ISEN); NSF [DMR-1307698]; Argonne National Laboratory under U.S. Department of Energy [DE-AC02-06CH11357]; Center for Inverse Design, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC36-08GO28308]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; MRSEC program of the NSF at the MRC of Northwestern [DMR-1121262] FX L.F. was supported by NSF IGERT DGE-0801685 and the Institute for Sustainability and Energy at Northwestern (ISEN). Crystal growth was supported by NSF DMR-1307698 and in part by Argonne National Laboratory under U.S. Department of Energy contract DE-AC02-06CH11357. K.C. was supported as part of the Center for Inverse Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under award number DE-AC36-08GO28308. Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. This work made use of the X-ray and OMM Facilities supported by the MRSEC program of the NSF DMR-1121262 at the MRC of Northwestern. NR 51 TC 1 Z9 1 U1 25 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-2313 EI 1872-7883 J9 J LUMIN JI J. Lumines. PD MAR PY 2017 VL 183 BP 281 EP 290 DI 10.1016/j.jlumin.2016.11.011 PG 10 WC Optics SC Optics GA EF9WW UT WOS:000390682900040 ER PT J AU Lanctot, MJ Snipes, JA Reimerdes, H Paz-Soldan, C Logan, N Hanson, JM Buttery, RJ deGrassie, JS Garofalo, AM Gray, TK Grierson, BA King, JD Kramer, GJ La Haye, RJ Pace, DC Park, JK Salmi, A Shiraki, D Strait, EJ Solomon, WM Tala, T Van Zeeland, MA AF Lanctot, M. J. Snipes, J. A. Reimerdes, H. Paz-Soldan, C. Logan, N. Hanson, J. M. Buttery, R. J. deGrassie, J. S. Garofalo, A. M. Gray, T. K. Grierson, B. A. King, J. D. Kramer, G. J. La Haye, R. J. Pace, D. C. Park, J. -K. Salmi, A. Shiraki, D. Strait, E. J. Solomon, W. M. Tala, T. Van Zeeland, M. A. TI A path to stable low-torque plasma operation in ITER with test blanket modules SO NUCLEAR FUSION LA English DT Article DE test blanket modules; error fields; ITER; DIII-D ID DIII-D; ERROR-FIELD; WALL AB New experiments in the low-torque ITER Q = 10 scenario on DIII-D demonstrate that n = 1 magnetic fields from a single row of ex-vessel control coils enable operation at ITER performance metrics in the presence of applied non-axisymmetric magnetic fields from a test blanket module (TBM) mock-up coil. With n = 1 compensation, operation below the ITER-equivalent injected torque is successful at three times the ITER equivalent toroidal magnetic field ripple for a pair of TBMs in one equatorial port, whereas the uncompensated TBM field leads to rotation collapse, loss of H-mode and plasma current disruption. In companion experiments at high plasma beta, where the n = 1 plasma response is enhanced, uncorrected TBM fields degrade energy confinement and the plasma angular momentum while increasing fast ion losses; however, disruptions are not routinely encountered owing to increased levels of injected neutral beam torque. In this regime, n = 1 field compensation leads to recovery of a dominant fraction of the TBM-induced plasma pressure and rotation degradation, and an 80% reduction in the heat load to the first wall. These results show that the n = 1 plasma response plays a dominant role in determining plasma stability, and that n = 1 field compensation alone not only recovers most of the impact on plasma performance of the TBM, but also protects the first wall from potentially damaging heat flux. Despite these benefits, plasma rotation braking from the TBM fields cannot be fully recovered using standard error field control. Given the uncertainty in extrapolation of these results to the ITER configuration, it is prudent to design the TBMs with as low a ferromagnetic mass as possible without jeopardizing the TBM mission. C1 [Lanctot, M. J.; Paz-Soldan, C.; Buttery, R. J.; deGrassie, J. S.; Garofalo, A. M.; King, J. D.; La Haye, R. J.; Pace, D. C.; Strait, E. J.; Van Zeeland, M. A.] Gen Atom Co, POB 85608, San Diego, CA 92186 USA. [Snipes, J. A.] ITER Org, Route Vinon Sur Verdon,CS 90 046, F-13067 St Paul Les Durance, France. [Reimerdes, H.] Ecole Polytech Fed Lausanne, CRPP, CH-1015 Lausanne, Switzerland. [Gray, T. K.; Shiraki, D.] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. [Logan, N.; Grierson, B. A.; Kramer, G. J.; Park, J. -K.; Solomon, W. M.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Hanson, J. M.] Columbia Univ, New York, NY 10027 USA. [Salmi, A.; Tala, T.] Assoc EURATOM Tekes, FI-02044 Espoo, Finland. [Lanctot, M. J.; King, J. D.] US DOE, 1000 Independence Ave SW, Washington, DC 20585 USA. RP Lanctot, MJ (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA.; Lanctot, MJ (reprint author), US DOE, 1000 Independence Ave SW, Washington, DC 20585 USA. EM matthew.lanctot@science.doe.gov FU U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences [DE-FC02-04ER54698, DE-AC05-00OR22725, DE-AC02-09CH11466, SC-G903402, DE-FG02-04ER54761] FX The authors express their appreciation to many members of the DIII-D operations staff for their support during the 2014 TBM campaign including Arnie Kellman, Edward Allen and Richard Lee. We also acknowledge substantial effort by Rejean Boivin, Armando Chavez and Anthony Horton during the re-installation of the TBM and TBM-related diagnostics. This material is based upon work supported in part by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences, using the DIII-D National Fusion Facility, a DOE Office of Science user facility, under awards DE-FC02-04ER54698, DE-AC05-00OR22725, DE-AC02-09CH11466, SC-G903402 and DE-FG02-04ER54761. DIII-D data shown in this paper can be obtained in digital format by following the links at https://fusion.gat.com/global/D3D_DMP. The views and opinions expressed herein do not necessarily reflect those of the ITER Organization. ITER is a Nuclear Facility INB-174. NR 35 TC 0 Z9 0 U1 10 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD MAR PY 2017 VL 57 IS 3 AR 036004 DI 10.1088/1741-4326/57/3/036004 PG 14 WC Physics, Fluids & Plasmas SC Physics GA EG1CP UT WOS:000390769600004 ER PT J AU Salzbrenner, BC Rodelas, JM Madison, JD Jared, BH Swiler, LP Shen, YL Boyce, BL AF Salzbrenner, Bradley C. Rodelas, Jeffrey M. Madison, Jonathan D. Jared, Bradley H. Swiler, Laura P. Shen, Yu-Lin Boyce, Brad L. TI High-throughput stochastic tensile performance of additively manufactured stainless steel SO JOURNAL OF MATERIALS PROCESSING TECHNOLOGY LA English DT Article DE Additive manufacturing; Rapid prototyping; 3D printing; Deformation; Tensile; Statistics ID MECHANICAL-PROPERTIES; LASER; STRENGTH; BEHAVIOR; MICROSTRUCTURE AB An adage within the Additive Manufacturing (AM) community is that "complexity is free". Complicated geometric features that normally drive manufacturing cost and limit design options are not typically problematic in AM. While geometric complexity is usually viewed from the perspective of part design, this advantage of AM also opens up new options in rapid, efficient material property evaluation and qualification. In the current work, an array of 100 miniature tensile bars are produced and tested for a comparable cost and in comparable time to a few conventional tensile bars. With this technique, it is possible to evaluate the stochastic nature of mechanical behavior. The current study focuses on stochastic yield strength, ultimate strength, and ductility as measured by strain at failure (elongation). However, this method can be used to capture the statistical nature of many mechanical properties including the full stress-strain constitutive response, elastic modulus, work hardening, and fracture toughness. Moreover, the technique could extend to strain-rate and temperature dependent behavior. As a proof of concept, the technique is demonstrated on a precipitation hardened stainless steel alloy, commonly known as 17-4PH, produced by two commercial AM vendors using a laser powder bed fusion process, also commonly known as selective laser melting. Using two different commercial powder bed platforms, the vendors produced material that exhibited slightly lower strength and markedly lower ductility compared to wrought sheet. Moreover, the properties were much less repeatable in the AM materials as analyzed in the context of a Weibull distribution, and the properties did not consistently meet minimum allowable requirements for the alloy as established by AMS. The diminished, stochastic properties were examined in the context of major contributing factors such as surface roughness and internal lack-of-fusion porosity. This high throughput capability is expected to be useful for follow-on extensive parametric studies of factors that affect the statistical reliability of AM components. (C) 2016 Published by Elsevier B.V. C1 [Salzbrenner, Bradley C.; Rodelas, Jeffrey M.; Madison, Jonathan D.; Jared, Bradley H.; Swiler, Laura P.; Boyce, Brad L.] Sandia Natl Labs, Mat Sci & Engn Ctr, POB 5800, Albuquerque, NM 81785 USA. [Shen, Yu-Lin] Univ New Mexico, Dept Mech Engn, Albuquerque, NM 87131 USA. RP Boyce, BL (reprint author), Sandia Natl Labs, Mat Sci & Engn Ctr, POB 5800, Albuquerque, NM 81785 USA. EM blboyce@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors would like to thank John Laing for assistance in the mechanical testing laboratory, Bonnie McKenzie and Amy Allen for scanning electron microscopy support, and Alice Kilgo for metallographic preparation. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 36 TC 0 Z9 0 U1 73 U2 73 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0924-0136 J9 J MATER PROCESS TECH JI J. Mater. Process. Technol. PD MAR PY 2017 VL 241 BP 1 EP 12 DI 10.1016/j.jmatprotec.2016.10.023 PG 12 WC Engineering, Industrial; Engineering, Manufacturing; Materials Science, Multidisciplinary SC Engineering; Materials Science GA EF2UZ UT WOS:000390182400001 ER PT J AU Parga, CJ van Rooyen, IJ Coryell, BD Lloyd, WR Valenti, LN Usman, H AF Parga, C. J. van Rooyen, I. J. Coryell, B. D. Lloyd, W. R. Valenti, L. N. Usman, H. TI Room temperature mechanical properties of electron beam welded zircaloy-4 sheet SO JOURNAL OF MATERIALS PROCESSING TECHNOLOGY LA English DT Article DE TREAT LEU fuel conversion; Zircaloy-4; Electron beam welding; Mechanical properties; Microstructure ID ZIRCONIUM AB Resumption of operations at the Transient Reactor Test (TREAT) facility at Idaho National Laboratory was approved in 2014 to meet U.S. Department of Energy Office of Nuclear Energy objectives in transient testing of nuclear fuels. In parallel, the National Nuclear Security Administration, through the Office of Material Management and Minimization, is converting TREAT from its existing highly enriched uranium core to a low-enriched uranium core. This effort entails designing, fabricating, and qualifying a new TREAT low-enriched uranium fuel assembly, while maintaining TREAT's experimental performance capabilities. Zircaloy-4 is being evaluated as TREAT low-enriched uranium assembly material. A preliminary study on the room temperature mechanical properties of as-received and electron beam welded Zircaloy-4 sheet (1.6 mm) is presented. The sheet was high-vacuum electron beam welded using a three-pass process with varying heat input: (1) tack welding (10.5 J/mm), (2) seams welded (36.7 J/mm), and (3) sealed (15.7 J/mm). As-received and electron beam welded specimens show comparable properties. Zircaloy-4 displays anisotropy between the transverse and longitudinal directions. Tensile properties measured for the transverse direction display higher yield strength, reduction of area, and slightly lower tensile strength and ductility than for the longitudinal (i.e., rolling) direction. Weld and base metal hardness are comparable, while hardness at the heat-affected-zone is slightly higher. Microscopic examinations show distinct microstructure morphology and grain size from weld to base metal. A correlation between welding parameters, mechanical properties, and microstructural features was established for electron beam welded Zircaloy-4 sheet. Published by Elsevier B.V. C1 [Parga, C. J.; van Rooyen, I. J.] Idaho Natl Lab, Fuel Performance & Design Dept, Idaho Falls, ID 83415 USA. [Coryell, B. D.] Idaho Natl Lab, Engn Anal Dept, Idaho Falls, ID 83415 USA. [Lloyd, W. R.] Idaho Natl Lab, Mat Sci & Engn Dept, Idaho Falls, ID 83415 USA. [Valenti, L. N.] Idaho Natl Lab, Expt Design & Anal Dept, Idaho Falls, ID 83415 USA. [Usman, H.] Univ Syiah Kuala, Min Engn Dept, Fac Engn, Banda Aceh, Indonesia. RP van Rooyen, IJ (reprint author), Idaho Natl Lab, Fuel Performance & Design Dept, Idaho Falls, ID 83415 USA. EM isabella.vanrooyen@inl.gov FU U.S. Department of Energy, National Nuclear Security Administration FX This work has been performed under the auspices of and supported by the U.S. Department of Energy, National Nuclear Security Administration. Jatu Burns, Allyssa Bateman, Bryan Forsmann, and Todd Morris are acknowledged for nanohardness, electron microscopy, optical microscopy, and sample preparation. NR 21 TC 0 Z9 0 U1 12 U2 12 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0924-0136 J9 J MATER PROCESS TECH JI J. Mater. Process. Technol. PD MAR PY 2017 VL 241 BP 73 EP 85 DI 10.1016/j.jmatprotec.2016.11.001 PG 13 WC Engineering, Industrial; Engineering, Manufacturing; Materials Science, Multidisciplinary SC Engineering; Materials Science GA EF2UZ UT WOS:000390182400008 ER PT J AU Hendrickson, M Mantri, SA Ren, Y Alam, T Soni, V Gwalani, B Styles, M Choudhuri, D Banerjee, R AF Hendrickson, M. Mantri, S. A. Ren, Y. Alam, T. Soni, V. Gwalani, B. Styles, M. Choudhuri, D. Banerjee, R. TI The evolution of microstructure and microhardness in a biomedical Ti-35Nb-7Zr-5Ta alloy SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID TI-NB-TA; BETA-TITANIUM ALLOY; OMEGA-ASSISTED ALPHA; ZR-O ALLOYS; MECHANICAL-PROPERTIES; PHASE-TRANSFORMATIONS; DEFORMATION-BEHAVIOR; STRENGTHENING MECHANISMS; MO ALLOYS; PRECIPITATION AB beta-Ti alloys are promising candidates for biomedical applications due to their high strength, high corrosion and wear resistance, and low elastic modulus. This study focuses on phase evolution in a low modulus Ti-35Nb-7Zr-5Ta (TNZT) alloy, systematically examined via isochronal and isothermal annealing, and its influence on microhardness. The observations indicate that the highest microhardness value was achieved at an aging temperature of 400 A degrees C. The microstructural evolution at this temperature was investigated via systematic isothermal annealing treatments, and the results indicate a progressive transformation from beta + omega + O' (solution treated and quenched) to beta + omega + alpha (after isothermal annealing at 400 A degrees C/6 h), with the dissolution of the metastable orthorhombic O' phase and the formation of the stable alpha phase. The maximum hardness corresponded to a highly refined mixture of co-existing omega and alpha phases after prolonged annealing for 48 h at 400 A degrees C. The coexistence of both omega and alpha phases after such prolonged annealing indicates that at 400 A degrees C, omega is in metastable equilibrium, despite the concurrent precipitation of the equilibrium alpha phase. C1 [Hendrickson, M.; Mantri, S. A.; Alam, T.; Soni, V.; Gwalani, B.; Choudhuri, D.; Banerjee, R.] Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76207 USA. [Ren, Y.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Styles, M.] CSIRO Mfg, Private Bag 10, South Clayton, Vic 3169, Australia. RP Banerjee, R (reprint author), Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76207 USA. EM Raj.Banerjee@unt.edu FU NSF [1309277, 1435611] FX DC and RB would like to thank the funding sources NSF Grant #1309277 and #1435611. NR 42 TC 0 Z9 0 U1 18 U2 18 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 EI 1573-4803 J9 J MATER SCI JI J. Mater. Sci. PD MAR PY 2017 VL 52 IS 6 BP 3062 EP 3073 DI 10.1007/s10853-016-0591-3 PG 12 WC Materials Science, Multidisciplinary SC Materials Science GA EF2AC UT WOS:000390125500006 ER PT J AU Cordero, ZC Dinwiddie, RB Immel, D Dehoff, RR AF Cordero, Zachary C. Dinwiddie, Ralph B. Immel, David Dehoff, Ryan R. TI Nucleation and growth of chimney pores during electron-beam additive manufacturing SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID FILM GROWTH; LASER; DEPOSITION; COMPONENTS; SIMULATION; TI-6AL-4V; POROSITY AB The nucleation and growth of chimney pores during powder-bed electron-beam additive manufacturing is investigated using in situ infrared thermography and micro-computed tomography. The chimney pores are found to nucleate heterogeneously at dimples on the side surfaces of additively manufactured components, and to grow through a molten-film rupture process. Further, these nucleation and growth processes are found to be strongly influenced by the beam diameter. Several strategies for suppressing the formation of chimney pores are discussed in light of these results. C1 [Cordero, Zachary C.; Dinwiddie, Ralph B.; Dehoff, Ryan R.] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37932 USA. [Dinwiddie, Ralph B.; Dehoff, Ryan R.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Immel, David] Savannah River Natl Lab, Savannah River Site, Aiken, SC 29808 USA. RP Cordero, ZC (reprint author), Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37932 USA. EM zachary.cordero@rice.edu RI Dehoff, Ryan/I-6735-2016 OI Dehoff, Ryan/0000-0001-9456-9633 FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT Battelle, LLC. FX This research was sponsored in part by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT Battelle, LLC. The authors acknowledge assistance from Mr. Larry Lowe of the Oak Ridge National Laboratory and Ben George of the Air Force for performing the builds, and Dr. Johan Backlund of the Arcam AB Corp. for providing the beam diameters given in Table 1. ZCC is thankful to Mr. Michael Gibson of the Massachusetts Institute of Technology for a thought-provoking discussion on chimney pore growth. NR 24 TC 0 Z9 0 U1 25 U2 25 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 EI 1573-4803 J9 J MATER SCI JI J. Mater. Sci. PD MAR PY 2017 VL 52 IS 6 BP 3429 EP 3435 DI 10.1007/s10853-016-0631-z PG 7 WC Materials Science, Multidisciplinary SC Materials Science GA EF2AC UT WOS:000390125500039 ER PT J AU Kim, H Lee, S Kim, S Oh, C Ryu, J Kim, J Park, E Hong, S No, K AF Kim, Hongjun Lee, Sunghwan Kim, Suran Oh, Chungik Ryu, Jeongjae Kim, Jaegyu Park, Eugene Hong, Seungbum No, Kwangsoo TI Membrane crystallinity and fuel crossover in direct ethanol fuel cells with Nafion composite membranes containing phosphotungstic acid SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID NANOCOMPOSITE MEMBRANES; TEMPERATURE OPERATION; HEXANEDIOL DIACRYLATE; BUTYL ACRYLATE; METHANOL; ELECTROLYTE; PERFORMANCE; NANOPARTICLES; OXIDATION; FILLER AB We report on the effect of the addition of phosphotungstic acid (PWA) in Nafion membrane on ethanol-crossover and the proton conductivity for DEFC application. A set of PWA-Nafion composite membranes (PWA 0, 5, 10, 15, 20 wt%) was prepared by solution casting and their microstructures, diffraction patterns, permeability, and proton conductivity were systematically characterized. The significant reduction in ethanol-crossover is observed with increasing PWA concentration in PWA-Nafion membranes, which is mainly attributed to an improvement in crystallinity of the membrane. PWA provides additional nucleation sites during solidification leading to higher crystallinity, which is supported by the membrane permeability tests. The proton conductivity of the composites is enhanced with PWA concentration until 15 wt% due to an increase in hopping pathways, while higher PWA of 20 wt% leads to a conductivity decrease possibly due to the excessive particle aggregations that limit ion transports. These PWA-Nafion composites were implemented in prototype DEFC devices as a membrane and the maximum power density achieved was 22% higher than that of commercial Nafion-117 device. C1 [Kim, Hongjun; Kim, Suran; Oh, Chungik; Ryu, Jeongjae; Kim, Jaegyu; Hong, Seungbum; No, Kwangsoo] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Daejeon 305701, South Korea. [Lee, Sunghwan] Baylor Univ, Dept Mech Engn, Waco, TX 76798 USA. [Hong, Seungbum] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. [Park, Eugene] Nelson Mandela African Inst Sci & Technol, Mat & Energy Sci & Engn, Arusha, Tanzania. RP No, K (reprint author), Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Daejeon 305701, South Korea.; Lee, S (reprint author), Baylor Univ, Dept Mech Engn, Waco, TX 76798 USA. EM sunghwan_lee@baylor.edu; ksno@kaist.ac.kr RI Hong, Seungbum/B-7708-2009; Lee, Sunghwan/J-5424-2014 OI Hong, Seungbum/0000-0002-2667-1983; Lee, Sunghwan/0000-0001-6688-8995 FU Mid-career Researcher Program [2010-0015063]; Conversion Research Center Program [2011K000674]; e National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST) and Basic Science Research Program [2015R1D1A1A01056983]; NRF, Korea - Ministry of Education; Baylor University; U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division FX The authors gratefully thank the Mid-career Researcher Program (No. 2010-0015063) and Conversion Research Center Program (No. 2011K000674) through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST) and Basic Science Research Program (No. 2015R1D1A1A01056983) through the NRF, Korea, funded by the Ministry of Education for the financial support. S.L. acknowledges Baylor University faculty startup funds that supported this research. The work at Argonne (S.H., data analysis and contribution to manuscript writing) was supported by U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. The authors also acknowledge technical support from the K-LAB. NR 38 TC 0 Z9 0 U1 57 U2 57 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 EI 1573-4803 J9 J MATER SCI JI J. Mater. Sci. PD MAR PY 2017 VL 52 IS 5 BP 2400 EP 2412 DI 10.1007/s10853-016-0534-z PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA EE4YF UT WOS:000389611000003 ER PT J AU Argibay, N Chandross, M Cheng, S Michael, JR AF Argibay, N. Chandross, M. Cheng, S. Michael, J. R. TI Linking microstructural evolution and macro-scale friction behavior in metals SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; SLIDING ELECTRICAL CONTACTS; NANOCRYSTALLINE NI-W; HIGH-CURRENT DENSITY; GRAIN-SIZE; NANOCOMPOSITE COATINGS; MECHANICAL-BEHAVIOR; HARD GOLD; WEAR; DEFORMATION AB A correlation is established between the macro-scale friction regimes of metals and a transition between two dominant atomistic mechanisms of deformation. Metals tend to exhibit bi-stable friction behavior-low and converging or high and diverging. These general trends in behavior are shown to be largely explained using a simplified model based on grain size evolution, as a function of contact stress and temperature, and are demonstrated for self-mated pure copper and gold sliding contacts. Specifically, the low-friction regime (where A mu < 0.5) is linked to the formation of ultra-nanocrystalline surface films (10-20 nm), driving toward shear accommodation by grain boundary sliding. Above a critical combination of stress and temperature-demonstrated to be a material property-shear accommodation transitions to dislocation dominated plasticity and high friction, with A mu > 0.5. We utilize a combination of experimental and computational methods to develop and validate the proposed structure-property relationship. This quantitative framework provides a shift from phenomenological to mechanistic and predictive fundamental understanding of friction for crystalline materials, including engineering alloys. C1 [Argibay, N.; Chandross, M.; Michael, J. R.] Sandia Natl Labs, Mat Sci & Engn Ctr, POB 5800, Albuquerque, NM 87185 USA. [Cheng, S.] Virginia Polytech Inst & State Univ, Dept Phys, Ctr Soft Matter & Biol Phys, Blacksburg, VA 24061 USA. [Cheng, S.] Virginia Polytech Inst & State Univ, Macromol Innovat Inst, Blacksburg, VA 24061 USA. RP Chandross, M (reprint author), Sandia Natl Labs, Mat Sci & Engn Ctr, POB 5800, Albuquerque, NM 87185 USA. EM mechand@sandia.gov OI Cheng, Shengfeng/0000-0002-6066-2968 FU Laboratory Directed Research and Development program at Sandia National Laboratories; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank Prof. Greg Sawyer (U. Florida) for providing insightful critique of the proposed model and its presentation, Stephen Foiles (SNL) for enlightening discussions on determination of grain boundary and stacking fault energies via simulations and comparison with experimental values, Michael Dugger (SNL) and Somuri Prasad (SNL) for numerous helpful discussions about historical research connecting tribological behavior with microstructure and surface composition, Tim Furnish (SNL) for helpful comments about the stacking fault energy of alloys, Paul Kotula (SNL) for acquisition of STEM images, and Brendan Nation (SNL) for assistance with design of experiments and the acquisition of friction and wear data. The authors also acknowledge helpful discussions with Jorge Argibay about time-dependent multi-variate analysis. This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories, a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 66 TC 0 Z9 0 U1 30 U2 30 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 EI 1573-4803 J9 J MATER SCI JI J. Mater. Sci. PD MAR PY 2017 VL 52 IS 5 BP 2780 EP 2799 DI 10.1007/s10853-016-0569-1 PG 20 WC Materials Science, Multidisciplinary SC Materials Science GA EE4YF UT WOS:000389611000032 ER PT J AU Reu, PL Rohe, DP Jacobs, LD AF Reu, Phillip L. Rohe, Daniel P. Jacobs, Laura D. TI Comparison of DIC and LDV for practical vibration and modal measurements SO MECHANICAL SYSTEMS AND SIGNAL PROCESSING LA English DT Article DE DIC; Digital image correlation; LDV; Laser Doppler vibrometry; Modal; Vibration ID DIGITAL IMAGE CORRELATION; FIELD DYNAMIC DISPLACEMENT; CORRELATION PHOTOGRAMMETRY AB We compare laser Doppler vibrometry (LDV) and digital image correlation (DIC) for use in full-field vibration and modal testing. This was done using a simultaneously measured 3D displacement field on a flat 7-in. corner-supported metal plate using pseudorandom excitation via a shaker. We complete a detailed comparison between the techniques and discuss the pros and cons of each. The results show that either technique can be used for quantifying the modal information with the LDV providing better out-of-plane displacement resolution and equivalent in-plane resolution. The strain calculation is considered better in the DIC approach due to the direct tie to the surface displacements. While the LDV does not lose its place as the gold standard for modal testing, DIC has introduced a new and competitive approach that will have significant advantages in certain testing regimes. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Reu, Phillip L.; Rohe, Daniel P.; Jacobs, Laura D.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Reu, PL (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. EM plreu@sandia.gov FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We would like to thank Anthony Tanbakuchi for supplying the Vic data Python script and Hubert Schreier and Micah Simonsen from Correlated Solutions for many helpful conversations. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract no. DE-AC04-94AL85000. NR 16 TC 0 Z9 0 U1 13 U2 13 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0888-3270 J9 MECH SYST SIGNAL PR JI Mech. Syst. Signal Proc. PD MAR 1 PY 2017 VL 86 SI SI BP 2 EP 16 DI 10.1016/j.ymssp.2016.02.006 PN B PG 15 WC Engineering, Mechanical SC Engineering GA EE2BZ UT WOS:000389390000003 ER PT J AU Allen, MS Reu, PL AF Allen, Matthew S. Reu, Phillip L. TI Full-field, non-contact vibration measurement methods: comparisons and applications SO MECHANICAL SYSTEMS AND SIGNAL PROCESSING LA English DT Editorial Material C1 [Allen, Matthew S.] Univ Wisconsin Madison, Madison, WI 53706 USA. [Reu, Phillip L.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Allen, MS (reprint author), Univ Wisconsin Madison, Madison, WI 53706 USA. NR 0 TC 0 Z9 0 U1 2 U2 2 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0888-3270 J9 MECH SYST SIGNAL PR JI Mech. Syst. Signal Proc. PD MAR 1 PY 2017 VL 86 SI SI BP III EP IV PN B PG 2 WC Engineering, Mechanical SC Engineering GA EE2BZ UT WOS:000389390000001 ER PT J AU Feng, BM Wang, HX Zhang, YQ Shan, XY Liu, M Li, F Guo, JH Feng, J Fang, HT AF Feng, Bingmei Wang, Huixin Zhang, Yingqi Shan, Xuyi Liu, Min Li, Feng Guo, Jinghua Feng, Jun Fang, Hai-Tao TI Free-standing hybrid film of less defective graphene coated with mesoporous TiO2 for flexible lithium ion batteries with fast charging/discharging capabilities SO 2D MATERIALS LA English DT Article DE mesoporous; TiO2; graphene; flexible electrode; lithium ion battery ID BINDER-FREE ANODE; ENERGY-STORAGE; COMPOSITE ELECTRODE; CARBON TEXTILES; RECENT PROGRESS; OXIDE-FILMS; CYCLE LIFE; PERFORMANCE; PAPER; NANOSHEETS AB Benefiting from extremely high conductivity, graphene sheets (GS) with very low defect density are preferable to reduced graphene oxide sheets for constructing the free-standing hybrid electrodes of flexible electrochemical energy storage devices. However, due to the hydrophobic nature and deficiency of nucleation sites, how to uniformly and intimately anchor electrochemically active materials onto less defective GS is a challenge. Herein, a free-standing and mechanically flexible hybrid film with two-layer structure, mesoporous TiO2 anchored less defective GS hybrid (mTiO(2)-GS) upper-layer and graphene under-layer, denoted as mTiO(2)-GS/G, is fabricated. The hydrolysis of a Ti glycolate aqueous sol solution were applied to form mTiO(2). The decoration of less defective GS with sodium lignosulfonate (SLS) surfactant is crucial for anchoring TiO2 nanoparticles (NPs). The aromatic rings of SLS favor a non-destructive functionalization of GS through the p-p stacking interaction. The sulfonic acid groups and hydroxyl groups of SLS, respectively, greatly improve the dispersity of GS in water and trigger the nucleation of TiO2 through the oxolation in the hydrolysis of Ti glycolate sol solution. The following characteristics of free-standing mTiO(2)-GS/Gelectrode benefit the fast charging/discharging capabilities: highly conductive graphene framework, ultra-small NPs (similar to 5.0 nm) in mTiO(2) anchored, high specific surface area (202.5 m(2) g(-1)), abundant mesopores (0.32 cm(3) g(-1)),intimate interfacial interaction between mTiO(2) and GS, robust contact between the mTiO(2)-GS upper-layer and an under-layer of bare graphene as the current collector. In coin half-cells, the mTiO(2)-GS/Gelectrode delivers a capacity of 130 mA h g(-1) at 50 C, and 71 mA h g(-1) at 100 C, and it also exhibits excellent cycle stability up to 10 000 cycles under 10 C, with a degradation rate of 0.0033% per cycle. When packed in flexible cells, the mTiO(2)-GS/Gelectrode maintains fast charging/discharging capabilities regardless of being flat or bent. Furthermore, because of the high durability of mTiO(2)-GS/Gelectrode, repeated deformations do not cause extra capacity degradation. C1 [Feng, Bingmei; Wang, Huixin; Zhang, Yingqi; Fang, Hai-Tao] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China. [Shan, Xuyi; Liu, Min; Li, Feng] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China. [Feng, Bingmei; Guo, Jinghua; Feng, Jun] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Fang, HT (reprint author), Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China. EM htfang@hit.edu.cn FU National Natural Science Foundation of China [51272051, 50872026, 51525206, U1401243]; Research Fund for the Doctoral Program of Higher Education of China [20112302110014]; Academic Expert Program of Harbin [RC2012XK017008]; Harbin Institute of Technology; Office of Science, Office of Basic Energy Sciences, of the US. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the National Natural Science Foundation of China (Grant nos. 51272051, 50872026, 51525206 and U1401243), the Research Fund for the Doctoral Program of Higher Education of China (20112302110014), and the Academic Expert Program of Harbin (RC2012XK017008). B F acknowledge the support from Harbin Institute of Technology through the Short-term Visiting Program. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US. Department of Energy under Contract No. DE-AC02-05CH11231. We thank the technical support of Richard Celestre in the experiment performed on BL5.3.1 at the ALS. NR 51 TC 0 Z9 0 U1 267 U2 267 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2053-1583 J9 2D MATER JI 2D Mater. PD MAR PY 2017 VL 4 IS 1 AR 015011 DI 10.1088/2053-1583/4/1/015011 PG 9 WC Materials Science, Multidisciplinary SC Materials Science GA ED4TH UT WOS:000388844000001 ER PT J AU Yi, JY Zhuang, HL Zou, Q Wu, ZM Cao, GX Tang, SW Calder, SA Kent, PRC Mandrus, D Gai, Z AF Yi, Jieyu Zhuang, Houlong Zou, Qiang Wu, Zhiming Cao, Guixin Tang, Siwei Calder, S. A. Kent, P. R. C. Mandrus, David Gai, Zheng TI Competing antiferromagnetism in a quasi-2D itinerant ferromagnet: Fe3GeTe2 SO 2D MATERIALS LA English DT Article DE antiferromagnetism; ferromagnet; 2D material; magnetic force microscopy; ac susceptibility ID BRILLOUIN-ZONE INTEGRATIONS; AUGMENTED-WAVE METHOD; GRAPHENE AB Fe3GeTe2 is known as an air-stable layered metal with itinerant ferromagnetism with a transition temperature of about 220 K. From our extensive dc and ac magnetic measurements, we have determined that the ferromagnetic layers of Fe3GeTe2 actually order antiferromagnetically along the c-axis below 152 K. The antiferromagnetic state was further substantiated by theoretical calculation to be the ground state. A magnetic structure model was proposed to describe the antiferromagnetic ground state as well as competition between antiferromagnetic and ferromagnetic states. Fe3GeTe2 shares many common features with pnictide superconductors and may be a promising system in which to search for unconventional superconductivity. C1 [Yi, Jieyu; Tang, Siwei; Mandrus, David] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Yi, Jieyu; Zhuang, Houlong; Zou, Qiang; Wu, Zhiming; Cao, Guixin; Tang, Siwei; Kent, P. R. C.; Gai, Zheng] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Calder, S. A.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Mandrus, David] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Gai, Z (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM gaiz@ornl.gov RI Zhuang, Houlong/D-8801-2014; Kent, Paul/A-6756-2008; Gai, Zheng/B-5327-2012 OI Zhuang, Houlong/0000-0002-3845-4601; Kent, Paul/0000-0001-5539-4017; Gai, Zheng/0000-0002-6099-4559 FU National Science Foundation [NSF DMR-1410428] FX Imaging, magnetic characterization and theoretical calculation of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. DGM and JYY acknowledge support from the National Science Foundation under Grant No. NSF DMR-1410428. NR 18 TC 1 Z9 1 U1 62 U2 62 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2053-1583 J9 2D MATER JI 2D Mater. PD MAR PY 2017 VL 4 IS 1 AR 011005 DI 10.1088/2053-1583/4/1/011005 PG 6 WC Materials Science, Multidisciplinary SC Materials Science GA ED1VN UT WOS:000388633100001 ER PT J AU Gunnarsson, F Pihl, JA Toops, TJ Skoglundh, M Harelind, H AF Gunnarsson, Fredrik Pihl, Josh A. Toops, Todd J. Skoglundh, Magnus Harelind, Hanna TI Lean NOx reduction over Ag/alumina catalysts via ethanol-SCR using ethanol/gasoline blends SO APPLIED CATALYSIS B-ENVIRONMENTAL LA English DT Article DE Silver-alumina; Ag/Al2O3; HC-SCR; Platinum doping; Lean NOx reduction ID SUPPORTED SILVER CATALYSTS; SELECTIVE REDUCTION; HIGHER HYDROCARBONS; ALUMINA CATALYSTS; HC-SCR; AG-AL2O3 CATALYSTS; NITRIC-OXIDE; EXHAUST-GAS; AG/AL2O3; PROPENE AB This study focuses on the activity for lean NOx reduction over sol-gel synthesized silver alumina (Ag/Al2O3) catalysts, with and without platinum doping, using ethanol (EtOH), EtOH/C3H6 and EtOH/gasoline blends as reducing agents. The effect of ethanol concentration, both by varying the hydrocarbon-to-NOx ratio and by alternating the gasoline concentration in the EtOH/gasoline mixture, is investigated. High activity for NOx reduction is demonstrated for powder catalysts for EtOH and EtOH/C3H6 as well as for monolith coated catalysts (EtOH and EtOH/gasoline). The results show that pure Ag/Al2O3 catalysts display higher NOx reduction and lower light-off temperature as compared to the platinum doped samples. The 4 wt.% Ag/Al2O3 catalyst displays 100% reduction in the range 340-425 degrees C, with up to 37% selectivity towards NH3. These results are also supported by DRIFTS (Diffuse reflection infrared Fourier transform spectroscopy) experiments. The high ammonia formation could, in combination with an NH3-SCR catalyst, be utilized to construct a NOx reduction system with lower fuel penalty cf. stand alone HC-SCR. In addition, it would result in an overall decrease in CO2 emissions. (C) 2016 Elsevier B.V. All rights reserved. C1 [Gunnarsson, Fredrik; Skoglundh, Magnus; Harelind, Hanna] Chalmers, Dept Chem & Chem Engn, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden. [Pihl, Josh A.; Toops, Todd J.] Oak Ridge Natl Lab, Fuels Engines & Emiss Res Ctr, 2360 Cherahala Blvd, Knoxville, IN 37932 USA. RP Harelind, H (reprint author), Chalmers, Dept Chem & Chem Engn, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden. EM hanna.harelind@chalmers.se OI Harelind, Hanna/0000-0002-9564-4276 FU Swedish Energy Agency; Knut and Alice Wallenberg Foundation [KAW 2005.0055]; Area of Advance Transport FX This work has been performed within the Competence Centre for Catalysis, which is hosted by Chalmers University of Technology and financially supported by the Swedish Energy Agency and the member companies AB Volvo, ECAPS AB, Haldor Topsoe A/S, Scania CV AB, Volvo Car Corporation AB and Wartsila Finland Oy. Financial support from Knut and Alice Wallenberg Foundation, Dnr KAW 2005.0055, and Area of Advance Transport are gratefully acknowledged. NR 48 TC 1 Z9 1 U1 74 U2 74 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0926-3373 EI 1873-3883 J9 APPL CATAL B-ENVIRON JI Appl. Catal. B-Environ. PD MAR PY 2017 VL 202 BP 42 EP 50 DI 10.1016/j.apcatb.2016.09.009 PG 9 WC Chemistry, Physical; Engineering, Environmental; Engineering, Chemical SC Chemistry; Engineering GA EC3UK UT WOS:000388052100005 ER PT J AU Hazlett, MJ Moses-Debusk, M Parks, JE Allard, LF Epling, WS AF Hazlett, Melanie J. Moses-Debusk, Melanie Parks, James E., II Allard, Lawrence F. Epling, William S. TI Kinetic and mechanistic study of bimetallic Pt-Pd/Al2O3 catalysts for CO and C3H6 oxidation SO APPLIED CATALYSIS B-ENVIRONMENTAL LA English DT Article DE Oxidation catalyst; CO oxidation; Propylene oxidation; Bimetallic Pt:Pd catalysts ID PD-PT NANOCLUSTERS; CARBON-MONOXIDE; INFRARED-SPECTROSCOPY; SURFACE SEGREGATION; OXIDE SURFACES; SUPPORTED PD; ADSORPTION; PLATINUM; PT/AL2O3; PROPYLENE AB Low temperature combustion (LTC) diesel engines are being developed to meet increased fuel economy demands. However, some LTC engines emit higher levels of CO and hydrocarbons and therefore diesel oxidation catalyst (DOC) efficiency will be critical. Here, CO and propylene oxidation were studied, as representative LTC exhaust components, over model bimetallic Pt-Pd/gamma-Al2O3 catalysts. During CO oxidation tests, monometallic Pt suffered the most extensive inhibition which was correlated to a greater extent of dicarbonyl species formation. Pd and Pd-rich bimetallics were inhibited by carbonate formation at higher temperatures. The 1:1 and 3:1 Pt:Pd bimetallic catalysts did not form the dicarbonyl species to the same extent as the monometallic Pt sample, and therefore did not suffer from the same level of inhibition. Similarly they also did not form carbonates to as large an extent as the Pd-rich samples and were therefore not as inhibited from this intermediate surface species at higher temperature. The Pd-rich samples were relatively poor propylene oxidation catalysts; and partial oxidation product accumulation deactivated these catalysts. Byproducts observed include acetone, ethylene, acetaldehyde, acetic acid, formaldehyde and CO. For CO and propylene co-oxidation, the onset of propylene oxidation was not observed until complete CO oxidation was achieved, and the bimetallics showed higher activity. This was again related to less extensive poisoning, less dicarbonyl species formation and less overall partial oxidation product accumulation. (C) 2016 Elsevier B.V. All rights reserved. C1 [Hazlett, Melanie J.; Epling, William S.] Univ Houston, Dept Chem & Biomol Engn, Houston, TX 77204 USA. [Moses-Debusk, Melanie; Parks, James E., II] Oak Ridge Natl Lab, Fuels Engines & Emiss Res Ctr, Knoxville, TN 37932 USA. [Allard, Lawrence F.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Epling, WS (reprint author), Univ Houston, Dept Chem & Biomol Engn, Houston, TX 77204 USA. EM wsepling@uh.edu FU US Department of Energy; National Science Foundation [CBET 1258688] FX We thank the US Department of Energy and the National Science Foundation (CBET 1258688) for financial support. NR 57 TC 0 Z9 0 U1 117 U2 117 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0926-3373 EI 1873-3883 J9 APPL CATAL B-ENVIRON JI Appl. Catal. B-Environ. PD MAR PY 2017 VL 202 BP 404 EP 417 DI 10.1016/j.apcatb.2016.09.034 PG 14 WC Chemistry, Physical; Engineering, Environmental; Engineering, Chemical SC Chemistry; Engineering GA EC3UK UT WOS:000388052100041 ER PT J AU Wang, AY Guo, YL Gao, F Peden, CHF AF Wang, Aiyong Guo, Yanglong Gao, Feng Peden, Charles H. F. TI Ambient-temperature NO oxidation over amorphous CrOx-ZrO2 mixed oxide catalysts: Significant promoting effect of ZrO2 SO APPLIED CATALYSIS B-ENVIRONMENTAL LA English DT Article DE Oxide catalyst; NO oxidation; Ambient temperature oxidation; CrOx; ZrO2 ID RAY PHOTOELECTRON-SPECTROSCOPY; ONLY 3-WAY CATALYST; ROOM-TEMPERATURE; REDUCTION; CHROMIUM; STORAGE; ADSORPTION; NH3; DEHYDROGENATION; PERFORMANCE AB A series of novel CrOx-ZrO2 mixed oxide catalysts are prepared via a sol-gel method. Within a range of Cr/Zr atomic ratios, the mixed oxides maintain high surface area, homogeneous amorphous phases. As compared to CrOx-only catalysts formed using the same method, the addition of zirconia greatly enhances the catalytic performance for ambient-temperature, low-concentration NO oxidation. X-ray Photoelectron Spectroscopy (XPS) and Electron Paramagnetic Resonance.(EPR) analyses indicate an electronic effect of ZrO2 addition to the oxidation state of Cr. That is, ZrO2 addition induces an increase in surface concentrations of Cr6(+). Rapid deactivation of a pre-reduced catalyst, coupled with the fact that a deactivated catalyst contains lower concentrations of surface Cr6(+), provide rather strong evidence for a Mars-van Krevelen NO oxidation mechanism. Such a mechanism is also consistent with in situ DRIFTS observations. (C) 2016 Elsevier B.V. All rights reserved. C1 [Wang, Aiyong; Guo, Yanglong] East China Univ Sci & Technol, Res Inst Ind Catalysis, Key Lab Adv Mat, Shanghai 200237, Peoples R China. [Wang, Aiyong; Gao, Feng; Peden, Charles H. F.] Pacific Northwest Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. RP Guo, YL (reprint author), East China Univ Sci & Technol, Res Inst Ind Catalysis, Key Lab Adv Mat, Shanghai 200237, Peoples R China.; Gao, F (reprint author), Pacific Northwest Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. EM ylguo@ecust.edu.cn; feng.gao@pnnl.gov FU National Basic Research Program of China [2013CB933200]; National Natural Science Foundation of China [21577035, 21577034]; Commission of Science and Technology of Shanghai Municipality [15DZ1205305]; 111 Project [B08021]; China Scholarship Council; U.S. DOE/Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office FX This work was supported by National Basic Research Program of China (2013CB933200), National Natural Science Foundation of China (21577035, 21577034), Commission of Science and Technology of Shanghai Municipality (15DZ1205305) and 111 Project (B08021). Aiyong Wang gratefully acknowledges the China Scholarship Council for the Joint-Training Scholarship Program with the Pacific Northwest National Laboratory (PNNL). PNNL is operated for the U.S. Department of Energy (DOE) by Battelle. FG and CHFP are supported by the U.S. DOE/Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office. NR 42 TC 0 Z9 0 U1 72 U2 72 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0926-3373 EI 1873-3883 J9 APPL CATAL B-ENVIRON JI Appl. Catal. B-Environ. PD MAR PY 2017 VL 202 BP 706 EP 714 DI 10.1016/j.apcatb.2016.02.045 PG 9 WC Chemistry, Physical; Engineering, Environmental; Engineering, Chemical SC Chemistry; Engineering GA EC3UK UT WOS:000388052100072 ER PT J AU Kalugin, NG Jing, L Morell, ES Dyer, GC Wickey, L Ovezmyradov, M Grine, AD Wanke, MC Shaner, EA Lau, CN Torres, LEFF Fistul, MV Efetov, KB AF Kalugin, Nikolai G. Jing, Lei Suarez Morell, Eric Dyer, Gregory C. Wickey, Lee Ovezmyradov, Mekan Grine, Albert D. Wanke, Michael C. Shaner, Eric A. Lau, Chun Ning Foa Torres, Luis E. F. Fistul, Mikhail V. Efetov, Konstantin B. TI Photoelectric polarization-sensitive broadband photoresponse from interface junction states in graphene SO 2D MATERIALS LA English DT Article DE graphene interface junctions; polarization sensitive photoresponse; interface junction states ID ROOM-TEMPERATURE; PHOTODETECTORS; PHOTOCURRENT; DETECTORS; CRYSTALS AB Graphene has established itself as a promising optoelectronic material. Many details of the photoresponse (PR) mechanisms in graphene in the THz-to-visible range have been revealed, however, new intricacies continue to emerge. Interface junctions, formed at the boundaries between parts of graphene with different number of layers or different stacking orders, and making connection between electrical contacts, provide another peculiar setup to establish PR. Here, we experimentally demonstrate an enhanced polarization sensitive photoelectric PR in graphene sheets containing interface junctions as compared to homogenous graphene sheets in the visible, infrared, and THz spectral regions. Our numerical simulations show that highly localized electronic states are created at the interface junctions, and these states exhibit a unique energy spectrum and enhanced probabilities for optical transitions. The interaction of electrons from interface junction states with electromagnetic fields generates a polarization-sensitive PR that is maximal for the polarization direction perpendicular to the junction interface. C1 [Kalugin, Nikolai G.; Wickey, Lee; Ovezmyradov, Mekan] New Mexico Inst Min & Technol, Dept Mat & Met Engn, Socorro, NM 87801 USA. [Jing, Lei; Lau, Chun Ning] Univ Calif Riverside, Dept Phys, Riverside, CA 92521 USA. [Suarez Morell, Eric] Univ Tecn Federico Santa Maria, Dept Fis, Casilla 110-V, Valparaiso, Chile. [Dyer, Gregory C.; Grine, Albert D.; Wanke, Michael C.; Shaner, Eric A.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Foa Torres, Luis E. F.] Univ Chile, FCFM, Dept Fis, Santiago, Chile. [Fistul, Mikhail V.; Efetov, Konstantin B.] Ruhr Univ Bochum, Theoret Phys 3, D-44801 Bochum, Germany. [Fistul, Mikhail V.; Efetov, Konstantin B.] Natl Univ Sci & Technol MISIS, Moscow 119049, Russia. RP Kalugin, NG (reprint author), New Mexico Inst Min & Technol, Dept Mat & Met Engn, Socorro, NM 87801 USA. EM nikolai.kalugin@nmt.edu RI Suarez Morell, Eric/D-6521-2011; Foa Torres, Luis/B-1186-2008 OI Suarez Morell, Eric/0000-0001-7211-2261; Foa Torres, Luis/0000-0002-6319-9593 FU FONDECYT [11130129]; NSF [ECCS 0925988, ECCS 0926056]; DFG [SFB Transregio 12, SPP 1459 'Graphene']; Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST 'MISiS' [K2-2014-015]; DOE Office of Basic Energy Sciences; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank Stephan Roche and Francois Leonard for fruitful and inspiring discussions, and thank Emil Kadlec and Don Bethke for their help in experiments. ESM acknowledges support from FONDECYT 11130129 grant and LEFFT thanks Program 'Insercion Academica' 2016 of the University of Chile.; We acknowledge support from NSF (projects ECCS #0925988 and ECCS #0926056), and from the SPP 1459 'Graphene' and SFB Transregio 12 by DFG, and from the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST 'MISiS'(K2-2014-015). The work at Sandia National Laboratories was supported by the DOE Office of Basic Energy Sciences. This work was performed, in part, at the Center for Integrated Nanotechnologies, a US Department of Energy, Office of Basic Energy Sciences user facility. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 38 TC 0 Z9 0 U1 117 U2 117 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2053-1583 J9 2D MATER JI 2D Mater. PD MAR PY 2017 VL 4 IS 1 AR UNSP 015002 DI 10.1088/2053-1583/4/1/015002 PG 12 WC Materials Science, Multidisciplinary SC Materials Science GA EB0QZ UT WOS:000387051100002 ER PT J AU Yin, KB Zhang, YY Zhou, YL Sun, LT Chisholm, MF Pantelides, ST Zhou, W AF Yin, Kuibo Zhang, Yu-Yang Zhou, Yilong Sun, Litao Chisholm, Matthew F. Pantelides, Sokrates T. Zhou, Wu TI Unsupported single-atom-thick copper oxide monolayers SO 2D MATERIALS LA English DT Article DE copper oxide; 2D materials; first principles calculations; in situ STEM ID FREESTANDING GRAPHENE; ELECTRONIC-STRUCTURE; MICROSCOPY; FILMS; NANOSHEETS; OXIDATION; CU2O; CUO; MEMBRANES; SURFACES AB Oxide monolayers may present unique opportunities because of the great diversity of properties of these materials in bulk form. However, reports on oxide monolayers are still limited. Here we report the formation of single-atom-thick copper oxide layers with a square lattice both in graphene pores and on graphene substrates using aberration-corrected scanning transmission electron microscopy. First-principles calculations find that CuO is energetically stable and its calculated lattice spacing matches well with the measured value. Furthermore, free-standing copper oxide monolayers are predicted to be semiconductors with band gaps similar to 3 eV. The new wide-bandgap single-atom-thick copper oxide monolayers usher a new frontier to study the highly diverse family of two-dimensional oxides and explore their properties and their potential for new applications. C1 [Yin, Kuibo; Zhou, Yilong; Sun, Litao] Southeast Univ, SEU FEI Nanopico Ctr, Collaborat Innovat Ctr Micro Nano Fabricat Device, Key Lab MEMS,Minist Educ, Nanjing 210096, Jiangsu, Peoples R China. [Yin, Kuibo; Zhang, Yu-Yang; Chisholm, Matthew F.; Pantelides, Sokrates T.; Zhou, Wu] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Zhang, Yu-Yang; Pantelides, Sokrates T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Zhang, Yu-Yang; Pantelides, Sokrates T.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, 221 Kirkland Hall, Nashville, TN 37235 USA. [Sun, Litao] Southeast Univ, Joint Res Inst, Ctr Adv Mat & Manufacture, Suzhou 215123, Peoples R China. [Sun, Litao] Monash Univ, Suzhou 215123, Peoples R China. [Zhou, Wu] Univ Chinese Acad Sci, Sch Phys Sci, CAS Key Lab Vacuum Phys, Beijing 100049, Peoples R China. RP Zhang, YY (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.; Zhang, YY (reprint author), Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.; Zhang, YY (reprint author), Vanderbilt Univ, Dept Elect Engn & Comp Sci, 221 Kirkland Hall, Nashville, TN 37235 USA. EM zhangyuyang.cn@gmail.com; slt@seu.edu.cn; wu.zhou.stem@gmail.com RI Zhou, Wu/D-8526-2011; Zhang, Yu-Yang/F-2078-2011; Yin, Kuibo/G-5812-2011 OI Zhou, Wu/0000-0002-6803-1095; Zhang, Yu-Yang/0000-0002-9548-0021; Yin, Kuibo/0000-0001-5268-6807 FU US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; US DOE Office of Basic Energy Sciences [DE-FG02-09ER46554]; Department of Energy; National Natural Science Foundation of China [11674052, 51420105003, 61274114, 11327901]; national science fund for distinguished young scholars [11525415]; Fundamental Research Funds for the Central Universities [2242016K41039, MTEC-2015M03, NJ20150026]; Natural Science Foundation of Jiangsu Province [BK2012123] FX Electron microscopy experiments and data analysis were performed at Oak Ridge National Laboratory under support from the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division (KY, WZ, and MFC), and through a user project at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. Theoretical calculations were supported by US DOE Office of Basic Energy Sciences, Grant No. DE-FG02-09ER46554 (YYZ and STP). Supercomputer time was provided by the National Center for Supercomputing Applications and Extreme Science and Engineering Discovery Environment (XSEDE) and by the National Energy Research Scientific Computing Center, which is funded by the Department of Energy. Sample preparation and preliminary characterization were performed at Southeast University (YZ, KY and LS) under support from the National Natural Science Foundation of China (Nos. 11674052, 51420105003, 61274114, and 11327901), the national science fund for distinguished young scholars (No. 11525415), the Fundamental Research Funds for the Central Universities (Nos. 2242016K41039, MTEC-2015M03 and NJ20150026), and the Natural Science Foundation of Jiangsu Province (No. BK2012123). We thank Junhao Lin, Xiaohui Hu, Qian He, Miaofang Chi, Juan-Carlos Idrobo, and Andrew Lupini for useful discussions. NR 34 TC 1 Z9 1 U1 158 U2 158 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2053-1583 J9 2D MATER JI 2D Mater. PD MAR PY 2017 VL 4 IS 1 AR 011001 DI 10.1088/2053-1583/4/1/011001 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA EA8PR UT WOS:000386899300001 ER PT J AU Saunders, KO Nicely, NI Wiehe, K Bonsignori, M Meyerhoff, RR Parks, R Walkowicz, WE Aussedat, B Wu, NR Cai, FP Vohra, Y Park, PK Eaton, A Go, EP Sutherland, LL Scearce, RM Barouch, DH Zhang, RJ Von Holle, T Overman, RG Anasti, K Sanders, RW Moody, MA Kepler, TB Korber, B Desaire, H Santra, S Letvin, NL Nabel, GJ Montefiori, DC Tomaras, GD Liao, HX Alam, SM Danishefsky, SJ Haynes, BF AF Saunders, Kevin O. Nicely, Nathan I. Wiehe, Kevin Bonsignori, Mattia Meyerhoff, R. Ryan Parks, Robert Walkowicz, William E. Aussedat, Baptiste Wu, Nelson R. Cai, Fangping Vohra, Yusuf Park, Peter K. Eaton, Amanda Go, Eden P. Sutherland, Laura L. Scearce, Richard M. Barouch, Dan H. Zhang, Ruijun Von Holle, Tarra Overman, R. Glenn Anasti, Kara Sanders, Rogier W. Moody, M. Anthony Kepler, Thomas B. Korber, Bette Desaire, Heather Santra, Sampa Letvin, Norman L. Nabel, Gary J. Montefiori, David C. Tomaras, Georgia D. Liao, Hua-Xin Alam, S. Munir Danishefsky, Samuel J. Haynes, Barton F. TI Vaccine Elicitation of High Mannose-Dependent Neutralizing Antibodies against the V3-Glycan Broadly Neutralizing Epitope in Nonhuman Primates SO CELL REPORTS LA English DT Article ID IMMUNODEFICIENCY-VIRUS TYPE-1; HIV GLYCAN SHIELD; ENVELOPE GLYCOPROTEIN GP120; AFFINITY MATURATION; GLYCOSYLATION PROFILES; CELL LINE; N-GLYCANS; IN-VITRO; POTENT; RECOGNITION AB Induction of broadly neutralizing antibodies (bnAbs) that target HIV-1 envelope (Env) is a goal of HIV-1 vaccine development. A bnAb target is the Env third variable loop (V3)-glycan site. To determine whether immunization could induce antibodies to the V3-glycan bnAb binding site, we repetitively immunized macaques over a 4-year period with an Env expressing V3-high mannose glycans. Env immunizations elicited plasma antibodies that neutralized HIV-1 expressing only high-mannose glycans-a characteristic shared by early bnAb B cell lineage members. A rhesus recombinant monoclonal antibody from a vaccinated macaque bound to the V3-glycan site at the same amino acids as broadly neutralizing antibodies. A structure of the antibody bound to glycan revealed that the three variable heavy-chain complementarity-determining regions formed a cavity into which glycan could insert and neutralized multiple HIV-1 isolates with high-mannose glycans. Thus, HIV-1 Env vaccination induced mannose-dependent antibodies with characteristics of V3-glycan bnAb precursors. C1 [Saunders, Kevin O.; Eaton, Amanda; Montefiori, David C.; Tomaras, Georgia D.] Duke Univ, Sch Med, Dept Surg, Durham, NC 27710 USA. [Nicely, Nathan I.; Wiehe, Kevin; Bonsignori, Mattia; Parks, Robert; Wu, Nelson R.; Cai, Fangping; Sutherland, Laura L.; Scearce, Richard M.; Zhang, Ruijun; Von Holle, Tarra; Overman, R. Glenn; Anasti, Kara; Liao, Hua-Xin; Alam, S. Munir; Haynes, Barton F.] Duke Univ, Sch Med, Dept Med, Durham, NC 27710 USA. [Meyerhoff, R. Ryan; Moody, M. Anthony; Tomaras, Georgia D.; Haynes, Barton F.] Duke Univ, Sch Med, Dept Immunol, Durham, NC 27710 USA. [Tomaras, Georgia D.] Duke Univ, Sch Med, Dept Mol Genet & Microbiol, Durham, NC 27710 USA. [Moody, M. Anthony] Duke Univ, Sch Med, Dept Pediat, Durham, NC 27710 USA. [Saunders, Kevin O.; Nicely, Nathan I.; Wiehe, Kevin; Bonsignori, Mattia; Meyerhoff, R. Ryan; Parks, Robert; Wu, Nelson R.; Cai, Fangping; Eaton, Amanda; Sutherland, Laura L.; Scearce, Richard M.; Zhang, Ruijun; Von Holle, Tarra; Overman, R. Glenn; Anasti, Kara; Moody, M. Anthony; Tomaras, Georgia D.; Liao, Hua-Xin; Alam, S. Munir; Haynes, Barton F.] Duke Univ, Sch Med, Duke Human Vaccine Inst, Durham, NC 27710 USA. [Walkowicz, William E.; Aussedat, Baptiste; Vohra, Yusuf; Park, Peter K.; Danishefsky, Samuel J.] Sloan Kettering Inst Canc Res, New York, NY 10065 USA. [Letvin, Norman L.] Harvard Med Sch, Boston, MA 02215 USA. [Kepler, Thomas B.] Boston Univ, Boston, MA 02215 USA. [Korber, Bette] LANL, Los Alamos, NM 87545 USA. [Go, Eden P.; Desaire, Heather] Univ Kansas, Lawrence, KS 66045 USA. [Nabel, Gary J.] Sanofi, Cambridge, MA 02139 USA. [Sanders, Rogier W.] Univ Amsterdam, Acad Med Ctr, Dept Med Microbiol, NL-1105 AZ Amsterdam, Netherlands. [Barouch, Dan H.] Beth Israel Deaconess Med Ctr, Ctr Virol & Vaccine Res, Boston, MA 02215 USA. RP Saunders, KO (reprint author), Duke Univ, Sch Med, Dept Surg, Durham, NC 27710 USA.; Haynes, BF (reprint author), Duke Univ, Sch Med, Dept Med, Durham, NC 27710 USA.; Haynes, BF (reprint author), Duke Univ, Sch Med, Dept Immunol, Durham, NC 27710 USA.; Saunders, KO; Haynes, BF (reprint author), Duke Univ, Sch Med, Duke Human Vaccine Inst, Durham, NC 27710 USA. EM kevin.saunders@dm.duke.edu; barton.haynes@duke.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [W-31-109-Eng-38]; NIH, NIAID, Division of AIDS Simian Vaccine Evaluation Unit program support under Advanced BioScience Laboratories SVEU [N01-AI-60005]; NIAID [R01-AI120801]; Medical Scientist Training Program (MSTP) [T32GM007171]; Ruth L. Kirschstein National Research Service [F30AI122982-0]; T32 AIDS Training Grant [AI007392]; NIH, NIAID, Division of AIDS UM1 grant [AI100645]; NIAID FX We thank Lawrence Armand, Andrew Foulger, Christina Stolarchuck, and Krissey Lloyd for technical assistance. We also thank the Duke Human Vaccine Institute Flow Cytometry Core. We thank Nathan Vandergrift and R. Wes Rountree for statistical analyses. Crystallography was performed in the Duke University X-ray Crystallography Shared Resource. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under contract no. W-31-109-Eng-38. We are grateful for NIH, NIAID, Division of AIDS Simian Vaccine Evaluation Unit program support under Advanced BioScience Laboratories SVEU contract no. N01-AI-60005. We are grateful for insightful discussions with Dr. Nancy Miller. This work was supported by NIAID extramural project grant R01-AI120801 (to K.O.S.), Medical Scientist Training Program (MSTP) training grant T32GM007171, Ruth L. Kirschstein National Research Service Award F30AI122982-0, NIAID (to R.R.M), T32 AIDS Training Grant AI007392, and NIH, NIAID, Division of AIDS UM1 grant AI100645 for the Center for HIV/AIDS Vaccine Immunology-Immunogen Discovery (CHAVI-ID). B.K., B.F.H., and H.X.L. have filed International Patent Application PCT/US2004/030397 and National Stage Applications directed to CON-S and use as an immunogen. NR 80 TC 0 Z9 0 U1 2 U2 2 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 2211-1247 J9 CELL REP JI Cell Reports PD FEB 28 PY 2017 VL 18 IS 9 BP 2175 EP 2188 DI 10.1016/j.celrep.2017.02.003 PG 14 WC Cell Biology SC Cell Biology GA EP4CO UT WOS:000397328400011 PM 28249163 ER PT J AU Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Asilar, E Bergauer, T Brandstetter, J Brondolin, E Dragicevic, M Ero, J Flechl, M Friedl, M Fruhwirth, R Ghete, VM Hartl, C Hormann, N Hrubec, J Jeitler, M Konig, A Kratschmer, I Liko, D Matsushita, T Mikulec, I Rabady, D Rad, N Rahbaran, B Rohringer, H Schieck, J Strauss, J Waltenberger, W Wulz, CE Dvornikov, O Makarenko, V Zykunov, V Mossolov, V Shumeiko, N Gonzalez, JS Alderweireldt, S De Wolf, EA Janssen, X Lauwers, J de Klundert, MV Van Haevermaet, H Van Mechelen, P Van Remortel, N Van Spilbeeck, A Abu Zeid, S Blekman, F D'Hondt, J Daci, N De Bruyn, I Deroover, K Lowette, S Moortgat, S Moreels, L Olbrechts, A Python, Q Tavernier, S Van Doninck, W Van Mulders, P Van Parijs, I Brun, H Clerbaux, B De Lentdecker, G Delannoy, H Fasanella, G Favart, L Goldouzian, R Grebenyuk, A Karapostoli, G Lenzi, T Leonard, A Luetic, J Maerschalk, T Marinov, A Randle-conde, A Seva, T Vander Velde, C Vanlaer, P Yonamine, R Zenoni, F Zhang, F Cimmino, A Cornelis, T Dobur, D Fagot, A Garcia, G Gul, M Khvastunov, I Poyraz, D Salva, S Schofbeck, R Sharma, A Tytgat, M Van Driessche, W Yazgan, E Zaganidis, N Bakhshiansohi, H Beluffi, C Bondu, O Brochet, S Bruno, G Caudron, A De Visscher, S Delaere, C Delcourt, M Francois, B Giammanco, A Jafari, A Jez, P Komm, M Lemaitre, V Magitteri, A Mertens, A Musich, M Nuttens, C Piotrzkowski, K Quertenmont, L Selvaggi, M Marono, MV Wertz, S Beliy, N Alda, WL Alves, FL Alves, GA Brito, L Hensel, C Moraes, A Pol, ME Teles, PR Das Chagas, EBB Carvalho, W Chinellato, J Custodio, A Da Costa, EM Da Silveira, GG Damiao, DD Martins, CD De Souza, SF Guativa, LMH Malbouisson, H Figueiredo, DM Herrera, CM Mundim, L Nogima, H Da Silva, WLP Santoro, A Sznajder, A Manganote, EJT Pereira, AV Ahuja, S Bernardes, CA Dogra, S Tomei, TRFP Gregores, EM Mercadante, PG Moon, CS Novaes, SF Padula, SS Abad, DR Vargas, JCR Aleksandrov, A Hadjiiska, R Iaydjiev, P Rodozov, M Stoykova, S Sultanov, G Vutova, M Dimitrov, A Glushkov, I Litov, L Pavlov, B Petkov, P Fang, W Ahmad, M Bian, JG Chen, GM Chen, HS Chen, M Chen, Y Cheng, T Jiang, CH Leggat, D Liu, Z Romeo, F Shaheen, SM Spiezia, A Tao, J Wang, C Wang, Z Zhang, H Zhao, J Ban, Y Chen, G Li, Q Liu, S Mao, Y Qian, SJ Wang, D Xu, Z Avila, C Cabrera, A Sierra, LFC Florez, C Gomez, JP Hernandez, CFG Alvarez, JDR Sanabria, JC Godinovic, N Lelas, D Puljak, I Cipriano, PMR Sculac, T Antunovic, Z Kovac, M Brigljevic, V Ferencek, D Kadija, K Micanovic, S Sudic, L Susa, T Attikis, A Mavromanolakis, G Mousa, J Nicolaou, C Ptochos, F Razis, PA Rykaczewski, H Tsiakkouri, D Finger, M Finger, M Jarrin, EC Assran, Y Elkafrawy, T Mahrous, A 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CA CMS Collaboration TI Searches for invisible decays of the Higgs boson in pp collisions at root S=7, 8, and 13 TeV SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Beyond Standard Model; Hadron-Hadron scattering (experiments); Higgs physics ID PORTAL DARK-MATTER; LHC AB Searches for invisible decays of the Higgs boson are presented. The data collected with the CMS detector at the LHC correspond to integrated luminosities of 5.1, 19.7, and 2.3 fb(-1) at centre-of-mass energies of 7, 8, and 13TeV, respectively. The search channels target Higgs boson production via gluon fusion, vector boson fusion, and in association with a vector boson. Upper limits are placed on the branching fraction of the Higgs boson decay to invisible particles, as a function of the assumed production cross sections. 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P.; Tosi, N.] INFN, Sez Bologna, Bologna, Italy. [Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Chhibra, S. S.; Codispoti, G.; Cuffani, M.; Fanfani, A.; Fasanella, D.; Navarria, F. L.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.] Univ Bologna, Bologna, Italy. [Albergo, S.; Chiorboli, M.; Costa, S.; Di Mattia, A.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.] INFN, Sez Catania, Catania, Italy. [Albergo, S.; Chiorboli, M.; Costa, S.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.] Univ Catania, Catania, Italy. [Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Viliani, L.] INFN, Sez Firenze, Florence, Italy. [Ciulli, V.; D'Alessandro, R.; Focardi, E.; Gori, V.; Lenzi, P.; Viliani, L.] Univ Firenze, Florence, Italy. [Fabbri, F.; Benussi, L.; Bianco, S.; Piccolo, D.; Primavera, F.] INFN, Lab Nazl Frascati, Frascati, Italy. [Calvelli, V.; Ferro, F.; Lo Vetere, M.; Monge, M. R.; Robutti, E.; Tosi, S.] INFN, Sez Genova, Genoa, Italy. [Calvelli, V.; Lo Vetere, M.; Monge, M. R.; Tosi, S.] Univ Genoa, Genoa, Italy. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Manzoni, R. A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Pigazzini, S.; Ragazzi, S.; de Fatis, T. Tabarelli] INFN, Sez Milano Bicocca, Milan, Italy. [Dinardo, M. E.; Fiorendi, S.; Ghezzi, A.; Govoni, P.; Manzoni, R. A.; Paganoni, M.; Ragazzi, S.; de Fatis, T. Tabarelli] Univ Milano Bicocca, Milan, Italy. [Buontempo, S.; Cavallo, N.; Di Guida, S.; Esposito, M.; Fabozzi, F.; Fienga, F.; Iorio, A. O. M.; Lanza, G.; Lista, L.; Meola, S.; Paolucci, P.; Sciacca, C.] INFN, Sez Napoli, Naples, Italy. [Esposito, M.; Fienga, F.; Iorio, A. O. M.; Sciacca, C.] Univ Naples Federico II, Naples, Italy. [Cavallo, N.; Fabozzi, F.] Univ Basilicata, Potenza, Italy. [Di Guida, S.; Meola, S.] Univ G Marconi, Rome, Italy. [Azzi, P.; Bacchetta, N.; Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; De Oliveira, A. Carvalho Antunes; Checchia, P.; Dall'Osso, M.; Manzano, P. De Castro; Dorigo, T.; Dosselli, U.; Gasparini, F.; Gasparini, U.; Gozzelino, A.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Zotto, P.; Zumerle, G.] INFN, Sez Padova, Padua, Italy. [Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; De Oliveira, A. Carvalho Antunes; Dall'Osso, M.; Gasparini, F.; Gasparini, U.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Zotto, P.; Zumerle, G.] Univ Padua, Padua, Italy. Univ Trento, Trento, Italy. [Braghieri, A.; Magnani, A.; Montagna, P.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vai, I.; Vitulo, P.] INFN, Sez Pavia, Pavia, Italy. [Magnani, A.; Montagna, P.; Ratti, S. P.; Riccardi, C.; Vai, I.; Vitulo, P.] Univ Pavia, Pavia, Italy. [Solestizi, L. Alunni; Bilei, G. M.; Ciangottini, D.; Fano, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.] INFN, Sez Perugia, Perugia, Italy. [Solestizi, L. Alunni; Ciangottini, D.; Fano, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Santocchia, A.] Univ Perugia, Perugia, Italy. [Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.] INFN, Sez Pisa, Pisa, Italy. [Messineo, A.; Rizzi, A.; Tonelli, G.] Univ Pisa, Pisa, Italy. [Donato, S.; Ligabue, F.] Scuola Normale Super Pisa, Pisa, Italy. [Barone, L.; Cavallari, F.; Cipriani, M.; Del Re, D.; Diemoz, M.; Gelli, S.; Longo, E.; Margaroli, F.; Marzocchi, B.; Meridiani, P.; Organtini, G.; Paramatti, R.; Preiato, F.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.] INFN, Sez Roma, Rome, Italy. [Barone, L.; Cipriani, M.; Del Re, D.; Gelli, S.; Longo, E.; Margaroli, F.; Marzocchi, B.; Organtini, G.; Preiato, F.; Rahatlou, S.; Santanastasio, F.] Univ Rome, Rome, Italy. [Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bartosik, N.; Bellan, R.; Biino, C.; Cartiglia, N.; Cenna, F.; Costa, M.; Covarelli, R.; Degano, A.; Demaria, N.; Finco, L.; Kiani, B.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Ruspa, M.; Sacchi, R.; Shchelina, K.; Sola, V.; Solano, A.; Staiano, A.; Traczyk, P.] INFN, Sez Torino, Turin, Italy. [Amapane, N.; Argiro, S.; Bellan, R.; Cenna, F.; Costa, M.; Covarelli, R.; Degano, A.; Finco, L.; Kiani, B.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Sacchi, R.; Shchelina, K.; Solano, A.; Traczyk, P.] Univ Turin, Turin, Italy. [Arcidiacono, R.; Arneodo, M.; Ruspa, M.] Univ Piemonte Orientale, Novara, Italy. [Belforte, S.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Zanetti, A.] INFN, Sez Trieste, Trieste, Italy. [Della Ricca, G.] Univ Trieste, Trieste, Italy. [Kim, D. H.; Kim, G. N.; Kim, M. S.; Lee, S.; Lee, S. W.; Oh, Y. D.; Sekmen, S.; Son, D. C.; Yang, Y. C.] Kyungpook Natl Univ, Daegu, South Korea. [Lee, A.] Chonbuk Natl Univ, Jeonju, South Korea. [Kim, H.] Chonnam Natl Univ, Inst Universe & Elementary Particles, Kwangju, South Korea. [Cifuentes, J. A. Brochero; Kim, T. J.] Hanyang Univ, Seoul, South Korea. [Lee, S.; Cho, S.; Choi, S.; Go, Y.; Gyun, D.; Ha, S.; Hong, B.; Jo, Y.; Kim, Y.; Lee, B.; Lee, K.; Lee, K. S.; Lim, J.; Park, S. K.; Roh, Y.] Korea Univ, Seoul, South Korea. [Almond, J.; Kim, J.; Lee, H.; Oh, S. B.; Radburn-Smith, B. C.; Seo, S. H.; Yang, U. K.; Yoo, H. D.; Yu, G. B.] Seoul Natl Univ, Seoul, South Korea. [Kim, H.; Choi, M.; Kim, J. H.; Lee, J. S. H.; Park, I. C.; Ryu, G.; Ryu, M. S.] Univ Seoul, Seoul, South Korea. [Choi, Y.; Goh, J.; Hwang, C.; Lee, J.; Yu, I.] Sungkyunkwan Univ, Suwon, South Korea. [Dudenas, V.; Juodagalvis, A.; Vaitkus, J.] Vilnius Univ, Vilnius, Lithuania. [Ahmed, I.; Ibrahim, Z. A.; Komaragiri, J. R.; Ali, M. A. B. Md; Idris, F. Mohamad; Abdullah, W. A. T. Wan; Yusli, M. N.; Zolkapli, Z.] Univ Malaya, Natl Ctr Particle Phys, Kuala Lumpur, Malaysia. [Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-De La Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Magana Villalba, R.; Mejia Guisao, J.; Sanchez-Hernandez, A.] IPN, Ctr Invest & Estudios Avanzados, Mexico City, DF, Mexico. [Carrillo Moreno, S.; Oropeza Barrera, C.; Vazquez Valencia, F.] Univ Iberoamer, Mexico City, DF, Mexico. [Carpinteyro, S.; Pedraza, I.; Salazar Ibarguen, H. A.; Uribe Estrada, C.] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Morelos Pineda, A.] Univ Autonoma San Luis Potosi, San Luis Potosi, Mexico. [Krofcheck, D.] Univ Auckland, Auckland, New Zealand. [Butler, P. H.] Univ Canterbury, Christchurch, New Zealand. [Ahmad, M.; Ahmad, A.; Hassan, Q.; Hoorani, H. R.; Khan, W. A.; Saddique, A.; Shah, M. A.; Shoaib, M.; Waqas, M.] Quaid I Azam Univ, Natl Ctr Phys, Islamabad, Pakistan. [Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Zalewski, P.] Natl Ctr Nucl Res, Otwock, Poland. [Bunkowski, K.; Byszuk, A.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Olszewski, M.; Walczak, M.] Univ Warsaw, Fac Phys, Inst Expt Phys, Warsaw, Poland. [Bargassa, P.; Da Cruz E Silva, C. Beirao; Di Francesco, A.; Faccioli, P.; Parracho, P. G. Ferreira; Gallinaro, M.; Hollar, J.; Leonardo, N.; Iglesias, L. Lloret; Nemallapudi, M. V.; Antunes, J. Rodrigues; Seixas, J.; Toldaiev, O.; Vadruccio, D.; Varela, J.; Vischia, P.] Lab Instrumentacao & Fis Expt Particulars, Lisbon, Portugal. [Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Lanev, A.; Malakhov, A.; Matveev, V.; Palichik, V.; Perelygin, V.; Savina, M.; Shmatov, S.; Shulha, S.; Skatchkov, N.; Smirnov, V.; Voytishin, N.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Chtchipounov, L.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Kuznetsova, E.; Murzin, V.; Oreshkin, V.; Sulimov, V.; Vorobyev, A.] Petersburg Nucl Phys Inst, St Petersburg, Russia. [Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Karneyeu, A.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.] Inst Nucl Res, Moscow, Russia. [Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Pozdnyakov, I.; Safronov, G.; Spiridonov, A.; Toms, M.; Vlasov, E.; Zhokin, A.] Inst Theoret & Expt Phys, Moscow, Russia. [Bylinkin, A.] Moscow Inst Phys & Technol, Moscow, Russia. [Chistov, R.; Danilov, M.; Rusinov, V.] Natl Res Nucl Univ, Moscow Engn Phys Inst MEPhI, Moscow, Russia. [Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Rusakov, S. V.; Terkulov, A.] PN Lebedev Phys Inst, Moscow, Russia. [Baskakov, A.; Belyaev, A.; Boos, E.; Bunichev, V.; Dubinin, M.; Dudko, L.; Gribushin, A.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Miagkov, I.; Obraztsov, S.; Perfilov, M.; Petrushanko, S.; Savrin, V.] Lomonosov Moscow State Univ, Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Blinov, V.; Skovpen, Y.] Novosibirsk State Univ, Novosibirsk, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Elumakhov, D.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] State Res Ctr Russian Federat, Inst High Energy Phys, Protvino, Russia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Dordevic, M.; Milosevic, J.; Rekovic, V.] Univ Belgrade, Fac Phys, Belgrade, Serbia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Dordevic, M.; Milosevic, J.; Rekovic, V.] Vinca Inst Nucl Sci, Belgrade, Serbia. [Alcaraz Maestre, J.; Barrio Luna, M.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Escalante Del Valle, A.; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Perez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Soares, M. S.] CIEMAT, Madrid, Spain. [de Troconiz, J. F.; Missiroli, M.; Moran, D.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Fernandez Menendez, J.; Gonzalez Caballero, I.; Gonzalez Fernandez, J. R.; Palencia Cortezon, E.; Sanchez Cruz, S.; Suarez Andres, I.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Cabrillo, I. J.; Calderon, A.; Castineiras De Saa, J. R.; Curras, E.; Fernandez, M.; Garcia-Ferrero, J.; Gomez, G.; Lopez Virto, A.; Marco, J.; Martinez Rivero, C.; Matorras, F.; Piedra Gomez, J.; Rodrigo, T.; Ruiz-Jimeno, A.; Scodellaro, L.; Trevisani, N.; Vila, I.; Vilar Cortabitarte, R.] Univ Cantabria, CSIC, Inst Fis Cantabria IFCA, Santander, Spain. [Sharma, A.; Abbaneo, D.; Auffrey, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Bloch, P.; Bocci, A.; Bonato, A.; Botta, C.; Camporesi, T.; Castello, R.; Cepeda, M.; Cerminara, G.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; Daponte, V.; David, A.; De Gruttola, M.; De Roeck, A.; Di Marco, E.; Dobson, M.; Dorney, B.; du Pree, T.; Duggan, D.; Dunser, M.; Dupont, N.; Elliott-Peisert, A.; Fartoukh, S.; Franzoni, G.; Fulcher, J.; Funk, W.; Gigi, D.; Gill, K.; Girone, M.; Glege, F.; Gulhan, D.; Gundacker, S.; Guthoff, M.; Hammer, J.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kieseler, J.; Kirschenmann, H.; Knunz, V.; Kornmayer, A.; Kortelainen, M. J.; Kousouris, K.; Krammer, M.; Lange, C.; Lecoq, P.; Lourenco, C.; Lucchini, M. T.; Malgeri, L.; Mannelli, M.; Martelli, A.; Meijers, F.; Merlin, J. A.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Neugebauer, H.; Orfanelli, S.; Orsini, L.; Pape, L.; Perez, E.; Peruzzi, M.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Pierini, M.; Racz, A.; Reis, T.; Rolandi, G.; Rovere, M.; Ruan, M.; Sakulin, H.; Sauvan, J. B.; Schafer, C.; Schwick, C.; Seidel, M.; Silva, P.; Sphicas, P.; Steggemann, J.; Stoye, M.; Takahashi, Y.; Tosi, M.; Treille, D.; Triossi, A.; Tsirou, A.; Veckalns, V.; Veres, G. I.; Wardle, N.; Zagozdzinska, A.; Zeuner, W. D.] CERN, European Org Nucl Res, Geneva, Switzerland. [Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Rohe, T.] Paul Scherrer Inst, Villigen, Switzerland. [Bachmair, F.; Bani, L.; Bianchini, L.; Casal, B.; Dissertori, G.; Dittmar, M.; Donega, M.; Grab, C.; Heidegger, C.; Hits, D.; Hoss, J.; Kasieczka, G.; Lecomte, P.; Lustermann, W.; Mangano, B.; Marionneau, M.; del Arbol, P. Martinez Ruiz; Masciovecchio, M.; Meinhard, M. T.; Meister, D.; Micheli, F.; Musella, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pata, J.; Pauss, F.; Perrin, G.; Perrozzi, L.; Quittnat, M.; Rossini, M.; Schonenberger, M.; Starodumov, A.; Tavolaro, V. R.; Theofilatos, K.; Wallny, R.] Swiss Fed Inst Technol, Inst Particle Phys, Zurich, Switzerland. [Aarrestad, T. K.; Amsler, C.; Caminada, L.; Canelli, M. F.; De Cosa, A.; Galloni, C.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Ngadiuba, J.; Pinna, D.; Rauco, G.; Robmann, P.; Salerno, D.; Yang, Y.; Zucchetta, A.] Univ Zurich, Zurich, Switzerland. [Candelise, V.; Doan, T. H.; Jain, Sh.; Khurana, R.; Konyushikhin, M.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Pozdnyakov, A.; Yu, S. S.] Natl Cent Univ, Chungli, Taiwan. [Kumar, Arun; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Fiori, F.; Hou, W. -S.; Hsiung, Y.; Liu, Y. F.; Lu, R. -S.; Moya, M. Minano; Paganis, E.; Psallidas, A.; Tsai, J. F.; Tzeng, Y. M.] Natl Taiwan Univ, Taipei, Taiwan. [Asavapibhop, B.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.] Chulalongkorn Univ, Fac Sci, Dept Phys, Bangkok, Thailand. [Adiguzel, A.; Bakirci, M. N.; Damarseckin, S.; Demiroglu, Z. S.; Dozen, C.; Eskut, E.; Girgis, S.; Gokbulut, G.; Guler, Y.; Hos, I.; Kangal, E. E.; Kara, O.; Kiminsu, U.; Oglakci, M.; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Cerci, D. Sunar; Turkcapar, S.; Zorbakir, I. S.; Zorbilmez, C.] Cukurova Univ, Adana, Turkey. [Bilin, B.; Bilmis, S.; Isildak, B.; Karapinar, G.; Yalvac, M.; Zeyrek, M.] Middle East Tech Univ, Dept Phys, Ankara, Turkey. [Gulmez, E.; Kaya, M.; Kaya, O.; Yetkin, E. A.; Yetkin, T.] Bogazici Univ, Istanbul, Turkey. [Cakir, A.; Cankocak, K.; Sen, S.] Istanbul Tech Univ, Istanbul, Turkey. [Grynyov, B.] Natl Acad Sci Ukraine, Inst Scintillat Mat, Kharkov, Ukraine. [Levchuk, L.; Sorokin, P.] Kharkov Inst Phys & Technol, Natl Sci Ctr, Kharkov, Ukraine. [Aggleton, R.; Ball, F.; Beck, L.; Brooke, J. J.; Burns, D.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Sakuma, T.; El Nasr-Storey, S. Seif; Smith, D.; Smith, V. J.] Univ Bristol, Bristol, Avon, England. [Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Calligaris, L.; Cieri, D.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Williams, T.] Rutherford Appleton Lab, Didcot, Oxon, England. [Baber, M.; Bainbridge, R.; Buchmuller, O.; Bundock, A.; Burton, D.; Casasso, S.; Citron, M.; Colling, D.; Corpe, L.; Dauncey, P.; Davies, G.; De Wit, A.; Della Negra, M.; Di Maria, R.; Dunne, P.; Elwood, A.; Futyan, D.; Haddad, Y.; Hall, G.; Iles, G.; James, T.; Lane, R.; Laner, C.; Lucas, R.; Lyons, L.; Magnan, A. -M.; Malik, S.; Mastrolorenzo, L.; Nash, J.; Nikitenko, A.; Pela, J.; Penning, B.; Pesaresi, M.; Raymond, D. M.; Richards, A.; Rose, A.; Seez, C.; Summers, S.; Tapper, A.; Uchida, K.; Acosta, M. Vazquez; Virdee, T.; Wright, J.; Zenz, S. C.] Imperial Coll, London, England. [Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leslie, D.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.] Brunel Univ, Uxbridge, Middx, England. [Borzou, A.; Call, K.; Dittmann, J.; Hatakeyama, K.; Liu, H.; Pastika, N.] Baylor Univ, Waco, TX USA. [Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.; West, C.] Univ Alabama, Tuscaloosa, AL USA. [Arcaro, D.; Avetisyan, A.; Bose, T.; Gastler, D.; Rankin, D.; Richardson, C.; Rohlf, J.; Sulak, L.; Zou, D.] Boston Univ, Boston, MA USA. [Benelli, G.; Berry, E.; Cutts, D.; Garabedian, A.; Hakala, J.; Heintz, U.; Hogan, J. M.; Jesus, O.; Kwok, K. H. M.; Laird, E.; Landsberg, G.; Mao, Z.; Narain, M.; Piperov, S.; Sagir, S.; Spencer, E.; Syarif, R.] Brown Univ, Providence, RI USA. [Chauhan, S.; Burns, D.; Breedon, R.; Breto, G.; Sanchez, M. Calderon De La Barca; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Flores, C.; Funk, G.; Gardner, M.; Ko, W.; Lander, R.; Mclean, C.; Mulhearn, M.; Pellett, D.; Pilot, J.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.] Univ Calif Davis, Davis, CA 95616 USA. [Weber, M.; Bravo, C.; Cousins, R.; Everaerts, P.; Florent, A.; Hauser, J.; Ignatenko, M.; Mccoll, N.; Saltzberg, D.; Schnaible, C.; Takasugi, E.; Valuev, V.] Univ Calif Los Angeles, Los Angeles, CA USA. [Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Shirazi, S. M. A. Ghiasi; Hanson, G.; Heilman, J.; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Negrete, M. Olmedo; Paneva, M. I.; Shrinivas, A.; Si, W.; Wei, H.; Wimpenny, S.; Yates, B. R.] Univ Calif Riverside, Riverside, CA 92521 USA. [Sharma, V.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; Derdzinski, M.; Gerosa, R.; Holzner, A.; Klein, D.; Krutelyov, V.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Pieri, M.; Sani, M.; Simon, S.; Tadel, M.; Vartak, A.; Wasserbaech, S.; Welke, C.; Wood, J.; Wurthwein, F.; Yagil, A.; Della Porta, G. Zevi] Univ Calif San Diego, La Jolla, CA 92093 USA. [Amin, N.; Bhandari, R.; Bradmiller-Feld, J.; Campagnari, C.; Dishaw, A.; Dutta, V.; Flowers, K.; Sevilla, M. Franco; Geffert, P.; George, C.; Golf, F.; Gouskos, L.; Gran, J.; Heller, R.; Incandela, J.; Mullin, S. D.; Ovcharova, A.; Richman, J.; Stuart, D.; Suarez, I.; Yoo, J.] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA. [Anderson, D.; Apresyan, A.; Bendavid, J.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Lawhorn, J. M.; Mott, A.; Newman, H. B.; Pena, C.; Spiropulu, M.; Vlimant, J. R.; Xie, S.; Zhu, R. Y.] CALTECH, Pasadena, CA 91125 USA. [Andrews, M. B.; Azzolini, V.; Ferguson, T.; Paulini, M.; Russ, J.; Sun, M.; Vogel, H.; Vorobiev, I.; Weinberg, M.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Cumalat, J. P.; Ford, W. T.; Jensen, F.; Johnson, A.; Krohn, M.; Mulholland, T.; Stenson, K.; Wagner, S. R.] Univ Colorado Boulder, Boulder, CO USA. [Alexander, J.; Chaves, J.; Chu, J.; Dittmer, S.; Mcdermott, K.; Mirman, N.; Kaufman, G. Nicolas; Patterson, J. R.; Rinkevicius, A.; Ryd, A.; Skinnari, L.; Soffi, L.; Tan, S. M.; Tao, Z.; Thom, J.; Tucker, J.; Wittich, P.; Zientek, M.] Cornell Univ, Ithaca, NY USA. [Winn, D.] Fairfield Univ, Fairfield, CT 06430 USA. [Banerjee, S.; Abdullin, S.; Albrow, M.; Apollinari, G.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. 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[Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Brinkerhoff, A.; Carnes, A.; Carver, M.; Curry, D.; Das, S.; Field, R. D.; Furic, I. K.; Konigsberg, J.; Korytov, A.; Ma, P.; Matchev, K.; Mei, H.; Milenovic, P.; Mitselmakher, G.; Rank, D.; Shchutska, L.; Sperka, D.; Thomas, L.; Wang, J.; Wang, S.; Yelton, J.] Univ Florida, Gainesville, FL USA. [Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.] Florida Int Univ, Miami, FL 33199 USA. [Ackert, A.; Adams, J. R.; Adams, T.; Askew, A.; Bein, S.; Diamond, B.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Khatiwada, A.; Prosper, H.; Santra, A.] Florida State Univ, Tallahassee, FL 32306 USA. [Baarmand, M. M.; Bhopatkar, V.; Colafranceschi, S.; Hohlmann, M.; Noonan, D.; Roy, T.; Yumiceva, F.] Florida Inst Technol, Melbourne, FL 32901 USA. [Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Jung, K.; Kurt, P.; O'Brien, C.; Gonzalez, I. D. 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RI Della Ricca, Giuseppe/B-6826-2013; Lokhtin, Igor/D-7004-2012 OI Della Ricca, Giuseppe/0000-0003-2831-6982; FU Austrian Federal Ministry of Science, Research and Economy; Austrian Science Fund; Belgian Fonds de la Recherche Scientifique; Fonds voor Wetenschappelijk Onderzoek; Brazilian Funding Agencies (CNPq); Brazilian Funding Agencies (CAPES); Brazilian Funding Agencies (FAPERJ); Brazilian Funding Agencies (FAPESP); Bulgarian Ministry of Education and Science; CERN; Chinese Academy of Sciences; Ministry of Science and Technology; National Natural Science Foundation of China; Colombian Funding Agency (COLCIENCIAS); Croatian Ministry of Science,Education and Sport; Croatian Science Foundation; Research Promotion Foundation, Cyprus; Secretariat for Higher Education, Science, Technology and Innovation, Ecuador; Ministry of Education and Research; Estonian Research Council [IUT23-4, IUT236]; European Regional Development Fund, Estonia; Academy of Finland; Finnish Ministry of Education and Culture; Helsinki Institute of Physics; Institut National de Physique Nucleeaire et de Physique des Particules /CNRS; Commissariat a l' Energie Atomique et aux Energies Alternatives/CEA, France; Bundesministerium fur Bildung und Forschung; Deutsche Forschungsgemeinschaft; Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; General Secretariat for Research and Technology, Greece; National Scientific Research Foundation; National Innovation Office, Hungary; Department of Atomic Energy; Department of Science and Technology, India; Institute for Studies in Theoretical Physics and Mathematics, Iran; Science Foundation, Ireland; Istituto Nazionale di Fisica Nucleare, Italy; Ministry of Science, ICT and Future Planning; National Research Foundation (NRF), Republic of Korea; Lithuanian Academy of Sciences; Ministry of Education; University of Malaya (Malaysia); Mexican Funding Agencies (BUAP); Mexican Funding Agencies (CINVESTAV); Mexican Funding Agencies (CONACYT); Mexican Funding Agencies (LNS); Mexican Funding Agencies (SEP); Mexican Funding Agencies (UASLP-FAI); Ministry of Business, Innovation and Employment, New Zealand; Pakistan Atomic Energy Commission; Ministry of Science and Higher Education; National Science Centre, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; Ministry of Education and Science of the Russian Federation; Federal Agency of Atomic Energy of the Russian Federation; Russian Academy of Sciences; Russian Foundation for Basic Research; Ministry of Education, Science and Technological Development of Serbia; Secretara de Estado de Investigacion, Desarrollo e Innovacion and Programa Consolider-Ingenio 2010, Spain; ETH Board; ETH Zurich; PSI; SNF; UniZH; Canton Zurich; SER; Ministry of Science and Technology, Taipei; Thailand Center of Excellence in Physics, the Institute for the Promotion of Teaching Science and Technology of Thailand, Special Task Force for Activating Research and the National Science and Technology Development Agency of Thailand; Scientific and Technical Research Council of Turkey, and Turkish Atomic Energy Authority; National Academy of Sciences of Ukraine, and State Fund for Fundamental Researches, Ukraine; Science and Technology Facilities Council, U.K; US Department of Energy, and the US National Science Foundation; Marie-Curie programme and the European Research Council and EPLANET (European Union); Leventis Foundation; A.P. Sloan Foundation; Alexander von Humboldt Foundation; Belgian Federal Science Policy Office; Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; Council of Science and Industrial Research, India; HOMING PLUS programme of the Foundation for Polish Science; European Union; Regional Development Fund; Mobility Plus programme of the Ministry of Science and Higher Education; National Science Center (Poland); Harmonia [2014/14/M/ST2/00428]; Opus [2013/11/B/ST2/04202, 2014/13/B/ST2/02543, 2014/15/B/ST2/03998]; Sonata-bis [2012/07/E/ST2/01406]; Thalis and Aristeia programmes - EU-ESF; Greek NSRF; National Priorities Research Program by Qatar National Research Fund; Programa Clarin-COFUND del Principado de Asturias; Rachadapisek Sompot Fund for Postdoctoral Fellowship; Chulalongkorn University and the Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); Welch Foundation [C-1845] FX We congratulate our colleagues in the CERN accelerator departments for the excellent performance of the LHC and thank the technical and administrative sta ff s at CERN and at other CMS institutes for their contributions to the success of the CMS effort. In addition, we gratefully acknowledge the computing centres and personnel of the Worldwide LHC Computing Grid for delivering so e ff ectively the computing infrastructure essential to our analyses.; Finally, we acknowledge the enduring support for the construction and operation of the LHC and the CMS detector provided by the following funding agencies: the Austrian Federal Ministry of Science, Research and Economy and the Austrian Science Fund; the Belgian Fonds de la Recherche Scientifique, and Fonds voor Wetenschappelijk Onderzoek; the Brazilian Funding Agencies (CNPq, CAPES, FAPERJ, and FAPESP); the Bulgarian Ministry of Education and Science; CERN; the Chinese Academy of Sciences, Ministry of Science and Technology, and National Natural Science Foundation of China; the Colombian Funding Agency (COLCIENCIAS); the Croatian Ministry of Science, Education and Sport, and the Croatian Science Foundation; the Research Promotion Foundation, Cyprus; the Secretariat for Higher Education, Science, Technology and Innovation, Ecuador; the Ministry of Education and Research, Estonian Research Council via IUT23-4 and IUT236 and European Regional Development Fund, Estonia; the Academy of Finland, Finnish Ministry of Education and Culture, and Helsinki Institute of Physics; the Institut National de Physique Nucleeaire et de Physique des Particules /CNRS, and Commissariat a l' Energie Atomique et aux Energies Alternatives/CEA, France; the Bundesministerium fur Bildung und Forschung, Deutsche Forschungsgemeinschaft, and Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; the General Secretariat for Research and Technology, Greece; the National Scientific Research Foundation, and National Innovation Office, Hungary; the Department of Atomic Energy and the Department of Science and Technology, India; the Institute for Studies in Theoretical Physics and Mathematics, Iran; the Science Foundation, Ireland; the Istituto Nazionale di Fisica Nucleare, Italy; the Ministry of Science, ICT and Future Planning, and National Research Foundation (NRF), Republic of Korea; the Lithuanian Academy of Sciences; the Ministry of Education, and University of Malaya (Malaysia); the Mexican Funding Agencies (BUAP, CINVESTAV, CONACYT, LNS, SEP, and UASLP-FAI); the Ministry of Business, Innovation and Employment, New Zealand; the Pakistan Atomic Energy Commission; the Ministry of Science and Higher Education and the National Science Centre, Poland; the Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; the Ministry of Education and Science of the Russian Federation, the Federal Agency of Atomic Energy of the Russian Federation, Russian Academy of Sciences, and the Russian Foundation for Basic Research; the Ministry of Education, Science and Technological Development of Serbia; the Secretara de Estado de Investigacion, Desarrollo e Innovacion and Programa Consolider-Ingenio 2010, Spain; the Swiss Funding Agencies (ETH Board, ETH Zurich, PSI, SNF, UniZH, Canton Zurich, and SER); the Ministry of Science and Technology, Taipei; the Thailand Center of Excellence in Physics, the Institute for the Promotion of Teaching Science and Technology of Thailand, Special Task Force for Activating Research and the National Science and Technology Development Agency of Thailand; the Scientific and Technical Research Council of Turkey, and Turkish Atomic Energy Authority; the National Academy of Sciences of Ukraine, and State Fund for Fundamental Researches, Ukraine; the Science and Technology Facilities Council, U.K.; the US Department of Energy, and the US National Science Foundation. Individuals have received support from the Marie-Curie programme and the European Research Council and EPLANET (European Union); the Leventis Foundation; the A.P.; Sloan Foundation; the Alexander von Humboldt Foundation; the Belgian Federal Science Policy Office; the Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); the Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); the Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; the Council of Science and Industrial Research, India; the HOMING PLUS programme of the Foundation for Polish Science, cofinanced from European Union, Regional Development Fund, the Mobility Plus programme of the Ministry of Science and Higher Education, the National Science Center (Poland), contracts Harmonia 2014/14/M/ST2/00428, Opus 2013/11/B/ST2/04202, 2014/13/B/ST2/02543 and 2014/15/B/ST2/03998, Sonata-bis 2012/07/E/ST2/01406; the Thalis and Aristeia programmes cofinanced by EU-ESF and the Greek NSRF; the National Priorities Research Program by Qatar National Research Fund; the Programa Clarin-COFUND del Principado de Asturias; the Rachadapisek Sompot Fund for Postdoctoral Fellowship, Chulalongkorn University and the Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); and the Welch Foundation, contract C-1845. NR 99 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 28 PY 2017 IS 2 AR 135 DI 10.1007/JHEP02(2017)135 PG 56 WC Physics, Particles & Fields SC Physics GA EP8TP UT WOS:000397648000001 ER PT J AU Galib, M Baer, MD Skinner, LB Mundy, CJ Huthwelker, T Schenter, GK Benmore, CJ Govind, N Fulton, JL AF Galib, M. Baer, M. D. Skinner, L. B. Mundy, C. J. Huthwelker, T. Schenter, G. K. Benmore, C. J. Govind, N. Fulton, J. L. TI Revisiting the hydration structure of aqueous Na+ SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID INITIO MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; ALKALI-METAL IONS; 1ST-PRINCIPLES SIMULATIONS; ELECTRONIC-STRUCTURE; HYDROCHLORIC-ACID; LIQUID WATER; BASIS-SET; SODIUM AB A combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure (EXAFS) are used to probe the hydration structure of aqueous Na+. The high spatial resolution of the XRD measurements corresponds to Q(max) = 24 angstrom(-1) while the first-reported Na K-edge EXAFS measurements have a spatial resolution corresponding to 2k = Q(max) = 16 angstrom(-1). Both provide an accurate measure of the shape and position of the first peak in the Na-O pair distribution function, gNaO(r). The measured Na-O distances of 2.384 +/- 0.003 angstrom (XRD) and 2.37 +/- 0.024 angstrom (EXAFS) are in excellent agreement. These measurements show a much shorter Na-O distance than generally reported in the experimental literature (Na-O-avg similar to 2.44 angstrom) although the current measurements are in agreement with recent neutron diffraction measurements. The measured Na-O coordination number from XRD is 5.5 +/- 0.3. The measured structure is compared with both classical and first-principles density functional theory (DFT) simulations. Both of the DFT-based methods, revPBE and BLYP, predict a Na-O distance that is too long by about 0.05 angstrom with respect to the experimental data (EXAFS and XRD). The inclusion of dispersion interactions (-D3 and-D2) significantly worsens the agreement with experiment by further increasing the Na-O distance by 0.07 angstrom. In contrast, the use of a classical Na-O Lennard-Jones potential with SPC/E water accurately predicts the Na-O distance as 2.39 angstrom although the Na-O peak is over-structured with respect to experiment. Published by AIP Publishing. C1 [Galib, M.; Baer, M. D.; Mundy, C. J.; Schenter, G. K.; Fulton, J. L.] Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99354 USA. [Skinner, L. B.; Benmore, C. J.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Huthwelker, T.] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland. [Govind, N.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Washington, DC 99354 USA. RP Fulton, JL (reprint author), Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99354 USA. EM john.fulton@pnnl.gov OI Skinner, Lawrie/0000-0001-7317-1642 FU U.S. Department of Energy (DOE) office of Basic Energy Sciences Grant [BES DE-FG02-09ER46650]; DOE Contract [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Biological and Environmental Research; United States Department of Energy under DOE Contract [DE-AC05-76RL1830] FX This work was supported by the U.S. Department of Energy (DOE) office of Basic Energy Sciences Grant No. BES DE-FG02-09ER46650 which supported data analysis and manuscript preparation (L.B.S.). DOE Contract No. DE-AC02-06CH11357 supports operation of the Advanced Photon Source at Argonne National Laboratory. Work by J.L.F., M.G., N.G., G.K.S., and C.J.M. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. The Al XAFS measurements were performed at the PHOENIX beamline of the Swiss Light Source, Paul Scherrer Institute, Villigen, Switzerland. This research also used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This research also benefited from computer resources provided by PNNL Institutional Computing (PIC) and EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830. NR 68 TC 0 Z9 0 U1 3 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD FEB 28 PY 2017 VL 146 IS 8 AR 084504 DI 10.1063/1.4975608 PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EN3IA UT WOS:000395901000038 PM 28249415 ER PT J AU Sakti, A Gallagher, KG Sepulveda, N Uckun, C Vergara, C de Sisternes, FJ Dees, DW Botterud, A AF Sakti, Apurba Gallagher, Kevin G. Sepulveda, Nestor Uckun, Canan Vergara, Claudio de Sisternes, Fernando J. Dees, Dennis W. Botterud, Audun TI Enhanced representations of lithium-ion batteries in power systems models and their effect on the valuation of energy arbitrage applications SO JOURNAL OF POWER SOURCES LA English DT Article DE Enhanced battery representation; Li-ion MILP models; Power systems arbitrage modeling; Real-time pricing effects ID INSERTION CELL; STORAGE; ELECTRODES; SIMULATION; DISCHARGE; BALANCE; MARKET AB We develop three novel enhanced mixed integer-linear representations of the power limit of the battery and its efficiency as a function of the charge and discharge power and the state of charge of the battery, which can be directly implemented in large-scale power systems models and solved with commercial optimization solvers. Using these battery representations, we conduct a techno-economic analysis of the performance of a 10 MWh lithium-ion battery system testing the effect of a 5-min vs. a 60-min price signal on profits using real time prices from a selected node in the MISO electricity market. Results show that models of lithium-ion batteries where the power limits and efficiency are held constant overestimate profits by 10% compared to those obtained from an enhanced representation that more closely matches the real behavior of the battery. When the battery system is exposed to a 5-min price signal, the energy arbitrage profitability improves by 60% compared to that from hourly price exposure. These results indicate that a more accurate representation of li-ion batteries as well as the market rules that govern the frequency of electricity prices can play a major role on the-estimation of the value of battery technologies for power grid applications. (C) 2016 Elsevier B.V. All rights reserved. C1 [Sakti, Apurba; Sepulveda, Nestor; Vergara, Claudio; Botterud, Audun] MIT, MIT Energy Initiat, Cambridge, MA 02139 USA. [Gallagher, Kevin G.; Dees, Dennis W.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Uckun, Canan; Botterud, Audun] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. [de Sisternes, Fernando J.] World Bank, 1850 St NW, Washington, DC 20433 USA. RP Sakti, A (reprint author), MIT, MIT Energy Initiat, Cambridge, MA 02139 USA.; Botterud, A (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. EM salcti@mit.edu; abotterud@anl.gov OI Sakti, Apurba/0000-0002-5263-8052 NR 36 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 28 PY 2017 VL 342 BP 279 EP 291 DI 10.1016/j.jpowsour.2016.12.063 PG 13 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EN7MG UT WOS:000396186300032 ER PT J AU Harris, SJ Harris, DJ Li, C AF Harris, Stephen J. Harris, David J. Li, Chen TI Failure statistics for commercial lithium ion batteries: A study of 24 pouch cells SO JOURNAL OF POWER SOURCES LA English DT Article DE Failure; Statistics; Weibull; Lithium; Batteries ID REMAINING USEFUL LIFE; NEUTRON-DIFFRACTION; CRACK-GROWTH; PREDICTION; CAPACITY; MODEL; INHOMOGENEITIES; DEGRADATION; PROGNOSTICS; ELECTRODE AB There are relatively few publications that assess capacity decline in enough commercial cells to quantify cell-to-cell variation, but those that do show a surprisingly wide variability. Capacity curves cross each other often, a challenge for efforts to measure the state of health and predict the remaining useful life (RUL) of individual cells. We analyze capacity fade statistics for 24 commercial pouch cells, providing an estimate for the time to 5% failure. Our data indicate that RUL predictions based on remaining capacity or internal resistance are accurate only once the cells have already sorted themselves into "better" and "worse" ones. Analysis of our failure data, using maximum likelihood techniques, provide uniformly good fits for a variety of definitions of failure with normal and with 2- and 3-parameter Weibull probability density functions, but we argue against using a 3-parameter Weibiall function for our data. pdf fitting parameters appear to converge after about 15 failures, although business objectives should ultimately determine whether data from a given number of batteries provides sufficient confidence to end lifecycle testing. Increased efforts to make batteries with more consistent lifetimes should lead to improvements in battery cost and safety. Published by Elsevier B.V. C1 [Harris, Stephen J.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Harris, David J.] Univ Florida, Gainesville, FL USA. [Li, Chen] ZeeAero, Mountain View, CA USA. RP Harris, SJ (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM sjharris@lbl.gov FU Assistant Secretary for Energy Efficiency, Vehicle Technologies Office of the U.S. Department of Energy (U.S. DOE) under the Advanced Battery Materials Research (BMR) Program; Gordon and Betty Moore Foundation's Data-Driven Discovery Initiative [GBMF4563] FX SJH acknowledges support from the Assistant Secretary for Energy Efficiency, Vehicle Technologies Office of the U.S. Department of Energy (U.S. DOE) under the Advanced Battery Materials Research (BMR) Program. DJH acknowledges support from the Gordon and Betty Moore Foundation's Data-Driven Discovery Initiative through Grant GBMF4563 to E.P. White. We are grateful for valuable discussions with Prof. Martin Bazant at MIT and important contributions from Steve Howard in the UC Berkeley Statistics Department. We thank Dr. Nansi Xue for assisting with the cell tests. NR 62 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 28 PY 2017 VL 342 BP 589 EP 597 DI 10.1016/j.jpowsour.2016.12.083 PG 9 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EN7MG UT WOS:000396186300067 ER PT J AU Ahmed, S Nelson, PA Gallagher, KG Susarla, N Dees, DW AF Ahmed, Shabbir Nelson, Paul A. Gallagher, Kevin G. Susarla, Naresh Dees, Dennis W. TI Cost and energy demand of producing nickel manganese cobalt cathode material for lithium ion batteries SO JOURNAL OF POWER SOURCES LA English DT Article DE Lithium-ion battery; Nickel manganese cobalt oxide; Cathode material; Production AB The price of the cathode active materials in lithium ion batteries is a key cost driver and thus significantly impacts consumer adoption of devices that utilize large energy storage contents (e.g. electric vehicles). A process model has been developed and used to study the production process of a common lithium-ion cathode material, lithiated nickel manganese cobalt oxide, using the co-precipitation method. The process was simulated for a plant producing 6500 kg day(-1). The results indicate that the process will consume approximately 4 kWh kg(NMC)(-1) of energy, 15 L kg(NMC)(-1) of process water, and cost $23 to produce a kg of Li-NMC333. The calculations were extended to compare the production cost using two co precipitation reactions (with Na2CO3 and NaOH), and similar cathode active materials such as lithium manganese oxide and lithium nickel cobalt aluminum oxide. A combination of cost saving opportunities show the possibility to reduce the cost of the cathode material by 19%. (C) 2017 Elsevier B.V. All rights reserved. C1 [Ahmed, Shabbir; Nelson, Paul A.; Gallagher, Kevin G.; Susarla, Naresh; Dees, Dennis W.] Argonne Natl Lab, Chem Sci & Engn Div, Bldg 200,9700 S Cass Ave, Argonne, IL 60439 USA. RP Ahmed, S (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Bldg 200,9700 S Cass Ave, Argonne, IL 60439 USA. EM ahmeds@anl.gov; nelsonp@anl.gov; kevin.gallagher@anl.gov; susarla@anl.gov; dees@anl.gov FU Argonne, U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX The authors wish to acknowledge Y.-H. Shin, Greg Krumdick, Linda Gaines, P.T. Benavides Gallego, Jennifer Dunn, Takayuki Suzuki, Kunio Hagihara, Wakana Fukui, and Gary Henriksen for their help with this study and with the preparation of this manuscript. Support from David Howell and Peter Faguy at the Vehicle Technologies Office, Office of Energy Efficiency and Renewable Energy, U.S. Department of Energy, is gratefully acknowledged. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under contract no. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 7 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 28 PY 2017 VL 342 BP 733 EP 740 DI 10.1016/j.jpowsour.2016.12.069 PG 8 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EN7MG UT WOS:000396186300084 ER PT J AU An, SJ Li, JL Du, ZJ Daniel, C Wood, DL AF An, Seong Jin Li, Jianlin Du, Zhijia Daniel, Claus Wood, David L., III TI Fast formation cycling for lithium ion batteries SO JOURNAL OF POWER SOURCES LA English DT Article DE Lithium-ion battery; Fast formation; Cycle life; Resistance; Full pouch-cell; Solid electrolyte interphase ID ELECTROLYTE INTERPHASE SEI; GRAPHITE-ELECTRODES; PERFORMANCE; CHALLENGES; IMPEDANCE; CHEMISTRY; EVOLUTION AB The formation process for lithium ion batteries typically takes several days or more, and it is necessary for providing a stable solid electrolyte interphase on the anode (at low potentials vs. Li/Li+) for preventing irreversible consumption of electrolyte and lithium ions. An analogous layer known as the cathode electrolyte interphase layer forms at the cathode at high potentials vs. Li/Li+. However, several days, or even up to a week, of these processes result in either lower LIB production rates or a prohibitively large size of charging-discharging equipment and space (i.e. excessive capital cost). In this study, a fast and effective electrolyte interphase formation protocol is proposed and compared with an Oak Ridge National Laboratory baseline protocol. Graphite, NMC 532, and 1.2 M LiPF6 in ethylene carbonate: diethyl carbonate were used as anodes, cathodes, and electrolytes, respectively. Results from electrochemical impedance spectroscopy show the new protocol reduced surface film (electrolyte interphase) resistances, and 1300 aging cycles show an improvement in capacity retention. (C) 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license C1 [An, Seong Jin; Li, Jianlin; Du, Zhijia; Daniel, Claus; Wood, David L., III] Oak Ridge Natl Lab, Energy Transportat Sci Div, 1 Bethel Valley Rd,P Box 2008, Oak Ridge, TN 37831 USA. [An, Seong Jin; Daniel, Claus; Wood, David L., III] Univ Tennessee, Bredesen Ctr Interdisciplinary Res & Grad Educ, 418 Greve Hall,821 Volunteer Blvd, Knoxville, TN 37996 USA. RP Wood, DL (reprint author), Oak Ridge Natl Lab, Energy Transportat Sci Div, 1 Bethel Valley Rd,P Box 2008, Oak Ridge, TN 37831 USA.; Wood, DL (reprint author), Univ Tennessee, Bredesen Ctr Interdisciplinary Res & Grad Educ, 418 Greve Hall,821 Volunteer Blvd, Knoxville, TN 37996 USA. EM wooddl@ornl.gov OI Wood, David/0000-0002-2471-4214; Du, Zhijia/0000-0002-5178-0487 FU U.S. Department of Energy (DOE) [DE-AC05-000R22725]; Office of Energy Efficiency and Renewable Energy (EERE) Vehicle Technologies Office (VTO) FX This research at Oak Ridge National Laboratory, managed by UT Battelle, LLC, for the U.S. Department of Energy (DOE) under contract DE-AC05-000R22725, was sponsored by the Office of Energy Efficiency and Renewable Energy (EERE) Vehicle Technologies Office (VTO) (Deputy Director: David Howell) Applied Battery Research subprogram (Program Manager: Peter Faguy). NR 19 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 28 PY 2017 VL 342 BP 846 EP 852 DI 10.1016/j.jpowsour.2017.01.011 PG 7 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EN7MG UT WOS:000396186300096 ER PT J AU Wang, H Lara-Curzio, E Rule, ET Winchester, CS AF Wang, Hsin Lara-Curzio, Edgar Rule, Evan T. Winchester, Clinton S. TI Mechanical abuse simulation and thermal runaway risks of large-format Li-ion batteries SO JOURNAL OF POWER SOURCES LA English DT Article DE Large format Li-ion battery; Mechanical abuse; Pinch-torsion; Thermal runaway risk ID CELLS AB Internal short circuit of large-format Li-ion pouch cells induced by mechanical abuse was simulated using a modified mechanical pinch test. A torsion force was added manually at similar to 40% maximum compressive loading force during the pinch test. The cell was twisted about 5 degrees to the side by horizontally pulling a wire attached to the anode tab. The combined torsion-compression force created small failure at the separator yet allowed testing of fully charged large format Li-ion cells without triggering thermal runaway. Two types of commercial cells were tested using 4-6 cells at each state-of-charge (SOC). Commercially available 18 Ahr LiFePO4 (LFP) and 25 Ahr Li(NiMnCo)(1/3)O-2 (NMC) cells were tested, and a thermal runaway risk (TRR) score system was used to evaluate the safety of the cells under the same testing conditions. The aim was to provide the cell manufacturers and end users with a tool to compare different designs and safety features. (C) 2017 Elsevier B.V. All rights reserved. C1 [Wang, Hsin; Lara-Curzio, Edgar] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Rule, Evan T.; Winchester, Clinton S.] Naval Surface Warfare Ctr, Carderock, MD USA. RP Wang, H (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN USA. EM wangh2@ornl.gov OI Wang, Hsin/0000-0003-2426-9867 FU Office of Vehicle Technologies of the Department of Energy; Oak Ridge National Laboratory [DE-AC05-000R22725] FX The authors would like to thank Dr. James Barnes for his support of the project and Dr. Donald Erdman for building the test rig. This work was sponsored by the Office of Vehicle Technologies of the Department of Energy and was carried out at Oak Ridge National Laboratory under contract DE-AC05-000R22725 with UT-Battelle, LLC. NR 15 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 28 PY 2017 VL 342 BP 913 EP 920 DI 10.1016/j.jpowsour.2016.12.111 PG 8 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EN7MG UT WOS:000396186300104 ER PT J AU Sabi, N Doubaji, S Hashimoto, K Komaba, S Amine, K Solhy, A Manoun, B Bilal, E Saadoune, I AF Sabi, Noha Doubaji, Siham Hashimoto, Kazuki Komaba, Shinichi Amine, Khalil Solhy, Abderrahim Manoun, Bouchaib Bilal, Essaid Saadoune, Ismael TI Layered P2-Na2/3Co1/2Ti1/2O2 as a high-performance cathode material for sodium-ion batteries SO JOURNAL OF POWER SOURCES LA English DT Article DE Na-ion batteries; Na2/3Co1/2Ti1/2O2; Cathode material; P2 structure; Energy storage ID X-RAY-DIFFRACTION; POSITIVE ELECTRODE; HIGH-CAPACITY; ELECTROCHEMICAL PROPERTIES; STRUCTURAL-CHANGES; P2-TYPE; INTERCALATION; NAXCOO2; LITHIUM; DEINTERCALATION AB Layered oxides are regarded as promising cathode materials for sodium-ion batteries. We present Na2/3Co1/2Ti1/2O2 as a potential new cathode material for sodium-ion batteries. The crystal features and morphology of the pristine powder were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The cathode material is evaluated in galvanostatic charge-discharge and galvanostatic intermittent titration tests, as well as ex-situ X-ray diffraction analysis. Synthesized by a high-temperature solid state reaction, Na2/3Co1/2Ti1/2O2 crystallizes in P2-type structure with P6(3)/mmc space group. The material presents reversible electrochemical behavior and delivers a specific discharge capacity of 100 mAh g(-1) when tested in Na half cells between 2.0 and 4.2 V (vs. Na+/Na), with capacity retention of 98% after 50 cycles. Furthermore, the electrochemical cycling of this titanium-containing material evidenced a reduction of the potential jumps recorded in the NaxCoO2 parent phase, revealing a positive impact of Ti substitution for Co. The ex-situ XRD measurements confirmed the reversibility and stability of the material. No structural changes were observed in the XRD patterns, and the P2-type structure was stable during the charge/discharge process between 2.0 and 4.2 V vs. Na+/Na. These outcomes will contribute to the progress of developing low cost electrode materials for sodium-ion batteries. (C) 2017 Elsevier B.V. All rights reserved. C1 [Sabi, Noha; Doubaji, Siham; Saadoune, Ismael] Univ Cadi Ayyad, LCME, FST Marrakesh, Ave A Khattabi,BP 549, Marrakech 40000, Morocco. [Sabi, Noha; Solhy, Abderrahim; Manoun, Bouchaib; Saadoune, Ismael] Mohammed VI Polytech Univ, Mat Sci & Nanoengn Dept, Ben Guerir, Morocco. [Hashimoto, Kazuki; Komaba, Shinichi] Tokyo Univ Sci, Dept Appl Chem, Shinjuku Ku, 1-3 Kagurazaka, Tokyo 1628061, Japan. [Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Manoun, Bouchaib] Univ Hassan 1er, LS3M, Khouribga 25000, Morocco. [Bilal, Essaid] OCP Grp, R&D OCP, Complexe Ind Jorf Lasfar,BP 118, El Jadida, Morocco. RP Saadoune, I (reprint author), Univ Cadi Ayyad, LCME, FST Marrakesh, Ave A Khattabi,BP 549, Marrakech 40000, Morocco. EM i.saadoune@uca.ma FU Office Cherifien des Phosphates in the Moroccan Kingdom (OCP group); Mohammed VI Polytechnic University FX This work was financially supported by the Office Cherifien des Phosphates in the Moroccan Kingdom (OCP group) and Mohammed VI Polytechnic University. NR 40 TC 0 Z9 0 U1 11 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 28 PY 2017 VL 342 BP 998 EP 1005 DI 10.1016/j.jpowsour.2017.01.025 PG 8 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EN7MG UT WOS:000396186300114 ER PT J AU Eckstein, BJ Melkonyan, FS Zhou, NJ Manley, EF Smith, J Timalsina, A Chang, RPH Chen, LX Facchetti, A Marks, TJ AF Eckstein, Brian J. Melkonyan, Ferdinand S. Zhou, Nanjia Manley, Eric F. Smith, Jeremy Timalsina, Amod Chang, Robert P. H. Chen, Lin X. Facchetti, Antonio Marks, Tobin J. TI Buta-1,3-diyne-Based pi-Conjugated Polymers for Organic Transistors and Solar Cells SO MACROMOLECULES LA English DT Article ID FIELD-EFFECT TRANSISTORS; THIN-FILM TRANSISTORS; INTRAMOLECULAR NONCOVALENT INTERACTIONS; POWER CONVERSION EFFICIENCY; HIGH-MOBILITY; MATERIALS DESIGN; OPTOELECTRONIC PROPERTIES; SEMICONDUCTOR-MATERIALS; ALTERNATING COPOLYMERS; PROCESSING ADDITIVES AB We report the synthesis and characterization of new alkyl-substituted 1,4-di(thiophen-2-yl)buta-1,3-diyne (R-DTB) donor building blocks, based on the -C C-C C- conjugative pathway, and their incorporation with thienyl-diketopyrrolopyrrole (R'-TDPP) acceptor units into x-conjugated PTDPP-DTB polymers (P1-P4). The solubility of the new polymers strongly depends on the DTB and DPP solubilizing (R and R', respectively) substituents. Thus, solution processable and high molecular weight PDPP-DTB polymers are achieved for P3 (R = n-C12H25, R' = 2-butyloctyl) and P4 (R = 2-ethylhexyl, R' = 2-butyloctyl). Systematic studies of P3 and P4 physicochemical properties are carried using optical spectroscopy, cyclic voltammetry, and thermal analysis, revealing characteristic features of the dialkynyl motif. For the first time, optoelectronic devices (OFETs, OPVs) are fabricated with 1,3-butadiyne containing organic semiconductors. OFET hole mobilities and record OPV power conversion efficiencies for acetylenic organic materials approach 0.1 cm(2)/(Vs) and 4%, respectively, which can be understood from detailed thin-film morphology and microstructural characterization using AFM, TEM, XRD, and GIWAXS methodologies. Importantly, DTB-based polymers (P3 and P4) exhibit, in addition to stabilization of frontier molecular orbitals and to -C C-C C- relief of steric torsions, discrete morphological pliability through thermal annealing and processing additives. The advantageous materials properties and preliminary device performance reported here demonstrate the promise of 1,3-butadiyne-based semiconducting polymers. C1 [Eckstein, Brian J.; Melkonyan, Ferdinand S.; Manley, Eric F.; Smith, Jeremy; Timalsina, Amod; Chen, Lin X.; Facchetti, Antonio; Marks, Tobin J.] Northwestern Univ, Argonne Northwestern Solar Energy Res Ctr, Mat Res Ctr, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Zhou, Nanjia; Chang, Robert P. H.; Marks, Tobin J.] Northwestern Univ, Argonne Northwestern Solar Energy Res Ctr, Mat Res Ctr, Dept Mat Sci & Engn, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Manley, Eric F.; Chen, Lin X.] Chem Sci & Engn Div, Argonne Natl Lab, 9700 South Cass Ave, Lemont, IL 60439 USA. [Facchetti, Antonio] Polyera Corp, 8045 Lamon Ave, Skokie, IL 60077 USA. RP Facchetti, A; Marks, TJ (reprint author), Northwestern Univ, Argonne Northwestern Solar Energy Res Ctr, Mat Res Ctr, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Marks, TJ (reprint author), Northwestern Univ, Argonne Northwestern Solar Energy Res Ctr, Mat Res Ctr, Dept Mat Sci & Engn, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Facchetti, A (reprint author), Polyera Corp, 8045 Lamon Ave, Skokie, IL 60077 USA. EM a-facchetti@northwestern.edu; t-marks@northwestern.edu FU Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001059]; AFOSR [FA9550-15-1-0044]; U.S. Department of Commerce [70NANB14H012]; U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD) [70NANB14H012] FX This research was supported in part by Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award DE-SC0001059, and by AFOSR Grant FA9550-15-1-0044. F.S.M. was supported by Award 70NANB14H012 from U.S. Department of Commerce. This work was performed under the following financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). NR 90 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD FEB 28 PY 2017 VL 50 IS 4 BP 1430 EP 1441 DI 10.1021/acs.macromol.6b02702 PG 12 WC Polymer Science SC Polymer Science GA EM5NO UT WOS:000395358500016 ER PT J AU Cao, PF Rong, LH Mangadlao, JD Advincula, RC AF Cao, Peng-Fei Rong, Li-Han Mangadlao, Joey Dacula Advincula, Rigoberto C. TI Synthesizing a Trefoil Knotted Block Copolymer via Ring-Expansion Strategy SO MACROMOLECULES LA English DT Article ID EPSILON-CAPROLACTONE; TEMPLATE SYNTHESIS; MOLECULAR KNOTS; BIOMEDICAL APPLICATIONS; BIODEGRADABLE POLYMERS; CYCLIC POLYMERS; CLICK CHEMISTRY; DRUG-DELIVERY; POLYMERIZATION; CATENANES AB A synthetic trefoil knotted poly(epsilon-caprolatone)-b/ock-poly(L-lactide) (TK-PLA-b-PCL) is synthesized via a ring expansion strategy from a trefoil knotted tin (Sn) initiator. Ring closing reaction between the bis-copper(I) templated phenanthroline complex and dibutyldimethoxytin results in a templated trefoil knotted initiator. The bis-copper(I) templated trefoil knotted poly(L-lactide) (TK-PLA) can be synthesized by ring-opening polymerization of L-lactide monomer, and decomplexation reaction of the templated TK-PLA will result in a geniune TK-PLA without constraint from the copper template. Subsequent insertion of epsilon-caprolactone in the bis-copper(I) templated TK-PLA forms the templated trefoil knotted block copolymer, i.e., TK-PLA-b-PCL, and the copper-free TK-PLA-b-PCL can be obtained by decomplexation reaction. Both TK-PLA and TK-PLA-b-PCL are analyzed by the H-1 NMR, FT-IR, UV-vis, DLS, and GPC. C1 [Cao, Peng-Fei; Rong, Li-Han; Mangadlao, Joey Dacula; Advincula, Rigoberto C.] Case Western Reserve Univ, Dept Macromol Sci & Engn, Cleveland, OH 44106 USA. [Mangadlao, Joey Dacula] Case Western Reserve Univ, Dept Radiol, Cleveland, OH 44106 USA. [Cao, Peng-Fei] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37830 USA. RP Advincula, RC (reprint author), Case Western Reserve Univ, Dept Macromol Sci & Engn, Cleveland, OH 44106 USA. EM rca41@case.edu FU National Science Foundation (NSF) [NSF-1608457, NSF-1333651]; U.S. Department of Energy, Office of Science, Basic Energy Science, Material Science and Engineering Division FX We acknowledge funding from the National Science Foundation (NSF): NSF-1608457 and NSF-1333651. P.-F. Cao also acknowledge partial financial support by the U.S. Department of Energy, Office of Science, Basic Energy Science, Material Science and Engineering Division. NR 61 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD FEB 28 PY 2017 VL 50 IS 4 BP 1473 EP 1481 DI 10.1021/acs.macromol.6b02029 PG 9 WC Polymer Science SC Polymer Science GA EM5NO UT WOS:000395358500020 ER PT J AU Ge, T Kalathi, JT Halverson, JD Grest, GS Rubinstein, M AF Ge, Ting Kalathi, Jagannathan T. Halverson, Jonathan D. Grest, Gary S. Rubinstein, Michael TI Nanoparticle Motion in Entangled Melts of Linear and Nonconcatenated Ring Polymers SO MACROMOLECULES LA English DT Article ID MOLECULAR-DYNAMICS; VISCOSITY; DIFFUSION; RELAXATION; NANOSCALE; LIQUIDS; LAW AB The motion of nanoparticles (NPs) in entangled melts of linear polymers and nonconcatenated ring polymers are compared by large-scale molecular dynamics simulations. The comparison provides a paradigm for the effects of polymer architecture on the dynamical coupling between NPs and polymers in nanocomposites. Strongly suppressed motion of NPs with diameter d larger than the entanglement spacing a is observed in a melt of linear polymers before the Onset of Fickian NP diffusion. This strong suppression of NP motion occurs progressively as d exceeds a and is related to the hopping diffusion of NPs in the entanglement network. In contrast to the NP motion in linear polymers, the motion of NPs with d > a in ring polymers is not as strongly suppressed prior to Fickian diffusion. The diffusion coefficient D decreases with increasing d much slower in entangled rings than in entangled linear chains. NP motion in entangled nonconcatenated ring polymers is understood through a scaling analysis of the coupling between NP motion and the self-similar entangled dynamics of ring polymers. C1 [Ge, Ting; Rubinstein, Michael] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA. [Kalathi, Jagannathan T.] Natl Inst Technol Karnataka, Dept Chem Engn, Mangalore 575025, India. [Halverson, Jonathan D.] Max Planck Inst Polymer Res, Ackermannweg 10, D-55128 Mainz, Germany. [Grest, Gary S.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Rubinstein, M (reprint author), Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA. EM mr@unc.edu FU National Science Foundation [DMR-1309892, DMR-1436201, DMR-1121107]; National Institutes of Health [P01-HL108808, 1UH2HL123645]; Cystic Fibrosis Foundation; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX M.R. acknowledges financial support from the National Science Foundation under Grants DMR-1309892, DMR-1436201, and DMR-1121107, the National Institutes of Health under Grants P01-HL108808 and 1UH2HL123645, and the Cystic Fibrosis Foundation. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. This research used resources obtained through the Advanced Scientific Computing Research (ASCR) Leadership Computing Challenge (ALCC) at the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC02-05CH11231. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 46 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD FEB 28 PY 2017 VL 50 IS 4 BP 1749 EP 1754 DI 10.1021/acs.macromol.6b02632 PG 6 WC Polymer Science SC Polymer Science GA EM5NO UT WOS:000395358500047 ER PT J AU Karkare, S Wan, WS Feng, J Chiang, TC Padmore, HA AF Karkare, Siddharth Wan, Weishi Feng, Jun Chiang, Tai C. Padmore, Howard A. TI One-step model of photoemission from single-crystal surfaces SO PHYSICAL REVIEW B LA English DT Article ID AG(111); STATES; TRANSITIONS AB In this paper, we present a three-dimensional one-step photoemission model that can be used to calculate the quantum efficiency and momentum distributions of electrons photoemitted from ordered single-crystal surfaces close to the photoemission threshold. Using Ag(111) as an example, we show that the model can not only calculate the quantum efficiency from the surface state accurately without using any ad hoc parameters, but also provides a theoretical quantitative explanation of the vectorial photoelectric effect. This model in conjunction with other band structure and wave function calculation techniques can be effectively used to screen single-crystal photoemitters for use as electron sources for particle accelerator and ultrafast electron diffraction applications. C1 [Karkare, Siddharth; Wan, Weishi; Feng, Jun; Padmore, Howard A.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Chiang, Tai C.] Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA. [Chiang, Tai C.] Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. RP Karkare, S (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. FU Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [KC0407-ALSJNT-I0013, DE-AC02-05CH11231]; U.S. National Science Foundation [DMR 13-05583] FX The authors would like to thank Dr. T. Miller for stimulating discussions. This work was supported by the Director, Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy, under Contracts No. KC0407-ALSJNT-I0013 and No. DE-AC02-05CH11231 (W.W., S.K., J.F., H.A.P.) and the U.S. National Science Foundation under Grant No. DMR 13-05583 (T.-C.C.). NR 42 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 28 PY 2017 VL 95 IS 7 AR 075439 DI 10.1103/PhysRevB.95.075439 PG 10 WC Physics, Condensed Matter SC Physics GA EN4QA UT WOS:000395990800009 ER PT J AU Banik, N Christopherson, AJ Sikivie, P Todarello, EM AF Banik, Nilanjan Christopherson, Adam J. Sikivie, Pierre Todarello, Elisa Maria TI New astrophysical bounds on ultralight axionlike particles SO PHYSICAL REVIEW D LA English DT Article ID COLD DARK-MATTER; MILKY-WAY; INVISIBLE AXION; ROTATION CURVE; HALO FORMATION; GALACTIC HALO; WAVE; PLANCK; BOSON; MODEL AB Motivated by tension between the predictions of ordinary cold dark matter (CDM) and observations at galactic scales, ultralight axionlike particles (ULALPs) with mass of the order 10(-22) eV have been proposed as an alternative CDM candidate. We consider cold and collisionless ULALPs produced in the early Universe by the vacuum realignment mechanism and constituting most of CDM. The ULALP fluid is commonly described by classical field equations. However, we show that, like QCD axions, the ULALPs thermalize by gravitational self-interactions and form a Bose-Einstein condensate, a quantum phenomenon. ULALPs, like QCD axions, explain the observational evidence for caustic rings of dark matter because they thermalize and go to the lowest energy state available to them. This is one of rigid rotation on the turnaround sphere. By studying the heating effect of infalling ULALPs on galactic disk stars and the thickness of the nearby caustic ring as observed from a triangular feature in the infrared astronomical satellite map of our galactic disk, we obtain lower-mass bounds on the ULALP mass of order 10(-23) and 10(-20) eV, respectively. C1 [Banik, Nilanjan; Christopherson, Adam J.; Sikivie, Pierre; Todarello, Elisa Maria] Univ Florida, Dept Phys, Gainesville, FL 32611 USA. [Banik, Nilanjan] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Banik, N (reprint author), Univ Florida, Dept Phys, Gainesville, FL 32611 USA.; Banik, N (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM banik@phys.ufl.edu FU U.S. Department of Energy [DE-FG02-97ER41029, DE-AC02-07CH11359]; Heising-Simons Foundation [2015-109] FX P.S. would like to thank Qiaoli Yang for early discussions on this topic. At the University of Florida, this work is supported in part by the U.S. Department of Energy under Grant No. DE-FG02-97ER41029 and by the Heising-Simons Foundation under Grant No. 2015-109. Fermilab is operated by Fermi Research Alliance, LLC, under Contract No. DE-AC02-07CH11359 with the U.S. Department of Energy. N.B. was supported by the Fermilab Graduate Student Research Program in Theoretical Physics. NR 53 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 28 PY 2017 VL 95 IS 4 AR 043542 DI 10.1103/PhysRevD.95.043542 PG 7 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EN5DV UT WOS:000396026700003 ER PT J AU Shi, Y Qin, H Fisch, NJ AF Shi, Yuan Qin, Hong Fisch, Nathaniel J. TI Laser-pulse compression using magnetized plasmas SO PHYSICAL REVIEW E LA English DT Article ID RAMAN; FIELD; AMPLIFICATION; BRILLOUIN; AMPLIFIER; LIGHT AB Proposals to reach the next generation of laser intensities through Raman or Brillouin backscattering have centered on optical frequencies. Higher frequencies are beyond the range of such methods mainly due to the wave damping that accompanies the higher-density plasmas necessary for compressing higher frequency lasers. However, we find that an external magnetic field transverse to the direction of laser propagation can reduce the required plasma density. Using parametric interactions in magnetized plasmas to mediate pulse compression, both reduces the wave damping and alleviates instabilities, thereby enabling higher frequency or lower intensity pumps to produce pulses at higher intensities and longer durations. In addition to these theoretical advantages, our method in which strong uniform magnetic fields lessen the need for high-density uniform plasmas also lessens key engineering challenges or at least exchanges them for different challenges. C1 [Shi, Yuan; Qin, Hong; Fisch, Nathaniel J.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Shi, Yuan; Qin, Hong; Fisch, Nathaniel J.] Princeton Univ, Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Qin, Hong] Univ Sci & Technol China, Sch Nucl Sci & Technol, Hefei 230026, Anhui, Peoples R China. RP Shi, Y (reprint author), Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA.; Shi, Y (reprint author), Princeton Univ, Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM yshi@pppl.gov FU NNSA [DE-NA0002948]; AFOSR [FA9550-15-1-0391]; DOE [DEAC02-09CH11466] FX The work was supported by NNSA Grant No. DE-NA0002948, AFOSR Grant No. FA9550-15-1-0391, and DOE Research Grant No. DEAC02-09CH11466. NR 40 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0045 EI 2470-0053 J9 PHYS REV E JI Phys. Rev. E PD FEB 28 PY 2017 VL 95 IS 2 AR 023211 DI 10.1103/PhysRevE.95.023211 PG 5 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA EN5HI UT WOS:000396035800012 ER PT J AU de Souza, EB Cherwinka, J Cole, A Ezeribe, AC Grant, D Halzen, F Heeger, KM Hsu, L Hubbard, AJF Jo, JH Karle, A Kauer, M Kudryavtsev, VA Lim, KE Macdonald, C Maruyama, RH Mouton, F Paling, SM Pettus, W Pierpoint, ZP Reilly, BN Robinson, M Rogers, FR Sandstrom, P Scarff, A Spooner, NJC Telfer, S Yang, L AF de Souza, E. Barbosa Cherwinka, J. Cole, A. Ezeribe, A. C. Grant, D. Halzen, F. Heeger, K. M. Hsu, L. Hubbard, A. J. F. Jo, J. H. Karle, A. Kauer, M. Kudryavtsev, V. A. Lim, K. E. Macdonald, C. Maruyama, R. H. Mouton, F. Paling, S. M. Pettus, W. Pierpoint, Z. P. Reilly, B. N. Robinson, M. Rogers, F. R. Sandstrom, P. Scarff, A. Spooner, N. J. C. Telfer, S. Yang, L. CA DM-Ice Collaboration TI First search for a dark matter annual modulation signal with NaI(Tl) in the Southern Hemisphere by DM-Ice17 SO PHYSICAL REVIEW D LA English DT Article ID CANDIDATES; BACKGROUNDS; CONSTRAINTS; PARTICLES; CRYSTALS; MODEL AB We present the first search for a dark matter annual modulation signal in the Southern Hemisphere conducted with NaI(Tl) detectors, performed by the DM-Ice17 experiment. Nuclear recoils from dark matter interactions are expected to yield an annually modulated signal independent of location within the Earth's hemispheres. DM-Ice17, the first step in the DM-Ice experimental program, consists of 17 kg of NaI (Tl) located at the South Pole under 2200 m.w.e. overburden of Antarctic glacial ice. Taken over 3.6 years for a total exposure of 60.8 kg yr, DM-Ice17 data are consistent with no modulation in the energy range of 4-20 keV, providing the strongest limits on weakly interacting massive particle dark matter from a direct detection experiment located in the Southern Hemisphere. The successful deployment and stable long-term operation of DM-Ice17 establishes the South Pole ice as a viable location for future dark matter searches and in particular for a high-sensitivity NaI(Tl) dark matter experiment to directly test the DAMA/LIBRA claim of the observation of dark matter. C1 [de Souza, E. Barbosa; Heeger, K. M.; Hubbard, A. J. F.; Jo, J. H.; Kauer, M.; Lim, K. E.; Maruyama, R. H.; Pettus, W.; Pierpoint, Z. P.; Reilly, B. N.; Rogers, F. R.] Yale Univ, Dept Phys, New Haven, CT 06520 USA. [de Souza, E. Barbosa; Heeger, K. M.; Hubbard, A. J. F.; Jo, J. H.; Kauer, M.; Lim, K. E.; Maruyama, R. H.; Pettus, W.; Pierpoint, Z. P.; Reilly, B. N.; Rogers, F. R.] Yale Univ, Wright Lab, New Haven, CT 06520 USA. [Cherwinka, J.] Univ Wisconsin, Phys Sci Lab, Stoughton, WI 53589 USA. [Cole, A.; Ezeribe, A. C.; Kudryavtsev, V. A.; Macdonald, C.; Mouton, F.; Robinson, M.; Scarff, A.; Spooner, N. J. C.; Telfer, S.] Univ Sheffield, Dept Phys & Astron, Sheffield S10 2TN, S Yorkshire, England. [Cole, A.; Paling, S. M.] STFC Boulby Underground Sci Facil, Boulby Mine TS13 4UZ, Cleveland, England. [Grant, D.] Univ Alberta, Dept Phys, Edmonton, AB T6G 2E1, Canada. [Halzen, F.; Hubbard, A. J. F.; Karle, A.; Kauer, M.; Pettus, W.; Pierpoint, Z. P.; Reilly, B. N.; Sandstrom, P.] Univ Wisconsin, Dept Phys, 1150 Univ Ave, Madison, WI 53706 USA. [Halzen, F.; Hubbard, A. J. F.; Karle, A.; Kauer, M.; Pettus, W.; Pierpoint, Z. P.; Reilly, B. N.; Sandstrom, P.] Univ Wisconsin, Wisconsin IceCube Particle Astrophys Ctr, Madison, WI 53706 USA. [Hsu, L.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Yang, L.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Hubbard, A. J. F.] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Pettus, W.] Univ Washington, CENPA, Seattle, WA 98195 USA. [Pettus, W.] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Reilly, B. N.] Univ Wisconsin Fox Valley, Dept Phys & Astron, Menasha, WI 54952 USA. [Rogers, F. R.] MIT, Nucl Sci Lab, Cambridge, MA 02139 USA. RP Maruyama, RH; Pierpoint, ZP (reprint author), Yale Univ, Dept Phys, New Haven, CT 06520 USA.; Maruyama, RH; Pierpoint, ZP (reprint author), Yale Univ, Wright Lab, New Haven, CT 06520 USA.; Pierpoint, ZP (reprint author), Univ Wisconsin, Dept Phys, 1150 Univ Ave, Madison, WI 53706 USA.; Pierpoint, ZP (reprint author), Univ Wisconsin, Wisconsin IceCube Particle Astrophys Ctr, Madison, WI 53706 USA. EM reina.maruyama@yale.edu; zachary.pierpoint@yale.edu FU Alfred P. Sloan Foundation; WIPAC; Wisconsin Alumni Research Foundation; Yale University; Natural Sciences and Engineering Research Council of Canada; Fermilab [DE-AC02-07CH11359]; United States Department of Energy [DE-AC02-07CH11359]; DOE/NNSA [DE-FC52-08NA28752]; NSF [PLR-1046816, PHY-1151795, PHY-1457995, DGE-1256259] FX We thank the Wisconsin IceCube Particle Astrophysics Center (WIPAC) and the IceCube Collaboration for their ongoing experimental support and data management. We thank Chris Toth and Emma Meehan for operational support at Boulby Underground Lab. This work was supported in part by the Alfred P. Sloan Foundation Fellowship, NSF Grants No. PLR-1046816, No. PHY-1151795, and No. PHY-1457995, WIPAC, the Wisconsin Alumni Research Foundation, Yale University, the Natural Sciences and Engineering Research Council of Canada, and Fermilab, operated by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. W. P. and A. H. were supported by the DOE/NNSA Stewardship Science Graduate Fellowship (Grant No. DE-FC52-08NA28752) and NSF Graduate Research Fellowship (Grant No. DGE-1256259) respectively. NR 48 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 28 PY 2017 VL 95 IS 3 AR 032006 DI 10.1103/PhysRevD.95.032006 PG 6 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EN5DD UT WOS:000396024900001 ER PT J AU Mace, M Mueller, N Schlichting, S Sharma, S AF Mace, Mark Mueller, Niklas Schlichting, Soren Sharma, Sayantan TI Nonequilibrium study of the chiral magnetic effect from real-time simulations with dynamical fermions SO PHYSICAL REVIEW D LA English DT Article ID HEAVY-ION COLLISIONS; GLUON DISTRIBUTION-FUNCTIONS; WILSON FERMIONS; NUCLEAR COLLISIONS; DIRAC OPERATOR; LATTICE ACTION; FIELD; QCD; INVARIANCE; VIOLATION AB We present a real-time lattice approach to study the nonequilibrium dynamics of vector and axial charges in SU(N) x U(1) gauge theories. Based on a classical description of the non-Abelian and Abelian gauge fields, we include dynamical fermions and develop operator definitions for (improved) Wilson and overlap fermions that allow us to study real-time manifestations of the axial anomaly from first principles. We present a first application of this approach to anomalous transport phenomena such as the chiral magnetic effect (CME) and the chiral separation effect (CSE) by studying the dynamics of fermions during and after a SU(N) sphaleron transition in the presence of a U(1) magnetic field. We investigate the fermion mass and magnetic field dependence of the suggested signatures of the CME and the CSE and point out some important aspects which need to be accounted for in the macroscopic description of anomalous transport phenomena. C1 [Mace, Mark] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA. [Mace, Mark; Sharma, Sayantan] Brookhaven Natl Lab, Dept Phys, Bldg 510A, Upton, NY 11973 USA. [Mueller, Niklas] Heidelberg Univ, Inst Theoret Phys, Philosophenweg 16, D-69120 Heidelberg, Germany. [Schlichting, Soren] Univ Washington, Dept Phys, Seattle, WA 98195 USA. RP Mace, M (reprint author), SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA.; Mace, M (reprint author), Brookhaven Natl Lab, Dept Phys, Bldg 510A, Upton, NY 11973 USA. EM mark.mace@stonybrook.edu; n.mueller@thphys.uni-heidelberg.de; sslng@uw.edu; sayantans@quark.phy.bnl.gov FU U.S. Department of Energy [DE-SC0012704, DE-FG88-ER40388, DE-FG02-97ER41014]; Studienstiftung des Deutschen Volkes; Deutsche Forschungsgemeinschaft Collaborative Research Centre [SFB 1225]; U. S. Department of Energy, Office of Science, Office of Nuclear Physics; Ministerium fur Wissenschaft, Forschung und Kunst Baden-Wurttemberg; Deutsche Forschungsgemeinschaft; Department of Energy; [DE-AC02-05CH11231] FX We thank Jurgen Berges, Dmitri Kharzeev, Jinfeng Liao, Larry McLerran, Raju Venugopalan, and Ho-Ung Yee for useful discussions and comments. We are supported in part by the U.S. Department of Energy under Grant No. DE-SC0012704 (M. M., Sa. S.), DE-FG88-ER40388 (M. M.), DE-FG02-97ER41014 (So. S.), and by the Studienstiftung des Deutschen Volkes and by the Deutsche Forschungsgemeinschaft Collaborative Research Centre SFB 1225 (ISOQUANT) (N. M.), and by the U. S. Department of Energy, Office of Science, Office of Nuclear Physics, within the framework of the Beam Energy Scan Theory (BEST) Topical Collaboration (M. M.). Sa. S. thanks the Institute for Nuclear Theory at the University of Washington for its hospitality and the Department of Energy for partial support during the completion of this work. This research used resources of the National Energy Research Scientific Computing Center, a U. S. Department of Energy Office of Science User Facility supported under Contract No. DE-AC02-05CH11231. Part of this work was performed on the computational resource ForHLR Phase I funded by the Ministerium fur Wissenschaft, Forschung und Kunst Baden-Wurttemberg and the Deutsche Forschungsgemeinschaft. Additional numerical calculations were also performed using the USQCD clusters at Fermilab. NR 97 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 28 PY 2017 VL 95 IS 3 AR 036023 DI 10.1103/PhysRevD.95.036023 PG 21 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EN5DD UT WOS:000396024900015 ER PT J AU Yang, ZZ Ford, DC Park, JS Ren, Y Kim, S Kim, H Fister, TT Chan, MKY Thackeray, MM AF Yang, Zhenzhen Ford, Denise C. Park, Joong Sun Ren, Yang Kim, Soojeong Kim, Hacksung Fister, Timothy T. Chan, Maria K. Y. Thackeray, Michael M. TI Probing the Release and Uptake of Water in alpha-MnO2 center dot xH(2)O SO CHEMISTRY OF MATERIALS LA English DT Article ID ALPHA-MANGANESE-DIOXIDE; AUGMENTED-WAVE METHOD; LITHIUM BATTERIES; OXIDE; CATHODES; LI AB Alpha-MnO2 is of interest as a cathode material for 3 V lithium batteries and as an electrode/electrocatalyst for higher energy, hybrid Li-ion/Li-O-2 systems. It has a structure with large tunnels that contain stabilizing cations such as Ba2+, K+, NH4+, and H3O+ (or water, H2O). When stabilized by H3O+/H2O, the protons can be ion-exchanged with lithium to produce a Li2O-stabilized alpha-MnO2 structure. It has been speculated that the electrocatalytic process in Li-O-2 cells may be linked to the removal of lithium and oxygen from the host alpha-MnO2 structure during charge, and their reintroduction during discharge. In this investigation, hydrated alpha-MnO2 was used, as a first step, to study the release and uptake of oxygen in alpha-MnO2. Temperature-resolved in situ synchrotron X-ray diffraction (XRD) revealed a nonlinear, two-stage, volume change profile, which with the aide of X-ray absorption near-edge spectroscopy (XANES), redox titration, and density functional theory (DFT) calculations, is interpreted as the release of water from the alpha-MnO2 tunnels. The two stages correspond to H2O release from intercalated H2O species at lower temperatures and H3O+ species at higher temperature. Thermogravimetric analysis confirmed the release of oxygen from alpha-MnO2 in several stages during heating-in cluding surface water, occluded water, and structural oxygen-and in situ UV resonance Raman spectroscopy corroborated the uptake and release of tunnel water by revealing small shifts in frequencies during the heating and cooling of alpha-MnO2. Finally, DFT calculations revealed the likelihood of disordered water species in binding sites in alpha-MnO2 tunnels and a facile diffusion process. C1 [Yang, Zhenzhen; Park, Joong Sun; Kim, Soojeong; Kim, Hacksung; Fister, Timothy T.; Thackeray, Michael M.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ford, Denise C.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ren, Yang] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Chan, Maria K. Y.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ford, Denise C.] Duke Univ, Mech Engn & Mat Sci, Durham, NC 27708 USA. [Kim, Hacksung] Northwestern Univ, Ctr Catalysis & Surface Sci, Evanston, IL 60208 USA. RP Thackeray, MM (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.; Chan, MKY (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM mchan@anl.gov; thackeray@anl.gov FU Center for Electrochemical Energy Science, an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences [DE-AC02-06CH11]; DOE [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported as a part of the Center for Electrochemical Energy Science, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under award number DE-AC02-06CH11. Use of the Advanced Photon Source, a US DOE Office of Science User Facility operated by Argonne National Laboratory, was supported by DOE under Contract No. DE-AC02-06CH11357. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC02-05CH11231. NR 42 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 28 PY 2017 VL 29 IS 4 BP 1507 EP 1517 DI 10.1021/acs.chemmater.6b03721 PG 11 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EM5NP UT WOS:000395358600009 ER PT J AU Yi, TH Chen, W Cheng, L Bayliss, RD Lin, F Plews, MR Nordlund, D Doeff, MM Persson, KA Cabana, J AF Yi, Tanghong Chen, Wei Cheng, Lei Bayliss, Ryan D. Lin, Feng Plews, Michael R. Nordlund, Dennis Doeff, Marca M. Persson, Kristin A. Cabana, Jordi TI Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites SO CHEMISTRY OF MATERIALS LA English DT Article ID LITHIUM BATTERIES; ELECTRODE MATERIALS; ELECTROCHEMICAL-BEHAVIOR; CONVERSION REACTIONS; CHEMICAL-CHANGES; PHASE-DIAGRAM; IRON FLUORIDE; X-RAY; CATHODES; OXIDE AB Reversible intercalation reactions provide the basis for modern battery electrodes. Despite decades of exploration of electrode materials, the potential for materials in the nonoxide chemical space with regards to intercalation chemistry is vast and rather untested. Transition metal fluorides stand out as an obvious target. To this end, we report herein a new family of iron fluoride-based perovskite cathode materials A(x)K(1-x)FeF(3) (A = Li, Na). By starting with KFeF3, approximately 75% of K+ ions were subsequently replaced by Li+ and Na+ through electrochemical means. X-ray diffraction and Fe X-ray absorption spectroscopy confirmed the existence of intercalation of alkali metal ions in the perovskite structure, which is associated with the Fe2+/3+ redox couple. A computational study by density functional theory showed agreement with the structural and electrochemical data obtained experimentally, which suggested the possibility of fluoride-based materials as potential intercalation electrodes. This study increases our understanding of the intercalation chemistry of ternary fluorides, which could inform efforts toward the exploration of new electrode materials. C1 [Yi, Tanghong; Bayliss, Ryan D.; Plews, Michael R.; Cabana, Jordi] Univ Illinois, Dept Chem, Chicago, IL 60607 USA. [Yi, Tanghong; Chen, Wei; Cheng, Lei; Lin, Feng; Doeff, Marca M.; Persson, Kristin A.] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. [Cheng, Lei] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Nordlund, Dennis] SLAC Natl Accelerator Lab, 2575 Sand Hill Rd MS69, Menlo Pk, CA 94025 USA. [Chen, Wei] Illinois Inst Technol, Dept Mech Mat & Aerosp Engn, Chicago, IL 60616 USA. [Lin, Feng] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA. RP Cabana, J (reprint author), Univ Illinois, Dept Chem, Chicago, IL 60607 USA. EM jcabana@uic.edu FU Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy (DOE), Battery Materials Research (BMR) Program [DE-AC02-05CH11231]; Department of Chemistry; Canadian Light Source (CLS); University of Washington; APS; DOE by Argonne National Laboratory [DE-AC02-06CH11357]; College of Liberal Arts and Sciences at the University of Illinois at Chicago; U.S. DOE Office of Science FX Work at Lawrence Berkeley National Laboratory was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy (DOE) under Contract No. DE-AC02-05CH11231, as part of the Battery Materials Research (BMR) Program. M.R.P. and J.C. acknowledge research start-up funding by the Department of Chemistry and the College of Liberal Arts and Sciences at the University of Illinois at Chicago. Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a Directorate of SLAC National Accelerator Laboratory and an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Stanford University. Beamline 20-BM at the Advanced Photon Source (APS) is part of the Pacific Northwest Consortium-X-ray Science Division (PNC/XSD) facilities, supported by the U.S. DOE Office of Science, the Canadian Light Source (CLS), and its funding partners, the University of Washington and the APS. Use of the APS, an Office of Science User Facility operated for the DOE by Argonne National Laboratory, was supported by Contract No. DE-AC02-06CH11357. NR 62 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 28 PY 2017 VL 29 IS 4 BP 1561 EP 1568 DI 10.1021/acs.chemmater.6b04181 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EM5NP UT WOS:000395358600014 ER PT J AU Xie, Y Chen, WH Bertoni, G Kriegel, I Xiong, M Li, N Prato, M Riedinger, A Sathya, A Manna, L AF Xie, Yi Chen, Wenhui Bertoni, Giovanni Kriegel, Ilka Xiong, Mo Li, Neng Prato, Mirko Riedinger, Andreas Sathya, Ayyappan Manna, Liberato TI Tuning and Locking the Localized Surface Plasmon Resonances of CuS (Covellite) Nanocrystals by an Amorphous CuPdxS Shell SO CHEMISTRY OF MATERIALS LA English DT Article ID COPPER SULFIDE NANOCRYSTALS; PHOTOTHERMAL THERAPY; SEMICONDUCTOR NANOCRYSTALS; CU2-XSE NANOCRYSTALS; SYNTHETIC BRAGGITE; RAMAN-SPECTROSCOPY; ELECTRON-TRANSFER; VISIBLE-LIGHT; QUANTUM DOTS; CANCER-CELLS AB We demonstrate the stabilization of the localized surface plasmon resonance (LSPR) in a semiconductor-based core shell heterostructure made of a plasmonic CuS core embedded in an amorphous-like alloyed CuPdxS shell. This heterostructure is prepared by reacting the as-synthesized CuS nanocrystals (NCs) with Pd2+ cations at room temperature in the presence of an electron donor (ascorbic acid). The reaction starts from the surface of the CuS NCs and proceeds toward the center, causing reorganization of the initial lattice and amorphization of the covellite structure. According to density functional calculations, Pd atoms are preferentially accommodated between the bilayer formed by the S-S covalent bonds, which are therefore broken, and this can be understood as the first step leading to amorphization of the particles upon insertion of the Pd2+ ions. The position and intensity in near-infrared LSPRs can be tuned by altering the thickness of the shell and are in agreement with the theoretical optical simulation based on the Mie-Gans theory and Drude model. Compared to the starting CuS NCs, the amorphous CuPd chi S shell in the core-shell nanoparticles makes their plasmonic response less sensitive to a harsh oxidation environment (generated, for example, by the presence of I-2). C1 [Xie, Yi; Chen, Wenhui; Xiong, Mo; Li, Neng] Wuhan Univ Technol, State Key Lab Silicate Mat Architectures, 122 Luoshi Rd, Wuhan 430070, Peoples R China. [Xie, Yi; Bertoni, Giovanni; Kriegel, Ilka; Prato, Mirko; Riedinger, Andreas; Sathya, Ayyappan; Manna, Liberato] Ist Italian Tecnol, Dept Nanochem, via Morego,30, I-16163 Genoa, Italy. [Bertoni, Giovanni] CNR, IMEM, Parco Area Sci 37-A, I-43124 Parma, Italy. [Kriegel, Ilka] Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Riedinger, Andreas] Swiss Fed Inst Technol, Opt Mat Engn Lab, CH-8092 Zurich, Switzerland. RP Xie, Y (reprint author), Wuhan Univ Technol, State Key Lab Silicate Mat Architectures, 122 Luoshi Rd, Wuhan 430070, Peoples R China.; Xie, Y; Manna, L (reprint author), Ist Italian Tecnol, Dept Nanochem, via Morego,30, I-16163 Genoa, Italy. EM xiey@whut.edu.cn; liberato.manna@iit.it FU European Union's Seventh Framework Programme FP7/2007-2013 [614897]; Fundamental Research Funds for the Central Universities (Wuhan University of Technology, WUT) [2016IVA095]; Global Fellowship MOPTOPus (Marie Curie Actions) of the European Union's Horizon [705444] FX This work was supported by European Union's Seventh Framework Programme FP7/2007-2013 under Grant Agreements 614897 (ERC Grant TRANS-NANO) and the Fundamental Research Funds for the Central Universities (Wuhan University of Technology, WUT) (Grant 2016IVA095). I.K. acknowledges financial support from Global Fellowship MOPTOPus (Marie Curie Actions) of the European Union's Horizon 2020 under Grant Agreement 705444. NR 56 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 28 PY 2017 VL 29 IS 4 BP 1716 EP 1723 DI 10.1021/acs.chemmater.6b05184 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EM5NP UT WOS:000395358600030 ER PT J AU Li, W Fukunishi, M Morgan, BJ Borkiewicz, OJ Chapman, KW Pralong, V Maignan, A Lebedev, OI Ma, JW Groult, H Komaba, S Damboumet, D AF Li, Wei Fukunishi, Mika Morgan, Benjamin. J. Borkiewicz, Olaf J. Chapman, Karena W. Pralong, Valerie Maignan, Antoine Lebedev, Oleg I. Ma, Jiwei Groult, Henri Komaba, Shinichi Damboumet, Damien TI A Reversible Phase Transition for Sodium Insertion in Anatase TiO2 SO CHEMISTRY OF MATERIALS LA English DT Article ID ELECTRICAL ENERGY-STORAGE; NA-ION BATTERIES; ANODE MATERIAL; HARD-CARBON; ULTRASOFT PSEUDOPOTENTIALS; ELECTROCHEMICAL NA; NEGATIVE ELECTRODE; LITHIUM INSERTION; HIGH-RESOLUTION; PARTICLE-SIZE AB Anatase TiO2 is a potential negative electrode for sodium-ion batteries. The sodium storage mechanism is, however, still under debate, yet its comprehension is required to optimize the electrochemical properties. To clarify the sodium storage mechanism occurring in anatase, we have used both electrochemical and chemical routes from which we obtained similar trends. During the first discharge, an irreversible plateau region is observed which corresponds to the insertion of Na+ within the interstitial sites of anatase and is accompanied by a drastic loss of the long-range order as revealed by X-ray diffraction, high resolution of high angle annular dark-field scanning transmission electron microscope (HAADF-STEM), and pair distribution function (PDF) analysis. Further structural analysis of the total scattering data indicates that the sodiated phase displays a layered-like rhombohedral R (3) over barm structure built from the stacking of Ti and Na slabs. Because of the initial 3D network of anatase, the reduced phase shows strong disorder due to cationic intermixing between the Ti and Na slabs and the refined chemical formula is (Na0.43Ti0.57)3a-square 0.22Na0.39Ti0.39)(3b) O-2, where square refers to vacancy. The presence of high valence Ti ions in the Na layers induces a contraction of the c-parameter as compared to the ordered phase. Upon desodiation, the structure further amorphized and the local structure probed by PDF is shown to be similar to the anatase TiO2, suggesting that the 3D network is recovered. The reversible sodium insertion/deinsertion is thus attributed to the rhombohedral active phase formed during the first discharge, and an oxidized phase featuring the local structure of anatase. Due to the amorphous nature of the two phases, the potential-composition curves are characterized by a sloping curve. Finally, a comparison between the intercalation of lithium and sodium into anatase TiO2 performed by DFT calculations confirmed that, for the sodiated phase, the rhombohedral structure is more stable than the tetragonal phase observed during the lithiation of nanoparticles. C1 [Li, Wei; Ma, Jiwei; Groult, Henri; Damboumet, Damien] UPMC Univ Paris 06, Sorbonne Univ, CNRS UMR 8234, Lab PHENIX, 4 Pl Jussieu, F-75005 Paris, France. [Fukunishi, Mika; Komaba, Shinichi] Tokyo Univ Sci, Dept Appl Chem, Shinjuku Ku, 1-3 Kagurazaka, Tokyo 1628601, Japan. [Morgan, Benjamin. J.] Univ Bath, Dept Chem, Claverton Down, Bath BA2 7AY, Avon, England. [Borkiewicz, Olaf J.; Chapman, Karena W.] Argonne Natl Lab, X ray Sci Div, Adv Photon Source, 9700 South Cass Ave, Argonne, IL 60439 USA. [Pralong, Valerie; Maignan, Antoine; Lebedev, Oleg I.] Univ Caen, CNRS, ENSICAEN, Lab CRISMAT, 6 Bd Marechal Juin, F-14050 Caen, France. [Damboumet, Damien] FR CNRS 3459, Reseau Stockage Electrochim Energie RS2E, F-80039 Amiens, France. RP Damboumet, D (reprint author), UPMC Univ Paris 06, Sorbonne Univ, CNRS UMR 8234, Lab PHENIX, 4 Pl Jussieu, F-75005 Paris, France.; Damboumet, D (reprint author), FR CNRS 3459, Reseau Stockage Electrochim Energie RS2E, F-80039 Amiens, France. EM damien.dambournet@upmc.fr FU DOE Office of Science by Argonne National Laboratory [DE-ACO206CH11357]; Royal Society [UF130329]; EPSRC [EP/L000202] FX This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-ACO206CH11357. B.J.M. acknowledges support from the Royal Society (UF130329). This work made use of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), via the membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202). NR 55 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 28 PY 2017 VL 29 IS 4 BP 1836 EP 1844 DI 10.1021/acs.chemmater.7b00098 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EM5NP UT WOS:000395358600043 ER PT J AU Gati, C Oberthuer, D Yefanov, O Bunker, RD Stellato, F Chiu, E Yeh, SM Aquila, A Basu, S Bean, R Beyerlein, KR Botha, S Boutetg, S DePonte, DP Doak, RB Fromme, R Galli, L Grotjohann, I James, DR Kupitz, C Lomb, L Messerschmidt, M Nass, K Rendek, K Shoeman, RL Wang, DJ Weierstall, U White, TA Williams, GJ Zatsepin, NA Fromme, P Spence, JCH Goldie, KN Jehle, JA Metcalf, P Barty, A Chapman, HN AF Gati, Cornelius Oberthuer, Dominik Yefanov, Oleksandr Bunker, Richard D. Stellato, Francesco Chiu, Elaine Yeh, Shin-Mei Aquila, Andrew Basu, Shibom Bean, Richard Beyerlein, Kenneth R. Botha, Sabine Boutet, Sebastien DePonte, Daniel P. Doak, R. Bruce Fromme, Raimund Galli, Lorenzo Grotjohann, Ingo James, Daniel R. Kupitz, Christopher Lomb, Lukas Messerschmidt, Marc Nass, Karol Rendek, Kimberly Shoeman, Robert L. Wang, Dingjie Weierstall, Uwe White, Thomas A. Williams, Garth J. Zatsepin, Nadia A. Fromme, Petra Spence, John C. H. Goldie, Kenneth N. Jehle, Johannes A. Metcalf, Peter Barty, Anton Chapman, Henry N. TI Atomic structure of granulin determined from native nanocrystalline granulovirus using an X-ray free-electron laser SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE XFEL; nanocrystals; structural biology; bioimaging; SFX ID SERIAL FEMTOSECOND CRYSTALLOGRAPHY; RADIATION-DAMAGE; MACROMOLECULAR CRYSTALLOGRAPHY; PROTEIN NANOCRYSTALLOGRAPHY; STRUCTURE REFINEMENT; DIFFRACTION; RESOLUTION; CRYSTALS; SOFTWARE; VIRUSES AB To understand how molecules function in biological systems, new methods are required to obtain atomic resolution structures from biological material under physiological conditions. Intense femtosecond- duration pulses fromX-ray free-electron lasers (XFELs) can outrun most damage processes, vastly increasing the tolerable dose before the specimen is destroyed. This in turn allows structure determination from crystals much smaller and more radiation sensitive than previously considered possible, allowing data collection from room temperature structures and avoiding structural changes due to cooling. Regardless, high-resolution structures obtained from XFEL data mostly use crystals far larger than 1 mu m(3) in volume, whereas the X-ray beam is often attenuated to protect the detector from damage caused by intense Bragg spots. Here, we describe the 2 resolution structure of native nanocrystalline granulovirus occlusion bodies (OBs) that are less than 0.016 mu m(3) in volume using the full power of the Linac Coherent Light Source (LCLS) and a dose up to 1.3 GGy per crystal. The crystalline shell of granulovirus OBs consists, on average, of about 9,000 unit cells, representing the smallest protein crystals to yield a high-resolution structure by X-ray crystallography to date. The XFEL structure shows little to no evidence of radiation damage and is more complete than a model determined using synchrotron data from recombinantly produced, much larger, cryocooled granulovirus granulin microcrystals. Our measurements suggest that it should be possible, under ideal experimental conditions, to obtain data from protein crystals with only 100 unit cells in volume using currently available XFELs and suggest that single-molecule imaging of individual biomolecules could almost be within reach. C1 [Gati, Cornelius; Oberthuer, Dominik; Yefanov, Oleksandr; Stellato, Francesco; Aquila, Andrew; Bean, Richard; Beyerlein, Kenneth R.; DePonte, Daniel P.; Galli, Lorenzo; Nass, Karol; White, Thomas A.; Barty, Anton; Chapman, Henry N.] Ctr Free Elect Laser Sci, Deutsch Elektronen Synchrotron DESY, D-22607 Hamburg, Germany. [Bunker, Richard D.; Chiu, Elaine; Yeh, Shin-Mei; Fromme, Petra; Metcalf, Peter] Univ Auckland, Sch Biol Sci, Auckland 1142, New Zealand. [Aquila, Andrew; Bean, Richard] European XFEL GmbH, D-22761 Hamburg, Germany. [Basu, Shibom; Fromme, Raimund; Grotjohann, Ingo; Kupitz, Christopher; Rendek, Kimberly; Fromme, Petra] Arizona State Univ, Sch Mol Sci, Tempe, AZ 85287 USA. [Basu, Shibom; Fromme, Raimund; Kupitz, Christopher; Weierstall, Uwe; Zatsepin, Nadia A.; Fromme, Petra; Spence, John C. H.] Arizona State Univ, Biodesign Ctr Appl Struct Discovery, Tempe, AZ 85287 USA. [Botha, Sabine; Doak, R. Bruce; Lomb, Lukas; Shoeman, Robert L.] Max Planck Inst Med Res, Dept Biomol Mech, D-69120 Heidelberg, Germany. [Boutet, Sebastien; Messerschmidt, Marc; Williams, Garth J.] SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA. [DePonte, Daniel P.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Doak, R. Bruce; James, Daniel R.; Wang, Dingjie; Weierstall, Uwe; Zatsepin, Nadia A.; Spence, John C. H.] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA. [Goldie, Kenneth N.] Univ Basel, Ctr Cellular Imaging & NanoAnalyt CCINA, Biozentrum, CH-4058 Basel, Switzerland. [Jehle, Johannes A.] Julius Kuehn Inst JKI, Inst Biol Control, D-64287 Darmstadt, Germany. [Chapman, Henry N.] Univ Hamburg, Dept Phys, D-20355 Hamburg, Germany. [Chapman, Henry N.] Univ Hamburg, Ctr Ultrafast Imaging, D-20355 Hamburg, Germany. [Gati, Cornelius] MRC Lab Mol Biol, Cambridge CB2 OQH, England. [Bunker, Richard D.] Friedrich Miescher Inst Biomed Res, CH-4058 Basel, Switzerland. [Basu, Shibom] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland. [Botha, Sabine] Univ Hamburg, Inst Biochem & Mol Biol, D-20146 Hamburg, Germany. [Kupitz, Christopher] Univ Wisconsin Milwaukee, Dept Phys, Milwaukee, WI 53211 USA. [Messerschmidt, Marc] Natl Sci Fdn, BioXFEL Sci & Technol Ctr, Buffalo, NY 14203 USA. [Nass, Karol] Paul Scherrer Inst, SwissFEL, CH-5232 Villigen, Switzerland. [Wang, Dingjie] Shanghai Tech Univ, iHuman Inst, Shanghai 201210, Peoples R China. Brookhaven Natl Lab, NSLS II, Upton, NY 11973 USA. RP Chapman, HN (reprint author), Ctr Free Elect Laser Sci, Deutsch Elektronen Synchrotron DESY, D-22607 Hamburg, Germany.; Metcalf, P (reprint author), Univ Auckland, Sch Biol Sci, Auckland 1142, New Zealand.; Chapman, HN (reprint author), Univ Hamburg, Dept Phys, D-20355 Hamburg, Germany.; Chapman, HN (reprint author), Univ Hamburg, Ctr Ultrafast Imaging, D-20355 Hamburg, Germany. EM peter.metcalf@auckland.ac.nz; henry.chapman@desy.de FU Partnership for Innovation, Education, and Research (PIER) Helmholtz Graduate School; Helmholtz Association; Science and Technology Center Program of the National Science Foundation through BioXFEL [1231306]; National Institutes of Health [R01GM095583]; Royal Society of NZ Marsden Grant [UOA1221]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515] FX We thank Ilme Schlichting, Thomas Barends, Nadrian Seeman, Jens Birktoft, Jennifer Padilla, Nam Nguyen, Michael J. Bogan, Guangmei Huang, Adrian Turner, Chitra Rajendran, Martin Middleditch, James Dickson, Nobuhiro Morone, and John Heuser for their assistance in preparation and during the experiment. We want to especially thank Birgit Weihrauch for her support with sample preparation. Data for this paper were collected during LCLS experiment L767 of Nadrian Seeman. C. G. kindly thanks the Partnership for Innovation, Education, and Research (PIER) Helmholtz Graduate School as well as the Helmholtz Association for financial support. This work was supported by the Science and Technology Center Program of the National Science Foundation through BioXFEL under Agreement 1231306, the National Institutes of Health Award R01GM095583. P. M. thanks The Royal Society of NZ Marsden Grant UOA1221 for financial support. Use of the LCLS, SLAC National Accelerator Laboratory, is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract DE-AC02-76SF00515. NR 51 TC 0 Z9 0 U1 4 U2 4 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD FEB 28 PY 2017 VL 114 IS 9 BP 2247 EP 2252 DI 10.1073/pnas.1609243114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM1TZ UT WOS:000395101200053 PM 28202732 ER PT J AU Klesmith, JR Bacik, JP Wrenbeck, EE Michalczyk, R Whitehead, TA AF Klesmith, Justin R. Bacik, John-Paul Wrenbeck, Emily E. Michalczyk, Ryszard Whitehead, Timothy A. TI Trade- offs between enzyme fitness and solubility illuminated by deep mutational scanning SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE protein solubility; high throughput screening; fitness landscapes; yeast surface display; deep mutational scanning ID ARGININE TRANSLOCATION PATHWAY; YEAST SURFACE DISPLAY; QUALITY-CONTROL; DIRECTED EVOLUTION; PROTEIN SOLUBILITY; SEQUENCE; DESIGN; STABILITY AB Proteins are marginally stable, and an understanding of the sequence determinants for improved protein solubility is highly desired. For enzymes, it is well known that many mutations that increase protein solubility decrease catalytic activity. These competing effects frustrate efforts to design and engineer stable, active enzymes without laborious high-throughput activity screens. To address the trade-off between enzyme solubility and activity, we performed deep mutational scanning using two different screens/selections that purport to gauge protein solubility for two full-length enzymes. We assayed a TEM-1 beta-lactamase variant and levoglucosan kinase (LGK) using yeast surface display (YSD) screening and a twin-arginine translocation pathway selection. We then compared these scans with published experimental fitness landscapes. Results from the YSD screen could explain 37% of the variance in the fitness landscapes for one enzyme. Five percent to 10% of all single missense mutations improve solubility, matching theoretical predictions of global protein stability. For a given solubility-enhancing mutation, the probability that it would retain wild-type fitness was correlated with evolutionary conservation and distance to active site, and anticorrelated with contact number. Hybrid classification models were developed that could predict solubility-enhancing mutations that maintain wild-type fitness with an accuracy of 90%. The downside of using such classification models is the removal of rare mutations that improve both fitness and solubility. To reveal the biophysical basis of enhanced protein solubility and function, we determined the crystallographic structure of one such LGK mutant. Beyond fundamental insights into trade-offs between stability and activity, these results have potential biotechnological applications. C1 [Klesmith, Justin R.] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. [Bacik, John-Paul; Michalczyk, Ryszard] Los Alamos Natl Lab, Div Biosci, Los Alamos, NM 87545 USA. [Wrenbeck, Emily E.; Whitehead, Timothy A.] Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. [Whitehead, Timothy A.] Michigan State Univ, Dept Biosystems & Agr Engn, E Lansing, MI 48824 USA. [Klesmith, Justin R.] Univ Minnesota, Dept Chem Engn, Minneapolis, MN 55455 USA. [Bacik, John-Paul] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA. RP Whitehead, TA (reprint author), Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA.; Whitehead, TA (reprint author), Michigan State Univ, Dept Biosystems & Agr Engn, E Lansing, MI 48824 USA. EM taw@egr.msu.edu FU US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; DOE Office of Biological and Environmental Research; NIH, National Institute of General Medical Sciences [P41GM103393]; US Department of Agriculture National Institute of Food and Agriculture (NIFA) Award [2016-67011-24701]; US National Science Foundation [1254238 CBET]; Protein Crystallography Station from the DOE Office of Biological and Environmental Research FX We thank B. Hackel for helpful comments, M. Ostermeier for helpful suggestions on an earlier version of this manuscript and the gift of the TEM-1 BLA mutagenic primer set, and S. Thorwall and V. Kelly for their help in the laboratory. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences under Contract DE-AC02-76SF00515. The Stanford Synchrotron Radiation Lightsource Structural Molecular Biology Program is supported by the DOE Office of Biological and Environmental Research and by the NIH, National Institute of General Medical Sciences (including Grant P41GM103393). This work was supported by US Department of Agriculture National Institute of Food and Agriculture (NIFA) Award 2016-67011-24701 (to J.R.K.) and US National Science Foundation Career Award 1254238 CBET (to T.A.W.). J.-P.B. was partially funded through the Protein Crystallography Station from the DOE Office of Biological and Environmental Research. NR 28 TC 0 Z9 0 U1 3 U2 3 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD FEB 28 PY 2017 VL 114 IS 9 BP 2265 EP 2270 DI 10.1073/pnas.1614437114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM1TZ UT WOS:000395101200056 PM 28196882 ER PT J AU He, YP Gorkin, DU Dickel, DE Nery, JR Castanon, RG Lee, AY Shen, Y Visel, A Pennacchio, LA Ren, B Ecker, JR AF He, Yupeng Gorkin, David U. Dickel, Diane E. Nery, Joseph R. Castanon, Rosa G. Lee, Ah Young Shen, Yin Visel, Axel Pennacchio, Len A. Ren, Bing Ecker, Joseph R. TI Improved regulatory element prediction based on tissue-specific local epigenomic signatures SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE enhancer prediction; DNA methylation; bioinformatics; gene regulation; epigenetics ID DNA METHYLATION PATTERNS; HUMAN GENOME; TRANSCRIPTION FACTORS; CHROMATIN SIGNATURES; INTEGRATIVE ANALYSIS; EPIGENETIC MEMORY; GENE-EXPRESSION; HUMAN ENHANCERS; IN-VIVO; DISCOVERY AB Accurate enhancer identification is critical for understanding the spatiotemporal transcriptional regulation during development as well as the functional impact of disease-related noncoding genetic variants. Computational methods have been developed to predict the genomic locations of active enhancers based on histone modifications, but the accuracy and resolution of these methods remain limited. Here, we present an algorithm, regulatory element prediction based on tissue-specific local epigenetic marks (REPTILE), which integrates histone modification and whole-genome cytosine DNA methylation profiles to identify the precise location of enhancers. We tested the ability of REPTILE to identify enhancers previously validated in reporter assays. Compared with existing methods, REPTILE shows consistently superior performance across diverse cell and tissue types, and the enhancer locations are significantly more refined. We show that, by incorporating base-resolution methylation data, REPTILE greatly improves upon current methods for annotation of enhancers across a variety of cell and tissue types. C1 [He, Yupeng; Nery, Joseph R.; Castanon, Rosa G.; Ecker, Joseph R.] Salk Inst Biol Studies, Genom Anal Lab, La Jolla, CA 92037 USA. [He, Yupeng] Univ Calif San Diego, Bioinformat Program, La Jolla, CA 92093 USA. [Gorkin, David U.; Lee, Ah Young] Univ Calif San Diego, Ludwig Inst Canc Res, La Jolla, CA 92093 USA. [Dickel, Diane E.; Visel, Axel; Pennacchio, Len A.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Shen, Yin] Univ Calif San Francisco, Inst Human Genet, San Francisco, CA 94143 USA. [Shen, Yin] Univ Calif San Francisco, Dept Neurol, San Francisco, CA 94143 USA. [Visel, Axel; Pennacchio, Len A.] US Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. [Visel, Axel] Univ Calif Merced, Sch Nat Sci, Merced, CA 95343 USA. [Ren, Bing] Univ Calif San Diego, Dept Cellular & Mol Med, La Jolla, CA 92093 USA. [He, Yupeng; Nery, Joseph R.; Castanon, Rosa G.; Ecker, Joseph R.] Salt Inst Biol Studies, Howard Hughes Med Inst, La Jolla, CA 92037 USA. RP Ecker, JR (reprint author), Salk Inst Biol Studies, Genom Anal Lab, La Jolla, CA 92037 USA.; Ecker, JR (reprint author), Salt Inst Biol Studies, Howard Hughes Med Inst, La Jolla, CA 92037 USA. EM ecker@salk.edu FU H. A. and Mary K. Chapman Charitable Trust; A. P. Giannini Foundation; NIH Institutional Research and Academic Career Development Award [K12 GM068524]; Department of Energy [DE-AC02-05CH11231]; Gordon and Betty Moore Foundation [GBMF3034]; NIH [R01 MH094670, U01 MH105985, U54 HG006997]; California Institute for Regenerative Medicine [GC1R-06673-B] FX We thank Dr. John A. Stamatoyannopoulos for generously sharing the DNase-seq data of five E11.5 mouse tissues. We specifically thank Dr. Nisha Rajagopal for kindly helping with the data from MERA. We thank Drs. Shao-shan Carol Huang, Chongyuan Luo, and Manoj Hariharan for their critical comments. Y.H. is supported by the H. A. and Mary K. Chapman Charitable Trust. D.U.G. is supported by the A. P. Giannini Foundation and NIH Institutional Research and Academic Career Development Award K12 GM068524. Transgenic mouse work was conducted at the E. O. Lawrence Berkeley National Laboratory and performed under Department of Energy Contract DE-AC02-05CH11231, University of California. J.R.E. is an Investigator of the Howard Hughes Medical Institute and is supported by grants from the Gordon and Betty Moore Foundation (GBMF3034), the NIH (R01 MH094670 and U01 MH105985), and the California Institute for Regenerative Medicine (GC1R-06673-B). This work was funded by NIH Grant U54 HG006997. NR 69 TC 1 Z9 1 U1 0 U2 0 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD FEB 28 PY 2017 VL 114 IS 9 BP E1633 EP E1640 DI 10.1073/pnas.1618353114 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM1TZ UT WOS:000395101200009 PM 28193886 ER PT J AU Shuster, JR Argall, MR Torbert, RB Chen, LJ Farrugia, CJ Alm, L Wang, S Daughton, W Gershman, DJ Giles, BL Russell, CT Burch, JL Pollock, CJ AF Shuster, J. R. Argall, M. R. Torbert, R. B. Chen, L. -J. Farrugia, C. J. Alm, L. Wang, S. Daughton, W. Gershman, D. J. Giles, B. L. Russell, C. T. Burch, J. L. Pollock, C. J. TI Hodographic approach for determining spacecraft trajectories throughmagnetic reconnection diffusion regions SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article ID MAGNETIC RECONNECTION; ANISOTROPY AB We develop an algorithm that finds a trajectory through simulations of magnetic reconnection along which input Magnetospheric Multiscale (MMS) spacecraft observations are matched. Using two-dimensional particle-in-cell simulations of asymmetric reconnection, the method is applied to a magnetopause electron diffusion region (EDR) encountered by the MMS spacecraft to facilitate interpretation of the event based on fully kinetic models. The recently discovered crescent-shaped electron velocity distributions measured by MMS in the EDR are consistent with simulation distributions at the corresponding time along the computed trajectory. C1 [Shuster, J. R.; Chen, L. -J.; Wang, S.; Gershman, D. J.; Giles, B. L.; Pollock, C. J.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Shuster, J. R.; Wang, S.; Gershman, D. J.] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Shuster, J. R.; Argall, M. R.; Torbert, R. B.; Farrugia, C. J.; Alm, L.] Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA. [Daughton, W.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Russell, C. T.] Univ Calif Los Angeles, Dept Earth Planetary & Space Sci, Los Angeles, CA 90024 USA. [Burch, J. L.] Southwest Res Inst, San Antonio, TX 78238 USA. RP Shuster, JR (reprint author), NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. EM jason.r.shuster@nasa.gov FU NSF [AGS-1543598, AGS-1202537, AGS-1552142]; NASA Earth and Space Science Fellowship (NESSF); NASA FX This research was supported in part by NSF grants AGS-1543598, AGS-1202537, AGS-1552142; NASA Earth and Space Science Fellowship (NESSF); NASA grants to the Theory and Modeling Program, FIELDS team; and the Fast Plasma Investigation of the MMS mission. The simulation data are available upon request from the authors. We especially thank the MMS instrument teams for their outstanding engineering and determination, which has culminated in the delivery of such exceptional data, available to the public via https://lasp.colorado.edu/mms/sdc/public/. NR 28 TC 0 Z9 0 U1 1 U2 1 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD FEB 28 PY 2017 VL 44 IS 4 BP 1625 EP 1633 DI 10.1002/2017GL072570 PG 9 WC Geosciences, Multidisciplinary SC Geology GA EO0TO UT WOS:000396411100002 ER PT J AU Ligeti, Z Sala, F AF Ligeti, Zoltan Sala, Filippo TI A new look at the theory uncertainty of epsilon(K) (vol 9, 083, 2016) SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Correction C1 [Ligeti, Zoltan] Univ Calif Berkeley, Ernest Orlando Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Sala, Filippo] CNRS, LPTHE, UMR 7589, 4 Pl Jussieu, F-75252 Paris, France. RP Ligeti, Z (reprint author), Univ Calif Berkeley, Ernest Orlando Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM zligeti@lbl.gov; fsala@lpthe.jussieu.fr NR 1 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 28 PY 2017 IS 2 AR 140 DI 10.1007/JHEP02(2017)140 PG 2 WC Physics, Particles & Fields SC Physics GA EM6RR UT WOS:000395440300001 ER PT J AU Bryant, AE Aldape, MJ Bayer, CR Katahira, EJ Bond, L Nicora, CD Fillmore, TL Clauss, TRW Metz, TO Webb-Robertson, BJ Stevens, DL AF Bryant, Amy E. Aldape, Michael J. Bayer, Clifford R. Katahira, Eva J. Bond, Laura Nicora, Carrie D. Fillmore, Thomas L. Clauss, Therese R. W. Metz, Thomas O. Webb-Robertson, Bobbie-Jo Stevens, Dennis L. TI Effects of delayed NSAID administration after experimental eccentric contraction injury - A cellular and proteomics study SO PLOS ONE LA English DT Article ID NONSTEROIDAL ANTIINFLAMMATORY DRUGS; SKELETAL-MUSCLE INJURY; A STREPTOCOCCAL MYONECROSIS; SOFT-TISSUE INFECTIONS; VIMENTIN EXPRESSION; GENE-EXPRESSION; SATELLITE CELLS; PROTEIN; EXERCISE; APOPTOSIS AB Background Acute muscle injuries are exceedingly common and non-steroidal anti-inflammatory drugs (NSAIDs) are widely consumed to reduce the associated inflammation, swelling and pain that peak 1-2 days post-injury. While prophylactic use or early administration of NSAIDs has been shown to delay muscle regeneration and contribute to loss of muscle strength after healing, little is known about the effects of delayed NSAID use. Further, NSAID use following non-penetrating injury has been associated with increased risk and severity of infection, including that due to group A streptococcus, though the mechanisms remain to be elucidated. The present study investigated the effects of delayed NSAID administration on muscle repair and sought mechanisms supporting an injury/NSAID/infection axis. Methods A murine model of eccentric contraction (EC)-induced injury of the tibialis anterior muscle was used to profile the cellular and molecular changes induced by ketorolac tromethamine administered 47 hr post injury. Results NSAID administration inhibited several important muscle regeneration processes and down-regulated multiple cytoprotective proteins known to inhibit the intrinsic pathway of programmed cell death. These activities were associated with increased caspase activity in injured muscles but were independent of any NSAID effect on macrophage influx or phenotype switching. Conclusions These findings provide new molecular evidence supporting the notion that NSAIDs have a direct negative influence on muscle repair after acute strain injury in mice and thus add to renewed concern about the safety and benefits of NSAIDS in both children and adults, in those with progressive loss of muscle mass such as the elderly or patients with cancer or AIDS, and those at risk of secondary infection after trauma or surgery. C1 [Bryant, Amy E.; Aldape, Michael J.; Bayer, Clifford R.; Katahira, Eva J.; Stevens, Dennis L.] US Dept Vet Affairs, Off Res & Dev, Boise, ID USA. [Bryant, Amy E.; Stevens, Dennis L.] Univ Washington, Sch Med, Seattle, WA USA. [Aldape, Michael J.] Northwest Nazarene Univ, Nampa, ID USA. [Bond, Laura] Boise State Univ, Boise, ID 83725 USA. [Nicora, Carrie D.; Fillmore, Thomas L.; Clauss, Therese R. W.; Metz, Thomas O.; Webb-Robertson, Bobbie-Jo] Pacific Northwest Natl Lab, Richland, WA 99352 USA. RP Bryant, AE (reprint author), US Dept Vet Affairs, Off Res & Dev, Boise, ID USA.; Bryant, AE (reprint author), Univ Washington, Sch Med, Seattle, WA USA. EM amy.bryant@va.gov FU National Institute of Allergy and Infectious Diseases [R21A1101457]; Office of Research and Development, Medical Research Service, U.S. Department of Veterans Affairs [1101BX000395]; National Institute of General Medical Sciences [P20GM103408]; Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL); PNNL [DE-AC05-76RL01830]; National Institute of General Medical Sciences of the National Institutes of Health [P2OGM103408, P2OGM109095, 1U54GM104944]; National Science Foundation [0619793, 0923535]; Murdock Charitable Trust; Idaho State Board of Education FX This work was supported by the National Institute of Allergy and Infectious Diseases (Grant # R21A1101457, AEB), the Office of Research and Development, Medical Research Service, U.S. Department of Veterans Affairs (Grant # 1101BX000395, AEB), and an Institutional Development Award (IDeA) from the National Institute of General Medical Sciences (Grant #P20GM103408 AEB, MJA). Proteomics analyses were performed in the Environmental Molecular Sciences Laboratory, a U.S. Department of Energy (DOE) Office of Science User Facility supported by the Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program laboratory operated by Battelle for the U.S. DOE under contract DE-AC05-76RL01830. Ingenuity Pathway Analysis and some statistical analyses were performed at the Biomolecular Research Center of Boise State University, Boise ID which is supported in part by Institutional Development Awards (IDeA) from the National Institute of General Medical Sciences of the National Institutes of Health under Grants #P2OGM103408, P2OGM109095, and 1U54GM104944. We also acknowledge support from the National Science Foundation, Grants #0619793 and #0923535; the MJ Murdock Charitable Trust; and the Idaho State Board of Education. The funders had no role in study design, data collection and analysis, decision to publish or preparation of the manuscript. NR 85 TC 0 Z9 0 U1 0 U2 0 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD FEB 28 PY 2017 VL 12 IS 2 AR e0172486 DI 10.1371/journal.pone.0172486 PG 23 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN4LY UT WOS:000395980200021 PM 28245256 ER PT J AU Pindzola, MS Li, Y Colgan, J AF Pindzola, M. S. Li, Y. Colgan, J. TI Multiphoton double ionization of H-2 using circularly polarized laser pulses SO JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS LA English DT Article DE pulses; laser; ionization; polarization ID GENERATION; MOLECULE AB A time-dependent close-coupling method is used to calculate the multiphoton double ionization of H-2 using circularly polarized laser pulses. Total double ionization probabilities are calculated for 2, 3, and 4 photon absorption in the energy range from 10 to 50 eV. Single and triple differential probabilities are calculated at photon energies where the total ionization probability is near a maximum. For one electron emitted along the internuclear axis, the angular distribution for the other electron is similar for 2, 3, and 4 photon absorption. As one electron is emitted further away from the internuclear axis, the angular distribution for the other electron is similar for 2 and 4 photon absorption, but quite different for 3 photon absorption. C1 [Pindzola, M. S.; Li, Y.] Auburn Univ, Dept Phys, Auburn, AL 36849 USA. [Colgan, J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. RP Pindzola, MS (reprint author), Auburn Univ, Dept Phys, Auburn, AL 36849 USA. FU US Department of Energy; US National Science Foundation FX This work was supported in part by grants from the US Department of Energy and the US National Science Foundation. Computational work was carried out at the National Energy Research Scientific Computing Center (NERSC) in Berkeley, California, and the High Performance Computing Center (HLRS) in Stuttgart, Germany. NR 22 TC 0 Z9 0 U1 2 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-4075 EI 1361-6455 J9 J PHYS B-AT MOL OPT JI J. Phys. B-At. Mol. Opt. Phys. PD FEB 28 PY 2017 VL 50 IS 4 AR 045601 DI 10.1088/1361-6455/aa55f3 PG 6 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA EL3JT UT WOS:000394516100001 ER PT J AU McMorran, BJ Agrawal, A Ercius, PA Grillo, V Herzing, AA Harvey, TR Linck, M Pierce, JS AF McMorran, Benjamin J. Agrawal, Amit Ercius, Peter A. Grillo, Vincenzo Herzing, Andrew A. Harvey, Tyler R. Linck, Martin Pierce, Jordan S. TI Origins and demonstrations of electrons with orbital angular momentum SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Article DE optical angular momentum; electron vortex; matter wave interferometry ID VORTEX BEAMS; OPTICAL VORTICES; DISLOCATIONS; DIFFRACTION; TRANSFORMATION; SINGULARITIES; HOLOGRAPHY; GENERATION; DICHROISM; QUANTA AB The surprising message of Allen et al. (Allen et al. 1992 Phys. Rev. A 45, 8185 (doi: 10.1103/PhysRevA.45.8185)) was that photons could possess orbital angular momentum in free space, which subsequently launched advancements in optical manipulation, microscopy, quantum optics, communications, many more fields. It has recently been shown that this result also applies to quantum mechanical wave functions describing massive particles (matter waves). This article discusses how electron wave functions can be imprinted with quantized phase vortices in analogous ways to twisted light, demonstrating that charged particles with non-zero rest mass can possess orbital angular momentum in free space. With Allen et al. as a bridge, connections are made between this recent work in electron vortex wave functions and much earlier works, extending a 175 year old tradition in matter wave vortices. This article is part of the themed issue 'Optical orbital angular momentum'. C1 [McMorran, Benjamin J.; Grillo, Vincenzo; Harvey, Tyler R.; Pierce, Jordan S.] Univ Oregon, Dept Phys, Eugene, OR 97403 USA. [Agrawal, Amit] NIST, Ctr Nanoscale Sci & Technol, Gaithersburg, MD 20899 USA. [Herzing, Andrew A.] NIST, Mat Measurement Lab, Gaithersburg, MD 20899 USA. [Agrawal, Amit] Univ Maryland, Maryland NanoCtr, College Pk, MD 20742 USA. [Ercius, Peter A.] Lawrence Berkeley Natl Lab, Mol Foundry, Natl Ctr Electron Microscopy, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Grillo, Vincenzo] CNR, Ist Nanosci, Ctr S3, Via G Campi 213-A, I-41125 Modena, Italy. [Linck, Martin] Corrected Electron Opt Syst GmbH, Englerstr 28, D-69126 Heidelberg, Germany. RP McMorran, BJ (reprint author), Univ Oregon, Dept Phys, Eugene, OR 97403 USA. EM mcmorran@uoregon.edu RI McMorran, Benjamin/G-9954-2016 OI McMorran, Benjamin/0000-0001-7207-1076 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0010466]; University of Maryland [70NANB10H193]; National Institute of Standards and Technology, Center for Nanoscale Science and Technology [70NANB10H193] FX This work at UO was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award no. DE-SC0010466. A. A. acknowledges support under the Cooperative Research Agreement between the University of Maryland and the National Institute of Standards and Technology, Center for Nanoscale Science and Technology, award no. 70NANB10H193, through the University of Maryland NR 80 TC 2 Z9 2 U1 4 U2 4 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 1364-503X EI 1471-2962 J9 PHILOS T R SOC A JI Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. PD FEB 28 PY 2017 VL 375 IS 2087 AR 20150434 DI 10.1098/rsta.2015.0434 PG 18 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EJ7IZ UT WOS:000393396500012 ER PT J AU Chen, W Thornley, L Coe, HG Tonneslan, SJ Vericella, JJ Zhu, C Duoss, EB Hunt, RM Wight, MJ Apelian, D Pascall, AJ Kuntz, JD Spadaccini, CM AF Chen, Wen Thornley, Luke Coe, Hannah G. Tonneslan, Samuel J. Vericella, John J. Zhu, Cheng Duoss, Eric B. Hunt, Ryan M. Wight, Michael J. Apelian, Diran Pascall, Andrew J. Kuntz, Joshua D. Spadaccini, Christopher M. TI Direct metal writing: Controlling the rheology through microstructure SO APPLIED PHYSICS LETTERS LA English DT Article ID SOLID FREEFORM FABRICATION; LEAD-FREE SOLDER; MECHANICAL-PROPERTIES; SEMISOLID STATE; FLOW BEHAVIOR; LASER; ALLOYS; DEPOSITION; MICROLATTICES; ARCHITECTURES AB Most metal additive manufacturing approaches are based on powder-bed melting techniques such as laser selective melting or electron beam melting, which often yield uncontrolled microstructures with defects (e.g., pores or microcracks) and residual stresses. Here, we introduce a proof-of-concept prototype of a 3D metal freeform fabrication process by direct writing of metallic alloys in the semisolid regime. This process is achieved through controlling the particular microstructure and the rheological behavior of semi-solid alloy slurries, which demonstrate a well suited viscosity and a shear thinning property to retain the shape upon printing. The ability to control the microstructure through this method yields a flexible manufacturing route to fabricating 3D metal parts with full density and complex geometries. Published by AIP Publishing. C1 [Chen, Wen; Coe, Hannah G.; Vericella, John J.; Zhu, Cheng; Duoss, Eric B.; Hunt, Ryan M.; Pascall, Andrew J.; Spadaccini, Christopher M.] Lawrence Livermore Natl Lab, Engn Directorate, 7000 East Ave, Livermore, CA 94550 USA. [Thornley, Luke; Tonneslan, Samuel J.; Kuntz, Joshua D.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, 7000 East Ave, Livermore, CA 94550 USA. [Wight, Michael J.; Apelian, Diran] Worcester Polytech Inst, Dept Mech Engn, Worcester, MA 01609 USA. RP Chen, W; Pascall, AJ; Spadaccini, CM (reprint author), Lawrence Livermore Natl Lab, Engn Directorate, 7000 East Ave, Livermore, CA 94550 USA.; Kuntz, JD (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, 7000 East Ave, Livermore, CA 94550 USA. EM chen91@llnl.gov; apascall@llnl.gov; kuntz2@llnl.gov; spadaccini2@llnl.gov FU Laboratory Directed Research and Development [14-SI-004]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was financially supported by Laboratory Directed Research and Development 14-SI-004. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. We are very grateful for the experimental assistance from Scott E. Fisher, Tianyi Kou, and Dr. Sungwoo Sohn. LLNL-JRNL-716017. NR 50 TC 0 Z9 0 U1 3 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 27 PY 2017 VL 110 IS 9 AR 094104 DI 10.1063/1.4977555 PG 5 WC Physics, Applied SC Physics GA EQ2AV UT WOS:000397871600071 ER PT J AU Harrell, Z Enriquez, E Chen, AP Dowden, P Mace, B Lu, XJ Jia, QX Chen, CL AF Harrell, Zach Enriquez, Erik Chen, Aiping Dowden, Paul Mace, Brennan Lu, Xujie Jia, Quanxi Chen, Chonglin TI Oxygen content tailored magnetic and electronic properties in cobaltite double perovskite thin films SO APPLIED PHYSICS LETTERS LA English DT Article ID PRBACO2O5+DELTA; TRANSITIONS; DIFFUSION; TRANSPORT; MGO AB Oxygen content in transition metal oxides is one of the most important parameters to control for the desired physical properties. Recently, we have systematically studied the oxygen content and property relationship of the double perovskite PrBaCo2O5.5+delta (PBCO) thin films deposited on the LaAlO3 substrates. The oxygen content in the films was varied by in-situ annealing in a nitrogen, oxygen, or ozone environment. Associated with the oxygen content, the out-of-plane lattice parameter progressively decreases with increasing oxygen content in the films. The saturated magnetization shows a drastic increase and resistivity is significantly reduced in the ozone annealed samples, indicating the strong coupling between physical properties and oxygen content. These results demonstrate that the magnetic properties of PBCO films are highly dependent on the oxygen contents, or the film with higher oxygen uptake has the largest magnetization. Published by AIP Publishing. C1 [Harrell, Zach; Enriquez, Erik; Chen, Aiping; Dowden, Paul; Lu, Xujie; Jia, Quanxi] CINT, Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Harrell, Zach; Mace, Brennan; Chen, Chonglin] Univ Texas San Antonio, Dept Phys & Astron, San Antonio, TX 78249 USA. [Jia, Quanxi] SUNY Buffalo, Dept Mat Design & Innovat, Buffalo, NY 14260 USA. RP Jia, QX (reprint author), CINT, Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM qxjia@buffalo.edu; cl.chen@utsa.edu OI Chen, Aiping/0000-0003-2639-2797; LU, XUJIE/0000-0001-8402-7160 FU NNSA's Laboratory Directed Research and Development Program; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX The work at the Los Alamos National Laboratory was supported by the NNSA's Laboratory Directed Research and Development Program and was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. The Los Alamos National Laboratory, an affirmative action equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC52-06NA25396. NR 33 TC 0 Z9 0 U1 2 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 27 PY 2017 VL 110 IS 9 AR 093102 DI 10.1063/1.4977026 PG 5 WC Physics, Applied SC Physics GA EQ2AV UT WOS:000397871600045 ER PT J AU Ji, XY Poilvert, N Liu, WJ Xiong, YH Cheng, HY Badding, JV Dabo, I Gopalan, V AF Ji, Xiaoyu Poilvert, Nicolas Liu, Wenjun Xiong, Yihuang Cheng, Hiu Yan Badding, John V. Dabo, Ismaila Gopalan, Venkatraman TI A silicon microwire under a three-dimensional anisotropic tensile stress SO APPLIED PHYSICS LETTERS LA English DT Article ID SINGLE-CRYSTAL SILICON; STRAINED-SILICON; OPTICAL-FIBERS; SI AB Three-dimensional tensile stress, or triaxial tensile stress, is difficult to achieve in a material. We present the investigation of an unusual three-dimensional anisotropic tensile stress field and its influence on the electronic properties of a single crystal silicon microwire. The microwire was created by laser heating an amorphous silicon wire deposited in a 1.7 mu m silica glass capillary by high pressure chemical vapor deposition. Tensile strain arises due to the thermal expansion mismatch between silicon and silica. Synchrotron X-ray micro-beam Laue diffraction (mu-Laue) microscopy reveals that the three principal strain components are +0.47% (corresponding to a tensile stress of +0.7GPa) along the fiber axis and nearly isotropic +0.02% (corresponding to a tensile stress of +0.3GPa) in the cross-sectional plane. This effect was accompanied with a reduction of 30meV in the band gap energy of silicon, as predicted by the density-functional theory calculations and in close agreement with energy-dependent photoconductivity measurements. While silicon has been explored under many stress states, this study explores a stress state where all three principal stress components are tensile. Given the technological importance of silicon, the influence of such an unusual stress state on its electronic properties is of fundamental interest. Published by AIP Publishing. C1 [Ji, Xiaoyu; Poilvert, Nicolas; Xiong, Yihuang; Badding, John V.; Dabo, Ismaila; Gopalan, Venkatraman] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. [Ji, Xiaoyu; Poilvert, Nicolas; Xiong, Yihuang; Cheng, Hiu Yan; Badding, John V.; Dabo, Ismaila; Gopalan, Venkatraman] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA. [Liu, Wenjun] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Cheng, Hiu Yan; Badding, John V.] Penn State Univ, Dept Chem, University Pk, PA 16802 USA. [Badding, John V.] Penn State Univ, Dept Phys, 104 Davey Lab, University Pk, PA 16802 USA. RP Gopalan, V (reprint author), Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA.; Gopalan, V (reprint author), Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA. EM vxg8@psu.edu FU Penn State Materials Research Science and Engineering Center for Nanoscale Science [DMR 1420620, DMR 1107894]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX We acknowledge primary financial support from the Penn State Materials Research Science and Engineering Center for Nanoscale Science, Grant No. DMR 1420620, and partial support from Grant No. DMR 1107894. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. X. Ji and V. Gopalan would like to thank beamline 34-ID-E at the Advanced Photon Source for providing the facilities for diffraction experiments. NR 29 TC 0 Z9 0 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 27 PY 2017 VL 110 IS 9 AR 091911 DI 10.1063/1.4977852 PG 4 WC Physics, Applied SC Physics GA EQ2AV UT WOS:000397871600023 ER PT J AU Panuganti, H Piot, P AF Panuganti, H. Piot, P. TI Observation of two-photon photoemission from cesium telluride photocathodes excited by a near-infrared laser SO APPLIED PHYSICS LETTERS LA English DT Article ID PULSES; METALS AB We explore the nonlinear photoemission in cesium telluride (Cs2Te) photocathodes where an ultrashort (similar to 100 fs full width at half max) 800-nm infrared laser is used as the drive-laser in lieu of the typical similar to 266-nm ultraviolet laser. An important figure of merit for photocathodes, the quantum efficiency, we define here for nonlinear photoemission processes in order to compare with linear photoemission. The charge against drive-laser (infrared) energy is studied for different laser energy and intensity values and cross-compared with previously performed similar studies on copper [P. Musumeci et al., Phys. Rev. Lett. 104, 084801 (2010)], a metallic photocathode. We particularly observe two-photon photoemission in Cs2Te using the infrared laser in contrast to the anticipated three-photon process as observed for metallic photocathodes. Published by AIP Publishing. C1 [Panuganti, H.; Piot, P.] Northern Illinois Univ, Northern Illinois Ctr Accelerator & Detector Dev, De Kalb, IL 60115 USA. [Panuganti, H.; Piot, P.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Piot, P.] Fermilab Natl Accelerator Lab, Accelerator Phys Ctr, POB 500, Batavia, IL 60510 USA. [Panuganti, H.] Cornell Univ, Cornell Lab Accelerator Based Sci & Educ CLASSE, Ithaca, NY 14853 USA. RP Panuganti, H (reprint author), Northern Illinois Univ, Northern Illinois Ctr Accelerator & Detector Dev, De Kalb, IL 60115 USA.; Panuganti, H (reprint author), Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.; Panuganti, H (reprint author), Cornell Univ, Cornell Lab Accelerator Based Sci & Educ CLASSE, Ithaca, NY 14853 USA. EM harsha.panuganti@cornell.edu OI Panuganti, Harsha/0000-0002-9325-8021 FU U.S. Department of Energy (DOE) [DE-FG02-08ER41532]; Northern Illinois University; U.S. DOE [DE-AC02-07CH11359] FX This work was supported by the U.S. Department of Energy (DOE) under Contract No. DE-FG02-08ER41532 with Northern Illinois University. Fermilab is operated by the Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the U.S. DOE. NR 19 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 27 PY 2017 VL 110 IS 9 AR 093505 DI 10.1063/1.4977884 PG 4 WC Physics, Applied SC Physics GA EQ2AV UT WOS:000397871600062 ER PT J AU Yang, M Cheng, XR Li, YY Ren, YF Liu, M Qi, ZM AF Yang, Mei Cheng, Xuerui Li, Yuanyuan Ren, Yufen Liu, Miao Qi, Zeming TI Anharmonicity of monolayer MoS2, MoSe2, and WSe2: A Raman study under high pressure and elevated temperature SO APPLIED PHYSICS LETTERS LA English DT Article ID TRANSITION-METAL DICHALCOGENIDES; THERMAL-CONDUCTIVITY; STRUCTURAL TRANSITION; MOLYBDENUM-DISULFIDE; LATTICE-DYNAMICS; ATOMIC LAYERS; PHONON SHIFTS; WS2; SPECTROSCOPY; PHOTOLUMINESCENCE AB In this paper, the thermodynamic parameters such as Gruneisen parameters and anharmonicity are investigated utilizing pressure-and temperature-dependent Raman spectroscopy of monolayer transition-metal dichalcogenides MX2 ( M = Mo, W; X = S, Se). The result indicates a good stability of these compounds in the pressure range of 0-9.0 GPa and the temperature range of 175-575 K. It is a general trend that Raman mode varies with temperature and pressure linearly for monolayer MX2, and the thermodynamic Gruneisen parameters can be determined from the temperature-and pressure-dependencies of Raman spectra. Based on these measurable parameters, anharmonic parameters are extracted for each active Raman mode. The result shows that the temperature dependencies of the phonon frequencies are well described by considering the contributions from thermal expansion and lattice anharmonicity. Published by AIP Publishing. C1 [Yang, Mei; Li, Yuanyuan; Qi, Zeming] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China. [Cheng, Xuerui; Ren, Yufen] Zhengzhou Univ Light Ind, Sch Phys & Elect Engn, Zhengzhou 450002, Herts, Peoples R China. [Liu, Miao] Lawrence Berkeley Natl Lab, Energy Technol Area, Berkeley, CA 94720 USA. RP Qi, ZM (reprint author), Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China. EM zmqi@ustc.edu.cn OI Liu, Miao/0000-0002-1843-9519; li, yuanyuan/0000-0003-4808-3696 FU National Natural Science Foundation of China [11404292, 11275203, 11275205]; Fund for Young Teachers in Henan Province [2014GGJS-085]; Technological Development Grant of Hefei Science Center of CAS [2014TDG-HSC002]; National Key Scientific Instrument and Equipment Development Project [2011YQ130018] FX We gratefully acknowledge the financial support of National Natural Science Foundation of China (Nos. 11404292, 11275203 and 11275205), Fund for Young Teachers in Henan Province (No. 2014GGJS-085), Technological Development Grant of Hefei Science Center of CAS (2014TDG-HSC002), and the National Key Scientific Instrument and Equipment Development Project (2011YQ130018). NR 44 TC 0 Z9 0 U1 3 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 27 PY 2017 VL 110 IS 9 AR 093108 DI 10.1063/1.4977877 PG 5 WC Physics, Applied SC Physics GA EQ2AV UT WOS:000397871600051 ER PT J AU Zhuo, ZQ Olalde-Velasco, P Chin, T Battaglia, V Harris, SJ Pan, F Yang, WL AF Zhuo, Zengqing Olalde-Velasco, Paul Chin, Timothy Battaglia, Vincent Harris, Stephen J. Pan, Feng Yang, Wanli TI Effect of excess lithium in LiMn2O4 and Li1.15Mn1.85O4 electrodes revealed by quantitative analysis of soft X-ray absorption spectroscopy SO APPLIED PHYSICS LETTERS LA English DT Article ID ION BATTERIES; LINI0.5MN1.5O4 ELECTRODES; SPINEL ELECTRODES; MANGANESE OXIDES; LI-BATTERIES; CATHODE; CELLS; DISSOLUTION; LITHIATION; EVOLUTION AB We performed a comparative study of the soft x-ray absorption spectroscopy of the LiMn2O4 and Li1.15Mn1.85O4 electrode materials with a quantitative analysis of Mn oxidation states. The revealed redox evolution of Mn upon electrochemical cycling clarifies the effect of excess Li in the materials, which naturally explains the different electrochemical performance. The spectral analysis perfectly agrees with different initial cycling capacities of the two materials. The results show unambiguously that Mn3+ starts to dominate the electrode surface after only one cycle. More importantly, the data show that, while LiMn2O4 electrodes follow the nominal Mn redox evolution, the formation of Mn3+ on the electrode surface is largely retarded for Li1.15Mn1.85O4 during most of the electrochemical processes. Such a different surface Mn redox behavior leads to differences in the detrimental effects of Mn2+ formation on the surface, which is observed directly after only two cycles. Our results provide strong evidence that a key effect of the (bulk) excess Li doping is actually due to processes on the electrode surfaces. Published by AIP Publishing. C1 [Zhuo, Zengqing; Pan, Feng] Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China. [Zhuo, Zengqing; Olalde-Velasco, Paul; Harris, Stephen J.; Yang, Wanli] Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Chin, Timothy; Battaglia, Vincent] Lawrence Berkeley Natl Lab, Environm Energy Technol Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Olalde-Velasco, Paul] Benemerita Univ Autonoma Puebla, Inst Fis, Apdo Postal J-48, Puebla 72570, Puebla, Mexico. RP Pan, F (reprint author), Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China. EM panfeng@pkusz.edu.cn; wlyang@lbl.gov OI Yang, Wanli/0000-0003-0666-8063 FU National Materials Genome Project [2016YFB0700600]; Guangdong Innovation Team Project [2013N080]; Shenzhen Science and Technology Research Grant (peacock plan) [KYPT20141016105435850]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; Assistant Secretary for Energy Efficiency, Vehicle Technologies Office of the U.S. Department of Energy (U.S. DOE) under the Advanced Battery Materials Research (BMR) FX This work was supported by the National Materials Genome Project (No. 2016YFB0700600), Guangdong Innovation Team Project (No. 2013N080), and Shenzhen Science and Technology Research Grant (peacock plan KYPT20141016105435850). The Advanced Light Source was supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. S.J.H. acknowledges support from the Assistant Secretary for Energy Efficiency, Vehicle Technologies Office of the U.S. Department of Energy (U.S. DOE) under the Advanced Battery Materials Research (BMR). NR 33 TC 0 Z9 0 U1 2 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 27 PY 2017 VL 110 IS 9 AR 093902 DI 10.1063/1.4977502 PG 5 WC Physics, Applied SC Physics GA EQ2AV UT WOS:000397871600066 ER PT J AU Zumkehr, A Hilton, TW Whelan, M Smith, S Campbell, JE AF Zumkehr, Andrew Hilton, Timothy W. Whelan, Mary Smith, Steve Campbell, J. Elliott TI Gridded anthropogenic emissions inventory and atmospheric transport of carbonyl sulfide in the US SO JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES LA English DT Article ID CYCLE FEEDBACKS; MODEL; SINKS; CO2; DEPOSITION; EXCHANGE; FLUXES; FIELD; OCS; CS2 AB Carbonyl sulfide (COS or OCS), the most abundant sulfur-containing gas in the troposphere, has recently emerged as a potentially important atmospheric tracer for the carbon cycle. Atmospheric inverse modeling studies may be able to use existing tower, airborne, and satellite observations of COS to infer information about photosynthesis. However, such analysis relies on gridded anthropogenic COS source estimates that are largely based on industry activity data from over three decades ago. Here we use updated emission factor data and industry activity data to develop a gridded inventory with a 0.1 degrees resolution for the U.S. domain. The inventory includes the primary anthropogenic COS sources including direct emissions from the coal and aluminum industries as well as indirect sources from industrial carbon disulfide emissions. Compared to the previously published inventory, we found that the total anthropogenic source (direct and indirect) is 47% smaller. Using this new gridded inventory to drive the Sulfur Transport and Deposition Model/Weather Research and Forecasting atmospheric transport model, we found that the anthropogenic contribution to COS variation in the troposphere is small relative to the biosphere influence, which is encouraging for carbon cycle applications in this region. Additional anthropogenic sectors with highly uncertain emission factors require further field measurements. C1 [Zumkehr, Andrew; Hilton, Timothy W.; Whelan, Mary; Campbell, J. Elliott] Univ Calif, Nevada Res Inst, Merced, CA USA. [Smith, Steve] PNNL, Joint Global Change Res Inst, College Pk, MD USA. RP Campbell, JE (reprint author), Univ Calif, Nevada Res Inst, Merced, CA USA. EM ecampbell3@ucmerced.edu FU U.S. Department of Energy, Office of Science, and Office of Terrestrial Ecosystem Sciences FX This work was supported by the U.S. Department of Energy, Office of Science, and Office of Terrestrial Ecosystem Sciences. Monthly coal consumption data were provided by K. Gurney. Requests for data used in this paper can be directed to Elliott Campbell (ecampbell3@ucmerced.edu) and are also available at https://eng.ucmerced.edu/campbell/. NR 40 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-897X EI 2169-8996 J9 J GEOPHYS RES-ATMOS JI J. Geophys. Res.-Atmos. PD FEB 27 PY 2017 VL 122 IS 4 BP 2169 EP 2178 DI 10.1002/2016JD025550 PG 10 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EN6NR UT WOS:000396121200007 ER PT J AU Zhang, ZB Dong, XQ Xi, BK Song, H Ma, PL Ghan, SJ Platnick, S Minnis, P AF Zhang, Zhibo Dong, Xiquan Xi, Baike Song, Hua Ma, Po-Lun Ghan, Steven J. Platnick, Steven Minnis, Patrick TI Intercomparisons of marine boundary layer cloud properties from the ARM CAP-MBL campaign and two MODIS cloud products SO JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES LA English DT Article ID LIQUID WATER PATH; PART I; INSTRUMENT SIMULATORS; STRATIFORM CLOUDS; MOBILE FACILITY; AZORES; RETRIEVALS; SATELLITE; FRACTION; IMPACT AB From April 2009 to December 2010, the Department of Energy Atmospheric Radiation Measurement (ARM) program carried out an observational field campaign on Graciosa Island, targeting the marine boundary layer (MBL) clouds over the Azores region. In this paper, we present an intercomparison of the MBL cloud properties, namely, cloud liquid water path (LWP), cloud optical thickness (COT), and cloud-droplet effective radius (CER), among retrievals from the ARM mobile facility and two Moderate Resolution Imaging Spectroradiometer (MODIS) cloud products (Goddard Space Flight Center (GSFC)-MODIS and Clouds and Earth's Radiant Energy System-MODIS). A total of 63 daytime single-layer MBL cloud cases are selected for intercomparison. Comparison of collocated retrievals indicates that the two MODIS cloud products agree well on both COT and CER retrievals, with the correlation coefficient R>0.95, despite their significant difference in spatial sampling. In both MODIS products, the CER retrievals based on the 2.1 mu m band (CER2.1) are significantly larger than those based on the 3.7 mu m band (CER3.7). The GSFC-MODIS cloud product is collocated and compared with ground-based ARM observations at several temporal-spatial scales. In general, the correlation increases with more precise collocation. For the 63 selected MBL cloud cases, the GSFC-MODIS LWP and COT retrievals agree reasonably well with the ground-based observations with no apparent bias and correlation coefficient R around 0.85 and 0.70, respectively. However, GSFC-MODIS CER3.7 and CER2.1 retrievals have a lower correlation (R similar to 0.5) with the ground-based retrievals. For the 63 selected cases, they are on average larger than ground observations by about 1.5 mu m and 3.0 mu m, respectively. Taking into account that the MODIS CER retrievals are only sensitive to cloud top reduces the bias only by 0.5 mu m. C1 [Zhang, Zhibo] UMBC, Dept Phys, Baltimore, MD 21250 USA. [Zhang, Zhibo; Song, Hua] UMBC, Joint Ctr Joint Ctr Earth Syst Technol, Baltimore, MD 21250 USA. [Dong, Xiquan] Univ Arizona, Dept Hydrol & Atmospher Sci, Tucson, AZ USA. [Xi, Baike] Univ North Dakota, Dept Atmospher Sci, Grand Forks, ND USA. [Ma, Po-Lun; Ghan, Steven J.] Pacific Northwest Natl Lab, Richland, WA USA. [Platnick, Steven] NASA, Goddard Space Flight Ctr, Greenbelt, MD USA. [Minnis, Patrick] NASA, Langley Res Ctr, Hampton, VA 23665 USA. RP Zhang, ZB (reprint author), UMBC, Dept Phys, Baltimore, MD 21250 USA.; Zhang, ZB (reprint author), UMBC, Joint Ctr Joint Ctr Earth Syst Technol, Baltimore, MD 21250 USA. EM zzbatmos@umbc.edu RI Ghan, Steven/H-4301-2011; OI Ghan, Steven/0000-0001-8355-8699; Ma, Po-Lun/0000-0003-3109-5316; Xi, Baike/0000-0001-6126-2010 FU Department of Energy (DOE) Regional & Global Climate Modeling Program [DE-SC0014641]; U.S. National Science Foundation through the MRI program [CNS-0821258, CNS-1228778]; U.S. National Science Foundation through the SCREMS program [DMS-0821311] FX This research is supported by Department of Energy (DOE) Regional & Global Climate Modeling Program (grant DE-SC0014641) managed by Renu Joseph. The computations in this study were performed at the UMBC High Performance Computing Facility (HPCF). The facility is supported by the U.S. National Science Foundation through the MRI program (grants CNS-0821258 and CNS-1228778) and the SCREMS program (grant DMS-0821311), with additional substantial support from UMBC. The ground-based retrievals and measurements from the DOE CAP-MBL campaign are available from DOE ARM data server http://www.archive.arm.gov/armlogin/login.jsp. The MODISdata are obtained from NASA's Level 1 and Atmosphere Archive and Distribution System (LAADS http://ladsweb.nascom.nasa.gov/). NR 36 TC 0 Z9 0 U1 3 U2 3 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-897X EI 2169-8996 J9 J GEOPHYS RES-ATMOS JI J. Geophys. Res.-Atmos. PD FEB 27 PY 2017 VL 122 IS 4 BP 2351 EP 2365 DI 10.1002/2016JD025763 PG 15 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EN6NR UT WOS:000396121200019 ER PT J AU Painemal, D Chiu, JYC Minnis, P Yost, C Zhou, XL Cadeddu, M Eloranta, E Lewis, ER Ferrare, R Kollias, P AF Painemal, David Chiu, J. -Y. Christine Minnis, Patrick Yost, Christopher Zhou, Xiaoli Cadeddu, Maria Eloranta, Edwin Lewis, Ernie R. Ferrare, Richard Kollias, Pavlos TI Aerosol and cloud microphysics covariability in the northeast Pacific boundary layer estimated with ship-based and satellite remote sensing observations SO JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES LA English DT Article ID LIQUID WATER PATH; VOCALS-REX; PERFORMANCE-CHARACTERISTICS; STRATOCUMULUS CLOUDS; MARINE STRATOCUMULUS; NUMBER CONCENTRATION; HIGH-SENSITIVITY; LEAST-SQUARES; VARIABILITY; RETRIEVALS AB Ship measurements collected over the northeast Pacific along transects between the port of Los Angeles (33.7 degrees N, 118.2 degrees W) and Honolulu (21.3 degrees N, 157.8 degrees W) during May to August 2013 were utilized to investigate the covariability between marine low cloud microphysical and aerosol properties. Ship-based retrievals of cloud optical depth (tau) from a Sun photometer and liquid water path (LWP) from a microwave radiometer were combined to derive cloud droplet number concentration N-d and compute a cloud-aerosol interaction (ACI) metric defined as ACI(CCN) = partial derivative ln(N-d)/partial derivative ln(CCN), with CCN denoting the cloud condensation nuclei concentration measured at 0.4% (CCN0.4) and 0.3% (CCN0.3) supersaturation. Analysis of CCN0.4, accumulation mode aerosol concentration (N-a), and extinction coefficient (sigma(ext)) indicates that N-a and sigma(ext) can be used as CCN0.4 proxies for estimating ACI. ACI(CCN) derived from 10 min averaged N-d and CCN0.4 and CCN0.3, and CCN0.4 regressions using N-a and sigma(ext), produce high ACI(CCN): near 1.0, that is, a fractional change in aerosols is associated with an equivalent fractional change in N-d. ACI(CCN) computed in deep boundary layers was small (ACI(CCN) = 0.60), indicating that surface aerosol measurements inadequately represent the aerosol variability below clouds. Satellite cloud retrievals from MODerate-resolution Imaging Spectroradiometer and GOES-15 data were compared against ship-based retrievals and further analyzed to compute a satellite-based ACI(CCN). Satellite data correlated well with their ship-based counterparts with linear correlation coefficients equal to or greater than 0.78. Combined satellite N-d and ship-based CCN0.4 and N-a yielded a maximum ACI(CCN) = 0.88-0.92, a value slightly less than the ship-based ACI(CCN), but still consistent with aircraft-based studies in the eastern Pacific. C1 [Painemal, David; Yost, Christopher] Sci Syst & Applicat Inc, Hampton, VA 23666 USA. [Painemal, David; Minnis, Patrick; Ferrare, Richard] NASA, Langley Res Ctr, Hampton, VA 23665 USA. [Chiu, J. -Y. Christine] Univ Reading, Dept Meteorol, Reading, Berks, England. [Zhou, Xiaoli] McGill Univ, Dept Atmospher & Ocean Sci, Montreal, PQ, Canada. [Cadeddu, Maria] Argonne Natl Lab, Div Environm Sci, Lemont, IL USA. [Eloranta, Edwin] Univ Wisconsin Madison, Space Sci & Engn Ctr, Madison, WI USA. [Lewis, Ernie R.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Kollias, Pavlos] SUNY Stony Brook, Sch Marine & Atmospher Sci, Stony Brook, NY 11794 USA. RP Painemal, D (reprint author), Sci Syst & Applicat Inc, Hampton, VA 23666 USA.; Painemal, D (reprint author), NASA, Langley Res Ctr, Hampton, VA 23665 USA. EM david.painemal@nasa.gov FU U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (OBER): DOE-BER Atmospheric Science Research Program (ASR) [DE-FOA-0000885, DE-SC0011666, DE-AC02-06CH11357, DE-SC00112704]; NASA CERES program FX This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (OBER): DOE-BER Atmospheric Science Research Program (ASR) grants DE-FOA-0000885 (D. Painemal, P. Minnis, and C. Yost) and DE-SC0011666 (J.C. Chiu), Atmospheric Radiation Measurement Infrastructure Basic Energy Sciences, under contract DE-AC02-06CH11357 (M. Cadeddu), and DOE-BER under contract DE-SC00112704 (E.R. Lewis). C. Yost was also supported by the NASA CERES program. The MAGIC data set was downloaded from the ARM archive available at http://www.archive.arm.gov/. MODIS and GOES-15 retrievals are available at http://www-pm.larc.nasa.gov or upon request. We thank Horizon Lines and the Captain and crew of the Horizon Spirit for their support and hospitality during MAGIC. The constructive comments and suggestions provided by three anonymous reviewers are greatly appreciated. NR 52 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-897X EI 2169-8996 J9 J GEOPHYS RES-ATMOS JI J. Geophys. Res.-Atmos. PD FEB 27 PY 2017 VL 122 IS 4 BP 2403 EP 2418 DI 10.1002/2016JD025771 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EN6NR UT WOS:000396121200022 ER PT J AU Gao, N Yang, L Gao, F Kurtz, RJ West, D Zhang, S AF Gao, N. Yang, L. Gao, F. Kurtz, R. J. West, D. Zhang, S. TI Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method SO JOURNAL OF PHYSICS-CONDENSED MATTER LA English DT Article DE accelerated molecular dynamics; free energy surface; helium-vacancy cluster; Ostwald ripening mechanism; diffusion and growth ID HELIUM-VACANCY CLUSTERS; INFREQUENT EVENTS; BUBBLE FORMATION; IRON; IRRADIATION; MIGRATION; METALS; FE AB A self-adaptive accelerated molecular dynamics method is developed to model infrequent atomic-scale events, especially those events that occur on a rugged free-energy surface. Key in the new development is the use of the total displacement of the system at a given temperature to construct a boost-potential, which is slowly increased to accelerate the dynamics. The temperature is slowly increased to accelerate the dynamics. By allowing the system to evolve from one steady-state configuration to another by overcoming the transition state, this self-evolving approach makes it possible to explore the coupled motion of species that migrate on vastly different time scales. The migrations of single vacancy (V) and small He-V clusters, and the growth of nano-sized He-V clusters in Fe for times in the order of seconds are studied by this new method. An interstitial-assisted mechanism is first explored for the migration of a helium-rich He-V cluster, while a new two-component Ostwald ripening mechanism is suggested for He-V cluster growth. C1 [Gao, N.] Chinese Acad Sci, Inst Modern Phys, Lanzhou 73000, Peoples R China. [Gao, N.; Kurtz, R. J.] Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. [Yang, L.] Univ Elect Sci & Technol Peoples Republ China, Sch Phys Elect, Chengdu 610054, Peoples R China. [Gao, F.] Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. [West, D.; Zhang, S.] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA. RP Gao, N (reprint author), Chinese Acad Sci, Inst Modern Phys, Lanzhou 73000, Peoples R China.; Gao, N (reprint author), Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. EM ning.gao@impcas.a.cn; gaofeium@umich.edu FU US Department of Energy, Office of Fusion Energy Sciences [DE-AC0676RLO 1830]; National Natural Science Foundation of China [11375242, 11675230, 91426301] FX This research was supported by the US Department of Energy, Office of Fusion Energy Sciences, under Contract DE-AC0676RLO 1830, and National Natural Science Foundation of China (Project Nos 11375242, 11675230 and 91426301). NG and FG thank Dr Danny Perez (LANL) for insightful discussion for the development of this new method and assistance with the error analysis of accelerated rate. NR 31 TC 0 Z9 0 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-8984 EI 1361-648X J9 J PHYS-CONDENS MAT JI J. Phys.-Condes. Matter PD FEB 27 PY 2017 VL 29 IS 14 AR 145201 DI 10.1088/1361-648X/aa574b PG 8 WC Physics, Condensed Matter SC Physics GA EN3VV UT WOS:000395936900001 PM 28059774 ER PT J AU Cai, Y Wan, L Guo, ZH Sun, CY Yang, DJ Zhang, QD Li, YL AF Cai, Y. Wan, L. Guo, Z. H. Sun, C. Y. Yang, D. J. Zhang, Q. D. Li, Y. L. TI Hot deformation characteristics of AZ80 magnesium alloy: Work hardening effect and processing parameter sensitivities SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Magnesium alloy; Work hardening; Strain rate sensitivity; Temperature sensitivity ID STRAIN-RATE SENSITIVITY; DISCONTINUOUS DYNAMIC RECRYSTALLIZATION; AL-ZN ALLOY; MECHANICAL-PROPERTIES; TENSILE FLOW; MICROSTRUCTURAL EVOLUTION; ISOTHERMAL COMPRESSION; PLASTIC-DEFORMATION; CONSTITUTIVE MODEL; SOFTENING BEHAVIOR AB Isothermal compression experiment of AZ80 magnesium alloy was conducted by Gleeble thermo-mechanical simulator in order to quantitatively investigate the work hardening (WH), strain rate sensitivity (SRS) and temperature sensitivity (TS) during hot processing of magnesium alloys. The WH, SRS and TS were described by Zener-Hollomon parameter (Z) coupling of deformation parameters. The relationships between WH rate and true strain as well as true stress were derived from Kocks-Mecking dislocation model and validated by our measurement data. The slope defined through the linear relationship of WH rate and true stress was only related to the annihilation coefficient Omega. Obvious WH behavior could be exhibited at a higher Z condition. Furthermore, we have identified the correlation between the microstructural evolution including 1 beta-Mg17Al12 precipitation and the SRS and TS variations. Intensive dynamic recrystallization and homogeneous distribution of beta-Mg(17)AI(12) precipitates resulted in greater SRS coefficient at higher temperature. The deformation heat effect and beta-Mg17Al12 precipitate content can be regarded as the major factors determining the TS behavior. At low Z condition, the SRS becomes stronger, in contrast to the variation of TS. The optimum hot processing window was validated based on the established SRS and TS values distribution maps for AZ80 magnesium alloy. C1 [Cai, Y.; Sun, C. Y.; Zhang, Q. D.] Univ Sci & Technol Beijing, Sch Mech Engn, Beijing 100083, Peoples R China. [Wan, L.; Yang, D. J.] Capital Aerosp Machinery Co, Beijing 100076, Peoples R China. [Guo, Z. H.] Imperial Coll, Dept Mat, London SW7 2AZ, England. [Li, Y. L.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. RP Sun, CY; Zhang, QD (reprint author), Univ Sci & Technol Beijing, Sch Mech Engn, Beijing 100083, Peoples R China. EM suncy@ustb.edu.cn; Zhang_qd@me.ustb.edu.cn FU National Science and Technology Major Projects entitled 'High-end CNC Machine Tools and Basic Manufacturing Equipment' [2014ZX04014-51]; National Natural Science Foundation of China [51575039]; NSAF [U1330121]; Open Research Fund of Key Laboratory of High Performance Complex Manufacturing, Central South University [Kfld2015-01] FX The work was financially supported by the National Science and Technology Major Projects entitled 'High-end CNC Machine Tools and Basic Manufacturing Equipment' (No. 2014ZX04014-51), and the National Natural Science Foundation of China (No. 51575039) and NSAF (No. U1330121) and Open Research Fund of Key Laboratory of High Performance Complex Manufacturing, Central South University (No. Kfld2015-01). NR 63 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD FEB 27 PY 2017 VL 687 BP 113 EP 122 DI 10.1016/j.msea.2017.01.057 PG 10 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EN2KU UT WOS:000395839800015 ER PT J AU Hennessey, C Castelluccio, GM McDowell, DL AF Hennessey, Conor Castelluccio, Gustavo M. McDowell, David L. TI Sensitivity of polycrystal plasticity to slip system kinematic hardening laws for Al 7075-T6 SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Aluminum; Crystal plasticity; Cyclic loading ID CRYSTAL PLASTICITY; ALUMINUM-ALLOY; RATCHETTING BEHAVIOR; FATIGUE; STRESS; DEFORMATION; TI-6AL-4V; METALS; STATE AB The prediction of formation and early growth of microstructurally small fatigue cracks requires use of constitutive models that accurately estimate local states of stress, strain, and cyclic plastic strain. However, few research efforts have attempted to systematically consider the sensitivity of overall cyclic stress , strain hysteresis and higher order mean stress relaxation and plastic strain ratcheting responses introduced by the slip system back-stress formulation in crystal plasticity, even for face centered cubic (FCC) crystal systems. This paper explores the performance of two slip system level kinematic hardening models using a finite element crystal plasticity implementation as a User Material Subroutine (UMAT) within ABAQUS (Abaqus unified FEA, 2016) [1], with fully implicit numerical integration. The two kinematic hardening formulations aim to reproduce the cyclic deformation of polycrystalline Al 7075-T6 in terms of both macroscopic cyclic stress-strain hysteresis loop shape, as well as ratcheting and mean stress relaxation under strain-or stress-controlled loading with mean strain or stress, respectively. The first formulation is an Armstrong-Frederick type hardening-dynamic recovery law for evolution of the back stress [2]. This approach is capable of reproducing observed deformation under completely reversed uniaxial loading conditions, but overpredicts the rate of cyclic ratcheting and associated mean stress relaxation. The second formulation corresponds to a multiple back stress Ohno-Wang type hardening law [3] with nonlinear dynamic recovery. The adoption of this back stress evolution law greatly improves the capability to model experimental results for polycrystalline specimens subjected to cycling with mean stress or strain. The relation of such nonlinear dynamic recovery effects are related to slip system interactions with dislocation substructures. C1 [Hennessey, Conor; McDowell, David L.] Georgia Inst Technol, Woodruff Sch Mech Engn, Atlanta, GA 30332 USA. [Castelluccio, Gustavo M.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [McDowell, David L.] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA. RP McDowell, DL (reprint author), Georgia Inst Technol, Woodruff Sch Mech Engn, Atlanta, GA 30332 USA. EM david.mcdowell@me.gatech.edu FU Integrated System Solutions, Inc [P0100621, P0100683] FX The authors are grateful for the support provided by Integrated System Solutions, Inc (P0100621 and P0100683) (Technical Monitor: Nam Phan, NAVAIR). NR 35 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD FEB 27 PY 2017 VL 687 BP 241 EP 248 DI 10.1016/j.msea.2017.01.070 PG 8 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EN2KU UT WOS:000395839800029 ER PT J AU Yang, H Yu, D Chen, Y Mu, J Wang, YD An, K AF Yang, H. Yu, D. Chen, Y. Mu, J. Wang, Y. D. An, K. TI 'In-situ TOF neutron diffraction studies of cyclic softening in superelasticity of a NiFeGaCo shape memory alloy (vol 680, pg 324,2016 ) SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Correction C1 [Yang, H.; Mu, J.; Wang, Y. D.] Northeastern Univ, Key Lab Anisotropy & Texture Mat, Shenyang 110819, Peoples R China. [Yang, H.; Yu, D.; Chen, Y.; An, K.] Oak Ridge Natl Lab, Chem Engn Mat Div, Oak Ridge, TN 37831 USA. [Yang, H.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Yu, D.] Tianjin Univ, Sch Chem Engn & Technol, Tianjin 300072, Peoples R China. [Wang, Y. D.] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. RP Wang, YD (reprint author), Northeastern Univ, Key Lab Anisotropy & Texture Mat, Shenyang 110819, Peoples R China.; An, K (reprint author), Oak Ridge Natl Lab, Chem Engn Mat Div, Oak Ridge, TN 37831 USA.; Wang, YD (reprint author), Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. EM ydwang@mail.neu.edu.cn; kean@ornl.gov FU National Science Foundation of China (NSFC) [51471032, 51527801]; National Basic Research Program of China (973 Program) [2012CB619405]; China Scholarship Council; University of Tennessee; Scientific User Facilities Division, Office of Basic Energy Sciences (BES), U.S. Department of Energy FX This work was supported by National Science Foundation of China (NSFC) (Grant Nos. 51471032 and 51527801), the National Basic Research Program of China (973 Program) under Contract No. 2012CB619405. H. Y. would like to thank the China Scholarship Council for the financial support during the visit to University of Tennessee, TN and SNS, ORNL. Neutron scattering experiment was carried out at Spallation Neutron Source (SNS) which is national user facilities sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences (BES), U.S. Department of Energy. NR 1 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD FEB 27 PY 2017 VL 687 BP 352 EP 352 DI 10.1016/j.msea.2017.01.036 PG 1 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EN2KU UT WOS:000395839800043 ER PT J AU Liu, S Tan, JM Gulec, A Crosby, LA Drake, TL Schweitzer, NM Delferro, M Marks, LD Marks, TJ Stair, PC AF Liu, Shengsi Tan, J. Miles Gulec, Ahmet Crosby, Lawrence A. Drake, Tasha L. Schweitzer, Neil M. Delferro, Massimiliano Marks, Laurence D. Marks, Tobin J. Stair, Peter C. TI Stabilizing Single-Atom and Small-Domain Platinum via Combining Organometallic Chemisorption and Atomic Layer Deposition SO ORGANOMETALLICS LA English DT Article ID WATER-GAS SHIFT; TRANSMISSION ELECTRON-MICROSCOPY; SITE HETEROGENEOUS CATALYSTS; ACIDIC SULFATED ALUMINA; SOLID-STATE NMR; CO OXIDATION; SINTER-RESISTANT; FTIR SPECTROSCOPY; SUPPORTED SINGLE; ACTIVE-SITES AB Oxide-supported single-atom Pt materials are prepared by combining surface organometallic chemisorption with atomic layer deposition (ALD). Here Pt is supported as a discrete monatomic "pincer" complex, stabilized by an atomic layer deposition (ALD) derived oxide overcoat, and then calcined at 400 degrees C under O-2. ALD-derived Al2O3, TiO2, and ZnO overlayers are effective in suppressing Pt sintering and significantly stabilizing single Pt atoms. Furthermore, this procedure decreases the overall Pt nuclearity (similar to 1 nm average particle diameter) versus bare Pt (similar to 3.8 nm average diameter), as assayed by aberration corrected HAADF-STEM. The TiO2 and ZnO overcoats are significantly more effective at stabilizing single-atom Pt species and decreasing the overall Pt nuclearity than Al2O3 overcoats. Vibrational spectroscopy of adsorbed CO also shows that oxidized Pt species commonly thought to be single Pt atoms are inactive for catalytic oxidation of adsorbed CO. CO chemisorption measurements show site blockage by the ALD overcoats. C1 [Liu, Shengsi; Tan, J. Miles; Drake, Tasha L.; Delferro, Massimiliano; Marks, Tobin J.; Stair, Peter C.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Liu, Shengsi; Tan, J. Miles; Gulec, Ahmet; Crosby, Lawrence A.; Drake, Tasha L.; Schweitzer, Neil M.; Delferro, Massimiliano; Marks, Laurence D.; Marks, Tobin J.; Stair, Peter C.] Northwestern Univ, Ctr Catalysis & Surface Sci, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Gulec, Ahmet; Crosby, Lawrence A.; Marks, Laurence D.] Northwestern Univ, Dept Mat Sci & Engn, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Schweitzer, Neil M.] Northwestern Univ, Dept Chem & Biol Engn, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Stair, Peter C.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. RP Marks, TJ; Stair, PC (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Marks, TJ; Stair, PC (reprint author), Northwestern Univ, Ctr Catalysis & Surface Sci, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Stair, PC (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM t-marks@northwestern.edu; pstair@northwestern.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DOE DE-FG02-03ER154757]; Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF) [NNCI-1542205]; MRSEC program (NSF) at the Materials Research Center [DMR-1121262]; International Institute for Nanotechnology (IIN); Keck Foundation; State of Illinois, through the IIN; National Science Foundation under NSF [CHE-9871268]; NSF [CHE-1048773, DMR-0521267]; Department of Energy [DE-FG02-03ER15457, DE-AC02-06CH11357] FX This research is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DOE DE-FG02-03ER154757. This work made use of the (EPIC, Keck-II) facilities of the NUANCE Center at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205), the MRSEC program (NSF DMR-1121262) at the Materials Research Center, the International Institute for Nanotechnology (IIN), the Keck Foundation, and the State of Illinois, through the IIN. This work also made use of instruments at the IMSERC center at Northwestern University which were supported by the National Science Foundation under NSF CHE-9871268 (1998) and NSF CHE-1048773 and NSF DMR-0521267 (2005). The CleanCat Core facility acknowledges funding from the Department of Energy (DE-FG02-03ER15457 and DE-AC02-06CH11357) used for the purchase of the Nicolet 6700 FT-IR, Harrick DRIFTS accessory, and Altamira AMI-200. NR 152 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0276-7333 EI 1520-6041 J9 ORGANOMETALLICS JI Organometallics PD FEB 27 PY 2017 VL 36 IS 4 BP 818 EP 828 DI 10.1021/acs.organomet.6b00869 PG 11 WC Chemistry, Inorganic & Nuclear; Chemistry, Organic SC Chemistry GA EM3PD UT WOS:000395226200007 ER PT J AU Tee, XY Ito, T Ushiyama, T Tomioka, Y Martin, I Panagopoulos, C AF Tee, X. Y. Ito, T. Ushiyama, T. Tomioka, Y. Martin, I. Panagopoulos, C. TI Two superconducting transitions in single-crystal La2-xBaxCuO4 SO PHYSICAL REVIEW B LA English DT Article ID T-C SUPERCONDUCTOR; CUPRATE SUPERCONDUCTORS; THIN-FILMS; FLUX-FLOW; STATE; LA2-XSRXCUO4; DIFFUSION AB We use spatially-resolved transport techniques to investigate the superconducting properties of single crystals La2-xBaxCuO4. We find a superconducting transition temperature T-cs associated with the ab-plane surface region which is considerably higher than the bulk T-c. The effect is pronounced in the region of charge carrier doping x with strong spin-charge stripe correlations, reaching T-cs = 36 K or 1.64T(c) C1 [Tee, X. Y.; Panagopoulos, C.] Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore. [Ito, T.; Ushiyama, T.; Tomioka, Y.] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058562, Japan. [Martin, I.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Panagopoulos, C.] Univ Crete, Dept Phys, GR-71003 Iraklion, Greece. [Panagopoulos, C.] FORTH, GR-71003 Iraklion, Greece. RP Martin, I (reprint author), Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. EM ivar@anl.gov; christos@ntu.edu.sg FU National Research Foundation, Singapore [NRF-CRP4-2008-04]; JSPS [22560018]; U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division; European Union (European Social Fund, ESF); Greek national funds through the Operational Programme Education and Lifelong Learning of the National Strategic Reference Framework (NSRF) FX This work was supported by the National Research Foundation, Singapore, through a Fellowship and Grant No. NRF-CRP4-2008-04. The work at AIST was supported by JSPS Grants-in-Aid for Scientific Research (Grant No. 22560018). The work at Argonne was supported by U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. The work in Greece was financed by the European Union (European Social Fund, ESF) and Greek national funds through the Operational Programme Education and Lifelong Learning of the National Strategic Reference Framework (NSRF) under Funding of proposals that have received a positive evaluation in the 3rd and 4th Call of ERC Grant Schemes. We thank A. P. Petrovic and A. Soumyanarayanan for helpful discussions and X. Xu for assistance with the experimental setup. NR 44 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 27 PY 2017 VL 95 IS 5 AR 054516 DI 10.1103/PhysRevB.95.054516 PG 13 WC Physics, Condensed Matter SC Physics GA EN4OJ UT WOS:000395986500005 ER PT J AU Ward, DE Carlsson, BG Dossing, T Moller, P Randrup, J Aberg, S AF Ward, D. E. Carlsson, B. G. Dossing, T. Moeller, P. Randrup, J. Aberg, S. TI Nuclear shape evolution based on microscopic level densities SO PHYSICAL REVIEW C LA English DT Article ID NEUTRON-INDUCED FISSION; MASS DISTRIBUTIONS; PRODUCT YIELDS; PU-239; MODEL; U-235 AB By combining microscopically calculated level densities with the Metropolis walk method, we develop a consistent framework for treating the energy and angular-momentum dependence of the nuclear shape evolution in the fission process. For each nucleus under consideration, the level density is calculated microscopically for each of more than five million shapes with a recently developed combinatorial method. The method employs the same single-particle levels as those used for the extraction of the pairing and shell contributions to the macroscopic-microscopic potential-energy surface. Containing no new parameters, the treatment is suitable for elucidating the energy dependence of the dynamics of warm nuclei on pairing and shell effects. It is illustrated for the fission fragment mass distribution for several uranium and plutonium isotopes of particular interest. C1 [Ward, D. E.; Carlsson, B. G.; Aberg, S.] Lund Univ, Math Phys, Box 118, S-22100 Lund, Sweden. [Dossing, T.] Niels Bohr Inst, DK-2100 Copenhagen O, Denmark. [Moeller, P.] Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA. [Randrup, J.] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. RP Ward, DE (reprint author), Lund Univ, Math Phys, Box 118, S-22100 Lund, Sweden. FU Swedish Natural Science Research Council; National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; Office of Nuclear Physics in the U.S. Department of Energy's Office of Science [DE-AC02-05CH11231] FX We are grateful to Nicolas Schunck, Anton Tonchev, and Ramona Vogt for discussions, helpful comments, and valuable suggestions. This work was supported by the Swedish Natural Science Research Council (B.G.C. and S. A.), by the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396 (P.M.), and by the Office of Nuclear Physics in the U.S. Department of Energy's Office of Science under Contract No. DE-AC02-05CH11231 (J.R.). NR 25 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 27 PY 2017 VL 95 IS 2 AR 024618 DI 10.1103/PhysRevC.95.024618 PG 12 WC Physics, Nuclear SC Physics GA EN4ZQ UT WOS:000396015800006 ER PT J AU El-Bennich, B Paracha, MA Roberts, CD Rojas, E AF El-Bennich, Bruno Paracha, M. Ali Roberts, Craig D. Rojas, Eduardo TI Couplings between the rho and D and D* mesons SO PHYSICAL REVIEW D LA English DT Article ID DYSON-SCHWINGER EQUATIONS; ELECTROMAGNETIC FORM-FACTORS; QCD SUM-RULES; HADRON PHYSICS; X(3872); CHARM; STATE; LIGHT; SCATTERING; EXCHANGE AB We compute couplings between the.-meson and D and D* mesons-Dd((*))rho D-(*)-that are relevant to phenomenological meson-exchange models used to analyze nucleon-D-meson scattering and explore the possibility of exotic charmed nuclei. Our framework is built from elements constrained by DysonSchwinger equation studies in QCD, and therefore expresses a simultaneous description of light-and heavy-quarks and the states they constitute. We find that all interactions, including the three independent D*rho D* couplings, differ markedly amongst themselves in strength and also in range, as measured by their evolution with rho-meson virtuality. As a consequence, it appears that one should be cautious in using a single coupling strength or parametrization for the study of interactions between D-(*) mesons and matter. C1 [El-Bennich, Bruno] Univ Cruzeiro Sul, Lab Fis Teor & Comp, BR-01506000 Sao Paulo, Brazil. [Paracha, M. Ali] Natl Univ Sci & Technol, Sch Nat Sci, Dept Phys, H12, Islamabad, Pakistan. [Roberts, Craig D.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Rojas, Eduardo] Univ Antioquia, Inst Fis, Calle 70,52-21,Apartado Aereo 1226, Medellin, Colombia. RP El-Bennich, B (reprint author), Univ Cruzeiro Sul, Lab Fis Teor & Comp, BR-01506000 Sao Paulo, Brazil. FU CNPq [301190/2014-3]; FAPESP [2013/16088-4]; U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC02-06CH11357]; Patrimonio Autonomo Fondo Nacional de Financiamiento para la Ciencia, la Tecnologia y la Innovacion, Francisco Jose de Caldas; Sostenibilidad-UDEA [20142015] FX We are grateful for valuable communications and discussions with M.A. Ivanov, F. Navarra, M. Nielsen and G. Krein. B. El-Bennich acknowledges support from CNPq fellowship no. 301190/2014-3. This work was also supported by FAPESP Grant No. 2013/16088-4 U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under Contract No. DE-AC02-06CH11357; Patrimonio Autonomo Fondo Nacional de Financiamiento para la Ciencia, la Tecnologia y la Innovacion, Francisco Jose de Caldas; and Sostenibilidad-UDEA 20142015. NR 87 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 27 PY 2017 VL 95 IS 3 AR 034037 DI 10.1103/PhysRevD.95.034037 PG 9 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EN5CX UT WOS:000396024300004 ER PT J AU Krishnan, P Liu, MH Itty, PA Liu, Z Rheinheimer, V Zhang, MH Monteiro, PJM Yu, LYE AF Krishnan, Padmaja Liu, Minghui Itty, Pierre A. Liu, Zhi Rheinheimer, Vanessa Zhang, Min-Hong Monteiro, Paulo J. M. Yu, Liya E. TI Characterization of photocatalytic TiO2 powder under varied environments using near ambient pressure X-ray photoelectron spectroscopy SO SCIENTIFIC REPORTS LA English DT Article ID SURFACE SCIENCE; UV-IRRADIATION; WATER; MECHANISM; OXIDATION; XPS; CHEMISTRY; ANATASE; NANOPARTICLES; DEGRADATION AB Consecutive eight study phases under the successive presence and absence of UV irradiation, water vapor, and oxygen were conducted to characterize surface changes in the photocatalytic TiO2 powder using near-ambient-pressure X-ray photoelectron spectroscopy (XPS). Both Ti 2p and O 1s spectra show hysteresis through the experimental course. Under all the study environments, the bridging hydroxyl (OHbr) and terminal hydroxyl (OHt) are identified at 1.1-1.3 eV and 2.1-2.3 eV above lattice oxygen, respectively. This enables novel and complementary approach to characterize reactivity of TiO2 powder. The dynamic behavior of surface-bound water molecules under each study environment is identified, while maintaining a constant distance of 1.3 eV from the position of water vapor. In the dark, the continual supply of both water vapor and oxygen is the key factor retaining the activated state of the TiO2 powder for a time period. Two new surface peaks at 1.7-1.8 and 4.0-4.2 eV above lattice oxygen are designated as peroxides (OOH/H2O2) and H2O2 dissolved in water, respectively. The persistent peroxides on the powder further explain previously observed prolonged oxidation capability of TiO2 powder without light irradiation. C1 [Krishnan, Padmaja; Liu, Minghui; Rheinheimer, Vanessa; Zhang, Min-Hong; Yu, Liya E.] Natl Univ Singapore, Dept Civil & Environm Engn, Singapore 119260, Singapore. [Itty, Pierre A.; Monteiro, Paulo J. M.] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. [Liu, Zhi] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Liu, Zhi] Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, Beijing 100864, Peoples R China. RP Yu, LYE (reprint author), Natl Univ Singapore, Dept Civil & Environm Engn, Singapore 119260, Singapore. EM liya.yu@nus.edu.sg RI Liu, Zhi/B-3642-2009 OI Liu, Zhi/0000-0002-8973-6561 FU National Research Foundation, Prime Minister's Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) program; Office of Science, Office of Basic Energy Sciences, Materials Sciences Division, of the U.S. Department of Energy under Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; University of California, Berkeley FX The authors thank Dr. Ze-Liang Yuan and Prof HC Zeng, Department of Chemical & Biomolecular Engineering at the National University of Singapore for helpful discussion. This research, under the Singapore-Berkeley Building Efficiency and Sustainability in the Tropics (SinBerBEST) Program, is supported by the National Research Foundation, Prime Minister's Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) program. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory and the University of California, Berkeley. NR 46 TC 0 Z9 0 U1 5 U2 5 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 27 PY 2017 VL 7 AR 43298 DI 10.1038/srep43298 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM0PB UT WOS:000395019100001 PM 28240300 ER PT J AU Paul, BG Ding, HB Bagby, SC Kellermann, MY Redmond, MC Andersen, GL Valentine, DL AF Paul, Blair G. Ding, Haibing Bagby, Sarah C. Kellermann, Matthias Y. Redmond, Molly C. Andersen, Gary L. Valentine, David L. TI Methane-Oxidizing Bacteria Shunt Carbon to Microbial Mats at a Marine Hydrocarbon Seep SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE microbial mats; methanotrophs; sulfide-oxidizing bacteria; stable isotope probing; intact polar lipids (IPL); 16S rRNA gene ID COAL-OIL-POINT; MOSBY MUD VOLCANO; GULF-OF-MEXICO; HYDROTHERMAL VENTS; PETROLEUM SEEP; NATURAL-GAS; COLD SEEPS; BLACK-SEA; GEN. NOV.; DIVERSITY AB The marine subsurface is a reservoir of the greenhouse gas methane. While microorganisms living in water column and seafloor ecosystems are known to be a major sink limiting net methane transport from the marine subsurface to the atmosphere, few studies have assessed the flow of methane-derived carbon through the benthic mat communities that line the seafloor on the continental shelf where methane is emitted. We analyzed the abundance and isotope composition of fatty acids in microbial mats grown in the shallow Coal Oil Point seep field off Santa Barbara, CA, USA, where seep gas is a mixture of methane and CO2. We further used stable isotope probing (SIP) to track methane incorporation into mat biomass. We found evidence that multiple allochthonous substrates supported the rich growth of these mats, with notable contributions from bacterial methanotrophs and sulfur-oxidizers as well as eukaryotic phototrophs. Fatty acids characteristic of methanotrophs were shown to be abundant and C-13-enriched in SIP samples, and DNA-SIP identified members of the methanotrophic family Methylococcaceae as major (CH4)-C-13 consumers. Members of Sulfuricurvaceae, Sulfurospirillaceae, and Sulfurovumaceae are implicated in fixation of seep CO2. The mats' autotrophs support a diverse assemblage of co-occurring bacteria and protozoa, with Methylophaga as key consumers of methane-derived organic matter. This study identifies the taxa contributing to the flow of seep-derived carbon through microbial mat biomass, revealing the bacterial and eukaryotic diversity of these remarkable ecosystems. C1 [Paul, Blair G.; Bagby, Sarah C.; Kellermann, Matthias Y.; Redmond, Molly C.; Valentine, David L.] Univ Calif Santa Barbara, Dept Earth Sci, Santa Barbara, CA 93106 USA. [Paul, Blair G.; Bagby, Sarah C.; Kellermann, Matthias Y.; Redmond, Molly C.; Valentine, David L.] Univ Calif Santa Barbara, Inst Marine Sci, Santa Barbara, CA 93106 USA. [Ding, Haibing] Ocean Univ China, Minist Educ, Key Lab Marine Chem Theory & Technol, Qingdao, Peoples R China. [Andersen, Gary L.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA USA. [Bagby, Sarah C.] Case Western Reserve Univ, Dept Biol, Cleveland, OH 44106 USA. [Redmond, Molly C.] Univ North Carolina Charlotte, Dept Biol Sci, Charlotte, NC USA. [Kellermann, Matthias Y.] Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, Schleusenstr 1, Wilhelmshaven, Germany. RP Valentine, DL (reprint author), Univ Calif Santa Barbara, Dept Earth Sci, Santa Barbara, CA 93106 USA.; Valentine, DL (reprint author), Univ Calif Santa Barbara, Inst Marine Sci, Santa Barbara, CA 93106 USA. EM valentine@geol.ucsb.edu FU National Science Foundation [OCE-0447395, OCE-1046144]; U.S. Department of Energy National Energy Technology Laboratory [DE-NT0005667]; National Natural Science Foundation for Creative Research Groups [41521064] FX This study was funded by the National Science Foundation award OCE-0447395, National Science Foundation award OCE-1046144, U.S. Department of Energy National Energy Technology Laboratory award DE-NT0005667, the National Natural Science Foundation for Creative Research Groups (Grant No. 41521064), NR 67 TC 0 Z9 0 U1 6 U2 6 PU FRONTIERS MEDIA SA PI LAUSANNE PA PO BOX 110, EPFL INNOVATION PARK, BUILDING I, LAUSANNE, 1015, SWITZERLAND SN 1664-302X J9 FRONT MICROBIOL JI Front. Microbiol. PD FEB 27 PY 2017 VL 8 AR 186 DI 10.3389/fmicb.2017.00186 PG 13 WC Microbiology SC Microbiology GA EL7YU UT WOS:000394838000001 PM 28289403 ER PT J AU Dumitrache, A Klingeman, DM Natzke, J Rodriguez, M Giannone, RJ Hettich, RL Davison, BH Brown, SD AF Dumitrache, Alexandru Klingeman, Dawn M. Natzke, Jace Rodriguez, Miguel, Jr. Giannone, Richard J. Hettich, Robert L. Davison, Brian H. Brown, Steven D. TI Specialized activities and expression differences for Clostridium thermocellum biofilm and planktonic cells SO SCIENTIFIC REPORTS LA English DT Article ID ATCC 27405; TRANSCRIPTOMIC ANALYSIS; PEPTIDE IDENTIFICATION; ESCHERICHIA-COLI; PROTEIN; CELLULOSE; GROWTH; PROFILES; POPULUS; STRESS AB Clostridium (Ruminiclostridium) thermocellum is a model organism for its ability to deconstruct plant biomass and convert the cellulose into ethanol. The bacterium forms biofilms adherent to lignocellulosic feedstocks in a continuous cell-monolayer in order to efficiently break down and uptake cellulose hydrolysates. We developed a novel bioreactor design to generate separate sessile and planktonic cell populations for omics studies. Sessile cells had significantly greater expression of genes involved in catabolism of carbohydrates by glycolysis and pyruvate fermentation, ATP generation by proton gradient, the anabolism of proteins and lipids and cellular functions critical for cell division consistent with substrate replete conditions. Planktonic cells had notably higher gene expression for flagellar motility and chemotaxis, cellulosomal cellulases and anchoring scaffoldins, and a range of stress induced homeostasis mechanisms such as oxidative stress protection by antioxidants and flavoprotein co-factors, methionine repair, Fe-S cluster assembly and repair in redox proteins, cell growth control through tRNA thiolation, recovery of damaged DNA by nucleotide excision repair and removal of terminal proteins by proteases. This study demonstrates that microbial attachment to cellulose substrate produces widespread gene expression changes for critical functions of this organism and provides physiological insights for two cells populations relevant for engineering of industrially-ready phenotypes. C1 [Dumitrache, Alexandru; Klingeman, Dawn M.; Natzke, Jace; Rodriguez, Miguel, Jr.; Giannone, Richard J.; Hettich, Robert L.; Davison, Brian H.; Brown, Steven D.] Oak Ridge Natl Lab, BioEnergy Sci Ctr BESC, Oak Ridge, TN 37831 USA. [Dumitrache, Alexandru; Klingeman, Dawn M.; Natzke, Jace; Rodriguez, Miguel, Jr.; Davison, Brian H.; Brown, Steven D.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Giannone, Richard J.; Hettich, Robert L.] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA. RP Brown, SD (reprint author), Oak Ridge Natl Lab, BioEnergy Sci Ctr BESC, Oak Ridge, TN 37831 USA.; Brown, SD (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM brownsd@ornl.gov FU BioEnergy Science Center (BESC) which is a US Department of Energy Bioenergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science; DOE [DE-AC05-00OR22725] FX This research was funded by the BioEnergy Science Center (BESC) which is a US Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. ORNL is managed by UT-Battelle, LLC, Oak Ridge, TN, USA, for the DOE under contract DE-AC05-00OR22725. NR 61 TC 0 Z9 0 U1 1 U2 1 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 27 PY 2017 VL 7 AR 43583 DI 10.1038/srep43583 PG 14 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL9JY UT WOS:000394937700001 PM 28240279 ER PT J AU Bingham, PA Vaishnav, S Forder, SD Scrimshire, A Jaganathan, B Rohini, J Marra, JC Fox, KM Pierce, EM Workman, P Vienna, JD AF Bingham, P. A. Vaishnav, S. Forder, S. D. Scrimshire, A. Jaganathan, B. Rohini, J. Marra, J. C. Fox, K. M. Pierce, E. M. Workman, P. Vienna, J. D. TI Modelling the sulfate capacity of simulated radioactive waste borosilicate glasses SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Borosilicate; Glass; Sulfate; Capacity; Waste; Radioactive ID SODIUM-SILICATE GLASSES; LEVEL NUCLEAR-WASTE; X-RAY-ABSORPTION; ALUMINOSILICATE GLASSES; COORDINATION CHEMISTRY; RAMAN-SPECTROSCOPY; STRUCTURAL-CHANGES; SULFUR SOLUBILITY; LOCAL-STRUCTURE; IRON CONTENT AB The capacity of simulated high-level radioactive waste borosilicate glasses to incorporate sulfate has been studied as a function of glass composition. Combined Raman, Fe-57 Mossbauer and literature evidence supports the attribution of coordination numbers and oxidation states of constituent cations for the purposes of modelling, and results confirm the validity of correlating sulfate incorporation in multicomponent borosilicate radioactive waste glasses with different models. A strong compositional dependency is observed and this can be described by an inverse linear relationship between incorporated sulfate (mol% SO42-) and total cation field strength index of the glass, Sigma(z/a(2)), with a high goodness-of-fit (R-2 approximate to 0.950). Similar relationships are also obtained if theoretical optical basicity, Lambda(th) (R-2 approximate to 0.930) or non-bridging oxygen per tetrahedron ratio, NBO/T (R-2 approximate to 0.919), are used. Results support the application of these models, and in particular Sigma(z/a(2)), as predictive tools to aid the development of new glass compositions with enhanced sulfate capacities. (C) 2016 Elsevier B.V. All rights reserved. C1 [Bingham, P. A.; Vaishnav, S.; Forder, S. D.; Scrimshire, A.; Jaganathan, B.; Rohini, J.] Sheffield Hallam Univ, Mat & Engn Res Inst, Howard St, Sheffield S1 1WB, S Yorkshire, England. [Marra, J. C.; Fox, K. M.; Workman, P.] Savannah River Natl Lab, Savannah River Site,999-W, Aiken, SC 29808 USA. [Pierce, E. M.] Oak Ridge Natl Lab, Biol & Environm Sci Directorate, Oak Ridge, TN 37831 USA. [Vienna, J. D.] Pacific Northwest Natl Lab, Div Nucl Sci, Richland, WA 99352 USA. RP Bingham, PA (reprint author), Sheffield Hallam Univ, Mat & Engn Res Inst, Howard St, Sheffield S1 1WB, S Yorkshire, England. EM p.a.bingham@shu.ac.uk RI Pierce, Eric/G-1615-2011; OI Pierce, Eric/0000-0002-4951-1931; Bingham, Paul/0000-0001-6017-0798 FU U.S. Department of Energy - Office of Environmental Management via the International Cooperation Program FX The authors gratefully acknowledge funding from the U.S. Department of Energy - Office of Environmental Management via the International Cooperation Program. The authors also wish to thank Papken Hovsepian for help with some of the Raman measurements, and an anonymous reviewer for their insightful comments and suggestions. NR 86 TC 0 Z9 0 U1 12 U2 12 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-8388 EI 1873-4669 J9 J ALLOY COMPD JI J. Alloy. Compd. PD FEB 25 PY 2017 VL 695 BP 656 EP 667 DI 10.1016/j.jallcom.2016.11.110 PG 12 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5MQ UT WOS:000391817600080 ER PT J AU Kumar, MA Beyerlein, IJ Tome, CN AF Kumar, M. Arul Beyerlein, I. J. Tome, C. N. TI A measure of plastic anisotropy for hexagonal close packed metals: Application to alloying effects on the formability of Mg SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Anisotropy; Magnesium; Yield surface; Lankford coefficients; Texture ID AZ31 MAGNESIUM ALLOY; TENSION-COMPRESSION ASYMMETRY; RARE-EARTH ALLOYS; X-RAY-DIFFRACTION; AL-ZN ALLOY; DEFORMATION-BEHAVIOR; CRYSTAL PLASTICITY; MECHANICAL-PROPERTIES; TEXTURE DEVELOPMENT; SINGLE-CRYSTALS AB Mg is inherently plastically anisotropic and, over the years, alloying development efforts have sought to reduce the plastic anisotropy in order to enhance formability. To understand the relationship between alloy type and plastic anisotropy, we use a visco-plastic self-consistent (VPSC) polycrystal plasticity model to relate the macroscopic constitutive response to the underlying slip and twinning mechanisms in pure Mg and several Mg alloys. In the calculations, the influence of alloy type is represented by the differences in the CRSS values among the basal, prismatic, pyramidal slip and tensile twin systems. We show that for the same initial texture, this microscopic-level CRSS anisotropy can have a significant effect on the macroscopic indicators of formability, namely the anisotropy of the post-deformation polycrystal yield surface, tension-compression yield asymmetry, and Lankford coefficients. A plastic anisotropy (PA) measure is formulated to quantify the degree of single crystal plastic anisotropy acquired by the dissimilarities in the CRSS values of the slip and twinning modes for a given alloy. We demonstrate a strong correlation between the PA measure with the formability indicators mentioned above for multiple initial textures commonly enountered in processing. We find that alloys can be classified into two groups, those with a PA value below 2, which are more formable, less twinnable, and less sensitive to initial texture, where PA similar to 2 for pure Mg, and those with a PA value above 2, which possess the opposite deformation response. Published by Elsevier B.V. C1 [Kumar, M. Arul; Tome, C. N.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Beyerlein, I. J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Kumar, MA (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. EM marulkr@lanl.gov FU U.S. Dept. of Energy, Office of Basic Energy Sciences Project [FWP 06SCPE401] FX This work is fully funded by the U.S. Dept. of Energy, Office of Basic Energy Sciences Project FWP 06SCPE401. NR 79 TC 0 Z9 0 U1 12 U2 12 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-8388 EI 1873-4669 J9 J ALLOY COMPD JI J. Alloy. Compd. PD FEB 25 PY 2017 VL 695 BP 1488 EP 1497 DI 10.1016/j.jallcom.2016.10.287 PG 10 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5MQ UT WOS:000391817600185 ER PT J AU Lei, ZH Yang, J He, Y Shao, YY Mao, SX Wang, CM Nuli, Y Wang, JL AF Lei, Zhihong Yang, Jun He, Yang Shao, Yuyan Mao, Scott X. Wang, Chongming Nuli, Yanna Wang, Jiulin TI LiMnPO4 center dot Li3V2(PO4)(3) composite cathode material derived from Mn(VO3)(2) nanosheet precursor SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE LiMnPO4; Li3V2(PO4)(3); Mn(VO3)(2); Cathode material; Lithium ion battery ID LITHIUM-ION BATTERIES; HIGH-PERFORMANCE CATHODE; HIGH-CAPACITY; ELECTROCHEMICAL PERFORMANCES; MNV2O6 NANOBELTS; LI3V2(PO4)(3); LIMNPO4; VANADIUM; LIFEPO4; STATE AB The LiMnPO4 center dot Li3V2(PO4)(3)/C composite cathode material was synthesized from Mn(VO3)(2) nanosheet precursor, which was prepared by a hydrothermal method. The structure and morphology of the composite were systematically investigated by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscope (TEM) and scanning transmission electron microscopy (STEM), etc. The LiMnPO4 center dot Li3V2(PO4)(3)/C composite material exhibits a low polarization and high specific capacity of 150.7 mAh g(-1) at 0.1C in voltage range of 2.5-4.5V, and excellent cycle and rate performance for its stable nanocomposite framework. The composite material dominantly exists in the morphological shape of nanograins and nanorods, which increases the surface area and hence facilitate the electrolyte penetration. The nanoparticle components were even further identified in detail. (C) 2016 Elsevier B.V. All rights reserved. C1 [Lei, Zhihong; Yang, Jun; Nuli, Yanna; Wang, Jiulin] Shanghai Jiao Tong Univ, Dept Chem Engn, Shanghai Electrochem Energy Devices Res Ctr, Shanghai 200240, Peoples R China. [He, Yang; Mao, Scott X.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Shao, Yuyan; Wang, Chongming] Pacific Northwest Natl Lab, Richland, WA 99354 USA. RP Wang, JL (reprint author), Shanghai Jiao Tong Univ, Dept Chem Engn, Shanghai Electrochem Energy Devices Res Ctr, Shanghai 200240, Peoples R China. EM wangjiulin@sjtu.edu.cn RI Shao, Yuyan/A-9911-2008; Wang, Jiulin/G-2694-2010 OI Shao, Yuyan/0000-0001-5735-2670; FU National Natural Science Foundation of China [51272156, 21373137, 21333007]; City Committee of Science and Technology Project of Shanghai [11DZ1100206, 14JC1491800]; New Century Excellent Talents in University [NCET-13-0371]; Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under the advanced Battery Materials Research (BMR) program [DE-AC02-05CH11231, 6951379]; Department of Energy's Office of Biological and Environmental Research FX This work was supported by the National Natural Science Foundation of China (51272156, 21373137, 21333007), City Committee of Science and Technology Project of Shanghai (11DZ1100206, 14JC1491800) and New Century Excellent Talents in University (NCET-13-0371). CMW acknowledge the support of the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, Subcontract No. 6951379 under the advanced Battery Materials Research (BMR) program. Part of the work was performed using the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 40 TC 0 Z9 0 U1 34 U2 34 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-8388 EI 1873-4669 J9 J ALLOY COMPD JI J. Alloy. Compd. PD FEB 25 PY 2017 VL 695 BP 1813 EP 1820 DI 10.1016/j.jallcom.2016.11.013 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5MQ UT WOS:000391817600227 ER PT J AU Shao, Y Guo, FM Huan, Y Jiang, DQ Zhang, JS Ren, Y Cui, LS AF Shao, Yang Guo, Fangmin Huan, Yong Jiang, Daqiang Zhang, Junsong Ren, Yang Cui, Lishan TI Fabrication, microstructure and mechanical properties of W-NiTi composites SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Martensite variant detwinning; Tungsten; Infiltration; Near equiatomic NiTi ID SHAPE-MEMORY ALLOYS; TI-NI; TRANSFORMATION BEHAVIOR; DEFORMATION-BEHAVIOR; HEAVY ALLOYS; NB ADDITION; FE ALLOYS; TUNGSTEN; CAPACITY AB New two-phase tungsten-based composites containing 88 wt% tungsten powders and 12 wt% nearly equiatomic NiTi alloy deforming by martensite variant detwinning were fabricated by infiltration and hot pressing in this study. The change of Ti/Ni ratio in NiTi mater alloy and the effect of addition of Nb element on the microstructure, martensitic transformation and mechanical properties of W-NiTi composites were investigated by comparison of W-Ni50Ti50, W-Ni44Ti56, W-Ni42Ti58 and W-Ni42Ti53Nb5 composites. The results showed that brittle Ni3Ti formed in the W-Ni50Ti50 and W-Ni44Ti56 composites and brittle Ti2Ni formed in the W-Ni42Ti58 composites while no brittle intermetallics formed in the W-Ni42Ti53Nb5 composite. The W-Ni42Ti53Nb5 composite exhibited the sharpest martensitic transformation with the largest transformation enthalpy among the four different composites. The W-Ni42Ti53Nb5 composite exhibited a double-yielding phenomenon under compression with an ultimate compressive strength of 3820 MPa and a deformation of 50.4%. In-situ synchrotron high-energy Xray diffraction measurements revealed the first yielding was caused by the martensite reorientation of the NiTi matrix and the second was due to the commencement of massive plastic deformation of the reoriented martensite and is also attributed to the microscopic internal fracturing of the W particles. (C) 2016 Elsevier B.V. All rights reserved. C1 [Shao, Yang; Guo, Fangmin; Jiang, Daqiang; Zhang, Junsong; Cui, Lishan] China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China. [Shao, Yang; Guo, Fangmin; Jiang, Daqiang; Zhang, Junsong; Cui, Lishan] China Univ Petr, Dept Mat Sci & Engn, Beijing 102249, Peoples R China. [Huan, Yong] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China. [Ren, Yang] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Shao, Y; Cui, LS (reprint author), China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China.; Shao, Y; Cui, LS (reprint author), China Univ Petr, Dept Mat Sci & Engn, Beijing 102249, Peoples R China. EM shaoyangok@163.com; lscui@cup.edu.cn OI Shao, Yang/0000-0002-7255-8199 FU National Natural Science Foundation of China (NSFC) [51231008]; National 973 program of China [2012CB619403]; NSFC [11474362, 51571212] FX This work was supported by the key program project of the National Natural Science Foundation of China (NSFC) (51231008), the National 973 program of China (2012CB619403), the NSFC (11474362 and 51571212). NR 48 TC 0 Z9 0 U1 13 U2 13 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-8388 EI 1873-4669 J9 J ALLOY COMPD JI J. Alloy. Compd. PD FEB 25 PY 2017 VL 695 BP 1976 EP 1983 DI 10.1016/j.jallcom.2016.11.032 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5MQ UT WOS:000391817600247 ER PT J AU Conner, BS McGuire, MA Shanavas, KV Parker, DS Sales, BC AF Conner, B. S. McGuire, M. A. Shanavas, K. V. Parker, D. S. Sales, B. C. TI Evolution of structural and magnetic properties in LaxCe2-xCo16Ti for 0 <= x <= 2 SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Permanent magnet; Magnetic anisotropy; Critical materials; La2Co16Ti; Ce2Co16Ti; Ce2Co17; Th2Ni17; Th2Zn17 ID R2CO17; CRYSTAL; SUBSTITUTION; ANISOTROPY; ZR AB In the present work we examine the intrinsic magnetic and structural properties of the title alloys, permanent magnet materials based on the abundant rare-earth elements lanthanum and cerium, since these properties (T-C, M-s H-a(K-1, K-2)) will set the upper limits on the quality of permanent magnet that can be fabricated from said alloys. Ce2Co16Ti has a high magnetic anisotropy (H-a = 65 kOe) but a relatively low saturation magnetization (M-s = 7.3 kG), and La2Co16Ti has a high M-s(9.5 kG) but H-a too low for most applications (16 kOe). Though these two end-members have previously well-known properties, changing economic conditions have made re-examination of systems containing cerium and lanthanum necessary as the economic viability of rare earth mining becomes dependent on extraction of products beyond what is currently considered useful and profitable within the rare earth elements. We find that replacing some lanthanum with cerium in La2Co16Ti increases H-a by a factor of more than two, while decreasing M-s by less than 5%. The measured Ms indicate maximum possible energy products in excess of 20 MG.Oe in these materials, which have Curie temperatures near 600 degrees C. Real energy products are expected to be greatest near x = 1. These findings identify LaxCe(2-x)Co(16)Ti as a promising system for development of so-called gap magnets that fill the energy product gap between expensive rare- earth magnets and current non-rare earth alternatives. (C) 2016 Elsevier B.V. All rights reserved. C1 [Conner, B. S.; McGuire, M. A.; Shanavas, K. V.; Parker, D. S.; Sales, B. C.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Conner, BS (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM connerbs@ornl.gov RI McGuire, Michael/B-5453-2009 OI McGuire, Michael/0000-0003-1762-9406 FU Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program FX The authors of this report wish to thank A.F. May and M.S. Susner for helpful discussions. B.S.C., K.V.S., D.S.P., and B.C.S. acknowledge support from the Critical Materials Institute, an Energy Innovation Hub, funded by the U.S. Department of Energy (DE-AC05-00OR22725), Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. M.A.M. acknowledges support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program. NR 22 TC 0 Z9 0 U1 11 U2 11 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-8388 EI 1873-4669 J9 J ALLOY COMPD JI J. Alloy. Compd. PD FEB 25 PY 2017 VL 695 BP 2266 EP 2272 DI 10.1016/j.jallcom.2016.11.078 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5MQ UT WOS:000391817600286 ER PT J AU Shah, MP Wikswo, ME Barclay, L Kambhampati, A Shioda, K Parashar, UD Vinje, J Hall, AJ AF Shah, Minesh P. Wikswo, Mary E. Barclay, Leslie Kambhampati, Anita Shioda, Kayoko Parashar, Umesh D. Vinje, Jan Hall, Aron J. TI Near Real-Time Surveillance Norovirus Sentinel Testing and August SO MMWR-MORBIDITY AND MORTALITY WEEKLY REPORT LA English DT Article ID UNITED-STATES; GASTROENTERITIS; OUTBREAKS C1 [Shah, Minesh P.] CDC, Epidem Intelligence Serv, Atlanta, GA 30333 USA. [Shah, Minesh P.; Wikswo, Mary E.; Barclay, Leslie; Kambhampati, Anita; Shioda, Kayoko; Parashar, Umesh D.; Vinje, Jan; Hall, Aron J.] CDC, Div Viral Dis, Natl Ctr Immunizat & Resp Dis, Atlanta, GA 30333 USA. [Kambhampati, Anita; Shioda, Kayoko] Oak Ridge Associated Univ, Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. RP Shah, MP (reprint author), CDC, Epidem Intelligence Serv, Atlanta, GA 30333 USA.; Shah, MP (reprint author), CDC, Div Viral Dis, Natl Ctr Immunizat & Resp Dis, Atlanta, GA 30333 USA. EM yxi8@cdc.gov NR 10 TC 0 Z9 0 U1 0 U2 0 PU CENTERS DISEASE CONTROL PI ATLANTA PA 1600 CLIFTON RD, ATLANTA, GA 30333 USA SN 0149-2195 EI 1545-861X J9 MMWR-MORBID MORTAL W JI MMWR-Morb. Mortal. Wkly. Rep. PD FEB 24 PY 2017 VL 66 IS 7 BP 185 EP 189 PG 5 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA EM1AC UT WOS:000395048600001 PM 28231235 ER PT J AU Mayer, M Kuhn, SE Adhikari, KP Akbar, Z Pereira, SA Asryan, G Avakian, H Badui, RA Ball, J Baltzell, NA Battaglieri, M Bedlinskiy, I Biselli, AS Boiarinov, S Bosted, P Briscoe, WJ Brooks, WK Bultmann, S Burkert, VD Carman, DS Celentano, A Charles, G Chetry, T Ciullo, G Clark, L Colaneri, L Cole, PL Compton, N Contalbrigo, M Crede, V D'Angelo, A Dashyan, N De Vita, R De Sanctis, E Deur, A Djalali, C Dupre, R El Alaoui, A El Fassi, L Elouadrhiri, L Eugenio, P Fanchini, E Fedotov, G Fersch, R Filippi, A Fleming, JA Forest, TA Ghandilyan, Y Gilfoyle, GP Giovanetti, KL Girod, FX Gleason, C Gothe, RW Griffioen, KA Guidal, M Guler, N Guo, L Hakobyan, H Hanretty, C Hattawy, M Hicks, K Holtrop, M Hughes, SM Hyde, CE Ilieva, Y Ireland, DG Ishkhanov, BS Isupov, EL Jiang, H Keith, C Keller, D Khachatryan, G Khachatryan, M Khandaker, M Kim, A Kim, W Klein, A Kubarovsky, V Lanza, L Lenisa, P Livingston, K MacGregor, IJD McKinnon, B Meekins, D Mirazita, M Mokeev, V Movsisyan, A Net, LA Niccolai, S Niculescu, G Osipenko, M Ostrovidov, AI Paremuzyan, R Park, K Pasyuk, E Phelps, W Pogorelko, O Price, JW Prok, Y Puckett, AJR Ripani, M Rizzo, A Rosner, G Rossi, P Sabatie, F Schumacher, RA Sharabian, YG Skorodumina, I Smith, GD Sokhan, D Sparveris, N Stankovic, I Stepanyan, S Strauch, S Sytnik, V Taiuti, M Tian, Y Torayev, B Ungaro, M Voskanyan, H Voutier, E Walford, NK Weinstein, LB Wood, MH Zachariou, N Zhang, J Zonta, I AF Mayer, M. Kuhn, S. E. Adhikari, K. P. Akbar, Z. Pereira, S. Anefalos Asryan, G. Avakian, H. Badui, R. A. Ball, J. Baltzell, N. A. Battaglieri, M. Bedlinskiy, I. Biselli, A. S. Boiarinov, S. Bosted, P. Briscoe, W. J. Brooks, W. K. Bultmann, S. Burkert, V. D. Carman, D. S. Celentano, A. Charles, G. Chetry, T. Ciullo, G. Clark, L. Colaneri, L. Cole, P. L. Compton, N. Contalbrigo, M. Crede, V. D'Angelo, A. Dashyan, N. De Vita, R. De Sanctis, E. Deur, A. Djalali, C. Dupre, R. El Alaoui, A. El Fassi, L. Elouadrhiri, L. Eugenio, P. Fanchini, E. Fedotov, G. Fersch, R. Filippi, A. Fleming, J. A. Forest, T. A. Ghandilyan, Y. Gilfoyle, G. P. Giovanetti, K. L. Girod, F. X. Gleason, C. Gothe, R. W. Griffioen, K. A. Guidal, M. Guler, N. Guo, L. Hakobyan, H. Hanretty, C. Hattawy, M. Hicks, K. Holtrop, M. Hughes, S. M. Hyde, C. E. Ilieva, Y. Ireland, D. G. Ishkhanov, B. S. Isupov, E. L. Jiang, H. Keith, C. Keller, D. Khachatryan, G. Khachatryan, M. Khandaker, M. Kim, A. Kim, W. Klein, A. Kubarovsky, V. Lanza, L. Lenisa, P. Livingston, K. MacGregor, I. J. D. McKinnon, B. Meekins, D. Mirazita, M. Mokeev, V. Movsisyan, A. Net, L. A. Niccolai, S. Niculescu, G. Osipenko, M. Ostrovidov, A. I. Paremuzyan, R. Park, K. Pasyuk, E. Phelps, W. Pogorelko, O. Price, J. W. Prok, Y. Puckett, A. J. R. Ripani, M. Rizzo, A. Rosner, G. Rossi, P. Sabatie, F. Schumacher, R. A. Sharabian, Y. G. Skorodumina, Iu. Smith, G. D. Sokhan, D. Sparveris, N. Stankovic, I. Stepanyan, S. Strauch, S. Sytnik, V. Taiuti, M. Tian, Ye Torayev, B. Ungaro, M. Voskanyan, H. Voutier, E. Walford, N. K. Weinstein, L. B. Wood, M. H. Zachariou, N. Zhang, J. Zonta, I. CA CLAS Collaboration TI Beam-target double-spin asymmetry in quasielastic electron scattering off the deuteron with CLAS SO PHYSICAL REVIEW C LA English DT Article ID POLARIZED TARGET; FORM-FACTOR; NUCLEON; ELECTRODISINTEGRATION; NEUTRON; STATE AB Background: The deuteron plays a pivotal role in nuclear and hadronic physics, as both the simplest bound multinucleon system and as an effective neutron target. Quasielastic electron scattering on the deuteron is a benchmark reaction to test our understanding of deuteron structure and the properties and interactions of the two nucleons bound in the deuteron. Purpose: The experimental data presented here can be used to test state-of-the-art models of the deuteron and the two-nucleon interaction in the final state after two-body breakup of the deuteron. Focusing on polarization degrees of freedom, we gain information on spin-momentum correlations in the deuteron ground state (due to the D-state admixture) and on the limits of the impulse approximation (IA) picture as it applies to measurements of spin-dependent observables like spin structure functions for bound nucleons. Information on this reaction can also be used to reduce systematic uncertainties on the determination of neutron form factors or deuteron polarization through quasielastic polarized electron scattering. Method: We measured the beam-target double-spin asymmetry (A(parallel to)) for quasielastic electron scattering off the deuteron at several beam energies (1.6-1.7, 2.5, 4.2, and 5.6-5.8 GeV), using the CEBAF Large Acceptance Spectrometer (CLAS) at the Thomas Jefferson National Accelerator Facility. The deuterons were polarized along (or opposite to) the beam direction. The double-spin asymmetries were measured as a function of photon virtuality Q(2) (0.13-3.17 (GeV/c)(2)), missing momentum (p(m) = 0.0-0.5 GeV/c), and the angle between the (inferred) spectator neutron and the momentum transfer direction (theta(nq)). Results: The results are compared with a recent model that includes final-state interactions (FSI) using a complete parametrization of nucleon-nucleon scattering, as well as a simplified model using the plane wave impulse approximation (PWIA). We find overall good agreement with both the PWIA and FSI expectations at low to medium missing momenta (p(m) <= 0.25 GeV/c), including the change of the asymmetry due to the contribution of the deuteron D state at higher momenta. At the highest missing momenta, our data clearly agree better with the calculations including FSI. Conclusions: Final-state interactions seem to play a lesser role for polarization observables in deuteron two-body electrodisintegration than for absolute cross sections. Our data, while limited in statistical power, indicate that PWIA models work reasonably well to understand the asymmetries at lower missing momenta. In turn, this information can be used to extract the product of beam and target polarization (PbPt) from quasielastic electron-deuteron scattering, which is useful for measurements of spin observables in electron-neutron inelastic scattering. However, at the highest missing (neutron) momenta, FSI effects become important and must be accounted for. C1 [Mayer, M.; Kuhn, S. E.; Adhikari, K. P.; Bultmann, S.; Charles, G.; Forest, T. A.; Guler, N.; Hyde, C. E.; Khachatryan, M.; Klein, A.; Prok, Y.; Sabatie, F.; Torayev, B.; Weinstein, L. B.] Old Dominion Univ, Norfolk, VA 23529 USA. [Hattawy, M.] Argonne Natl Lab, Argonne, IL 60439 USA. [Pasyuk, E.] Arizona State Univ, Tempe, AZ 85287 USA. [Price, J. W.] Calif State Univ Dominguez Hills, Carson, CA 90747 USA. [Wood, M. H.] Canisius Coll, Buffalo, NY 14208 USA. [Schumacher, R. A.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Walford, N. K.] Catholic Univ Amer, Washington, DC 20064 USA. [Ball, J.; Sabatie, F.] Univ Paris Saclay, CEA, Irfu SPhN, F-91191 Gif Sur Yvette, France. [Fersch, R.] Christopher Newport Univ, Newport News, VA 23606 USA. [Colaneri, L.; Kim, A.; Puckett, A. J. R.] Univ Connecticut, Storrs, CT 06269 USA. [Taiuti, M.] Univ Genoa, Dipartimento Fis, I-16146 Genoa, Italy. [Biselli, A. S.] Fairfield Univ, Fairfield, CT 06824 USA. [Badui, R. A.; Guo, L.; Phelps, W.] Florida Int Univ, Miami, FL 33199 USA. [Akbar, Z.; Crede, V.; Eugenio, P.; Ostrovidov, A. I.] Florida State Univ, Tallahassee, FL 32306 USA. [Briscoe, W. J.; Niccolai, S.] Washington Univ, Washington, DC 20052 USA. [Cole, P. L.; Forest, T. A.; Khandaker, M.] Idaho State Univ, Pocatello, ID 83209 USA. [Ciullo, G.; Contalbrigo, M.; Lenisa, P.; Movsisyan, A.] Ist Nazl Fis Nucl, Sez Ferrara, I-44100 Ferrara, Italy. [Pereira, S. Anefalos; Avakian, H.; De Sanctis, E.; Mirazita, M.; Rossi, P.] Ist Nazl Fis Nucl, Lab Nazl Frascati, POB 13, I-00044 Frascati, Italy. [Battaglieri, M.; Celentano, A.; De Vita, R.; Fanchini, E.; Osipenko, M.; Ripani, M.; Taiuti, M.] Ist Nazl Fis Nucl, Sez Genova, I-16146 Genoa, Italy. [D'Angelo, A.; Lanza, L.; Rizzo, A.; Zonta, I.] Ist Nazl Fis Nucl, Sez Roma Tor Vergata, I-00133 Rome, Italy. [Filippi, A.] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy. [Dupre, R.; Guidal, M.; Niccolai, S.; Voutier, E.] CNRS, IN2P3, Inst Phys Nucl, Orsay, France. [Dupre, R.; Guidal, M.; Niccolai, S.; Voutier, E.] Univ Paris 11, Orsay, France. [Bedlinskiy, I.; Boiarinov, S.; Pogorelko, O.] Inst Theoret & Expt Phys, Moscow 117259, Russia. [Giovanetti, K. L.; Niculescu, G.] James Madison Univ, Harrisonburg, VA 22807 USA. [Kim, W.; Park, K.] Kyungpook Natl Univ, Taegu 702701, South Korea. [Adhikari, K. P.; El Fassi, L.] Mississippi State Univ, Mississippi State, MS 39762 USA. [Holtrop, M.; Paremuzyan, R.] Univ New Hampshire, Durham, NH 03824 USA. [Khandaker, M.] Norfolk State Univ, Norfolk, VA 23504 USA. [Chetry, T.; Compton, N.; Hicks, K.; Niculescu, G.] Ohio Univ, Athens, OH 45701 USA. [Biselli, A. S.; Ungaro, M.] Rensselaer Polytech Inst, Troy, NY 12180 USA. [Gilfoyle, G. P.] Univ Richmond, Richmond, VA 23173 USA. [D'Angelo, A.; Lanza, L.; Rizzo, A.; Zonta, I.] Univ Roma Tor Vergata, I-00133 Rome, Italy. [Fedotov, G.; Ishkhanov, B. S.; Isupov, E. L.; Skorodumina, Iu.] Moscow MV Lomonosov State Univ, Skobeltsyn Inst Nucl Phys, Moscow 119234, Russia. [Djalali, C.; Fedotov, G.; Gleason, C.; Gothe, R. W.; Ilieva, Y.; Jiang, H.; Net, L. A.; Skorodumina, Iu.; Strauch, S.; Tian, Ye; Wood, M. H.] Univ South Carolina, Columbia, SC 29208 USA. [Sparveris, N.] Temple Univ, Philadelphia, PA 19122 USA. [Avakian, H.; Baltzell, N. A.; Boiarinov, S.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Deur, A.; Elouadrhiri, L.; Girod, F. X.; Hanretty, C.; Keith, C.; Kubarovsky, V.; Meekins, D.; Mokeev, V.; Park, K.; Pasyuk, E.; Rossi, P.; Sharabian, Y. G.; Stepanyan, S.; Ungaro, M.; Zhang, J.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Brooks, W. K.; El Alaoui, A.; Hakobyan, H.; Sytnik, V.] Univ Tecn Federico Santa Maria, Casilla 110-V, Valparaiso, Chile. [Fleming, J. A.; Hughes, S. M.; Smith, G. D.; Stankovic, I.; Zachariou, N.] Univ Edinburgh, Edinburgh EH9 3JZ, Midlothian, Scotland. [Clark, L.; Ireland, D. G.; Livingston, K.; MacGregor, I. J. D.; McKinnon, B.; Rosner, G.; Sokhan, D.] Univ Glasgow, Glasgow G12 8QQ, Lanark, Scotland. [Keller, D.] Univ Virginia, Charlottesville, VA 22901 USA. [Bosted, P.; Griffioen, K. A.] Coll William & Mary, Williamsburg, VA 23187 USA. [Asryan, G.; Dashyan, N.; Ghandilyan, Y.; Hakobyan, H.; Khachatryan, G.; Voskanyan, H.] Yerevan Phys Inst, Yerevan 375036, Armenia. [Guler, N.] Spectral Sci, 4 Fourth Ave, Burlington, MA 01803 USA. [Mayer, M.] Pacific Northwest Natl Lab, Washington, DC 99354 USA. [Prok, Y.] Virginia Commonwealth Univ, Richmond, VA 23284 USA. RP Kuhn, SE (reprint author), Old Dominion Univ, Norfolk, VA 23529 USA. EM skuhn@odu.edu FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC05-06OR23177, DE-FG02-96ER40960]; U.S. National Science Foundation; Italian Instituto Nazionale di Fisica Nucleare; French Centre National de la Recherche Scientifique; French Commissariat a l'Energie Atomique; Emmy Noether grant from the Deutsche Forschungs Gemeinschaft; Scottish Universities Physics Alliance (SUPA); United Kingdom's Science and Technology Facilities Council; Chilean Comision Nacional de Investigacion Cientifica y Tecnologica (CONICYT); National Research Foundation of Korea FX We would like to acknowledge the outstanding efforts of the staff of the Accelerator and the Physics Divisions at Jefferson Laboratory that made this experiment possible. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under Contracts No. DE-AC05-06OR23177 and No. DE-FG02-96ER40960 and other contracts. Jefferson Science Associates (JSA) operates the Thomas Jefferson National Accelerator Facility for the United States Department of Energy. This work was supported in part by the U.S. National Science Foundation, the Italian Instituto Nazionale di Fisica Nucleare, the French Centre National de la Recherche Scientifique, the French Commissariat a l'Energie Atomique, the Emmy Noether grant from the Deutsche Forschungs Gemeinschaft, the Scottish Universities Physics Alliance (SUPA), the United Kingdom's Science and Technology Facilities Council, the Chilean Comision Nacional de Investigacion Cientifica y Tecnologica (CONICYT), and the National Research Foundation of Korea. NR 50 TC 0 Z9 0 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 24 PY 2017 VL 95 IS 2 AR 024005 DI 10.1103/PhysRevC.95.024005 PG 18 WC Physics, Nuclear SC Physics GA EL5LO UT WOS:000394662800001 ER PT J AU Flekkoy, EG Pride, SR Toussaint, R AF Flekkoy, Eirik G. Pride, Steven R. Toussaint, Renaud TI Onsager symmetry from mesoscopic time reversibility and the hydrodynamic dispersion tensor for coarse-grained systems SO PHYSICAL REVIEW E LA English DT Review ID IRREVERSIBLE-PROCESSES; RECIPROCAL RELATIONS AB Onsager reciprocity relations derive from the fundamental time reversibility of the underlying microscopic equations of motion. This gives rise to a large set of symmetric cross-coupling phenomena. We here demonstrate that different reciprocity relations may arise from the notion of mesoscopic time reversibility, i.e., reversibility of intrinsically coarse-grained equations of motion. We use Brownian dynamics as an example of such a dynamical description and show how it gives rise to reciprocity in the hydrodynamic dispersion tensor as long as the background flow velocity is reversed as well. C1 [Flekkoy, Eirik G.] Univ Oslo, Dept Phys, POB 1043, N-0316 Oslo, Norway. [Pride, Steven R.] Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd,MS 90-1116, Berkeley, CA 94720 USA. [Toussaint, Renaud] Univ Strasbourg, EOST, CNRS, Inst Phys Globe Strasbourg, 5 Rue Descartes, F-67084 Strasbourg, France. RP Flekkoy, EG (reprint author), Univ Oslo, Dept Phys, POB 1043, N-0316 Oslo, Norway. EM flekkoy@fys.uio.no; srpride@lbl.gov; renaud.toussaint@unistra.fr FU US Department of Energy, Office of Science Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division [DE-AC02-05CH11231]; European Unions Seventh Framework Programme for research, technological development, and demonstration [316889-ITN FlowTrans] FX We thank S. Kjelstrup, D. Bedeaux, and A. Hansen for interesting discussions and valuable input to this work. The work of S.R.P. was supported entirely by the US Department of Energy, Office of Science Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division under Contract No. DE-AC02-05CH11231. R.T. and E.G.F. acknowledge support from The European Unions Seventh Framework Programme for research, technological development, and demonstration under Grant Agreement No. 316889-ITN FlowTrans. NR 18 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0045 EI 2470-0053 J9 PHYS REV E JI Phys. Rev. E PD FEB 24 PY 2017 VL 95 IS 2 DI 10.1103/PhysRevE.95.022136 PG 8 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA EL5MT UT WOS:000394665900005 PM 28297953 ER PT J AU Hanson, PJ Riggs, JS Nettles, WR Phillips, JR Krassovski, MB Hook, LA Gu, LH Richardson, AD Aubrecht, DM Ricciuto, DM Warren, JM Barbier, C AF Hanson, Paul J. Riggs, Jeffery S. Nettles, W. Robert Phillips, Jana R. Krassovski, Misha B. Hook, Leslie A. Gu, Lianhong Richardson, Andrew D. Aubrecht, Donald M. Ricciuto, Daniel M. Warren, Jeffrey M. Barbier, Charlotte TI Attaining whole-ecosystem warming using air and deep-soil heating methods with an elevated CO2 atmosphere SO BIOGEOSCIENCES LA English DT Article ID CLIMATE-CHANGE; VEGETATION MODELS; CARBON BALANCE; BOREAL FOREST; FLUX; TEMPERATURE; RESPONSES; CANOPY; PRACTICALITY; PHENOLOGY AB This paper describes the operational methods to achieve and measure both deep-soil heating (0-3 m) and whole-ecosystem warming (WEW) appropriate to the scale of tall-stature, high-carbon, boreal forest peatlands. The methods were developed to allow scientists to provide a plausible set of ecosystem-warming scenarios within which immediate and longer-term (1 decade) responses of organisms (microbes to trees) and ecosystem functions (carbon, water and nutrient cycles) could be measured. Elevated CO2 was also incorporated to test how temperature responses may be modified by atmospheric CO2 effects on carbon cycle processes. The WEW approach was successful in sustaining a wide range of aboveground and belowground temperature treatments (+0, +2.25, +4.5, +6.75 and +9 degrees C) in large 115m(2) open-topped enclosures with elevated CO2 treatments (+0 to +500 ppm). Air warming across the entire 10 enclosure study required similar to 90% of the total energy for WEW ranging from 64 283 mega Joules (MJ) d(-1) during the warm season to 80 102 MJ d(-1) during cold months. Soil warming across the study required only 1.3 to 1.9% of the energy used ranging from 954 to 1782 MJ d(-1) of energy in the warm and cold seasons, respectively. The residual energy was consumed by measurement and communication systems. Sustained temperature and elevated CO2 treatments were only constrained by occasional high external winds. This paper contrasts the in situ WEW method with closely related field-warming approaches using both aboveground (air or infrared heating) and belowground-warming methods. It also includes a full discussion of confounding factors that need to be considered carefully in the interpretation of experimental results. The WEW method combining aboveground and deep-soil heating approaches enables observations of future temperature conditions not available in the current observational record, and therefore provides a plausible glimpse of future environmental conditions. C1 [Hanson, Paul J.; Nettles, W. Robert; Phillips, Jana R.; Krassovski, Misha B.; Hook, Leslie A.; Gu, Lianhong; Ricciuto, Daniel M.; Warren, Jeffrey M.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37830 USA. [Riggs, Jeffery S.] Oak Ridge Natl Lab, Integrated Operat Support Div, Oak Ridge, TN USA. [Richardson, Andrew D.; Aubrecht, Donald M.] Harvard Univ, Dept Organism & Evolutionary Biol, Cambridge, MA 02138 USA. [Barbier, Charlotte] Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN USA. RP Hanson, PJ (reprint author), Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37830 USA. EM hansonpj@ornl.gov RI Hanson, Paul J./D-8069-2011 OI Hanson, Paul J./0000-0001-7293-3561 FU US Department of Energy, Office of Science, Office of Biological and Environmental Research; US Department of Energy [DE-AC05-00OR22725]; National Science Foundation [EF-1065029] FX This material is based upon work supported by the US Department of Energy, Office of Science, Office of Biological and Environmental Research. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. The development of PhenoCam IT infrastructure was supported by the National Science Foundation's Macrosystems Biology program (award EF-1065029). The views expressed in this article do not necessarily represent the views of the US Department of Energy or the United States Government. NR 56 TC 0 Z9 0 U1 5 U2 5 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1726-4170 EI 1726-4189 J9 BIOGEOSCIENCES JI Biogeosciences PD FEB 24 PY 2017 VL 14 IS 4 BP 861 EP 883 DI 10.5194/bg-14-861-2017 PG 23 WC Ecology; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA EM4ZK UT WOS:000395321500003 ER PT J AU Zidenga, T Siritunga, D Sayre, RT AF Zidenga, Tawanda Siritunga, Dimuth Sayre, Richard T. TI Cyanogen Metabolism in Cassava Roots: Impact on Protein Synthesis and Root Development SO FRONTIERS IN PLANT SCIENCE LA English DT Article DE cassava; linamarin; cyanide; cyanogen; beta-cyanoalanine synthase; nitrilase; auxin; ethylene ID MANIHOT-ESCULENTA CRANTZ; BETA-CYANOALANINE SYNTHASE; ARABIDOPSIS-THALIANA; HIGHER-PLANTS; HYDROXYNITRILE LYASE; TRANSGENIC CASSAVA; HYDROGEN-CYANIDE; SORGHUM-BICOLOR; BIOSYNTHESIS; ENZYMES AB Cassava (Manihot esculenta Crantz), a staple crop for millions of sub-Saharan Africans, contains high levels of cyanogenic glycosides which protect it against herbivory. However, cyanogens have also been proposed to play a role in nitrogen transport from leaves to roots. Consistent with this hypothesis, analyses of the distribution and activities of enzymes involved in cyanide metabolism provides evidence for cyanide assimilation, derived from linamarin, into amino acids in cassava roots. Both beta-cyanoalanine synthase (CAS) and nitrilase (NIT), two enzymes involved in cyanide assimilation to produce asparagine, were observed to have higher activities in roots compared to leaves, consistent with their proposed role in reduced nitrogen assimilation. In addition, rhodanese activity was not detected in cassava roots, indicating that this competing means for cyanide metabolism was not a factor in cyanide detoxification. In contrast, leaves had sufficient rhodanese activity to compete with cyanide assimilation into amino acids. Using transgenic low cyanogen plants, it was shown that reducing root cyanogen levels is associated with elevated root nitrate reductase activity, presumably to compensate for the loss of reduced nitrogen from cyanogens. Finally, we overexpressed Arabidopsis CAS and NIT4 genes in cassava roots to study the feasibility of enhancing root cyanide assimilation into protein. Optimal overexpression of CAS and NIT4 resulted in up to a 50% increase in root total amino acids and a 9% increase in root protein accumulation. However, plant growth and morphology was altered in plants overexpressing these enzymes, demonstrating a complex interaction between cyanide metabolism and hormonal regulation of plant growth. C1 [Zidenga, Tawanda; Sayre, Richard T.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87544 USA. [Siritunga, Dimuth] Univ Puerto Rico, Dept Biol, Mayaguez, PR USA. [Sayre, Richard T.] New Mexico Consortium, Los Alamos, NM USA. RP Zidenga, T (reprint author), Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87544 USA. EM tawanda@lanl.gov FU Bill and Melinda Gates Foundation; BiocassavaPlus Program FX The research was supported by the Bill and Melinda Gates Foundation, BiocassavaPlus Program to RS. NR 67 TC 0 Z9 0 U1 1 U2 1 PU FRONTIERS MEDIA SA PI LAUSANNE PA PO BOX 110, EPFL INNOVATION PARK, BUILDING I, LAUSANNE, 1015, SWITZERLAND SN 1664-462X J9 FRONT PLANT SCI JI Front. Plant Sci. PD FEB 24 PY 2017 VL 8 BP 1 EP 12 AR 220 DI 10.3389/fpls.2017.00220 PG 12 WC Plant Sciences SC Plant Sciences GA EL5ZC UT WOS:000394699200001 PM 28286506 ER PT J AU Keren, R Mayzel, B Lavy, A Polishchuk, I Levy, D Fakra, SC Pokroy, B Ilan, M AF Keren, Ray Mayzel, Boaz Lavy, Adi Polishchuk, Iryna Levy, Davide Fakra, Sirine C. Pokroy, Boaz Ilan, Micha TI Sponge-associated bacteria mineralize arsenic and barium on intracellular vesicles SO NATURE COMMUNICATIONS LA English DT Article ID HEAVY-METALS; DESERT; WATER; SOIL AB Arsenic and barium are ubiquitous environmental toxins that accumulate in higher trophic-level organisms. Whereas metazoans have detoxifying organs to cope with toxic metals, sponges lack organs but harbour a symbiotic microbiome performing various functions. Here we examine the potential roles of microorganisms in arsenic and barium cycles in the sponge Theonella swinhoei, known to accumulate high levels of these metals. We show that a single sponge symbiotic bacterium, Entotheonella sp., constitutes the arsenic- and barium-accumulating entity within the host. These bacteria mineralize both arsenic and barium on intracellular vesicles. Our results indicate that Entotheonella sp. may act as a detoxifying organ for its host. C1 [Keren, Ray; Mayzel, Boaz; Lavy, Adi; Ilan, Micha] Tel Aviv Univ, George S Wise Fac Life Sci, Dept Zool, IL-69978 Tel Aviv, Israel. [Polishchuk, Iryna; Levy, Davide; Pokroy, Boaz] Technion Israel Inst Technol, Fac Mat Engn, IL-32000 Haifa, Israel. [Polishchuk, Iryna; Levy, Davide; Pokroy, Boaz] Technion Israel Inst Technol, Russell Berrie Nanotechnol Inst, IL-32000 Haifa, Israel. [Fakra, Sirine C.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Keren, R (reprint author), Tel Aviv Univ, George S Wise Fac Life Sci, Dept Zool, IL-69978 Tel Aviv, Israel. EM mr.ray.keren@gmail.com RI levy, davide/B-6699-2011 OI levy, davide/0000-0002-8018-4836 FU Israel Science Foundation [957/14]; Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231]; Fellowship of the Argentina PhD Honors Program of the Smolarz Family; Israeli Ministry of Science, Technology and Space FX The authors would like to acknowledge the Interuniversity Institute, Eilat and its staff for the ongoing support and use of their facilities. We thank Y. Zilberstein for assistance with confocal microscope; L. Amitai and A. Brener for assistance with SEM-EDS; B-nano for use of their airSEM; T. Cohen-Hyams for assistance with FIB; Y. Kauffmann for assistance with TEM; B. Wozniak for assistance and consultation for ICP-MS and IC-ICP-MS; E. Shimoni for assistance with cryo-SEM and TEM; S. G. Wolf for cryopreservation of Entotheonella sp.; M. A. Marcus for support and the Advanced Light Source for provision of beamtime; J. Piel and J.F. Banfield for constructive criticism and advice during the course of this work. The study has been partially supported by the following institutions and grants; Israel Science Foundation (grant number 957/14). The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. We are also indebted to the ESRF (ID22), and specifically to A. Fitch, for the support in operating the high-resolution x-ray powder diffraction beamline. R. K. was supported by the Fellowship of the Argentina PhD Honors Program of the Smolarz Family. A.L. was supported by an Eshkol scholarship from the Israeli Ministry of Science, Technology and Space. NR 64 TC 0 Z9 0 U1 5 U2 5 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 24 PY 2017 VL 8 AR 14393 DI 10.1038/ncomms14393 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL5EP UT WOS:000394644700001 PM 28233852 ER PT J AU Park, SY Kumar, A Rabe, KM AF Park, Se Young Kumar, Anil Rabe, Karin M. TI Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices SO PHYSICAL REVIEW LETTERS LA English DT Article ID GENERALIZED GRADIENT APPROXIMATION; AUGMENTED-WAVE METHOD; THIN-FILMS; MULTIFUNCTIONAL MATERIALS; OXIDE HETEROSTRUCTURES; POLARIZATION; PEROVSKITES; INTERFACES; PHYSICS; LAVO3 AB The structure and properties of the 1:1 superlattice of LaVO3 and SrVO3 are investigated with a first-principles density-functional-theory-plus-U (DFT + U) method. The lowest energy states are antiferro-magnetic charge-ordered Mott-insulating phases. In one of these insulating phases, layered charge ordering combines with the layered La/Sr cation ordering to produce a polar structure with a large nonzero spontaneous polarization normal to the interfaces. This polarization, comparable to that of conventional ferroelectrics, is produced by electron transfer between the V3+ and V4+ layers. The energy of this normal-polarization state relative to the ground state is only 3 meV per vanadium. Under tensile strain, this energy difference can be further reduced, suggesting that the normal-polarization state can be induced by an electric field applied normal to the superlattice layers, yielding an antiferroelectric double-hysteresis loop. If the system does not switch back to the ground state on removal of the field, a ferroelectric-type hysteresis loop could be observed. C1 [Park, Se Young; Kumar, Anil; Rabe, Karin M.] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA. [Kumar, Anil] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Park, SY (reprint author), Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA. EM park.seyoung@berkeley.edu FU ONR [N00014-11-1-0666, N00014-14-1-0613] FX We thank C. Dreyer, R. Engel-Herbert, V. Gopalan, D. R. Hamann, H. N. Lee, J. Liu, B. Monserrat, D. Vanderbilt, M. Ye, and Y. Zhou, for valuable discussion. First-principles calculations were performed on the Rutgers University Parallel Computer (RUPC) cluster. This work is supported by ONR N00014-11-1-0666 and ONR N00014-14-1-0613. NR 50 TC 0 Z9 0 U1 8 U2 8 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 24 PY 2017 VL 118 IS 8 AR 087602 DI 10.1103/PhysRevLett.118.087602 PG 5 WC Physics, Multidisciplinary SC Physics GA EL5NV UT WOS:000394668700013 ER PT J AU Pastor, E Le Formal, F Mayer, MT Tilley, SD Francas, L Mesa, CA Gratzel, M Durrant, JR AF Pastor, Ernest Le Formal, Florian Mayer, Matthew T. Tilley, S. David Francas, Laia Mesa, Camilo A. Gratzel, Michael Durrant, James R. TI Spectroelectrochemical analysis of the mechanism of (photo)electrochemical hydrogen evolution at a catalytic interface SO NATURE COMMUNICATIONS LA English DT Article ID TRANSFER RATE CONSTANTS; FREE-ENERGY DEPENDENCE; ELECTRON-TRANSFER; ABSORPTION-SPECTROSCOPY; MOLECULAR CATALYSTS; OXIDE ELECTRODES; CHARGE-TRANSFER; H-2 PRODUCTION; ELECTROCATALYSIS; RUO2 AB Multi-electron heterogeneous catalysis is a pivotal element in the ( photo) electrochemical generation of solar fuels. However, mechanistic studies of these systems are difficult to elucidate by means of electrochemical methods alone. Here we report a spectro-electrochemical analysis of hydrogen evolution on ruthenium oxide employed as an electrocatalyst and as part of a cuprous oxide-based photocathode. We use optical absorbance spectroscopy to quantify the densities of reduced ruthenium oxide species, and correlate these with current densities resulting from proton reduction. This enables us to compare directly the catalytic function of dark and light electrodes. We find that hydrogen evolution is second order in the density of active, doubly reduced species independent of whether these are generated by applied potential or light irradiation. Our observation of a second order rate law allows us to distinguish between the most common reaction paths and propose a mechanism involving the homolytic reductive elimination of hydrogen. C1 [Pastor, Ernest; Le Formal, Florian; Francas, Laia; Mesa, Camilo A.; Durrant, James R.] Imperial Coll London, Dept Chem, South Kensington Campus, London SW7 2AZ, England. [Mayer, Matthew T.; Tilley, S. David; Gratzel, Michael] Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Sci & Ingn Chim, Stn 6, CH-1015 Lausanne, Switzerland. [Pastor, Ernest] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, One Cyclotron Rd, Berkeley, CA 94720 USA. [Le Formal, Florian] Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, Lab Mol Engn Optoelect Nanomat, Stn 6, CH-1015 Lausanne, Switzerland. [Tilley, S. David] Univ Zurich, Dept Chem, Winterthurerstr 190, CH-8057 Zurich, Switzerland. RP Durrant, JR (reprint author), Imperial Coll London, Dept Chem, South Kensington Campus, London SW7 2AZ, England. EM j.durrant@imperial.ac.uk OI Mayer, Matthew/0000-0001-5379-2775; Francas Forcada, Laia/0000-0001-9171-6247 FU European Research Council [291482]; Swiss National Science Foundation [140709]; Swiss Federal Office for Energy [SI/500090-03]; EU [658270]; EPSRC FX We gratefully acknowledge financial support from the European Research Council (project Intersolar 291482), Swiss National Science Foundation (project: 140709), Swiss Federal Office for Energy (project: PECHouse 3, contract number SI/500090-03). L.F. thanks the EU for a Marie Curie fellowship (658270). E.P. also thanks the EPSRC for a DTP scholarship. NR 43 TC 0 Z9 0 U1 28 U2 28 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 24 PY 2017 VL 8 AR 14280 DI 10.1038/ncomms14280 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL5EA UT WOS:000394643200001 PM 28233785 ER PT J AU Johnson, AM Kim, H Ralph, J Mansfield, SD AF Johnson, Amanda M. Kim, Hoon Ralph, John Mansfield, Shawn D. TI Natural acetylation impacts carbohydrate recovery during deconstruction of Populus trichocarpa wood SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Article DE Acetate; Acetyl group; Xylan; Pretreatment; Biorefinery; Advanced biofuels ID PLANT-CELL WALL; HARDWOOD PREHYDROLYSIS; ENZYMATIC-HYDROLYSIS; ARABIDOPSIS-THALIANA; ACID PRETREATMENT; CORN STOVER; ASPEN WOOD; BIRCH WOOD; XYLAN; AUTOHYDROLYSIS AB Background: Significant variation in the inherent degree of acetylation naturally exists in the xylem cell walls of Populus trichocarpa. During pretreatment, endogenous acetate hydrolyzes to acetic acid that can subsequently catalyze the breakdown of poplar wood, increasing the efficiency of biomass pretreatment. Results: Poplar genotypes varying in cell wall composition were pretreated in 0.3% H2SO4 in non-isothermal batch reactors. Acetic acid released from the wood was positively related to sugar release during pretreatment (R >= 0.9), and inversely proportional to the lignin content of the poplar wood (R = 0.6). Conclusion: There is significant variation in wood chemistry among P. trichocarpa genotypes. This study elucidated patterns of cell wall deconstruction and clearly links carbohydrate solubilization to acetate release. Tailoring biomass feedstocks for acetate release could enhance pretreatment efficiencies. C1 [Johnson, Amanda M.; Mansfield, Shawn D.] Univ British Columbia, Dept Wood Sci, Fac Forestry, Vancouver, BC, Canada. [Kim, Hoon; Ralph, John] Univ Wisconsin, Dept Biochem, 420 Henry Mall, Madison, WI 53705 USA. [Kim, Hoon; Ralph, John; Mansfield, Shawn D.] Wisconsin Energy Inst, Dept Energy, Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. RP Mansfield, SD (reprint author), Univ British Columbia, Dept Wood Sci, Fac Forestry, Vancouver, BC, Canada.; Mansfield, SD (reprint author), Wisconsin Energy Inst, Dept Energy, Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. EM shawn.mansfield@ubc.ca FU Natural Sciences and Engineering Research Council of Canada NSERC-CREATE; NSERC Discovery Grant [238354-2012]; DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX This work was supported by the Natural Sciences and Engineering Research Council of Canada NSERC-CREATE supporting AMJ and SDM, and a NSERC Discovery Grant (# 238354-2012) held by SDM. HK, JR, SDM were funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). NR 68 TC 0 Z9 0 U1 0 U2 0 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD FEB 23 PY 2017 VL 10 AR 48 DI 10.1186/s13068-017-0734-z PG 12 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EN0LZ UT WOS:000395702800002 PM 28250816 ER PT J AU Aaboud, M Aad, G Abbott, B Abdallah, J Abdinov, O Abeloos, B Abidi, SH AbouZeid, OS Abraham, NL Abramowicz, H Abreu, H Abreu, R Abulaiti, Y Acharya, BS Adachi, S Adamczyk, L Adams, DL Adelman, J Adye, T Affolder, AA Agatonovic-Jovin, T Agheorghiesei, C Aguilar-Saavedra, JA Ahlen, SP Ahmadov, F Aielli, G Akatsuka, S Akerstedt, H Aring;kesson, TPA Akimov, AV Alberghi, GL Albert, J Verzini, MJA Aleksa, M Aleksandrov, IN Alexa, C Alexander, G Alexopoulos, T Alhroob, M Ali, B Aliev, M Alimonti, G Alison, J Alkire, SP Allbrooke, BMM Allen, BW Allport, P Aloisio, A Alonso, A Alonso, F Alpigiani, C Alshehri, AA Alstaty, M Gonzalez, BA Piqueras, DA Alviggi, MG Amadio, BT Amaral Coutinho, Y Amelung, C Amidei, D Amor Dos Santos, SP Amorim, A Amoroso, S Amundsen, G Anastopoulos, C Ancu, LS Andari, N Andeen, T Anders, CF Anders, JK Anderson, KJ Andreazza, A Andrei, V Angelidakis, S Angelozzi, I Angerami, A Anghinolfi, F Anisenkov, AV Anjos, N Annovi, A Antel, C Antonelli, M Antonov, A Antrim, DJ Anulli, F Aoki, M Aperio Bella, L Arabidze, G Arai, Y Araque, JP Araujo Ferraz, V Arce, ATH Arduh, FA Arguin, JF Argyropoulos, S Arik, M Armbruster, AJ Armitage, LJ Arnaez, O Arnold, H Arratia, M Arslan, O Artamonov, A Artoni, G Artz, S Asai, S Asbah, N Ashkenazi, A Aring;sman, B Asquith, L Assamagan, K Astalos, R Atkinson, M Atlay, NB Augsten, K Avolio, G Axen, B Ayoub, MK Azuelos, G Baas, AE Baca, MJ Bachacou, H Bachas, K Backes, M Backhaus, M Bagiacchi, P Bagnaia, P Baines, JT Bajic, M Baker, OK Baldin, EM Balek, P Balestri, T Balli, F Balunas, WK Banas, E Banerjee, S Bannoura, AAE Barak, L Barberio, EL Barberis, D Barbero, M Barillari, T Barisits, MS Barklow, T Barlow, N Barnes, SL Barnett, B Barnett, R Barnovska-Blenessy, Z Baroncelli, A Barone, G Barr, A Barranco Navarro, L Barreiro, F Barreiro Guimares da Costa, J Bartoldus, R Barton, A Bartos, P Basalaev, A Bassalat, A Bates, R Batista, S Batley, J Battaglia, M Bauce, M Bauer, F Bawa, H Beacham, J Beattie, M Beau, T Beauchemin, P Bechtle, P Beck, H Becker, K Becker, M Beckingham, M Becot, C Beddall, A Beddall, A Bednyakov, V Bedognetti, M Bee, CP Beemster, LJ Beermann, TA Begel, M Behr, JK Bell, AS Bella, G Bellagamba, L Bellerive, A Bellomo, M Belotskiy, K Beltramello, O Belyaev, NL Benary, O Benchekroun, D Bender, M Bendtz, K Benekos, N Benhammou, Y Benhar Noccioli, E Benitez, J Benjamin, DP Benoit, M Bensinger, JR Bentvelsen, S Beresford, L Beretta, M Berge, D Bergeaas Kuutmann, E Berger, N Beringer, J Berlendis, S Bernard, NR Bernardi, G Bernius, C Bernlochner, FU Berry, T Berta, P Bertella, C Bertoli, G Bertolucci, F Bertram, I Bertsche, C Bertsche, D Besjes, GJ Bessidskaia Bylund, O Bessner, M Besson, N Betancourt, C Bethani, A Bethke, S Bevan, AJ Bianchi, RM 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Woudstra, M. J. Wozniak, K. W. Wu, M. Wu, M. Wu, S. L. Wu, X. Wu, Y. Wyatt, T. R. Wynne, B. M. Xella, S. Xi, Z. Xia, L. Xu, D. Xu, L. Yabsley, B. Yacoob, S. Yamaguchi, D. Yamaguchi, Y. Yamamoto, A. Yamamoto, S. Yamanaka, T. Yamauchi, K. Yamazaki, Y. Yan, Z. Yang, H. Yang, H. Yang, Y. Yang, Z. Yao, W-M. Yap, Y. C. Yasu, Y. Yatsenko, E. Wong, K. H. Yau Ye, J. Ye, S. Yeletskikh, I. Yildirim, E. Yorita, K. Yoshida, R. Yoshihara, K. Young, C. Young, C. J. S. Youssef, S. Yu, D. R. Yu, J. Yu, J. Yuan, L. Yuen, S. P. Y. Yusuff, I. Zabinski, B. Zacharis, G. Zaidan, R. Zaitsev, A. M. Zakharchuk, N. Zalieckas, J. Zaman, A. Zambito, S. Zanzi, D. Zeitnitz, C. Zeman, M. Zemla, A. Zeng, J. C. Zeng, Q. Zenin, O. Zenis, T. Zerwas, D. Zhang, D. Zhang, F. Zhang, G. Zhang, H. Zhang, J. Zhang, L. Zhang, L. Zhang, M. Zhang, R. Zhang, R. Zhang, X. Zhang, Y. Zhang, Z. Zhao, X. Zhao, Y. Zhao, Z. Zhemchugov, A. Zhong, J. Zhou, B. Zhou, C. Zhou, L. Zhou, M. Zhou, M. Zhou, N. Zhu, C. G. Zhu, H. Zhu, J. Zhu, Y. Zhuang, X. Zhukov, K. Zibell, A. Zieminska, D. Zimine, N. I. Zimmermann, C. Zimmermann, S. Zinonos, Z. Zinser, M. Ziolkowski, M. Zivkovic, L. Zobernig, G. Zoccoli, A. zur Nedden, M. Zwalinski, L. CA ATLAS Collaboration TI Measurements of top-quark pair to Z-boson cross-section ratios at root s=13, 8, 7 TeV with the ATLAS detector SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Hadron-Hadron scattering (experiments) ID PARTON DISTRIBUTIONS; HADRON COLLIDERS; QCD ANALYSIS; PLUS PLUS; RESUMMATION; DECAY; LHC AB Ratios of top-quark pair to Z-boson cross sections measured from proton-proton-collisions at the LHC centre-of-mass energies of root S = 13 TeV, 8 TeV, and 7 TeV are presented by the ATLAS Collaboration. Single ratios, at a given root S for the two processes and at different root S , for each process, as well as double ratios of the two processes at different root S , are evaluated. The ratios are constructed using previously published ATLAS measurements of the t (t) over bar and Z-boson production cross sections, corrected to a common phase space where required, and a new analysis of Z -> l(+)l(-) where l = e, mu at root S = 13 TeV performed with data collected in 2015 with an integrated luminosity of 3.2 fb(-1). Correlations of systematic uncertainties are taken into account when evaluating the uncertainties in the ratios. The correlation model is also used to evaluate the combined cross section of the Z -> e (+) e (-) and the Z -> mu (+) mu (-) channels for each value. The results are compared to calculations performed at next-to-next-to-leading-order accuracy using recent sets of parton distribution functions. The data demonstrate significant power to constrain the gluon distribution function for the Bjorken-x values near 0.1 and the light-quark sea for x < 0.02. C1 [Jackson, P.; Lee, L.; Petridis, A.; White, M. 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[Chen, S.; Wang, C.; Zhang, H.] Nanjing Univ, Dept Phys, Nanjing, Jiangsu, Peoples R China. [Buzatu, A.; Chen, X.; Xia, L.; Zhou, N.] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China. [Barnovska-Blenessy, Z.; Gao, J.; Geng, C.; Guo, Y.; Han, L.; Hu, Q.; Jiang, Y.; Li, B.; Li, C.; Liu, J. B.; Liu, M.; Liu, Y. L.; Liu, Y.; Peng, H.; Song, H. Y.; Wang, W.; Zhang, G.; Zhang, L.; Zhang, R.; Zhao, Z.; Zhu, Y.] Univ Sci & Technol China, Dept Modern Phys, Hefei, Anhui, Peoples R China. [Du, Y.; Feng, C.; Liu, J.; Ma, L. L.; Ma, Y.; Wang, C.; Zhang, X.; Zhao, Y.; Zhu, C. G.] Shandong Univ, Sch Phys, Jinan, Shandong, Peoples R China. [Bret, M. Cano; Guo, J.; Hu, S.; Kondrashova, N.; Li, L.; Yang, H.] Minist Educ, Dept Phys & Astron, Key Lab Particle Phys Astrophys & Cosmol, Shanghai, Peoples R China. [Bret, M. Cano; Guo, J.; Hu, S.; Kondrashova, N.; Li, L.; Yang, H.] Shanghai Jiao Tong Univ, Shanghai Key Lab Particle Phys & Cosmol, Shanghai, Peoples R China. [Boumediene, D.; Busato, E.; Calvet, D.; Calvet, S.; Chomont, A. R.; Donini, J.; Ganguly, S.; Gris, Ph.; Madar, R.; Pallin, D.; Saez, S. M. Romano; Santoni, C.] Univ Blaise Pascal, Univ Clermont Auvergne, CNRS, Lab Phys Corpusculaire,IN2P3, Clermont Ferrand, France. [Alkire, S. P.; Angerami, A.; Brooijmans, G.; Carbone, R. M.; Clark, M. R.; Cole, B.; Derue, F.; Havener, L. B.; Hughes, E. W.; Iordanidou, K.; Klein, M. H.; Mohapatra, S.; Ochoa, I.; Parsons, J. A.; Smith, M. N. K.; Smith, R. W.; Tuts, P. M.; Wang, T.] Columbia Univ, Nevis Lab, Irvington, NY USA. [Alonso, A.; Bajic, M.; Besjes, G. J.; Dam, M.; Galster, G.; Hansen, J. B.; Hansen, J. D.; Hansen, P. H.; Monk, J.; Pedersen, L. E.; Petersen, T. C.; Stark, S. H.; Wiglesworth, C.; Xella, S.] Univ Copenhagen, Niels Bohr Inst, Copenhagen, Denmark. [Cairo, V. M.; Callea, G.; Capua, M.; Del Gaudio, M.; La Rotonda, L.; Mastroberardino, A.; Palazzo, S.; Policicchio, A.; Salvatore, D.; Scarfone, V.; Schioppa, M.; Tassi, E.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Grp Collegato Cosenza, Arcavacata Di Rende, Italy. [Cairo, V. M.; Callea, G.; Capua, M.; Del Gaudio, M.; La Rotonda, L.; Mastroberardino, A.; Palazzo, S.; Policicchio, A.; Salvatore, D.; Scarfone, V.; Schioppa, M.; Tassi, E.] Univ Calabria, Dipartmento Fis, Arcavacata Di Rende, Italy. [Adamczyk, L.; Bold, T.; Dabrowski, W.; Gach, G. P.; Grabowska-Bold, I.; Janus, P. A.; Kisielewska, D.; Koperny, S.; Kowalski, T. Z.; Kremer, J. A.; Mindur, B.; Przybycien, M.; Zemla, A.] AGH Univ Sci & Technol, Fac Phys & Appl Comp Sci, Krakow, Poland. [Palka, M.; Richter-Was, E.] Jagiellonian Univ, Marian Smoluchowski Inst Phys, Krakow, Poland. [Banas, E.; de Renstrom, P. A. Bruckman; Burka, K.; Chwastowski, J. J.; Derendarz, D.; Godlewski, J.; Kaczmarska, A.; Knapik, J.; Korcyl, K.; Kowalewska, A. B.; Malecki, Pa.; Olszewski, A.; Olszowska, J.; Stanecka, E.; Staszewski, R.; Trzebinski, M.; Trzupek, A.; Wolter, M. W.; Wosiek, B. K.; Wozniak, K. W.; Zabinski, B.] Polish Acad Sci, Inst Nucl Phys, Krakow, Poland. [Gupta, R.; Hetherly, J. W.; Kama, S.; Kehoe, R.; Sekula, S. J.; Stroynowski, R.; Varol, T.; Ye, J.; Zhao, X.; Zhou, L.] Southern Methodist Univ, Dept Phys, Dallas, TX 75275 USA. [Izen, J. M.; Leyton, M.; Meirose, B.; Reeves, K.] Univ Texas Dallas, Dept Phys, Richardson, TX 75083 USA. [Behr, J. K.; Bertsche, C.; Bessner, M.; Bloch, I.; Brendlinger, K.; Britzger, D.; Daubney, T.; David, C.; Deterre, C.; Cornell, S. Diez; Dutta, B.; Dyndal, M.; Eckardt, C.; Ferrando, J.; Filipuzzi, M.; Flaschel, N.; Bravo, A. Gascon; Gasnikova, K.; Glazov, A.; Gregor, I. M.; Haleem, M.; Hamnett, P. G.; Heim, S.; Heinemann, B.; Hiller, K. H.; Howarth, J.; Keller, J. S.; Kuhl, T.; Lobodzinska, E. M.; Lohwasser, K.; Madsen, A.; Monig, K.; Garcia, R. F. Naranjo; Naumann, T.; O'Rourke, A. A.; Parker, K. A.; Peschke, R.; Peters, K.; Pirumov, H.; Poley, A.; Queitsch-Maitland, M.; Rauch, D. M.; Robinson, J. E. M.; Schaefer, R.; Schmitt, S.; South, D.; Stanitzki, M. M.; Styles, N. A.; Tackmann, K.; Trofymov, A.; Vishwakarma, A.; Wang, J.; Zakharchuk, N.] DESY, Hamburg, Germany. [Behr, J. K.; Bertsche, C.; Bessner, M.; Bloch, I.; Brendlinger, K.; Britzger, D.; Daubney, T.; David, C.; Deterre, C.; Cornell, S. Diez; Dutta, B.; Dyndal, M.; Eckardt, C.; Ferrando, J.; Filipuzzi, M.; Flaschel, N.; Bravo, A. Gascon; Gasnikova, K.; Glazov, A.; Gregor, I. M.; Haleem, M.; Hamnett, P. G.; Heim, S.; Heinemann, B.; Hiller, K. H.; Howarth, J.; Keller, J. S.; Kuhl, T.; Lobodzinska, E. M.; Lohwasser, K.; Madsen, A.; Monig, K.; Garcia, R. F. Naranjo; Naumann, T.; O'Rourke, A. A.; Parker, K. A.; Peschke, R.; Peters, K.; Pirumov, H.; Poley, A.; Queitsch-Maitland, M.; Rauch, D. M.; Robinson, J. E. M.; Schaefer, R.; Schmitt, S.; South, D.; Stanitzki, M. M.; Styles, N. A.; Tackmann, K.; Trofymov, A.; Vishwakarma, A.; Wang, J.; Zakharchuk, N.] DESY, Zeuthen, Germany. [Burmeister, I.; Cinca, D.; Dette, K.; Erdmann, J.; Esch, H.; Gossling, C.; Homann, M.; Klingenberg, R.; Kroeninger, K.] Tech Univ Dortmund, Lehrstuhl Expt Phys 4, Dortmund, Germany. [Bittrich, C.; Duschinger, D.; Hauswald, L.; Kirchmeier, D.; Kobel, M.; Mader, W. F.; Novgorodova, O.; Siegert, F.; Socher, F.; Straessner, A.; Wahrmund, S.] Tech Univ Dresden, Inst Kern & Teilchenphys, Dresden, Germany. [Arce, A. T. H.; Benjamin, D. P.; Bjergaard, D. M.; Bocci, A.; Goshaw, A. T.; Kajomovitz, E.; Kotwal, A.; Kruse, M. C.; Li, L.; Li, S.; Oh, S. H.] Duke Univ, Dept Phys, Durham, NC 27706 USA. [Bristow, T. M.; Clark, P. J.; Dias, F. A.; Walls, F. M. Garay; Glaysher, P. C. F.; Harrington, R. D.; Hasib, A.; Hoad, X.; Leonidopoulos, C.; Martin, V. J.; Mijovic, L.; Mills, C.; Pino, S. A. Olivares; Washbrook, A.; Wynne, B. M.] Univ Edinburgh, Sch Phys & Astron, SUPA, Edinburgh, Midlothian, Scotland. [Antonelli, M.; Beretta, M.; Bilokon, H.; Chiarella, V.; Curatolo, M.; Esposito, B.; Gatti, C.; Laurelli, P.; Maccarrone, G.; Mancini, G.; Sansoni, A.; Testa, M.; Vilucchi, E.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Arnold, H.; Betancourt, C.; Boehler, M.; Buehrer, F.; Burgard, C. D.; Buscher, D.; Cardillo, F.; Coniavitis, E.; Consorti, V.; Dang, N. P.; Dao, V.; Di Simone, A.; Gonella, G.; Herten, G.; Hirose, M.; Jakobs, K.; Javurek, T.; Javurkova, M.; Jenni, P.; Klapdor-kleingrothaus, T.; Koeneke, K.; Kopp, A. K.; Kuehn, S.; Landgraf, U.; Luedtke, C.; Mogg, P.; Nagel, M.; Parzefall, U.; Ronzani, M.; Rosbach, K.; Ruhr, F.; Rurikova, Z.; Sammel, D.; Schillo, C.; Schnoor, U.; Schumacher, M.; Sommer, P.; Ta, D.; Temming, K. K.; Tornambe, P.; Tsiskaridze, V.; Weiser, C.; Zhang, L.] Albert Ludwigs Univ, Fak Mathemat & Phys, Freiburg, Germany. [Ancu, L. S.; Benoit, M.; Bilbao De Mendizabal, J.; Calace, N.; Chatterjee, A.; Clark, A.; Coccaro, A.; Delitzsch, C. M.; della Volpe, D.; Ferrere, D.; Golling, T.; Gonzalez-Sevilla, S.; Gramling, J.; Iacobucci, G.; Katre, A.; Khoo, T. J.; Lanfermann, M. C.; Lionti, A. E.; Marceca, G.; March, L.; Mermod, P.; Nackenhorst, O.; Paolozzi, L.; Ristic, B.; Schramm, S.; Sfyrla, A.; Wu, X.] Univ Geneva, Dept Phys Nucl & Corpusculaire, Geneva, Switzerland. [Barberis, D.; Darbo, G.; Favareto, A.; Gagliardi, G.; Gaudiello, A.; Gemme, C.; Guido, E.; Lapertosa, A.; Miglioranzi, S.; Morettini, P.; Oide, H.; Osculati, B.; Parodi, F.; Passaggio, S.; Rossi, L. P.; Sannino, M.; Schiavi, C.; Varni, C.] Ist Nazl Fis Nucl, Sez Genova, Genoa, Italy. [Barberis, D.; Favareto, A.; Gagliardi, G.; Gaudiello, A.; Guido, E.; Lapertosa, A.; Miglioranzi, S.; Oide, H.; Osculati, B.; Parodi, F.; Sannino, M.; Schiavi, C.; Varni, C.] Univ Genoa, Dipartimento Fis, Genoa, Italy. [Jejelava, J.; Tskhadadze, E. G.] Iv Javakhishvili Tbilisi State Univ, E Andronikashvili Inst Phys, Tbilisi, Rep of Georgia. [Djobava, T.; Durglishvili, A.; Khubua, J.; Mosidze, M.] Tbilisi State Univ, Inst High Energy Phys, Tbilisi, Rep of Georgia. [Duren, M.; Gul, U.; Heinz, C.; Kreutzfeldt, K.; Stenzel, H.] Justus Liebig Univ Giessen, Inst Phys 2, Giessen, Germany. [Alshehri, A. A.; Bates, R. L.; Blue, A.; Boutle, S. K.; Breaden Madden, W. D.; Britton, D.; Buckley, A. G.; Bussey, P.; Buttar, C. M.; Crawley, S. J.; D'Auria, S.; Doyle, A. T.; Duncan, A. K.; Mullen, P.; O'Shea, V.; Owen, M.; Pollard, C. S.; Qin, G.; Quilty, D.; Ravenscroft, T.; Robson, A.; Denis, R. D. St.; Stewart, G. A.; Thompson, A. S.] Univ Glasgow, Sch Phys & Astron, SUPA, Glasgow, Lanark, Scotland. [Bindi, M.; Bisanz, T.; Blumenschein, U.; Brandt, G.; De Maria, A.; Drechsler, E.; Graber, L.; Grosse-Knetter, J.; Janus, M.; Kareem, M. J.; Kawamura, G.; Lai, S.; Lemmer, B.; Magradze, E.; Mantoani, M.; Mchedlidze, G.; Llacer, M. Moreno; Musheghyan, H.; Quadt, A.; Rieger, J.; Rosien, N. -A.; Rzehorz, G. F.; Shabalina, E.; Smith, J. W.; Stolte, P.; Veatch, J.; Weingarten, J.] Georg August Univ, Inst Phys 2, Gottingen, Germany. [Berlendis, S.; Bethani, A.; Camincher, C.; Collot, J.; Crepe-Renaudin, S.; Delsart, P. A.; Gabaldon, C.; Genest, M. H.; Gradin, P. O. J.; Hostachy, J. -Y.; Ledroit-Guillon, F.; Lleres, A.; Lucotte, A.; Malek, F.; Petit, E.; Stark, J.; Trocme, B.; Wu, M.] Univ Grenoble Alpes, CNRS, IN2P3, Lab Phys Subatom & Cosmol, Grenoble, France. [Chan, S. K.; Clark, B. L.; Di Petrillo, K. F.; Franklin, M.; Giromini, P.; Huth, J.; Ippolito, V.; Lazovich, T.; Mateos, D. Lopez; Morii, M.; Rogan, C. S.; Roloff, J.; Sun, S.; Tolley, E.; Tong, B.; Tuna, A. N.; Zambito, S.] Harvard Univ, Lab Particle Phys & Cosmol, Cambridge, MA 02138 USA. [Andrei, V.; Antel, C.; Baas, A. E.; Brandt, O.; Djuvsland, J. I.; Dunford, M.; Geisler, M. P.; Hanke, P.; Jongmanns, J.; Kluge, E. -E.; Lang, V. S.; Meier, K.; Zu Theenhausen, H. Meyer; Villar, D. I. Narrias; Sahinsoy, M.; Scharf, V.; Schultz-Coulon, H. -C.; Spieker, T. M.; Stamen, R.; Starovoitov, P.; Suchek, S.; Wessels, M.] Heidelberg Univ, Kirchhoff Inst Phys, Heidelberg, Germany. [Anders, C. F.; Ferreira de Lima, D. E.; Giulini, M.; Kolb, M.; Lisovyi, M.; Schaetzel, S.; Schoening, A.; Sosa, D.] Heidelberg Univ, Inst Phys, Heidelberg, Germany. [Kretz, M.; Kugel, A.] Heidelberg Univ, ZITI Inst Tech Informat, Mannheim, Germany. [Nagasaka, Y.] Hiroshima Inst Technol, Fac Appl Informat Sci, Hiroshima, Japan. [Bortolotto, V.; Chan, W. S.; Chan, Y. L.; Flores Castillo, L. R.; Lu, H.; Salvucci, A.; Tsang, K. W.; Tsui, K. M.] Chinese Univ Hong Kong, Dept Phys, Shatin, Hong Kong, Peoples R China. [Bortolotto, V.; Orlando, N.; Salvucci, A.; Tu, Y.] Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China. [Bortolotto, V.; Prokofiev, K.; Salvucci, A.] Hong Kong Univ Sci & Technol, Dept Phys, Kowloon, Hong Kong, Peoples R China. [Bortolotto, V.; Prokofiev, K.; Salvucci, A.] Hong Kong Univ Sci & Technol, Inst Adv Study, Kowloon, Hong Kong, Peoples R China. [Hsu, P. J.] Natl Tsing Hua Univ, Dept Phys, Taipei, Taiwan. [Calfayan, P.; Choi, K.; Evans, H.; Gagnon, P.; Johnson, C. A.; Kopeliansky, R.; Lammers, S.; Martinez, N. Lorenzo; Luehring, F.; Ogren, H.; Palacino, G.; Penwell, J.; Weinert, B.; Zieminska, D.] Indiana Univ, Dept Phys, Bloomington, IN USA. [Guenther, J.; Jansky, R.; Kneringer, E.; Lukas, W.] Leopold Franzens Univ, Inst Astro & Teilchenphys, Innsbruck, Austria. [Argyropoulos, S.; Benitez, J.; Mallik, U.] Univ Iowa, Iowa City, IA USA. [Chen, C.; Cochran, J.; De Lorenzi, F.; Jiang, H.; Pluth, D.; Yu, J.] Iowa State Univ, Dept Phys & Astron, Ames, IA USA. [Ahmadov, F.; Aleksandrov, I. N.; Bednyakov, V. A.; Boyko, I. R.; Budagov, I. A.; Chelkov, G. A.; Cheplakov, A.; Chizhov, M. V.; Dedovich, D. V.; Demichev, M.; Gongadze, A.; Gostkin, M. I.; Huseynov, N.; Javadov, N.; Karpov, S. N.; Karpova, Z. M.; Khramov, E.; Kruchonak, U.; Kukhtin, V.; Ladygin, E.; Lyubushkin, V.; Minashvili, I. A.; Mineev, M.; Peshekhonov, V. D.; Plotnikova, E.; Potrap, I. N.; Pozdnyakov, V.; Rusakovich, N. A.; Sadykov, R.; Sapronov, A.; Shiyakova, M.; Soloshenko, A.; Turchikhin, S.; Vinogradov, V. B.; Yeletskikh, I.; Zhemchugov, A.; Zimine, N. I.; Zivkovic, L.] JINR Dubna, Joint Inst Nucl Res, Dubna, Russia. [Aoki, M.; Arai, Y.; Hanagaki, K.; Honda, T.; Ikegami, Y.; Ikeno, M.; Iwasaki, H.; Kanzaki, J.; Kondo, T.; Kono, T.; Makida, Y.; Mizukami, A.; Nagai, R.; Nagano, K.; Nakamura, K.; Nozaki, M.; Odaka, S.; Okuyama, T.; Sasaki, O.; Suzuki, S.; Takubo, Y.; Tanaka, S.; Terada, S.; Tokushuku, K.; Tsuno, S.; Ueda, I.; Unno, Y.; Usui, J.; Yamamoto, A.; Yasu, Y.] High Energy Accelerator Res Org, KEK, Tsukuba, Ibaraki, Japan. [Chen, Y.; Hasegawa, M.; Kido, S.; Kurashige, H.; Maeda, J.; Ochi, A.; Adam, E. Romero; Shimizu, S.; Tanioka, R.; Yamazaki, Y.; Yuan, L.] Kobe Univ, Grad Sch Sci, Kobe, Hyogo, Japan. [Akatsuka, S.; Kunigo, T.; Monden, R.; Noguchi, Y.; Sumida, T.; Tashiro, T.] Kyoto Univ, Fac Sci, Kyoto, Japan. [Takashima, R.] Kyoto Univ, Kyoto, Japan. [Kawagoe, K.; Oda, S.; Otono, H.; Shirabe, S.; Tojo, J.] Kyushu Univ, Dept Phys, Fukuoka, Japan. [Verzini, M. J. Alconada; Alonso, F.; Arduh, F. A.; Hoya, J.; Monticelli, F.; Wahlberg, H.] Univ Nacl La Plata, Inst Fis La Plata, La Plata, Buenos Aires, Argentina. [Verzini, M. J. Alconada; Alonso, F.; Arduh, F. A.; Hoya, J.; Monticelli, F.; Wahlberg, H.] Consejo Nacl Invest Cient & Tecn, La Plata, Buenos Aires, Argentina. [Barton, A. E.; Beattie, M. D.; Bertram, I. A.; Borissov, G.; Bouhova-Thacker, E. V.; Dearnaley, W. J.; Fox, H.; Grimm, K.; Henderson, R. C. W.; Hughes, G.; Jones, R. W. L.; Kartvelishvili, V.; Long, R. E.; Love, P. A.; Muenstermann, D.; Parker, A. J.; Skinner, M. B.; Smizanska, M.; Walder, J.; Wharton, A. M.] Univ Lancaster, Dept Phys, Lancaster, England. [Aliev, M.; Bachas, K.; Chiodini, G.; Gorini, E.; Longo, L.; Primavera, M.; Reale, M.; Spagnolo, S.; Ventura, A.] Ist Nazl Fis Nucl, Sez Lecce, Lecce, Italy. [Aliev, M.; Bachas, K.; Chiodini, G.; Gorini, E.; Longo, L.; Primavera, M.; Reale, M.; Spagnolo, S.; Ventura, A.] Univ Salento, Dipartimento Matemat & Fis, Lecce, Italy. [Anders, J. K.; Burdin, S.; D'Onofrio, M.; Dervan, P.; Gao, Y.; Gwilliam, C. B.; Hayward, H. S.; Jones, T. J.; King, B. T.; Klein, M.; Klein, U.; Kretzschmar, J.; Laycock, P.; Lehan, A.; Maxfield, S. J.; Mehta, A.; Meng, L.; Readioff, N. P.; Rompotis, N.; Vossebeld, J. H.] Univ Liverpool, Oliver Lodge Lab, Liverpool, Merseyside, England. [Cindro, V.; Filipcic, A.; Gorisek, A.; Kanjir, L.; Kerevan, B. P.; Kramberger, G.; Macek, B.; Mandic, I.; Mikuz, M.; Mukinja, M.; Sfiligoj, T.; Sokhrannyi, G.] Univ Ljubljana, Jozef Stefan Inst, Dept Expt Particle Phys, Ljubljana, Slovenia. [Cindro, V.; Filipcic, A.; Gorisek, A.; Kanjir, L.; Kerevan, B. P.; Kramberger, G.; Macek, B.; Mandic, I.; Mikuz, M.; Mukinja, M.; Sfiligoj, T.; Sokhrannyi, G.] Univ Ljubljana, Dept Phys, Ljubljana, Slovenia. [Armitage, L. J.; Bevan, A. J.; Bona, M.; Hays, J. M.; Landon, M. P. J.; Lewis, D.; Lloyd, S. L.; Morris, J. D.; Nooney, T.; Piccaro, E.; Rizvi, E.; Sandbach, R. L.] Queen Mary Univ London, Sch Phys & Astron, London, England. [Berry, T.; Boisvert, V.; Brooks, T.; Connelly, I. A.; Cowan, G.; Giannelli, M. Faucci; George, S.; Gibson, S. M.; Kempster, J. J.; Kilby, C. R.; Vazquez, J. G. Panduro; Pastore, Fr.; Savage, G.; Sowden, B. C.; Spano, F.; Teixeira-Dias, P.; Thomas-Wilsker, J.] Royal Holloway Univ London, Dept Phys, Surrey, England. [Aloisio, A.; Alonso, A.; Bell, A. S.; Butterworth, J. M.; Campanelli, M.; Christodoulou, V.; Cooper, B. D.; Davison, P.; Falla, R. J.; Freeborn, D.; Gregersen, K.; Grout, Z. J.; Ortiz, N. G. Gutierrez; Gutschow, C.; Hesketh, G. G.; Jiggins, S.; Konstantinidis, N.; Korn, A.; Kucuk, H.; Leney, K. J. C.; Martyniuk, A. C.; McClymont, L. I.; Mcfayden, J. A.; Nurse, E.; Richter, S.; Scanlon, T.; Sherwood, P.; Simmons, B.; Wardrope, D. R.; Waugh, B. M.] UCL, Dept Phys & Astron, London, England. [Calderini, G.; Greenwood, Z. D.; Grossi, G. C.; Jana, D. K.; Sawyer, L.; Wobisch, M.] Louisiana Tech Univ, Ruston, LA 71270 USA. [Beau, T.; Bernardi, G.; Bomben, M.; Crescioli, F.; De Cecco, S.; Demilly, A.; Francavilla, P.; Krasny, M. W.; Lacour, D.; Laforge, B.; Laplace, S.; Le Dortz, O.; Lefebvre, G.; Solis, A. Lopez; Luzi, P. M.; Malaescu, B.; Marchiori, G.; Nikolic-Audit, I.; Ocariz, J.; Pandini, C. E.; Pires, S.; Ridel, M.; Roos, L.; Trincaz-Duvoid, S.; Varouchas, D.; Yap, Y. C.] UPMC, Lab Phys Nucl & Hautes Energies, Paris, France. [Beau, T.; Bernardi, G.; Bomben, M.; Crescioli, F.; De Cecco, S.; Demilly, A.; Francavilla, P.; Krasny, M. W.; Lacour, D.; Laforge, B.; Laplace, S.; Le Dortz, O.; Lefebvre, G.; Solis, A. Lopez; Luzi, P. M.; Malaescu, B.; Marchiori, G.; Nikolic-Audit, I.; Ocariz, J.; Pandini, C. E.; Pires, S.; Ridel, M.; Roos, L.; Trincaz-Duvoid, S.; Varouchas, D.; Yap, Y. C.] Univ Paris Diderot, Paris, France. [Beau, T.; Bernardi, G.; Bomben, M.; Crescioli, F.; De Cecco, S.; Demilly, A.; Francavilla, P.; Krasny, M. W.; Lacour, D.; Laforge, B.; Laplace, S.; Le Dortz, O.; Lefebvre, G.; Solis, A. Lopez; Luzi, P. M.; Malaescu, B.; Marchiori, G.; Nikolic-Audit, I.; Ocariz, J.; Pandini, C. E.; Pires, S.; Ridel, M.; Roos, L.; Trincaz-Duvoid, S.; Varouchas, D.; Yap, Y. C.] CNRS, IN2P3, Paris, France. [Akesson, T. P. A.; Bocchetta, S. S.; Bryngemark, L.; Hedberg, V.; Jarlskog, G.; Kalderon, C. W.; Lytken, E.; Mjornmark, J. U.; Smirnova, O.; Viazlo, O.] Lund Univ, Fysiska Inst, Lund, Sweden. [Barreiro, F.; Lopez, S. Calvente; Cueto, A.; Del Peso, J.; Glasman, C.; Terron, J.] Univ Autonoma Madrid, Dept Fis Teor, C 15, Madrid, Spain. [Becker, M.; Bertella, C.; Blum, W.; Buscher, V.; Cuth, J.; Dudder, A. Chr.; Endner, O. C.; Ertel, E.; Fiedler, F.; Torregrosa, E. Fullana; Geisen, M.; Groh, S.; Heck, T.; Jakobi, K. B.; Kaluza, A.; Kleinknecht, K.; Lin, T. H.; Masetti, L.; Mattmann, J.; Moritz, S.; Pleskot, V.; Rave, S.; Reiss, A.; Schaeffer, J.; Schafer, U.; Schmitt, C.; Schmitz, S.; Schott, M.; Schuh, N.; Schulte, A.; Simioni, E.; Simon, M.; Tapprogge, S.; Urrejola, P.; Webb, S.; Yildirim, E.; Zimmermann, C.; Ziolkowski, M.] Johannes Gutenberg Univ Mainz, Inst Phys, Mainz, Germany. [Barnes, S. L.; Bielski, R.; Cox, B. E.; Da Via, C.; Dann, N. S.; Forcolin, G. T.; Forti, A.; Ponce, J. M. Iturbe; Li, X.; Loebinger, F. K.; Marsden, S. P.; Masik, J.; Menary, S. B.; Sanchez, F. J. Munoz; Neep, T. J.; Oh, A.; Ospanov, R.; Pater, J. R.; Peters, R. F. Y.; Pilkington, A. D.; Pin, A. W. J.; Price, D.; Qin, Y.; Raine, J. A.; Roberts, R. T.; Schweiger, H.; Shaw, S. M.; Tomlinson, L.; Watts, S.; Wilk, F.; Woudstra, M. J.; Wyatt, T. R.] Univ Manchester, Sch Phys & Astron, Manchester, Lancs, England. [Aad, G.; Alstaty, M.; Barbero, M.; Calandri, A.; Calvet, T. P.; Coadou, Y.; Diaconu, C.; Djama, F.; Ellajosyula, V.; Feligioni, L.; Hadef, A.; Hallewell, G. D.; Hubaut, F.; Kahn, S. J.; Knoops, E. B. F. G.; Le Guirriec, E.; Liu, K.; Madaffari, D.; Monnier, E.; Muanza, S.; Nagy, E.; Pralavorio, P.; Rodina, Y.; Rozanov, A.; Talby, M.; Theveneaux-Pelzer, T.; Torres, R. E. Ticse; Tisserant, S.; Toth, J.; Touchard, F.; Vacavant, L.; Wolff, R.] Aix Marseille Univ, CPPM, Marseille, France. [Aad, G.; Alstaty, M.; Barbero, M.; Calandri, A.; Calvet, T. P.; Coadou, Y.; Diaconu, C.; Djama, F.; Ellajosyula, V.; Feligioni, L.; Hadef, A.; Hallewell, G. D.; Hubaut, F.; Kahn, S. J.; Knoops, E. B. F. G.; Le Guirriec, E.; Liu, K.; Madaffari, D.; Monnier, E.; Muanza, S.; Nagy, E.; Pralavorio, P.; Rodina, Y.; Rozanov, A.; Talby, M.; Theveneaux-Pelzer, T.; Torres, R. E. Ticse; Tisserant, S.; Toth, J.; Touchard, F.; Vacavant, L.; Wolff, R.] CNRS, IN2P3, Marseille, France. [Bellomo, M.; Bernard, N. R.; Brau, B.; Dallapiccola, C.; Moyse, E. J. W.; Pais, P.; Pettersson, N. E.; Picazio, A.; Willocq, S.] Univ Massachusetts, Dept Phys, Amherst, MA 01003 USA. [Chuinard, A. J.; Corriveau, F.; Keyes, R. A.; Lefebvre, B.; Mantifel, R.; Prince, S.; Robertson, S. H.; Robichaud-Veronneau, A.; Stockton, M. C.; Stoebe, M.; Vachon, B.; Schroeder, T. Vazquez; Warburton, A.] McGill Univ, Dept Phys, Montreal, PQ, Canada. [Barberio, E. L.; Brennan, A. J.; Dawe, E.; Goldfarb, S.; Kubota, T.; Le, B.; McDonald, E. F.; McNamara, P. C.; Milesi, M.; Nuti, F.; Rados, P.; Scutti, F.; Spiller, L. A.; Taylor, G. N.; Taylor, P. T. E.; Ungaro, F. C.; Urquijo, P.; Volpi, M.; Zanzi, D.] Univ Melbourne, Sch Phys, Melbourne, Vic 3010, Australia. [Amidei, D.; Cheng, H. C.; Dai, T.; Diehl, E. B.; Edgar, R. C.; Feng, H.; Ferretti, C.; Fleischmann, P.; Guan, L.; Guo, W.; Levin, D.; Liu, H.; Lu, N.; Mc Kee, S. P.; McCarn, A.; Meng, X. T.; Neal, H. A.; Qian, J.; Schwarz, T. A.; Searcy, J.; Sekhon, K.; Siral, I.; Wu, Y.; Xi, Z.; Zhang, D.; Zhou, B.; Zhu, J.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Arabidze, G.; Brock, R.; Chegwidden, A.; De la Torre, H.; Farooque, T.; Fisher, W. C.; Halladjian, G.; Hauser, R.; Hayden, D.; Huston, J.; Pope, B. G.; Schoenrock, B. D.; Schwienhorst, R.; Willis, C.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Alimonti, G.; Andreazza, A.; Camplani, A.; Carminati, L.; Cavalli, D.; Citterio, M.; Costa, G.; Fanti, M.; Giugni, D.; Lari, T.; Lazzaroni, M.; Mandelli, L.; Manzoni, S.; Mazza, S. M.; Meroni, C.; Ragusa, F.; Ratti, M. G.; Resconi, S.; Shojaii, S.; Stabile, A.; Tartarelli, G. F.; Troncon, C.; Turra, R.; Perez, M. Villaplana] Ist Nazl Fis Nucl, Sez Milano, Milan, Italy. [Alimonti, G.; Andreazza, A.; Camplani, A.; Carminati, L.; Cavalli, D.; Citterio, M.; Costa, G.; Fanti, M.; Giugni, D.; Lari, T.; Lazzaroni, M.; Mandelli, L.; Manzoni, S.; Mazza, S. M.; Meroni, C.; Ragusa, F.; Ratti, M. G.; Resconi, S.; Shojaii, S.; Stabile, A.; Tartarelli, G. F.; Troncon, C.; Turra, R.; Perez, M. Villaplana] Univ Milan, Dipartimento Fis, Milan, Italy. [Harkusha, S.; Kulchitsky, Y.; Kurochkin, Y. A.; Tsiareshka, P. V.] Natl Acad Sci Belarus, B I Stepanov Inst Phys, Minsk, Byelarus. [Hrynevich, A.] Byelorussian State Univ, Res Inst Nucl Problems, Minsk, Byelarus. [Arguin, J-F.; Azuelos, G.; Billoud, T. R. V.; Dallaire, F.; Ducu, O. A.; Gagnon, L. G.; Gauthier, L.; Leroy, C.; Mochizuki, K.; Manh, T. Nguyen; Rezvani, R.; Saadi, D. Shoaleh] Univ Montreal, Grp Particle Phys, Montreal, PQ, Canada. [Akimov, A. V.; Gavrilenko, I. L.; Komar, A. A.; Mashinistov, R.; Nechaeva, P. Yu.; Shmeleva, A.; Snesarev, A. A.; Sulin, V. V.; Tikhomirov, V. O.; Zhukov, K.] Russian Acad Sci, PN Lebedev Phys Inst, Moscow, Russia. [Artamonov, A.; Gorbounov, P. A.; Khovanskiy, V.; Shatalov, P. B.; Tsukerman, I. I.] Inst Theoret & Expt Phys, Moscow, Russia. [Antonov, A.; Belotskiy, K.; Belyaev, N. L.; Bulekov, O.; Kantserov, V. A.; Krasnopevtsev, D.; Romaniouk, A.; Shulga, E.; Smirnov, S. Yu.; Smirnov, Y.; Soldatov, E. Yu.; Timoshenko, S.; Vorobev, K.] Natl Res Nucl Univ MEPhI, Moscow, Russia. [Boldyrev, A. S.; Gladilin, L. K.; Kramarenko, V. A.; Maevskiy, A.; Sivoklokov, S. Yu.; Smirnova, L. N.; Stapnes, S.] Moscow MV Lomonosov State Univ, DV Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Bender, M.; Biebel, O.; Bock, C.; Bogavac, D.; Chow, B. K. B.; Duckeck, G.; Flierl, B. M.; Hartmann, N. M.; Heinrich, J. J.; Hertenberger, R.; Hoenig, F.; Legger, F.; Lorenz, J.; Losel, P. J.; Maier, T.; Mann, A.; Mehlhase, S.; Meineck, C.; Mitrevski, J.; Mueller, R. S. P.; Rauscher, F.; Ruschke, A.; Schachtner, B. M.; Schaile, D.; Unverdorben, C.; Valderanis, C.; Walker, R.] Ludwig Maximilians Univ Munchen, Fak Phys, Munich, Germany. [Barillari, T.; Bethke, S.; Cortiana, G.; Ecker, K. M.; Flowerdew, M. J.; Giuliani, C.; Kiryunin, A. E.; Kluth, S.; Knue, A.; Koehler, N. M.; Kortner, O.; Kortner, S.; Kroha, H.; La Rosa, A.; Macchiolo, A.; Maier, A. A.; McCarthy, T. G.; Menke, S.; Mueller, F.; Nisius, R.; Nowak, S.; Oberlack, H.; Richter, R.; Rieck, P.; Salihagic, D.; Savic, N.; Schacht, P.; Schmidt-Sommerfeld, K. R.; Spettel, F.; Stonjek, S.; von der Schmitt, H.; Wildauer, A.; Zinser, M.] Max Planck Inst Phys & Astrophys, Werner Heisenberg Inst, Munich, Germany. [Fusayasu, T.; Shimojima, M.] Nagasaki Inst Appl Sci, Nagasaki, Japan. [Horii, Y.; Kawade, K.; Nakahama, Y.; Onogi, K.; Tomoto, M.; Wakabayashi, J.; Yamauchi, K.] Nagoya Univ, Grad Sch Sci, Nagoya, Aichi, Japan. [Horii, Y.; Kawade, K.; Nakahama, Y.; Onogi, K.; Tomoto, M.; Wakabayashi, J.; Yamauchi, K.] Nagoya Univ, Kobayashi Maskawa Inst, Nagoya, Aichi, Japan. [Aloisio, A.; Alviggi, M. G.; Canale, V.; Carlino, G.; Cirotto, F.; Conventi, F.; de Asmundis, R.; Della Pietra, M.; Di Donato, C.; Doria, A.; Izzo, V.; Merola, L.; Perrella, S.; Rossi, E.; Pineda, A. Sanchez; Sekhniaidze, G.] Ist Nazl Fis Nucl, Sez Napoli, Naples, Italy. [Aloisio, A.; Alviggi, M. G.; Canale, V.; Cirotto, F.; Di Donato, C.; Merola, L.; Perrella, S.; Rossi, E.; Pineda, A. Sanchez] Univ Naples Federico II, Dipartimento Fis, Naples, Italy. [Gorelov, I.; Hoeferkamp, M. R.; Mc Fadden, N. C.; Seidel, S. C.; Taylor, A. C.; Toms, K.] Univ New Mexico, Dept Phys & Astron, Albuquerque, NM 87131 USA. [Caron, S.; Colasurdo, L.; Croft, V.; De Groot, N.; Filthaut, F.; Galea, C.; Konig, A. C.; Nektarijevic, S.; Schouwenberg, J. F. P.; Strubig, A.] Radboud Univ Nijmegen, Inst Math Astrophys & Particle Phys, Nijmegen, Netherlands. [Angelozzi, I.; Bedognetti, M.; Beemster, L. J.; Bentvelsen, S.; Berge, D.; Bobbink, G. J.; Bos, K.; Brenner, L.; Bruni, L. S.; Butti, P.; Castelijn, R.; Castelli, A.; Colijn, A. P.; de Jong, P.; Deigaard, I.; Duda, D.; Ferrari, P.; Hartjes, F.; Hessey, N. P.; Igonkina, O.; Kluit, P.; Koffeman, E.; Mahlstedt, J.; Meyer, J.; Oussoren, K. P.; Sabato, G.; Salek, D.; Slawinska, M.; Valencic, N.; Van Den Wollenberg, W.; Van Der Deijl, P. C.; van der Graaf, H.; van Vulpen, I.; van Woerden, M. C.; Vankov, P.; Verkerke, W.; Vermeulen, J. C.; Vreeswijk, M.; Weits, H.; Williams, S.; Wolf, T. M. H.] Nikhef Natl Inst Subat Phys, Amsterdam, Netherlands. [Angelozzi, I.; Bedognetti, M.; Beemster, L. J.; Bentvelsen, S.; Berge, D.; Bobbink, G. J.; Bos, K.; Brenner, L.; Bruni, L. S.; Butti, P.; Castelijn, R.; Castelli, A.; Colijn, A. P.; de Jong, P.; Deigaard, I.; Duda, D.; Ferrari, P.; Hartjes, F.; Hessey, N. P.; Igonkina, O.; Kluit, P.; Koffeman, E.; Mahlstedt, J.; Meyer, J.; Oussoren, K. P.; Sabato, G.; Salek, D.; Slawinska, M.; Valencic, N.; Van Den Wollenberg, W.; Van Der Deijl, P. C.; van der Graaf, H.; van Vulpen, I.; van Woerden, M. C.; Vankov, P.; Verkerke, W.; Vermeulen, J. C.; Vreeswijk, M.; Weits, H.; Williams, S.; Wolf, T. M. H.] Univ Amsterdam, Amsterdam, Netherlands. [Adelman, J.; Brost, E.; Burghgrave, B.; Chakraborty, D.; Klimek, P.; Saha, P.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Anisenkov, A. V.; Baldin, E. M.; Bobrovnikov, V. S.; Bogdanchikov, A. G.; Buzykaev, A. R.; Kazanin, V. F.; Kharlamov, A. G.; Kharlamova, T.; Korol, A. A.; Maslennikov, A. L.; Maximov, D. A.; Peleganchuk, S. V.; Podberezko, P.; Rezanova, O. L.; Soukharev, A. M.; Talyshev, A. A.; Tikhonov, Yu. A.] RAS, Budker Inst Nucl Phys, SB, Novosibirsk, Russia. [Becot, C.; Bernius, C.; Cranmer, K.; Haas, A.; Heinrich, L.; Kaplan, B.; Karthik, K.; Konoplich, R.; Mincer, A. I.; Nemethy, P.; Neves, R. M.; Treado, C. 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M.; Torrence, E.; Wanotayaroj, C.; Whalen, K.; Winklmeier, F.] Univ Oregon, Ctr High Energy Phys, Eugene, OR 97403 USA. [Abeloos, B.; Ayoub, M. K.; Bassalat, A.; Bourdarios, C.; De Regie, J. B. De Vivie; Delgove, D.; Duflot, L.; Fayard, L.; Fournier, D.; Goudet, C. R.; Grivaz, J. -F.; Hariri, F.; Henrot-Versille, S.; Hrivnac, J.; Iconomidou-Fayard, L.; Kado, M.; Lounis, A.; Maiani, C.; Makovec, N.; Morange, N.; Nellist, C.; Petroff, P.; Poggioli, L.; Puzo, P.; Rousseau, D.; Rybkin, G.; Schaffer, A. C.; Serin, L.; Simion, S.; Tanaka, R.; Zerwas, D.; Zhang, Z.] Univ Paris Saclay, Univ Paris Sud, CNRS, LAL,IN2P3, Orsay, France. [Ishijima, N.; Nomachi, M.; Sugaya, Y.; Teoh, J. J.; Yamaguchi, Y.] Osaka Univ, Grad Sch Sci, Osaka, Japan. [Bugge, M. K.; Cameron, D.; Catmore, J. R.; Feigl, S.; Franconi, L.; Garonne, V.; Gjelsten, B. K.; Gramstad, E.; Morisbak, V.; Nilsen, J. K.; Ould-Saada, F.; Raddum, S.; Read, A. L.; Rohne, O.; Sandaker, H.; Serfon, C.; Strandlie, A.] Univ Oslo, Dept Phys, Oslo, Norway. [Artoni, G.; Backes, M.; Barr, A. J.; Becker, K.; Beresford, L.; Bortoletto, D.; Burr, J. T. P.; Cooper-Sarkar, A. M.; Ortuzar, M. Crispin; Fawcett, W. J.; Frost, J. A.; Gallas, E. J.; Giuli, F.; Gupta, S.; Gwenlan, C.; Hays, C. P.; Henderson, J.; Huffman, T. B.; Nagai, K.; Nickerson, R. B.; Norjoharuddeen, N.; Petrov, M.; Pickering, M. A.; Radescu, V.; Tseng, J. C-L.; Viehhauser, G. H. A.; Vigani, L.; Weidberg, A. R.; Zhong, J.] Univ Oxford, Dept Phys, Oxford, England. [Dondero, P.; Farina, E. M.; Fraternali, M.; Gaudio, G.; Introzzi, G.; Kourkoumeli-Charalampidi, A.; Lanza, A.; Livan, M.; Negri, A.; Polesello, G.; Rebuzzi, D. M.; Rimoldi, A.; Vercesi, V.] Ist Nazl Fis Nucl, Sez Pavia, Pavia, Italy. [Dondero, P.; Farina, E. M.; Fraternali, M.; Introzzi, G.; Kourkoumeli-Charalampidi, A.; Livan, M.; Negri, A.; Rebuzzi, D. M.; Rimoldi, A.] Univ Pavia, Dipartimento Fis, I-27100 Pavia, Italy. [Balunas, W. K.; Creager, R. A.; Dandoy, J. R.; Di Clemente, W. K.; Fletcher, R. R. M.; Haney, B.; Herwig, T. C.; Hines, E.; Kroll, J.; Lipeles, E.; Miguens, J. Machado; Meyer, C.; Mistry, K. P.; Reichert, J.; Resseguie, E. D.; Schaefer, L.; Thomson, E.; Vanguri, R.; Williams, H. H.; Yoshihara, K.] Univ Penn, Dept Phys, Philadelphia, PA 19104 USA. [Basalaev, A.; Ezhilov, A.; Fedin, O. L.; Gratchev, V.; Levchenko, M.; Maleev, V. P.; Naryshkin, I.; Ryabov, Y. F.; Schegelsky, V. A.; Solovyev, V.] BP Konstantinov Nucl Phys Inst, Natl Res Ctr Kurchatov Inst, St Petersburg, Russia. [Annovi, A.; Bertolucci, F.; Biesuz, N. V.; Cavasinni, V.; Chiarelli, G.; Del Prete, T.; Dell'Orso, M.; Donati, S.; Giannetti, P.; Leone, S.; Roda, C.; Scuri, F.; Sotiropoulou, C. L.; Spalla, M.; Volpi, G.] Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. [Annovi, A.; Bertolucci, F.; Biesuz, N. V.; Cavasinni, V.; Chiarelli, G.; Del Prete, T.; Dell'Orso, M.; Donati, S.; Giannetti, P.; Leone, S.; Roda, C.; Scuri, F.; Sotiropoulou, C. L.; Spalla, M.; Volpi, G.] Univ Pisa, Dipartimento Fis E Fermi, Pisa, Italy. [Bianchi, R. M.; Boudreau, J.; Carlson, B. T.; Escobar, C.; Farina, C.; Hong, T. M.; Mueller, J.; Sapp, K.; Su, J.] Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA. [Aguilar-Saavedra, J. A.; Amor Dos Santos, S. P.; Amorim, A.; Araque, J. P.; Carvalho, J.; Castro, N. F.; Muio, P. Conde; Da Cunha Sargedas De Sousa, M. J.; Fiolhais, M. C. N.; Galhardo, B.; Gomes, A.; Goncalo, R.; Jorge, P. M.; Maio, A.; Maneira, J.; Seabra, L. F. Oleiro; Onofre, A.; Pedro, R.; Santos, H.; Saraiva, J. G.; Silva, J.; Delgado, A. Tavares; Veloso, F.; Wolters, H.] LIP, Lab Instrument & Fisica Exp Particulas, Lisbon, Portugal. [Amorim, A.; Muio, P. Conde; Da Cunha Sargedas De Sousa, M. J.; Gomes, A.; Jorge, P. M.; Miguens, J. Machado; Maio, A.; Maneira, J.; Pedro, R.; Delgado, A. Tavares] Univ Lisbon, Fac Ciencias, Lisbon, Portugal. [Amor Dos Santos, S. P.; Carvalho, J.; Fiolhais, M. C. N.; Galhardo, B.; Veloso, F.; Wolters, H.] Univ Coimbra, Dept Phys, Coimbra, Portugal. [Gomes, A.; Maio, A.; Saraiva, J. G.; Silva, J.] Univ Lisbon, Ctr Fis Nucl, Lisbon, Portugal. [Onofre, A.] Univ Minho, Dept Fis, Braga, Portugal. [Aguilar-Saavedra, J. A.] Univ Granada, Dept Fis Teor & Cosmos, Granada, Spain. [Aguilar-Saavedra, J. A.] Univ Granada, CAFPE, Granada, Spain. Univ Nova Lisboa, Fac Ciencias & Tecnol, Dep Fis, Caparica, Portugal. Univ Nova Lisboa, Fac Ciencias & Tecnol, CEFITEC, Caparica, Portugal. [Chudoba, J.; Hejbal, J.; Hladik, O.; Jakoubek, T.; Kepka, O.; Kupco, A.; Kus, V.; Lokajicek, M.; Lysak, R.; Marcisovsky, M.; Mikestikova, M.; Nemecek, S.; Penc, O.; Sicho, P.; Staroba, P.; Svatos, M.; Tasevsky, M.] Acad Sci Czech Republic, Inst Phys, Prague, Czech Republic. [Ali, B.; Augsten, K.; Caforio, D.; Gallus, P.; Havranek, M.; Hubacek, Z.; Myska, M.; Pospisil, S.; Simak, V.; Slavicek, T.; Smolek, K.; Solar, M.; Sopczak, A.; Suk, M.; Vacek, V.; Vlasak, M.; Vokac, P.; Vrba, V.; Zeman, M.] Czech Tech Univ, Prague, Czech Republic. [Berta, P.; Carli, I.; Davidek, T.; Dolejsi, J.; Dolezal, Z.; Kodys, P.; Kosek, T.; Leitner, R.; Mlynarikova, M.; Reznicek, P.; Scheirich, D.; Slovak, R.; Spousta, M.; Sykora, T.; Tas, P.; Valkar, S.; Vorobel, V.] Charles Univ Prague, Fac Math & Phys, Prague, Czech Republic. [Borisov, A.; Cheremushkina, E.; Denisov, S. P.; Fakhrutdinov, R. M.; Fenyuk, A. B.; Golubkov, D.; Issever, C.; Kamenshchikov, A.; Karyukhin, A. N.; Kozhin, A. S.; Minaenko, A. A.; Myagkov, A. G.; Nikolaenko, V.; Ryzhov, A.; Solodkov, A. A.; Solovyanov, O. V.; Starchenko, E. A.; Zaitsev, A. M.; Zenin, O.] State Res Ctr Inst High Energy Phys Protvino, NRC KI, Moscow, Russia. [Adye, T.; Baines, J. T.; Barnett, B. M.; Burke, S.; Dewhurst, A.; Dopke, J.; Emeliyanov, D.; Gallop, B. J.; Gee, C. N. P.; Haywood, S. J.; Kirk, J.; Martin-Haugh, S.; McMahon, S. J.; Middleton, R. P.; Murray, W. J.; Phillips, P. W.; Sankey, D. P. C.; Sawyer, C.; Wickens, F. J.; Wielers, M.; Worm, S. D.] Rutherford Appleton Lab, Particle Phys Dept, Didcot, Oxon, England. [Anulli, F.; Bagiacchi, P.; Bagnaia, P.; Bauce, M.; Bini, C.; Corradi, M.; De Pedis, D.; De Salvo, A.; Falciano, S.; Gentile, S.; Giagu, S.; Gustavino, G.; Kuna, M.; Lacava, F.; Luci, C.; Luminari, L.; Messina, A.; Nisati, A.; Pasqualucci, E.; Petrolo, E.; Pontecorvo, L.; Rescigno, M.; Rosati, S.; Tehrani, F. Safai; Vanadia, M.; Vari, R.; Veneziano, S.] Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. [Bagiacchi, P.; Bagnaia, P.; Bauce, M.; Bini, C.; Corradi, M.; Gentile, S.; Giagu, S.; Gustavino, G.; Kuna, M.; Lacava, F.; Luci, C.; Messina, A.; Vanadia, M.] Sapienza Univ Roma, Dipartimento Fis, Rome, Italy. [Aielli, G.; Camarri, P.; Cardarelli, R.; Cerrito, L.; Di Ciaccio, A.; Liberti, B.; Massa, L.; Santonico, R.] Ist Nazl Fis Nucl, Sez Roma Tor Vergata, Rome, Italy. [Aielli, G.; Camarri, P.; Cerrito, L.; Di Ciaccio, A.; Massa, L.; Santonico, R.] Univ Roma Tor Vergata, Dipartimento Fis, Rome, Italy. [Baroncelli, A.; Biglietti, M.; Ceradini, F.; Di Micco, B.; Farilla, A.; Graziani, E.; Iodice, M.; Orestano, D.; Petrucci, F.; Puddu, D.; Salamanna, G.; Sessa, M.; Stanescu, C.; Verducci, M.] Ist Nazl Fis Nucl, Sez Roma Tre, Rome, Italy. [Ceradini, F.; Di Micco, B.; Orestano, D.; Petrucci, F.; Puddu, D.; Salamanna, G.; Sessa, M.; Verducci, M.] Univ Rome Tre, Dipartimento Matemat & Fis, Rome, Italy. [Benchekroun, D.; Chafaq, A.; Hoummada, A.] Univ Hassan 2, Reseau Univ Phys Hautes Energies, Fac Sci Ain Chock, Casablanca, Morocco. Ctr Natl Energie Sci Techn Nucl, Rabat, Morocco. [El Kacimi, M.; Goujdami, D.] Univ Cadi Ayyad, Fac Sci Semlalia, LPHEA, Marrakech, Morocco. [Aaboud, M.; Derkaoui, J. E.; Ouchrif, M.] Univ Mohamed Premier, Fac Sci, Oujda, Morocco. [Aaboud, M.; Derkaoui, J. E.; Ouchrif, M.] LPTPM, Oujda, Morocco. [Cherkaoui El Moursli, R.; Ezzi, M.; Fassi, F.; Haddad, N.; Idrissi, Z.; Tayalati, Y.] Univ Mohammed 5, Fac Sci, Rabat, Morocco. [Bachacou, H.; Balli, F.; Bauer, F.; Besson, N.; Boonekamp, M.; Chevalier, L.; Hoffmann, M. Dano; Deliot, F.; Denysiuk, D.; Etienvre, A. I.; Formica, A.; Giraud, P. F.; Da Costa, J. Goncalves Pinto Firmino; Guyot, C.; Hanna, R.; Hassani, S.; Jeanneau, F.; Kivernyk, O.; Kozanecki, W.; Kukla, R.; Laporte, J. F.; Le Quilleuc, E. P.; Lesage, A. A. J.; Mansoulie, B.; Meyer, J-P.; Nicolaidou, R.; Ouraou, A.; Rodriguez, L. Pacheco; Perego, M. M.; Peyaud, A.; Saimpert, M.; Schoeffel, L.; Schune, Ph.; Schwemling, Ph.; Schwindling, J.] CEA, IRFU, DSM, Saclay Commissariat Energie Atom & Energie, Gif Sur Yvette, France. [AbouZeid, O. S.; Affolder, A. A.; Battaglia, M.; Debenedetti, C.; Gkougkousis, E. L.; Grillo, A. A.; Hance, M.; Law, A. T.; Litke, A. M.; Nielsen, J.; Reece, R.; Rembser, C.; Rose, P.; Sadrozinski, H. F-W.; Schier, S.; Schumm, B. A.; Seiden, A.] Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Santa Cruz, CA 95064 USA. [Alpigiani, C.; Blackburn, D.; Goussiou, A. G.; Hsu, S. -C.; Lubatti, H. J.; Meehan, S.; Rosten, R.; Rothberg, J.; Russell, H. L.; De Bruin, P. H. Sales; Schaarschmidt, J.; Pastor, E. Torr; Watts, G.; Whallon, N. L.] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Anastopoulos, C.; Costanzo, D.; Donszelmann, T. Cuhadar; Dawson, I.; Fletcher, G. T.; Hamity, G. N.; Hodgkinson, M. C.; Hodgson, P.; Johansson, P.; Korolkova, E. V.; Kyriazopoulos, D.; Paredes, B. Lopez; Macdonald, C. M.; Miyagawa, P. S.; Moss, H. J.; Tovey, D. R.; Vickey, T.; Boeriu, O. E. Vickey] Univ Sheffield, Dept Phys & Astron, Sheffield, S Yorkshire, England. [Hasegawa, Y.; Takeshita, T.] Shinshu Univ, Dept Phys, Nagano, Japan. [Atlay, N. B.; Buchholz, P.; Campoverde, A.; Czirr, H.; Fleck, I.; Ghasemi, S.; Ibragimov, I.; Li, Y.; Walkowiak, W.] Univ Siegen, Fachbereich Phys, Siegen, Germany. [Buat, Q.; Horton, A. J.; Mori, D.; O'Neil, D. C.; Pachal, K.; Stelzer, B.; Temple, D.; Van Nieuwkoop, J.; Vetterli, M. C.] Simon Fraser Univ, Dept Phys, Burnaby, BC, Canada. [Armbruster, A. J.; Barklow, T.; Bartoldus, R.; Bawa, H. S.; Black, J. E.; Gao, Y. S.; Garelli, N.; Grenier, P.; Ilic, N.; Jiang, Z.; Kagan, M.; Kocian, M.; Koi, T.; Moss, J.; Rubbo, F.; Salnikov, A.; Schwartzman, A.; Su, D.; Tompkins, L.; Wittgen, M.; Young, C.; Zeng, Q.] SLAC Natl Accelerator Lab, Stanford, CA USA. [Astalos, R.; Bartos, P.; Blazek, T.; Dado, T.; Melo, M.; Plazak, L.; Smiesko, J.; Sykora, I.; Tokar, S.; Zenis, T.] Comenius Univ, Fac Math Phys & Informat, Bratislava, Slovakia. [Bruncko, D.; Kladiva, E.; Strizenec, P.; Urban, J.] Slovak Acad Sci, Inst Expt Phys, Dept Subnucl Phys, Kosice, Slovakia. [Hamilton, A.; Yacoob, S.] Univ Cape Town, Dept Phys, Cape Town, South Africa. [Connell, S. H.; Govender, N.] Univ Johannesburg, Dept Phys, Johannesburg, South Africa. [Jimenez, Y. Hernandez; Jivan, H.; Kar, D.; Garcia, B. R. Mellado; Reed, R. G.; Ruan, X.; Haddad, E. Sideras] Univ Witwatersrand, Sch Phys, Johannesburg, South Africa. [Abulaiti, Y.; Akerstedt, H.; Asman, B.; Bendtz, K.; Bertoli, G.; Bessidskaia Bylund, O.; Bohm, C.; Carney, R. M. D.; Clement, C.; Cribbs, W. A.; Gellerstedt, K.; Hellman, S.; Jon-And, K.; Lundberg, O.; Milstead, D. A.; Moa, T.; Molander, S.; Pani, P.; Poettgen, R.; Rossetti, V.; Shaikh, N. W.; Shcherbakova, A.; Silverstein, S. B.; Sjolin, J.; Strandberg, S.; Ughetto, M.; Santurio, E. Valdes; Wallangen, V.] Stockholm Univ, Dept Phys, Stockholm, Sweden. [Abulaiti, Y.; Akerstedt, H.; Asman, B.; Bendtz, K.; Bertoli, G.; Bessidskaia Bylund, O.; Carney, R. M. D.; Clement, C.; Cribbs, W. A.; Gellerstedt, K.; Hellman, S.; Jon-And, K.; Lundberg, O.; Milstead, D. A.; Moa, T.; Molander, S.; Pani, P.; Poettgen, R.; Rossetti, V.; Shaikh, N. W.; Shcherbakova, A.; Silverstein, S. B.; Sjolin, J.; Strandberg, S.; Ughetto, M.; Santurio, E. Valdes; Wallangen, V.] Oskar Klein Ctr, Stockholm, Sweden. [Kastanas, A.; Lund-Jensen, B.; Sidebo, P. E.; Strandberg, J.] Royal Inst Technol, Dept Phys, Stockholm, Sweden. [Balestri, T.; Bee, C. P.; Hobbs, J.; Huo, P.; Jia, J.; Li, H.; Lindquist, B. E.; McCarthy, R. L.; Montalbano, A.; Morvaj, L.; Piacquadio, G.; Radhakrishnan, S. K.; Rijssenbeek, M.; Schamberger, R. D.; Tsybychev, D.; Zaman, A.; Zhou, M.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA. [Balestri, T.; Bee, C. P.; Hobbs, J.; Huo, P.; Jia, J.; Li, H.; Lindquist, B. E.; McCarthy, R. L.; Montalbano, A.; Morvaj, L.; Piacquadio, G.; Radhakrishnan, S. K.; Rijssenbeek, M.; Schamberger, R. D.; Tsybychev, D.; Zaman, A.; Zhou, M.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Abraham, N. L.; Allbrooke, B. M. M.; Asquith, L.; Cerri, A.; Chavez Barajas, C. A.; De Sanctis, U.; De Santo, A.; Lerner, G.; Miano, F.; Salvatore, F.; Castillo, I. Santoyo; Shehu, C. Y.; Suruliz, K.; Sutton, M. R.; Vivarelli, I.; Winston, O. J.] Univ Sussex, Dept Phys & Astron, Brighton, E Sussex, England. [Black, C. W.; Finelli, K. D.; Limosani, A.; Morley, A. K.; Saavedra, A. F.; Scarcella, M.; Suster, C. J. E.; Varvell, K. E.; Wang, J.; Yabsley, B.] Univ Sydney, Sch Phys, Sydney, NSW, Australia. [Hou, S.; Lee, S. C.; Lin, S. C.; Liu, B.; Lo Sterzo, F.; Mattig, P.; Mazini, R.; Shi, L.; Soh, D. A.; Teng, P. K.; Wang, S. M.; Yang, Y.] Acad Sin, Inst Phys, Taipei, Taiwan. [Abreu, H.; Gabizon, O.; Gozani, E.; Rozen, Y.; Tarem, S.; van Eldik, N.] Techn Israel Inst Technol, Dept Phys, Haifa, Israel. [Abramowicz, H.; Alexander, G.; Ashkenazi, A.; Bella, G.; Benary, O.; Benhammou, Y.; Cao, T.; Davies, M.; Duarte-Campderros, J.; Etzion, E.; Gershon, A.; Gueta, O.; Kuprash, O.; Oren, Y.; Soffer, A.; Taenzer, J.; Taiblum, N.] Tel Aviv Univ, Raymond & Beverly Sackler Sch Phys & Astron, Tel Aviv, Israel. [Gentsos, C.; Gkaitatzis, S.; Iliadis, D.; Kimura, N.; Kordas, K.; Maznas, I.; Petridou, C.; Sampsonidis, D.] Aristotle Univ Thessaloniki, Dept Phys, Thessaloniki, Greece. [Adachi, S.; Asai, S.; Chen, S.; Enari, Y.; Hanawa, K.; Ishino, M.; Kanaya, N.; Kataoka, Y.; Kato, C.; Kawamoto, T.; Kishimoto, T.; Kobayashi, A.; Kobayashi, T.; Komori, Y.; Kozakai, C.; Mashimo, T.; Masubuchi, T.; Minami, Y.; Minegishi, Y.; Mori, T.; Morinaga, M.; Nakamura, T.; Ninomiya, Y.; Nobe, T.; Okumura, Y.; Saito, T.; Sakamoto, H.; Tanaka, J.; Terashi, K.; Yamamoto, S.; Yamanaka, T.] Univ Tokyo, Int Ctr Elementary Particle Phys, Tokyo, Japan. [Adachi, S.; Asai, S.; Chen, S.; Enari, Y.; Hanawa, K.; Ishino, M.; Kanaya, N.; Kataoka, Y.; Kato, C.; Kawamoto, T.; Kishimoto, T.; Kobayashi, A.; Kobayashi, T.; Komori, Y.; Kozakai, C.; Mashimo, T.; Masubuchi, T.; Minami, Y.; Minegishi, Y.; Mori, T.; Morinaga, M.; Nakamura, T.; Ninomiya, Y.; Nobe, T.; Okumura, Y.; Saito, T.; Sakamoto, H.; Tanaka, J.; Terashi, K.; Yamamoto, S.; Yamanaka, T.] Univ Tokyo, Dept Phys, Tokyo, Japan. [Bratzler, U.; Fukunaga, C.] Tokyo Metropolitan Univ, Grad Sch Sci & Technol, Tokyo, Japan. [Hayakawa, D.; Ishitsuka, M.; Jinnouchi, O.; Kobayashi, D.; Kuze, M.; Motohashi, K.; Tanaka, M.; Todome, K.; Yamaguchi, D.] Tokyo Inst Technol, Dept Phys, Tokyo, Japan. [Vaniachine, A.] Tomsk State Univ, Tomsk, Russia. [Abidi, S. H.; Batista, S. J.; Chau, C. C.; Cormier, K. J. R.; DeMarco, D. A.; Di Sipio, R.; Diamond, M.; Keoshkerian, H.; Krieger, P.; Liblong, A.; Mc Goldrick, G.; Orr, R. S.; Pascuzzi, V. R.; Savard, P.; Sinervo, P.; Teuscher, R. J.; Trischuk, W.; Veloce, L. M.; Venturi, N.] Univ Toronto, Dept Phys, Toronto, ON, Canada. [Iuppa, R.] Ist Nazl Fis Nucl, TIFPA, Trento, Italy. [Iuppa, R.] Univ Trent, Trento, Italy. [Chekulaev, S. V.; Guescini, F.; Hod, N.; Jovicevic, J.; Kurchaninov, L. L.; Schneider, B.; Stelzer-Chilton, O.; Tafirout, R.; Trigger, I. M.] TRIUMF, Vancouver, BC, Canada. [Ramos, J. Manjarres; Taylor, W.] York Univ, Dept Phys & Astron, Toronto, ON, Canada. [Hagihara, M.; Hara, K.; Honda, S.; Ito, F.; Kasahara, K.; Kim, S. H.; Kiuchi, K.; Nagata, K.; Okawa, H.; Sato, K.; Ukegawa, F.] Univ Tsukuba, Fac Pure & Appl Sci, Tsukuba, Ibaraki, Japan. [Hagihara, M.; Hara, K.; Honda, S.; Ito, F.; Kasahara, K.; Kim, S. H.; Kiuchi, K.; Nagata, K.; Okawa, H.; Sato, K.; Ukegawa, F.] Univ Tsukuba, Ctr Integrated Res Fundamental Sci & Engn, Tsukuba, Ibaraki, Japan. [Meoni, E.; Son, H.] Tufts Univ, Dept Phys & Astron, Medford, MA 02155 USA. [Antrim, D. J.; Casper, D. W.; Colombo, T.; Frate, M.; Guest, D.; Lankford, A. J.; Mete, A. S.; Nelson, A.; Ntekas, K.; Scannicchio, D. A.; Schernau, M.; Shimmin, C. O.; Taffard, A.; Unel, G.; Whiteson, D.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA USA. [Acharya, B. S.; Cheatham, S.; Cobal, M.; Giordani, M. P.; Pinamonti, M.; Quayle, W. B.; Serkin, L.; Shaw, K.; Soualah, R.; Truong, L.] Ist Nazl Fis Nucl, Grp Collegato Udine, Sez Trieste, Udine, Italy. [Acharya, B. S.; Quayle, W. B.; Serkin, L.; Shaw, K.] Abdus Salaam Int Ctr Theoret Phys, Trieste, Italy. [Cheatham, S.; Cobal, M.; Giordani, M. P.; Pinamonti, M.; Soualah, R.; Truong, L.] Univ Udine, Dipartimento Chim Fis & Ambiente, Udine, Italy. [Bergeaas Kuutmann, E.; Bokan, P.; Brenner, R.; Ekelof, T.; Ellert, M.; Ferrari, A.; Maddocks, H. J.; Martensson, M. U. F.; Ohman, H.; Rangel-Smith, C.] Uppsala Univ, Dept Phys & Astron, Uppsala, Sweden. [Atkinson, M.; Armadans, R. Caminal; Cavaliere, V.; Chang, P.; Errede, S.; Hooberman, B. H.; Khader, M.; Lie, K.; Liss, T. M.; Liu, L.; Long, J. D.; Martinez Outschoorn, V. I.; Neubauer, M. S.; Rybar, M.; Shang, R.; Sickles, A. M.; Vichou, I.; Zeng, J. C.; Zhang, M.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Piqueras, D. Alvarez; Barranco Navarro, L.; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Garcia Navarro, J. E.; Gonzalez de la Hoz, S.; Higon-Rodriguez, E.; Jimenez Pena, J.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] Univ Valencia, Inst Fis Corpuscular IFIC, Valencia, Spain. [Piqueras, D. Alvarez; Barranco Navarro, L.; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Garcia Navarro, J. E.; Gonzalez de la Hoz, S.; Higon-Rodriguez, E.; Jimenez Pena, J.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] Univ Valencia, Dept Fis Atom Mol & Nucl, Valencia, Spain. [Piqueras, D. Alvarez; Barranco Navarro, L.; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Garcia Navarro, J. E.; Gonzalez de la Hoz, S.; Higon-Rodriguez, E.; Jimenez Pena, J.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] Univ Valencia, Dept Ingn Electron, Valencia, Spain. [Piqueras, D. Alvarez; Barranco Navarro, L.; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Garcia Navarro, J. E.; Gonzalez de la Hoz, S.; Higon-Rodriguez, E.; Jimenez Pena, J.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] Univ Valencia, Inst Microelectron Barcelona IMB CNM, Valencia, Spain. [Cormier, F.; Danninger, M.; Fedorko, W.; Gay, C.; Gignac, M.; Henkelmann, S.; Lister, A.] Univ British Columbia, Dept Phys, Vancouver, BC, Canada. [Albert, J.; Chiu, Y. H.; Elliot, A. A.; Hamano, K.; Hill, E.; Keeler, R.; Kowalewski, R.; Kuwertz, E. S.; Kwan, T.; LeBlanc, M.; Lefebvre, M.; McPherson, R. A.; Pearce, J.; Seuster, R.; Sobie, R.; Trovatelli, M.; Venturi, M.] Univ Victoria, Dept Phys & Astron, Victoria, BC, Canada. [Beckingham, M.; Ennis, J. S.; Farrington, S. M.; Harrison, P. F.; Jeske, C.; Jones, G.; Martin, T. A.; Murray, W. J.; Pianori, E.; Spangenberg, M.] Univ Warwick, Dept Phys, Coventry, W Midlands, England. [Iizawa, T.; Kaji, T.; Mitani, T.; Sakurai, Y.] Waseda Univ, Tokyo, Japan. [Balek, P.; Bressler, S.; Citron, Z. H.; Duchovni, E.; Dumancic, M.; Gross, E.; Kohler, M. K.; Lellouch, D.; Mikenberg, G.; Milov, A.; Pitt, M.; Ravinovich, I.; Roth, I.; Shlomi, J.; Smakhtin, V.; Turgeman, D.; Yorita, K.] Weizmann Inst Sci, Dept Particle Phys, Rehovot, Israel. [Banerjee, Sw.; Guan, W.; Hard, A. S.; Heng, Y.; Ji, H.; Ju, X.; Kaplan, L. S.; Kashif, L.; Ming, Y.; Wang, F.; Wiedenmann, W.; Wu, S. L.; Yang, H.; Zhang, F.; Zhou, C.; Zobernig, G.] Univ Wisconsin, Dept Phys, 1150 Univ Ave, Madison, WI 53706 USA. [Herget, V.; Kuger, F.; Redelbach, A.; Schreyer, M.; Sidiropoulou, O.; Siragusa, G.; Strohmer, R.; Torres, H.; Trefzger, T.; Weber, S. W.; Zibell, A.] Julius Maximilians Univ, Fak Phys & Astron, Wurzburg, Germany. [Bannoura, A. A. E.; Boerner, D.; Cornelissen, T.; Ellinghaus, F.; Ernis, G.; Fischer, J.; Flick, T.; Gilles, G.; Hamacher, K.; Harenberg, T.; Hirschbuehl, D.; Kersten, S.; Kuechler, J. T.; Neumann, M.; Pataraia, S.; Riegel, C. J.; Sandhoff, M.; Tepel, F.; Vogel, M.; Wagner, W.; Zeitnitz, C.] Berg Univ Wuppertal, Fachgruppe Phys, Fak Mathemat & Naturwissensch, Wuppertal, Germany. [Baker, O. K.; Benhar Noccioli, E.; Cummings, J.; Demers, S.; Lagouri, T.; Leister, A. G.; Loginov, A.; Paganini, M.; Hernandez, D. Paredes; Thomsen, L. A.; Tipton, P.; Vasquez, J. G.] Yale Univ, Dept Phys, New Haven, CT USA. [Hakobyan, H.; Vardanyan, G.] Yerevan Phys Inst, Yerevan, Armenia. [Rahal, G.] Ctr Calcul Inst Natl Phys Nucl & Phy Particules, IN2P3, Villeurbanne, France. Kings Coll London, Dept Phys, London, England. [Ahmadov, F.; Huseynov, N.; Javadov, N.] Azerbaijan Acad Sci, Inst Phys, Baku, Azerbaijan. [Anisenkov, A. V.; Baldin, E. M.; Bobrovnikov, V. S.; Buzykaev, A. R.; Kazanin, V. F.; Kharlamov, A. G.; Kharlamova, T.; Korol, A. A.; Maslennikov, A. L.; Maximov, D. A.; Peleganchuk, S. V.; Rezanova, O. L.; Soukharev, A. M.; Talyshev, A. A.; Tikhonov, Yu. A.] Novosibirsk State Univ, Novosibirsk, Russia. [Azuelos, G.; Gingrich, D. M.; Oakham, F. G.; Savard, P.; Vetterli, M. C.] TRIUMF, Vancouver, BC, Canada. [Banerjee, Sw.] Univ Louisville, Dept Phys & Astron, Louisville, KY 40292 USA. [Bassalat, A.] An Najah Natl Univ, Dept Phys, Nablus, Palestine. [Bawa, H. S.; Gao, Y. S.] Calif State Univ Fresno, Dept Phys, Fresno, CA 93740 USA. [Beck, H. P.] Univ Fribourg, Dept Phys, Fribourg, Switzerland. [Casado, M. P.; Chen, X.] Univ Autonoma Barcelona, Dept Fis, Barcelona, Spain. [Castro, N. F.] Univ Porto, Fac Ciencias, Dept Fis & Astron, Rua Campo Alegre 823, P-4100 Oporto, Portugal. [Chelkov, G. A.] Tomsk State Univ, Tomsk, Russia. CICQM, Beijing, Peoples R China. [Conventi, F.; Della Pietra, M.] Univ Napoli Parthenope, Naples, Italy. [Corriveau, F.; McPherson, R. A.; Robertson, S. H.; Sobie, R.; Teuscher, R. J.] Inst Particle Phys, Victoria, BC, Canada. [Ducu, O. A.] Horia Hulubei Natl Inst Phys & Nucl Engn, Bucharest, Romania. [Fedin, O. L.] St Petersburg State Polytechn Univ, Dept Phys, St Petersburg, Russia. [Geng, C.; Li, B.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Govender, N.] Ctr High Performance Comp, CSIR Campus, Cape Town, South Africa. [Greenwood, Z. D.; Sawyer, L.; Wobisch, M.] Louisiana Tech Univ, Ruston, LA 71270 USA. [Grinstein, S.; Juste Rozas, A.; Martinez, M.] ICREA, Inst Catalana Recerca & Estudis Avancats, Barcelona, Spain. [Hanagaki, K.] Osaka Univ, Grad Sch Sci, Osaka, Japan. [Heinemann, B.] Albert Ludwigs Univ, Fak Mathemat & Phys, Freiburg, Germany. [Igonkina, O.] Radboud Univ Nijmegen, Inst Math Astrophys & Particle Phys, Nijmegen, Netherlands. [Ilchenko, Y.; Onyisi, P. U. E.] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. [Jejelava, J.] Ilia State Univ, Inst Theoret Phys, Tbilisi, Rep of Georgia. [Jenni, P.] CERN, Geneva, Switzerland. [Khubua, J.] Georgian Tech Univ, Tbilisi, Rep of Georgia. [Kono, T.; Nagai, R.] Ochanomizu Univ, Ochadai Acad Prod, Tokyo, Japan. [Konoplich, R.] Manhattan Coll, New York, NY USA. [Lin, S. C.] Acad Sinica, Inst Phys, Acad Sinica Grid Comp, Taipei, Taiwan. [Liu, B.] Shandong Univ, Sch Phys, Shandong, Peoples R China. [Melini, D.] Univ Granada, Dept Fis Teor & Cosmos, Granada, Spain, Spain. [Melini, D.] Univ Granada, CAFPE, Granada, Spain, Spain. [Moss, J.] Calif State Univ Sacramento, Sacramento, CA 95819 USA. [Myagkov, A. G.; Nikolaenko, V.; Zaitsev, A. M.] Moscow Inst Phys, Dolgoprudnyi, Russia. [Myagkov, A. G.; Nikolaenko, V.; Zaitsev, A. M.] Technol State Univ, Dolgoprudnyi, Russia. [Nessi, M.] Univ Geneva, Dept Phys Nucl & Corpusculaire, Geneva, Switzerland. [Pinamonti, M.] Int Sch Adv Studies SISSA, Trieste, Italy. [Purohit, M.] Univ South Carolina, Dept Phys & Astron, Columbia, SC 29208 USA. [Rodina, Y.] Barcelona Inst Sci & Technol, IFAE, Barcelona, Spain. [Shi, L.] Sun Yat Sen Univ, Sch Phys, Guangzhou, Guangdong, Peoples R China. [Shiyakova, M.] Bulgarian Acad Sci, Inst Nucl Res & Nucl Energy, Sofia, Bulgaria. [Smirnova, L. N.] Moscow MV Lomonosov State Univ, Fac Phys, Moscow, Russia. [Song, H. Y.; Zhang, G.] Acad Sinica, Inst Phys, Taipei, Taiwan. [Tikhomirov, V. O.] Natl Res Nucl Univ MEPhI, Moscow, Russia. [Tompkins, L.] Stanford Univ, Dept Phys, Stanford, CA USA. [Liu, B.] Wigner Res Ctr Phys, Inst Particle & Nucl Phys, Budapest, Hungary. [Cakir, I. Turk] Giresun Univ, Fac Engn, Giresun, Turkey. [Wang, C.; Zhang, R.] Aix Marseille Univ, CPPM, Marseille, France. [Wang, C.; Zhang, R.] CNRS, IN2P3, Marseille, France. [Yusuff, I.] Univ Malaya, Dept Phys, Kuala Lumpur, Malaysia. [Zhao, Y.] Univ Paris Saclay, Univ Paris Sud, CNRS, LAL,IN2P3, Orsay, France. RP Aaboud, M (reprint author), Univ Mohamed Premier, Fac Sci, Oujda, Morocco.; Aaboud, M (reprint author), LPTPM, Oujda, Morocco. RI Gladilin, Leonid/B-5226-2011; Prokoshin, Fedor/E-2795-2012 OI Gladilin, Leonid/0000-0001-9422-8636; Prokoshin, Fedor/0000-0001-6389-5399 FU ANPCyT, Argentina; YerPHI, Armenia; ARC, Australia; BMWFW, Austria; FWF, Austria; ANAS, Azerbaijan; SSTC, Belarus; CNPq, Brazil; FAPESP, Brazil; NSERC, Canada; NRC, Canada; CFI, Canada; CERN; CONICYT, Chile; CAS, China; MOST, China; NSFC, China; COLCIENCIAS, Colombia; MSMT CR, Czech Republic; MPO CR, Czech Republic; VSC CR, Czech Republic; DNRF, Denmark; DNSRC, Denmark; IN2P3-CNRS, France; CEA-DSM/IRFU, France; GNSF, Georgia; BMBF, Germany; HGF, Germany; MPG, Germany; GSRT, Greece; RGC, China; Hong Kong SAR, China; ISF, Israel; I-CORE, Israel; INFN, Italy; MEXT, Japan; JSPS, Japan; CNRST, Morocco; FOM, Netherlands; NWO, Netherlands; RCN, Norway; MNiSW, Poland; NCN, Poland; FCT, Portugal; MNE/IFA, Romania; MES of Russia, Russian Federation; NRC KI, Russian Federation; JINR; MESTD, Serbia; MSSR, Slovakia; ARRS, Slovenia; DST/NRF, South Africa; MINECO, Spain; SRC, Sweden; Wallenberg Foundation, Sweden; SERI, Switzerland; SNSF, Switzerland; Cantons of Bern, Switzerland; Geneva, Switzerland; MOST, Taiwan; TAEK, Turkey; STFC, United Kingdom; DOE, United States of America; NSF, United States of America; BCKDF, Canada; Canada Council, Canada; CANARIE, Canada; CRC, Canada; Compute Canada, Canada; FQRNT, Canada; Ontario Innovation Trust, Canada; ERC, European Union; Marie Sk lodowska-Curie Actions, European Union; EPLANET, European Union; Investissements d'Avenir Labex and Idex, France; ANR, France; Region Auvergne, France; Fondation Partager le Savoir, France; DFG, Germany; AvH Foundation, Germany; Herakleitos programme - EU-ESF; Thales programme - EU-ESF; Greek NSRF; BSF, Israel; GIF, Israel; Minerva, Israel; BRF, Norway; Generalitat de Catalunya, Spain; Generalitat Valenciana, Spain; Royal Society and Leverhulme Trust, United Kingdom; Benoziyo Center, Israel; MIZS, Slovenia; FP7, European Union; Horizon 2020, European Union; Aristeia programme - EU-ESF FX We acknowledge the support of ANPCyT, Argentina; YerPHI, Armenia; ARC, Australia; BMWFW and FWF, Austria; ANAS, Azerbaijan; SSTC, Belarus; CNPq and FAPESP, Brazil; NSERC, NRC and CFI, Canada; CERN; CONICYT, Chile; CAS, MOST and NSFC, China; COLCIENCIAS, Colombia; MSMT CR, MPO CR and VSC CR, Czech Republic; DNRF and DNSRC, Denmark; IN2P3-CNRS, CEA-DSM/IRFU, France; GNSF, Georgia; BMBF, HGF, and MPG, Germany; GSRT, Greece; RGC, Hong Kong SAR, China; ISF, I-CORE and Benoziyo Center, Israel; INFN, Italy; MEXT and JSPS, Japan; CNRST, Morocco; FOM and NWO, Netherlands; RCN, Norway; MNiSW and NCN, Poland; FCT, Portugal; MNE/IFA, Romania; MES of Russia and NRC KI, Russian Federation; JINR; MESTD, Serbia; MSSR, Slovakia; ARRS and MIZS, Slovenia; DST/NRF, South Africa; MINECO, Spain; SRC and Wallenberg Foundation, Sweden; SERI, SNSF and Cantons of Bern and Geneva, Switzerland; MOST, Taiwan; TAEK, Turkey; STFC, United Kingdom; DOE and NSF, United States of America. In addition, individual groups and members have received support from BCKDF, the Canada Council, CANARIE, CRC, Compute Canada, FQRNT, and the Ontario Innovation Trust, Canada; EPLANET, ERC, FP7, Horizon 2020 and Marie Sk lodowska-Curie Actions, European Union; Investissements d'Avenir Labex and Idex, ANR, Region Auvergne and Fondation Partager le Savoir, France; DFG and AvH Foundation, Germany; Herakleitos, Thales and Aristeia programmes cofinanced by EU-ESF and the Greek NSRF; BSF, GIF and Minerva, Israel; BRF, Norway; Generalitat de Catalunya, Generalitat Valenciana, Spain; the Royal Society and Leverhulme Trust, United Kingdom. NR 81 TC 0 Z9 0 U1 14 U2 14 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 23 PY 2017 IS 2 BP 1 EP 54 AR 117 DI 10.1007/JHEP02(2017)117 PG 54 WC Physics, Particles & Fields SC Physics GA EM0QL UT WOS:000395022700001 ER PT J AU Wang, XB AF Wang, Xue-Bin TI Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID MULTIPLY-CHARGED ANIONS; ATMOSPHERIC NUCLEATION PRECURSORS; AB-INITIO CALCULATIONS; WATER CLUSTERS; AEROSOL NUCLEATION; DICARBOXYLIC-ACIDS; HOFMEISTER SERIES; ORGANIC-ACIDS; HYDROGEN-BOND; PARTICLE FORMATION AB Ion specificity, a widely observed macroscopic phenomenon in condensed phases and at interfaces, is a fundamental chemical physics issue. Herein we report our recent studies of such effects using cluster models in an "atom-by-atom" and "molecule-by-molecule" fashion not possible with the condensed-phase methods. We use electrospray ionization (ESI) to generate molecular and ionic clusters to simulate key molecular entities involved in local binding regions and characterize them by employing negative ion photoelectron spectroscopy (NIPES). Inter- and intramolecular interactions and binding configurations are directly obtained as functions of the cluster size and composition, providing molecular-level descriptions and characterization over the local active sites that play crucial roles in determining the solution chemistry and condensed-phase phenomena. The topics covered in this article are relevant to a wide range of research fields from ion specific effects in electrolyte solutions, ion selectivity/recognition in normal functioning of life, to molecular specificity in aerosol particle formation, as well as in rational material design and synthesis. C1 [Wang, Xue-Bin] Pacific Northwest Natl Lab, Div Phys Sci, POB 999,MS K8-88, Richland, WA 99352 USA. RP Wang, XB (reprint author), Pacific Northwest Natl Lab, Div Phys Sci, POB 999,MS K8-88, Richland, WA 99352 USA. EM xuebin.wang@pnnl.gov OI Wang, Xue-Bin/0000-0001-8326-1780 FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, the Division of Chemical Sciences, Geosciences and Biosciences; DOE's Office of Biological and Environmental Research FX I thank Steven R. Kass, Western T. Borden, Marat Valiev, Sotiris S. Xantheas, and Shawn Kathmann for the role that each of them played in furthering the scientific research described in this paper. I am indebted to my colleagues Niranjan Govind and Karol Kowalski who have always been very enthusiastic in carrying out computational studies and providing scientific insights. I thank my longtime colleague, Prof. Lai-Sheng Wang, whom I worked for and collaborated with for many years. I am profoundly grateful to my group members, including post-doctoral research associates - Drs. Shihu Deng, Gao-Lei Hou, Zheng Yang, visiting scholars and students - Hui Wen, Jian Zhang, Xiang-Yu Kong, Zhengbo Qin, who have contributed to the research discussed in this article. The experimental work presented here was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, the Division of Chemical Sciences, Geosciences and Biosciences, and was performed using EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. NR 100 TC 0 Z9 0 U1 8 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 23 PY 2017 VL 121 IS 7 BP 1389 EP 1401 DI 10.1021/acs.jpca.6b09784 PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL9FK UT WOS:000394925300001 PM 28060511 ER PT J AU Mun, S Bowman, AL Nouranian, S Gwaltney, SR Baskes, MI Horstemeyert, MF AF Mun, Sungkwang Bowman, Andrew L. Nouranian, Sasan Gwaltney, Steven R. Baskes, Michael I. Horstemeyert, Mark F. TI Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO) SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; REACTIVE FORCE-FIELD; INTERMOLECULAR INTERACTIONS; 1ST-ROW ATOMS; BASIS-SETS; GRAPHENE; DIAMOND; MODEL; SYSTEMS; REAXFF AB In this paper, we develop a new modified embedded atom method (MEAM) potential that includes the bond order (MEAM-BO) to describe the energetics of unsaturated hydrocarbons (double and triple carbon bonds) and also develop improved parameters for saturated hydrocarbons from those of our previous work. Such quantities like bond lengths, bond angles, and atomization energies at 0 K, dimer molecule interactions, rotational barriers, and the pressure volume-temperature relationships of dense systems of small molecules give a comparable or more accurate property relative to experimental and first-principles data than the classical reactive force fields REBO and ReaxFF. Our extension of the MEAM potential for unsaturated hydrocarbons (MEAM-BO) is a step toward developing more reliable and accurate polymer simulations with their associated structure property relationships, such as reactive multicomponent (organic/metal) systems, polymer metal interfaces, and nanocomposites. When the constants for the BO are zero, MEAM-BO reduces to the original MEAM potential. As such, this MEAM-BO potential describing the interaction of organic materials with metals within the same MEAM formalism is a significant advancement for computational materials science. C1 [Mun, Sungkwang; Bowman, Andrew L.; Horstemeyert, Mark F.] Mississippi State Univ, CAVS, Mississippi State, MS 39762 USA. [Nouranian, Sasan] Univ Mississippi, Dept Chem Engn, University, MS 38677 USA. [Gwaltney, Steven R.] Mississippi State Univ, Dept Chem, Mississippi State, MS 39762 USA. [Baskes, Michael I.] Mississippi State Univ, Dept Aerosp Engn, Mississippi State, MS 39762 USA. [Baskes, Michael I.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Baskes, Michael I.] Univ Calif San Diego, Dept Mech & Aerosp Engn, La Jolla, CA 92093 USA. [Baskes, Michael I.] Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA. [Baskes, Michael I.] Mississippi State Univ, Dept Mech Engn, Mississippi State, MS 39762 USA. RP Baskes, MI (reprint author), Mississippi State Univ, Dept Aerosp Engn, Mississippi State, MS 39762 USA.; Baskes, MI (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA.; Baskes, MI (reprint author), Univ Calif San Diego, Dept Mech & Aerosp Engn, La Jolla, CA 92093 USA.; Baskes, MI (reprint author), Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA.; Baskes, MI (reprint author), Mississippi State Univ, Dept Mech Engn, Mississippi State, MS 39762 USA. EM baskes@bagley.msstate.edu OI Mun, Sungkwang/0000-0002-3347-2587; Nouranian, Sasan/0000-0002-8319-2786 FU Center for Advanced Vehicular Systems (CAVS) at Mississippi State University; Engineer Research & Development Center [W912HZ-13-C-0037, W912HZ-15-2-0004] FX The authors would like to thank the Center for Advanced Vehicular Systems (CAVS) at Mississippi State University for supporting this work. This effort was sponsored by the Engineer Research & Development Center under Cooperative Agreement number W912HZ-13-C-0037 and W912HZ-15-2-0004. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of the Engineer Research & Development Center of the U.S. Government. NR 68 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 23 PY 2017 VL 121 IS 7 BP 1502 EP 1524 DI 10.1021/acs.jpca.6b11343 PG 23 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL9FK UT WOS:000394925300012 PM 28121152 ER PT J AU Simonson, T Hummer, G Roux, B AF Simonson, Thomas Hummer, Gerhard Roux, Benoit TI Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free Energies SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; PERIODIC BOUNDARY-CONDITIONS; ELECTROSTATIC POTENTIALS; CHARGED MOLECULES; COMPUTER-SIMULATIONS; POLAR; WATER; HYDRATION; PROTEINS; SOLVENTS AB Condensed-phase simulations commonly use periodic boundary conditions (PBCs) to represent the thermodynamic limit. For the vapor to liquid transfer of an ion, the gas/liquid boundary and its associated potential change are then missing. Furthermore, the electric potential and field at a given point are given by conditionally convergent infinite series, for which different summation schemes give different results. Nevertheless, standard simulation protocols can be used to compute experimental quantities unambiguously. In particular, using an auxiliary test particle and a multistep solvation path, we show that particle-based, Ewald, and common molecule-based summation schemes for the potential and field are all essentially equivalent. However, all methods require prior knowledge of the gas/liquid boundary potential to compute ionic solvation free energies using PBC protocols for both force-field and quantum-mechanical models. C1 [Simonson, Thomas] Ecole Polytech, CNRS UMR7654, Biochim Lab, F-91128 Palaiseau, France. [Hummer, Gerhard] Max Planck Inst Biophys, Dept Theoret Biophys, D-60438 Frankfurt, Germany. [Hummer, Gerhard] Goethe Univ Frankfurt, Inst Biophys, D-60438 Frankfurt, Germany. [Roux, Benoit] Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA. [Roux, Benoit] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA. RP Simonson, T (reprint author), Ecole Polytech, CNRS UMR7654, Biochim Lab, F-91128 Palaiseau, France.; Hummer, G (reprint author), Max Planck Inst Biophys, Dept Theoret Biophys, D-60438 Frankfurt, Germany.; Hummer, G (reprint author), Goethe Univ Frankfurt, Inst Biophys, D-60438 Frankfurt, Germany.; Roux, B (reprint author), Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA.; Roux, B (reprint author), Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA. EM thomas.simonson@polytechnique.fr; gehummer@biophys.mpg.de; roux@uchicago.edu RI Hummer, Gerhard/A-2546-2013; OI Hummer, Gerhard/0000-0001-7768-746X; Simonson, Thomas/0000-0002-5117-7338 FU National Science Foundation [MCB-1517221] FX Benoit Roux is supported by grant MCB-1517221 from the National Science Foundation. NR 31 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 23 PY 2017 VL 121 IS 7 BP 1525 EP 1530 DI 10.1021/acs.jpca.6b12691 PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL9FK UT WOS:000394925300013 PM 28152306 ER PT J AU Peteanu, LA Chowdhury, S Wildeman, J Sfeir, MY AF Peteanu, Linda A. Chowdhury, Sanchari Wildeman, Jurjen Sfeir, Matthew Y. TI Exciton-Exciton Annihilation as a Probe of Interchain Interactions in PPV-Oligomer Aggregates SO JOURNAL OF PHYSICAL CHEMISTRY B LA English DT Article ID POLYMER MEH-PPV; SINGLE-MOLECULE SPECTROSCOPY; FLUORESCENCE UP-CONVERSION; CONJUGATED POLYMERS; ENERGY-TRANSFER; TRANSIENT-ABSORPTION; LOW-TEMPERATURE; DYNAMICS; FILMS; MICROSCOPY AB One measure of exciton mobility in an aggregate is the efficiency of exciton-exciton annihilation (EEA). Both exciton mobilities and EEA are enhanced for aggregate morphologies in which the distances between chromophores and their relative orientations are favorable for Forster energy transfer. Here this principle is applied to gauge the strength of interchain interactions in aggregates of two substituted PPV oligomers of 7 (OPPV7) and 13 (OPPV13) phenylene rings. These are models of the semiconducting conjugated polymer MEH-PPV. The aggregates were formed by adding a poor solvent (methanol or water) to the oligomers dissolved in a good solvent. Aggregates formed from the longer-chain oligomer and/or by addition of the more polar solvent showed the largest contribution of EEA in their emission decay dynamics. This was found to correlate with the degree to which the steady-state emission spectrum of the monomer is altered by aggregation. The wavelength dependence of the EEA signal was also shown to be useful in differentiating emission features due to monomeric and aggregated chains when their spectra overlap significantly. C1 [Peteanu, Linda A.; Chowdhury, Sanchari] Carnegie Mellon Univ, Dept Chem, 4400 Fifth Ave, Pittsburgh, PA 15213 USA. [Wildeman, Jurjen] Zernike Inst Adv Mat, Nijenborgh 4, NL-9747 AG Groningen, Netherlands. [Sfeir, Matthew Y.] Ctr Funct Nanomat, Brookhaven Natl Lab, Upton, NY 11973 USA. [Chowdhury, Sanchari] New Mexico Inst Min & Technol, Dept Chem Engn, Socorro, NM 87801 USA. RP Peteanu, LA (reprint author), Carnegie Mellon Univ, Dept Chem, 4400 Fifth Ave, Pittsburgh, PA 15213 USA. EM peteanu@cmu.edu FU NSF [CHE-1012529, 1363050]; U.S. DOE Office of Science Facility at Brookhaven National Laboratory [DE-SC0012704] FX The authors acknowledge NSF CHE-1012529 and 1363050. This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. NR 57 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1520-6106 J9 J PHYS CHEM B JI J. Phys. Chem. B PD FEB 23 PY 2017 VL 121 IS 7 BP 1707 EP 1714 DI 10.1021/acs.jpcb.6b11250 PG 8 WC Chemistry, Physical SC Chemistry GA EL9FO UT WOS:000394925700023 PM 28107784 ER PT J AU Jayasekara, WT Pandey, A Kreyssig, A Sangeetha, NS Sapkota, A Kothapalli, K Anand, VK Tian, W Vaknin, D Johnston, DC McQueeney, RJ Goldman, AI Ueland, BG AF Jayasekara, W. T. Pandey, Abhishek Kreyssig, A. Sangeetha, N. S. Sapkota, A. Kothapalli, K. Anand, V. K. Tian, W. Vaknin, D. Johnston, D. C. McQueeney, R. J. Goldman, A. I. Ueland, B. G. TI Suppression of magnetic order in CaCo1.86As2 with Fe substitution: Magnetization, neutron diffraction, and x-ray diffraction studies of Ca(Co1-xFex)(y)As-2 SO PHYSICAL REVIEW B LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTIVITY; PHOSPHIDES CACO2P2; THCR2SI2 STRUCTURE; TERNARY ARSENIDES; IRON; TRANSITION; BREAKING; BAFE2AS2; CRYSTAL AB Magnetization, neutron diffraction, and high-energy x-ray diffraction results for Sn-flux grown single-crystal samples of Ca(Co1-xFex)(y)As-2, 0 <= x <= 1, 1.86 <= y <= 2, are presented and reveal that A-type antiferromagnetic order, with ordered moments lying along the c axis, persists for x less than or similar to 0.12(1). The antiferromagnetic order is smoothly suppressed with increasing x, with both the ordered moment and Neel temperature linearly decreasing. Stripe-type antiferromagnetic order does not occur for x <= 0.25, nor does ferromagnetic order for x up to at least x = 0.104, and a smooth crossover from the collapsed-tetragonal (cT) phase of CaCo1.86As2 to the tetragonal (T) phase of CaFe2As2 occurs. These results suggest that hole doping CaCo1.86As2 has a less dramatic effect on the magnetism and structure than steric effects due to substituting Sr for Ca. C1 [Jayasekara, W. T.; Pandey, Abhishek; Kreyssig, A.; Sangeetha, N. S.; Sapkota, A.; Kothapalli, K.; Anand, V. K.; Vaknin, D.; Johnston, D. C.; McQueeney, R. J.; Goldman, A. I.; Ueland, B. G.] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA. [Jayasekara, W. T.; Pandey, Abhishek; Kreyssig, A.; Sangeetha, N. S.; Sapkota, A.; Kothapalli, K.; Anand, V. K.; Vaknin, D.; Johnston, D. C.; McQueeney, R. J.; Goldman, A. I.; Ueland, B. G.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Tian, W.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Pandey, Abhishek] Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77840 USA. [Anand, V. K.] Helmholtz Zentrum Berlin Mat & Energie GmbH, Hahn Meitner Pl 1, D-14109 Berlin, Germany. RP Ueland, BG (reprint author), Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA.; Ueland, BG (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. EM bgueland@ameslab.gov RI Ueland, Benjamin/B-2312-2008 OI Ueland, Benjamin/0000-0001-9784-6595 FU US Department of Energy (DOE), Basic Energy Sciences, Division of Materials Sciences Engineering [DE-AC02-07CH11358]; US DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX We are grateful for assistance from D. Robinson with performing the high-energy x-ray diffraction experiments. Work at the Ames Laboratory was supported by the US Department of Energy (DOE), Basic Energy Sciences, Division of Materials Sciences & Engineering, under Contract No. DE-AC02-07CH11358. A portion of this research used resources at the High Flux Isotope Reactor, a US DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This research used resources of the Advanced Photon Source, a US DOE Office of Science User Facility operated for the US DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 47 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 23 PY 2017 VL 95 IS 6 AR 064425 DI 10.1103/PhysRevB.95.064425 PG 12 WC Physics, Condensed Matter SC Physics GA EL5JS UT WOS:000394658000002 ER PT J AU Rashid, F Harris, PD Zaher, MS Sobhy, MA Joudeh, LI Yan, CL Piwonski, H Tsutakawa, SE Ivanov, I Tainer, JA Habuchi, S Hamdan, SM AF Rashid, Fahad Harris, Paul D. Zaher, Manal S. Sobhy, Mohamed A. Joudeh, Luay I. Yan, Chunli Piwonski, Hubert Tsutakawa, Susan E. Ivanov, Ivaylo Tainer, John A. Habuchi, Satoshi Hamdan, Samir M. TI Single-molecule FRET unveils induced-fit mechanism for substrate selectivity in flap endonuclease 1 SO ELIFE LA English DT Article ID BASE EXCISION-REPAIR; CRYSTAL-STRUCTURE; STRUCTURAL BASIS; DNA-REPLICATION; FEN1; NUCLEASE; DYNAMICS; BINDING; SPECIFICITY; PROTEIN AB Human flap endonuclease 1 (FEN1) and related structure-specific 5'nucleases precisely identify and incise aberrant DNA structures during replication, repair and recombination to avoid genomic instability. Yet, it is unclear how the 5'nuclease mechanisms of DNA distortion and protein ordering robustly mediate efficient and accurate substrate recognition and catalytic selectivity. Here, single-molecule sub-millisecond and millisecond analyses of FEN1 reveal a protein-DNA induced-fit mechanism that efficiently verifies substrate and suppresses off-target cleavage. FEN1 sculpts DNA with diffusion-limited kinetics to test DNA substrate. This DNA distortion mutually 'locks' protein and DNA conformation and enables substrate verification with extreme precision. Strikingly, FEN1 never misses cleavage of its cognate substrate while blocking probable formation of catalytically competent interactions with noncognate substrates and fostering their pre-incision dissociation. These findings establish FEN1 has practically perfect precision and that separate control of induced-fit substrate recognition sets up the catalytic selectivity of the nuclease active site for genome stability. C1 [Rashid, Fahad; Harris, Paul D.; Zaher, Manal S.; Sobhy, Mohamed A.; Joudeh, Luay I.; Piwonski, Hubert; Habuchi, Satoshi; Hamdan, Samir M.] King Abdullah Univ Sci & Technol, Div Biol & Environm Sci & Engn, Thuwal, Saudi Arabia. [Yan, Chunli; Ivanov, Ivaylo] Georgia State Univ, Dept Chem, Atlanta, GA 30303 USA. [Yan, Chunli; Ivanov, Ivaylo] Georgia State Univ, Ctr Diagnost & Therapeut, Atlanta, GA 30303 USA. [Tsutakawa, Susan E.; Tainer, John A.] Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Tainer, John A.] Univ Texas MD Anderson Canc Ctr, Dept Mol & Cellular Oncol, Houston, TX 77030 USA. RP Hamdan, SM (reprint author), King Abdullah Univ Sci & Technol, Div Biol & Environm Sci & Engn, Thuwal, Saudi Arabia. EM hamdan@kaust.edu.sa NR 54 TC 0 Z9 0 U1 3 U2 3 PU ELIFE SCIENCES PUBLICATIONS LTD PI CAMBRIDGE PA SHERATON HOUSE, CASTLE PARK, CAMBRIDGE, CB3 0AX, ENGLAND SN 2050-084X J9 ELIFE JI eLife PD FEB 23 PY 2017 VL 6 AR e21884 DI 10.7554/eLife.21884 PG 23 WC Biology SC Life Sciences & Biomedicine - Other Topics GA EO9KG UT WOS:000397007000001 ER PT J AU Kamire, RJ Materna, KL Hoffeditz, WL Phelan, BT Thomsen, JM Farha, OK Hupp, JT Brudvig, GW Wasielewski, MR AF Kamire, Rebecca J. Materna, Kelly L. Hoffeditz, William L. Phelan, Brian T. Thomsen, Julianne M. Farha, Omar K. Hupp, Joseph T. Brudvig, Gary W. Wasielewski, Michael R. TI Photodriven Oxidation of Surface-Bound Iridium-Based Molecular Water-Oxidation Catalysts on Perylene-3,4-dicarboximide-Sensitized TiO2 Electrodes Protected by an Al2O3 Layer SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID SENSITIZED SOLAR-CELLS; METAL-OXIDE SURFACES; PHOTOELECTROCHEMICAL CELLS; VISIBLE-LIGHT; HETEROGENEOUS CATALYSIS; ARTIFICIAL PHOTOSYNTHESIS; CORE/SHELL PHOTOANODE; NANOCRYSTALLINE TIO2; DYE SENSITIZATION; CHARGE SEPARATION AB Improving stability and slowing charge recombination are some of the greatest challenges in the development of dye -sensitized photoelectrochemical cells (DSPECs) for solar fuels production. We have investigated the effect of encasing dye molecules in varying thicknesses of Al2O3 deposited by atomic layer deposition (ALD) before catalyst loading on both the stability and the charge transfer dynamics in organic dye -sensitized TiO2 photoanodes containing iridium-based molecular water-oxidation catalysts. In the TiO(2)ldye|Al2O3|catalyst electrodes, a sufficiently thick ALD layer protects the perylene-3,4-dicarboximide (PMI) chromophores from degradation over several weeks of exposure to light. The insulating capacity of the layer allows a higher photo current in the presence of ALD while initial charge injection is slowed by only 1.6 times, as observed by femtosecond transient absorption spectroscopy. Rapid picosecond-scale catalyst oxidation is observed in the presence of a dinuclear catalyst, IrIr, but is slowed to tens of picoseconds for a mononuclear catalyst, IrSil, that incorporates a long linker. Photoelectrochemical experiments demonstrate higher photocurrents with IrSil compared to IrIr, which show that recombination is slower for IrSil, while higher photocurrents with IrIr upon addition of ALD layers confirm that ALD successfully slows charge recombination. These findings demonstrate that, beyond stability improvements, ALD can contribute to tuning charge transfer dynamics in photoanodes for solar fuels production and may be particularly useful for slowing charge recombination and accounting for varying charge transfer rates based on the molecular structures of incorporated catalysts. C1 [Kamire, Rebecca J.; Hoffeditz, William L.; Phelan, Brian T.; Farha, Omar K.; Hupp, Joseph T.; Wasielewski, Michael R.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Kamire, Rebecca J.; Hoffeditz, William L.; Phelan, Brian T.; Farha, Omar K.; Hupp, Joseph T.; Wasielewski, Michael R.] Northwestern Univ, Argonne Northwestern Solar Energy Res ANSER Ctr, Evanston, IL 60208 USA. [Materna, Kelly L.; Thomsen, Julianne M.; Brudvig, Gary W.] Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06520 USA. [Materna, Kelly L.; Thomsen, Julianne M.; Brudvig, Gary W.] Yale Univ, ANSER Ctr, 225 Prospect St, New Haven, CT 06520 USA. [Materna, Kelly L.; Thomsen, Julianne M.; Brudvig, Gary W.] Yale Univ, Yale Energy Sci Inst, West Haven, CT 06516 USA. [Farha, Omar K.] King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 23218, Saudi Arabia. [Hupp, Joseph T.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Wasielewski, MR (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Wasielewski, MR (reprint author), Northwestern Univ, Argonne Northwestern Solar Energy Res ANSER Ctr, Evanston, IL 60208 USA. EM m-wasielewski@northwestern.edu OI Kamire, Rebecca J./0000-0001-8420-9490 FU Argonne-Northwestern Solar Energy Research (ANSER) Center; Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-SC0001059]; Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF) [NNCI-1542205]; MRSEC program (NSF) at the Materials Research Center [DMR-1121262]; International Institute for Nanotechnology (IIN); Keck Foundation; State of Illinois, through the IIN; NCI [CCSG P30 CA060553] FX This work was supported by the Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under award number DE-SC0001059. Ellipsometry measurements were performed in the Keck-II facility of the NUANCE Center at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205); the MRSEC program (NSF DMR-1121262) at the Materials Research Center; the International Institute for Nanotechnology (IIN); the Keck Foundation; and the State of Illinois, through the IIN. UV-vis absorption measurements with the integrating sphere were performed in the Keck Biophysics Facility at Northwestern University, which is supported in part by grant NCI CCSG P30 CA060553 awarded to the Robert H Lurie Comprehensive Cancer Center. We thank Dada L. Huang for synthesis of the precursor for Irk and Drs. Aaron J. Bloomfield and Bradley J. Brennan for assistance with the synthesis of IrSil. NR 100 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD FEB 23 PY 2017 VL 121 IS 7 BP 3752 EP 3764 DI 10.1021/acs.jpcc.6b11672 PG 13 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EL9FG UT WOS:000394924800010 ER PT J AU Nguyen, NN Nguyen, AV Steel, KM Dang, LX Galib, M AF Nguyen, Ngoc N. Nguyen, Anh V. Steel, Karen M. Dang, Liem X. Galib, Mirza TI Interfacial Gas Enrichment at Hydrophobic Surfaces and the Origin of Promotion of Gas Hydrate Formation by Hydrophobic Solid Particles SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; CARBON-DIOXIDE; DRY WATER; METHANE STORAGE; FORCE-FIELD; CONTACT; CAPTURE; CO2 AB Hydrophobic solid surfaces have been found to promote the formation of gas hydrates effectively and thus help to realize the immense potential applications of hydrates in many sectors such as energy supply, gas storage and transportation, gas separation, and CO2 sequestration. Despite the well-known effectiveness, the molecular mechanism behind the promotion effect has not been thoroughly understood. In this work, we used both simulation and experimental means to gain insights into the microscopic level of the influence of hydrophobic solid surfaces on gas hydrate formation. On one hand, our simulation results show the presence of an interfacial gas enrichment (IGE) at hydrophobic surface and a gas depletion layer at hydrophilic surface. In the meantime, the analysis of water structure near the hydrophobic solid interface based on the molecular trajectories also shows that water molecules tend to get locally structured near a hydrophobic surface while becoming depressed near a hydrophilic surface. On the other hand, the experimental results demonstrate the preferential formation of gas hydrate on a hydrophobic surface. The synergic combination of simulation and experimental results points out that the existence of an IGE at hydrophobic solid surface plays a key role in promoting gas hydrate formation. This work advances the molecular level understanding of the role of hydrophobicity in governing the gas hydrate as well as interfacial phenomena in general. C1 [Nguyen, Ngoc N.; Nguyen, Anh V.; Steel, Karen M.] Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia. [Dang, Liem X.; Galib, Mirza] Pacific Northwest Natl Lab, Div Phys Sci, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. RP Nguyen, AV (reprint author), Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia. EM nguyen@eng.uq.edu.au FU Australian Government, Australian Awards Scholarship (AusAID Scholarship); U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences FX Ngoc N. Nguyen gratefully acknowledges Australian Government for awarding him Australian Awards Scholarship (AusAID Scholarship).The U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, funded the work performed by Liem X. Dang. NR 43 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD FEB 23 PY 2017 VL 121 IS 7 BP 3830 EP 3840 DI 10.1021/acs.jpcc.6b07136 PG 11 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EL9FG UT WOS:000394924800018 ER PT J AU Ityn, M Magana, A Walter, AL Lobo-Checa, J de Oteyza, DG Schiller, F Ortega, JE AF Ityn, Max Magana, Ana Walter, Andrew Leigh Lobo-Checa, Jorge de Oteyza, Dimas G. Schiller, Frederik Ortega, J. Enrique TI Step-doubling at Vicinal Ni(111) Surfaces Investigated with a Curved Crystal SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID NICKEL SURFACES; METAL-SURFACE; RECONSTRUCTION; OXYGEN; DIFFRACTION; TRANSITIONS; CATALYSTS; KINETICS; HISTORY; LEED AB Vicinal surfaces may undergo structural transformations as a function of temperature or in the presence of adsorbates. Step-doubling in which monatomic steps pair up forming double-atom high staircases is the simplest example. Here we investigate the case of Ni(111) using a, curved crystal surface, which allows us to explore the occurrence of step-doubling as a function of temperature and vicinal plane (miscut a and step type). We find a striking A-type ({100}-like microfacets) versus B-type ({111}-like) asymmetry toward step-doubling. The terrace-width distribution analysis performed from scanning tunneling microscopy data points to elastic step interactions overcoming entropic effects at very small miscut a in A-type vicinals, as compared to B-type steps. For A-type vicinals, we elaborate the temperature/miscut phase diagram, on which we establish a critical miscut a, = 9.3 degrees for step-doubling to take place. C1 [Ityn, Max; Schiller, Frederik; Ortega, J. Enrique] UPV EHU Mat Phys Ctr, Ctr Fis Mat CSIC, Manuel Lardizabal 5, San Sebastian 20018, Spain. [Ityn, Max; de Oteyza, Dimas G.; Ortega, J. Enrique] Donostia Int Phys Ctr, Paseo Manuel Lardizabal 4, San Sebastian 20018, Spain. [Magana, Ana; Ortega, J. Enrique] Univ Basque Country, Dept Fis Aplicada, San Sebastian 20018, Spain. [Walter, Andrew Leigh] NSLS II, Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. [Lobo-Checa, Jorge] Univ Zaragoza, CSIC, Inst Ciencia Mat Aragon ICMA, E-50009 Zaragoza, Spain. [Lobo-Checa, Jorge] Univ Zaragoza, Dept Fis Mat Condensada, E-50009 Zaragoza, Spain. [de Oteyza, Dimas G.] Basque Fdn Sci, Bilbao 48011, Spain. RP Ortega, JE (reprint author), UPV EHU Mat Phys Ctr, Ctr Fis Mat CSIC, Manuel Lardizabal 5, San Sebastian 20018, Spain.; Ortega, JE (reprint author), Donostia Int Phys Ctr, Paseo Manuel Lardizabal 4, San Sebastian 20018, Spain.; Ortega, JE (reprint author), Univ Basque Country, Dept Fis Aplicada, San Sebastian 20018, Spain. EM enrique.ortega@ehu.es RI Ilyn, Maxim/E-7604-2012; de Oteyza, Dimas/H-5955-2013; CSIC-UPV/EHU, CFM/F-4867-2012; ortega, enrique/I-4445-2012; DONOSTIA INTERNATIONAL PHYSICS CTR., DIPC/C-3171-2014 OI Ilyn, Maxim/0000-0002-4052-7275; de Oteyza, Dimas/0000-0001-8060-6819; FU Spanish Ministry of Economy [MAT2013-46593-C6-4-P]; Basque Government [IT621-13] FX We acknowledge financial support from the Spanish Ministry of Economy (Grant MAT2013-46593-C6-4-P) and Basque Government (Grant IT621-13). NR 35 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD FEB 23 PY 2017 VL 121 IS 7 BP 3880 EP 3886 DI 10.1021/acs.jpcc.6b11254 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EL9FG UT WOS:000394924800024 ER PT J AU Verbeke, TJ Giannone, RJ Klingeman, DM Engle, NL Rydzak, T Guss, AM Tschaplinski, TJ Brown, SD Hettich, RL Elkins, JG AF Verbeke, Tobin J. Giannone, Richard J. Klingeman, Dawn M. Engle, Nancy L. Rydzak, Thomas Guss, Adam M. Tschaplinski, Timothy J. Brown, Steven D. Hettich, Robert L. Elkins, James G. TI Pentose sugars inhibit metabolism and increase expression of an AgrD-type cyclic pentapeptide in Clostridium thermocellum SO SCIENTIFIC REPORTS LA English DT Article ID QUORUM-SENSING SYSTEM; ESCHERICHIA-COLI; SACCHAROMYCES-CEREVISIAE; CELLULOSE UTILIZATION; ETHANOL YIELDS; ATCC 27405; GROWTH; FERMENTATION; PERFRINGENS; TRANSPORT AB Clostridium thermocellum could potentially be used as a microbial biocatalyst to produce renewable fuels directly from lignocellulosic biomass due to its ability to rapidly solubilize plant cell walls. While the organism readily ferments sugars derived from cellulose, pentose sugars from xylan are not metabolized. Here, we show that non-fermentable pentoses inhibit growth and end-product formation during fermentation of cellulose-derived sugars. Metabolomic experiments confirmed that xylose is transported intracellularly and reduced to the dead-end metabolite xylitol. Comparative RNAseq analysis of xylose-inhibited cultures revealed several up-regulated genes potentially involved in pentose transport and metabolism, which were targeted for disruption. Deletion of the ATP-dependent transporter, CbpD partially alleviated xylose inhibition. A putative xylitol dehydrogenase, encoded by Clo1313_0076, was also deleted resulting in decreased total xylitol production and yield by 41% and 46%, respectively. Finally, xylose-induced inhibition corresponds with the up-regulation and biogenesis of a cyclical AgrD-type, pentapeptide. Medium supplementation with the mature cyclical pentapeptide also inhibits bacterial growth. Together, these findings provide new foundational insights needed for engineering improved pentose utilizing strains of C. thermocellum and reveal the first functional Agr-type cyclic peptide to be produced by a thermophilic member of the Firmicutes. C1 [Verbeke, Tobin J.; Giannone, Richard J.; Klingeman, Dawn M.; Engle, Nancy L.; Rydzak, Thomas; Guss, Adam M.; Tschaplinski, Timothy J.; Brown, Steven D.; Hettich, Robert L.; Elkins, James G.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. [Verbeke, Tobin J.; Klingeman, Dawn M.; Engle, Nancy L.; Rydzak, Thomas; Guss, Adam M.; Tschaplinski, Timothy J.; Brown, Steven D.; Elkins, James G.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Giannone, Richard J.; Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Verbeke, Tobin J.] Univ Calgary, Dept Biol Sci, Calgary, AB T2N 1N4, Canada. RP Elkins, JG (reprint author), Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA.; Elkins, JG (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM elkinsjg@ornl.gov FU BioEnergy Science Center; U.S. DOE Bioenergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science; U.S. DOE [DE-AC05-00OR22725] FX We thank Kyle Sander (University of Tennessee, Knoxville) for assistance with the DESeq2 analyses. This work was supported by the BioEnergy Science Center, the U.S. DOE Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. DOE under contract DE-AC05-00OR22725. NR 60 TC 0 Z9 0 U1 6 U2 6 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 23 PY 2017 VL 7 AR 43355 DI 10.1038/srep43355 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL6ZS UT WOS:000394771500001 PM 28230109 ER PT J AU Foucart, F Desai, D Brege, W Duez, MD Kasen, D Hemberger, DA Kidder, LE Pfeiffer, HP Scheel, MA AF Foucart, F. Desai, D. Brege, W. Duez, M. D. Kasen, D. Hemberger, D. A. Kidder, L. E. Pfeiffer, H. P. Scheel, M. A. TI Dynamical ejecta from precessing neutron star-black hole mergers with a hot, nuclear-theory based equation of state SO CLASSICAL AND QUANTUM GRAVITY LA English DT Article DE kilonovae; numerical relativity; black holes; neutron stars; compact binary mergers ID GAMMA-RAY BURSTS; COMPACT OBJECT MERGERS; R-PROCESS; MASS; SIMULATIONS; EMISSION; BINARIES; COALESCENCE; TRANSIENTS; ACCRETION AB Neutron star-black hole binaries are among the strongest sources of gravitational waves detectable by current observatories. They can also power bright electromagnetic signals (gamma-ray bursts, kilonovae), and may be a significant source of production of r-process nuclei. A misalignment of the black hole spin with respect to the orbital angular momentum leads to precession of that spin and of the orbital plane, and has a significant effect on the properties of the post-merger remnant and of the material ejected by the merger. We present a first set of simulations of precessing neutron star-black hole mergers using a hot, composition dependent, nuclear-theory based equation of state (DD2). We show that the mass of the remnant and of the dynamical ejecta are broadly consistent with the result of simulations using simpler equations of state, while differences arise when considering the dynamics of the merger and the velocity of the ejecta. We show that the latter can easily be understood from assumptions about the composition of low-density, cold material in the different equations of state, and propose an updated estimate for the ejecta velocity which takes those effects into account. We also present an updated mesh-refinement algorithm which allows us to improve the numerical resolution used to evolve neutron star-black hole mergers. C1 [Foucart, F.; Kasen, D.] Lawrence Berkeley Natl Lab, Div Nucl Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Desai, D.; Kasen, D.] Univ Calif Berkeley, Dept Phys, Le Conte Hall, Berkeley, CA 94720 USA. [Brege, W.; Duez, M. D.] Washington State Univ, Dept Phys & Astron, Pullman, WA 99164 USA. [Kasen, D.] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. [Kasen, D.] Univ Calif Berkeley, Theoret Astrophys Ctr, 601 Campbell Hall, Berkeley, CA 94720 USA. [Hemberger, D. A.; Scheel, M. A.] CALTECH, TAPIR, Walter Burke Inst Theoret Phys, MC 350-17, Pasadena, CA 91125 USA. [Kidder, L. E.] Cornell Univ, Ctr Radiophys & Space Res, Ithaca, NY 14853 USA. [Pfeiffer, H. P.] Univ Toronto, Canadian Inst Theoret Astrophys, Toronto, ON M5S 3H8, Canada. RP Foucart, F (reprint author), Lawrence Berkeley Natl Lab, Div Nucl Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM fvfoucart@lbl.gov FU NASA [PF4-150122, NAS8-03060]; UC Berkeley-Rose Hills Foundation Summer Undergraduate Research Fellowship; Department of Energy Office of Nuclear Physics Early Career Award; Director, Office of Energy Research, Office of High Energy and Nuclear Physics, Divisions of Nuclear Physics, of the U.S. Department of Energy [DE-AC02-05CH11231]; NSERC Canada; NSF [PHY-1402916, PHY-1404569, AST-1333520, NSF-1440083, PHY-1151197, PHY-0960291]; NSF at Cornell [PHY-1306125, AST-1333129]; Sherman Fairchild Foundation; Canada Foundation for Innovation (CFI); NanoQuebec; RMGA; Fonds de recherche du Quebec-Nature et Technologie (FRQ-NT) FX The authors thank Jennifer Barnes, Rodrigo Fernandez, Brian Metzger, Eliot Quataert, Sasha Tchekhovskoy, and the members of the SxS collaboration for helpful discussions over the course of this project. We also thank Francesco Pannarale for providing information about the predicted properties of the final black holes, listed in table 2. Support for this work was provided by NASA through Einstein Postdoctoral Fellowship grant numbered PF4-150122 (FF) awarded by the Chandra X-ray Center, which is operated by the Smithsonian Astrophysical Observatory for NASA under contract NAS8-03060. DD gratefully acknowledges support from the UC Berkeley-Rose Hills Foundation Summer Undergraduate Research Fellowship. DK is supported in part by a Department of Energy Office of Nuclear Physics Early Career Award, and by the Director, Office of Energy Research, Office of High Energy and Nuclear Physics, Divisions of Nuclear Physics, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. HP gratefully acknowledges support from the NSERC Canada. MD acknowledges support through NSF Grant PHY-1402916. LK acknowledges support from NSF grants PHY-1306125 and AST-1333129 at Cornell, while the authors at Caltech acknowledge support from NSF Grants PHY-1404569, AST-1333520, NSF-1440083, and NSF CAREER Award PHY-1151197. Authors at both Cornell and Caltech also thank the Sherman Fairchild Foundation for their support. Computations were performed on the supercomputer Briaree from the Universite de Montreal, managed by Calcul Quebec and Compute Canada. The operation of these supercomputers is funded by the Canada Foundation for Innovation (CFI), NanoQuebec, RMGA and the Fonds de recherche du Quebec-Nature et Technologie (FRQ-NT). Computations were also performed on the Zwicky cluster at Caltech, supported by the Sherman Fairchild Foundation and by NSF award PHY-0960291. NR 66 TC 0 Z9 0 U1 5 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0264-9381 EI 1361-6382 J9 CLASSICAL QUANT GRAV JI Class. Quantum Gravity PD FEB 23 PY 2017 VL 34 IS 4 AR 044002 DI 10.1088/1361-6382/aa573b PG 21 WC Astronomy & Astrophysics; Physics, Multidisciplinary; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EL3IW UT WOS:000394513800001 ER PT J AU Trivedi, N Stabley, DR Cain, B Howell, D Laumonnerie, C Ramahi, JS Temirov, J Kerekes, RA Gordon-Weeks, PR Solecki, DJ AF Trivedi, Niraj Stabley, Daniel R. Cain, Blake Howell, Danielle Laumonnerie, Christophe Ramahi, Joseph S. Temirov, Jamshid Kerekes, Ryan A. Gordon-Weeks, Phillip R. Solecki, David J. TI Drebrin-mediated microtubule-actomyosin coupling steers cerebellar granule neuron nucleokinesis and migration pathway selection SO NATURE COMMUNICATIONS LA English DT Article ID LEADING-PROCESS; F-ACTIN; STRUCTURED ILLUMINATION; CORTICAL INTERNEURONS; NERVOUS-SYSTEM; CELL-MIGRATION; LIS1; DYNAMICS; BRAIN; CENTROSOME AB Neuronal migration from a germinal zone to a final laminar position is essential for the morphogenesis of neuronal circuits. While it is hypothesized that microtubule-actomyosin crosstalk is required for a neuron's 'two-stroke' nucleokinesis cycle, the molecular mechanisms controlling such crosstalk are not defined. By using the drebrin microtubule-actin crosslinking protein as an entry point into the cerebellar granule neuron system in combination with super-resolution microscopy, we investigate how these cytoskeletal systems interface during migration. Lattice light-sheet and structured illumination microscopy reveal a proximal leading process nanoscale architecture wherein f-actin and drebrin intervene between microtubules and the plasma membrane. Functional perturbations of drebrin demonstrate that proximal leading process microtubule-actomyosin coupling steers the direction of centrosome and somal migration, as well as the switch from tangential to radial migration. Finally, the Siah2 E3 ubiquitin ligase antagonizes drebrin function, suggesting a model for control of the microtubule-actomyosin interfaces during neuronal differentiation. C1 [Trivedi, Niraj; Stabley, Daniel R.; Cain, Blake; Howell, Danielle; Laumonnerie, Christophe; Ramahi, Joseph S.; Solecki, David J.] St Jude Childrens Res Hosp, Dept Dev Neurobiol, 262 Danny Thomas Pl, Memphis, TN 38105 USA. [Temirov, Jamshid] St Jude Childrens Res Hosp, Cell & Tissue Imaging Ctr, 262 Danny Thomas Pl, Memphis, TN 38105 USA. [Kerekes, Ryan A.] Oak Ridge Natl Lab, Imaging Signals & Machine Learning Grp, Oak Ridge, TN 37831 USA. [Gordon-Weeks, Phillip R.] Kings Coll London, Ctr Dev Neurobiol, MRC, London SE1 1UL, England. RP Solecki, DJ (reprint author), St Jude Childrens Res Hosp, Dept Dev Neurobiol, 262 Danny Thomas Pl, Memphis, TN 38105 USA. EM david.solecki@stjude.org FU American Lebanese Syrian Associated Charities (ALSAC); March of Dimes [1-FY12-455]; National Institute Of Neurological Disorders (NINDS) [1R01NS066936]; US Department of Energy [DE-AC05-00OR22725]; Biotechnology and Biological Sciences Research Council (BBSRC) FX The Lattice Light Sheet Microscope referenced in this research was used under license from Howard Hughes Medical Institute, Janelia Research Campus. We thank Drs Boyd Butler, Owen Richards, Glen Redford, Karl Kilborn and Colin Monks from 3i for their efforts implementing LLS, James McMurry, Bill Pappas and Andrew Pappas from the St Jude Information Science department for computational support of LLS and Cell and Tissue Imaging Core of St Jude Children's Research Hospital for assistance implementing SR-SIM imaging. Keith A. Laycock, PhD, ELS edited the manuscript. The Solecki Laboratory is funded by the American Lebanese Syrian Associated Charities (ALSAC), by grant #1-FY12-455 from the March of Dimes and by grant 1R01NS066936 from the National Institute Of Neurological Disorders (NINDS). The content is solely the responsibility of the authors and does not necessarily represent the official views of the NINDS or the NIH. The Gordon-Weeks laboratory is supported by the Biotechnology and Biological Sciences Research Council (BBSRC). This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy. NR 70 TC 0 Z9 0 U1 3 U2 3 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 23 PY 2017 VL 8 BP 1 EP 17 AR 14484 DI 10.1038/ncomms14484 PG 17 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL4IU UT WOS:000394585700001 PM 28230156 ER PT J AU Srivastava, S Andreev, M Levi, AE Goldfeld, DJ Mao, J Heller, WT Prabhu, VM de Pablo, JJ Tirrell, MV AF Srivastava, Samanvaya Andreev, Marat Levi, Adam E. Goldfeld, David J. Mao, Jun Heller, William T. Prabhu, Vivek M. de Pablo, Juan J. Tirrell, Matthew V. TI Gel phase formation in dilute triblock copolyelectrolyte complexes SO NATURE COMMUNICATIONS LA English DT Article ID BLOCK-COPOLYMER; MICELLES; DELIVERY; DRUG; NANOPARTICLES; SCATTERING; VESICLES; BEHAVIOR; DESIGN AB Assembly of oppositely charged triblock copolyelectrolytes into phase-separated gels at low polymer concentrations (<1% by mass) has been observed in scattering experiments and molecular dynamics simulations. Here we show that in contrast to uncharged, amphiphilic block copolymers that form discrete micelles at low concentrations and enter a phase of strongly interacting micelles in a gradual manner with increasing concentration, the formation of a dilute phase of individual micelles is prevented in polyelectrolyte complexation-driven assembly of triblock copolyelectrolytes. Gel phases form and phase separate almost instantaneously on solvation of the copolymers. Furthermore, molecular models of self-assembly demonstrate the presence of oligo-chain aggregates in early stages of copolyelectrolyte assembly, at experimentally unobservable polymer concentrations. Our discoveries contribute to the fundamental understanding of the structure and pathways of complexation-driven assemblies, and raise intriguing prospects for gel formation at extraordinarily low concentrations, with applications in tissue engineering, agriculture, water purification and theranostics. C1 [Srivastava, Samanvaya; Andreev, Marat; Levi, Adam E.; Goldfeld, David J.; Mao, Jun; de Pablo, Juan J.; Tirrell, Matthew V.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Srivastava, Samanvaya; Mao, Jun; de Pablo, Juan J.; Tirrell, Matthew V.] Argonne Natl Lab, Inst Mol Engn, Lemont, IL 60439 USA. [Heller, William T.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Prabhu, Vivek M.] NIST, Mat Measurement Lab, Gaithersburg, MD 20899 USA. RP de Pablo, JJ; Tirrell, MV (reprint author), Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.; de Pablo, JJ; Tirrell, MV (reprint author), Argonne Natl Lab, Inst Mol Engn, Lemont, IL 60439 USA. EM depablo@uchicago.edu; mtirrell@uchicago.edu RI Srivastava, Samanvaya/J-1977-2012; OI Srivastava, Samanvaya/0000-0002-3519-7224; Heller, William/0000-0001-6456-2975 FU U.S. Department of Commerce, National Institute of Standards and Technology, Center for Hierarchical Materials Design (CHiMaD) [70NANB14H012]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX We thank Prof. N.P. Balsara and J. Ting for insightful discussions and H. Acar, A. Marciel, X. Wei, C. Castle and Q. Xu for useful help in the experiments. We acknowledge the gracious support from C. Gao and T.-H. Kang at ORNL, and X. Zuo, B. Lee and J.E. Ernst at ANL during scattering experiments. This work was performed under the following financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This research also used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under contract no. DE-AC02-06CH11357. NR 60 TC 0 Z9 0 U1 12 U2 12 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 23 PY 2017 VL 8 AR 14131 DI 10.1038/ncomms14131 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL4IJ UT WOS:000394584600001 PM 28230046 ER PT J AU Gomez-Gualdron, DA Simon, CM Lassman, W Chen, D Martin, RL Haranczyk, M Farha, OK Smit, B Snurr, RQ AF Gomez-Gualdron, Diego A. Simon, Cory M. Lassman, William Chen, David Martin, Richard L. Haranczyk, Maciej Farha, Omar K. Smit, Berend Snurr, Randall Q. TI Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials SO CHEMICAL ENGINEERING SCIENCE LA English DT Article DE Gas storage; Molecular simulation; Metal-organic frameworks; Open metal sites; Dispersion interactions ID METAL-ORGANIC FRAMEWORKS; NATURAL-GAS STORAGE; GAUSSIAN-BASIS SETS; IN-SILICO DESIGN; TRANSFERABLE POTENTIALS; MOLECULAR CALCULATIONS; ISORETICULAR SERIES; PHASE-EQUILIBRIA; WORKING CAPACITY; BUILDING UNITS AB The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc(STP)/cc that a viable adsorbent material should achieve to yield a driving range competitive with incumbent fuels. However, recent computational screening of hundreds of thousands of materials suggests that the target is unattainable. In this work, we aim to determine whether the observed limits in deliverable capacity (similar to 200 cc(STP)/cc) are fundamental limits arising from thermodynamic or material design constraints. Our efforts focus on simulating methane adsorption isotherms in a large number of systems, resulting in a broad exploration of different combinations of spatial distributions and energetics of adsorption sites. All systems were classified into five adsorption scenarios with varying degrees of realism in the manner that adsorption sites are created and endowed with energetics. The scenarios range from methane adsorption on discrete idealized lattice sites to adsorption in metal-organic frameworks with coordinatively unsaturated sites (CUS) provided by metalated catechol groups. Our findings strongly suggest that the ARPA-E target is unattainable, although not due to thermodynamic constraints but due to material design constraints. On the other hand, we also find that the currently observed deliverable capacity limits may be moderately surpassed. For instance, incorporation of CUS in IRMOF-10 is predicted to yield a 217 cc(STP)/cc deliverable capacity. The modified material has a similar to 0.85 void fraction and a heat of adsorption of similar to 15 kJ/mol. This suggests that similar, moderate improvements over existing materials could be achieved as long as CUS incorporation still maintains a relatively large void fraction. Nonetheless, we conclude that more significant improvements in deliverable capacity will require changes in the currently proposed operation conditions. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Gomez-Gualdron, Diego A.; Lassman, William; Snurr, Randall Q.] Northwestern Univ, Dept Chem & Biol Engn, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Simon, Cory M.; Smit, Berend] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94709 USA. [Martin, Richard L.; Haranczyk, Maciej] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Martin, Richard L.] IBM Almaden Res Ctr, Watson Grp, San Jose, CA 95210 USA. [Farha, Omar K.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Farha, Omar K.] King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah 22254, Saudi Arabia. [Smit, Berend] Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, Rue Ind 17, CH-1951 Sion, Switzerland. EM snurr@northwestern.edu RI Smit, Berend/B-7580-2009; Faculty of, Sciences, KAU/E-7305-2017; OI Smit, Berend/0000-0003-4653-8562; Simon, Cory/0000-0002-8181-9178 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362] FX This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, under Award DE-FG02-12ER16362. The computations were made possible by the high performance computing system QUEST at Northwestern University and the NERSC computing resources of the U.S. Department of Energy. NR 73 TC 0 Z9 0 U1 12 U2 12 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0009-2509 EI 1873-4405 J9 CHEM ENG SCI JI Chem. Eng. Sci. PD FEB 23 PY 2017 VL 159 BP 18 EP 30 DI 10.1016/j.ces.2016.02.030 PG 13 WC Engineering, Chemical SC Engineering GA EI7LC UT WOS:000392678300003 ER PT J AU Bredeweg, EL Pomraning, KR Dai, ZY Nielsen, J Kerkhoven, EJ Baker, SE AF Bredeweg, Erin L. Pomraning, Kyle R. Dai, Ziyu Nielsen, Jens Kerkhoven, Eduard J. Baker, Scott E. TI A molecular genetic toolbox for Yarrowia lipolytica SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Correction C1 [Bredeweg, Erin L.; Baker, Scott E.] Earth & Biol Sci Directorate, Environm Mol Sci Lab, Richland, WA 99354 USA. [Pomraning, Kyle R.; Dai, Ziyu] Pacific Northwest Natl Labs, Chem & Biol Proc Dev Grp, Energy & Environm Directorate, Richland, WA 99354 USA. [Nielsen, Jens; Kerkhoven, Eduard J.] Chalmers, Dept Biol & Biol Engn, Syst & Synthet Biol, Gothenburg, Sweden. [Nielsen, Jens] Tech Univ Denmark, Novo Nordisk Fdn, Ctr Biosustainabil, Horsholm, Denmark. [Bredeweg, Erin L.; Baker, Scott E.] Battelle EMSL, Dept Energy, 3335 Innovat Blvd, Richland, WA 99354 USA. RP Bredeweg, EL; Baker, SE (reprint author), Battelle EMSL, Dept Energy, 3335 Innovat Blvd, Richland, WA 99354 USA. EM erin.bredeweg@pnnl.gov; scott.baker@pnnl.gov NR 2 TC 0 Z9 0 U1 2 U2 2 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD FEB 22 PY 2017 VL 10 AR 45 DI 10.1186/s13068-017-0731-2 PG 1 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EN0LN UT WOS:000395701600001 PM 28239417 ER PT J AU Garner, LE Steirer, KX Young, JL Anderson, NC Miller, EM Tinkham, JS Deutsch, TG Sellinger, A Turner, JA Neale, NR AF Garner, Logan E. Steirer, K. Xerxes Young, James L. Anderson, Nicholas C. Miller, Elisa M. Tinkham, Jonathan S. Deutsch, Todd G. Sellinger, Alan Turner, John A. Neale, Nathan R. TI Covalent Surface Modification of Gallium Arsenide Photocathodes for Water Splitting in Highly Acidic Electrolyte SO CHEMSUSCHEM LA English DT Article DE covalent surface attachment; gallium arsenide; photoelectrochemistry; surface dipole; water splitting ID WET CHEMICAL FUNCTIONALIZATION; GRIGNARD REACTION SEQUENCE; EARTH-ABUNDANT CATALYSTS; SI(111) SURFACES; HYDROGEN; ALKYLATION; MONOLAYERS; EFFICIENCY; CELLS AB Efficient water splitting using light as the only energy input requires stable semiconductor electrodes with favorable energetics for the water-oxidation and proton-reduction reactions. Strategies to tune electrode potentials using molecular dipoles adsorbed to the semiconductor surface have been pursued for decades but are often based on weak interactions and quickly react to desorb the molecule under conditions relevant to sustained photoelectrolysis. Here, we show that covalent attachment of fluorinated, aromatic molecules to p-GaAs(100) surfaces can be employed to tune the photocurrent onset potentials of p-GaAs(100) photocathodes and reduce the external energy required for water splitting. Results indicate that initial photocurrent onset potentials can be shifted by nearly 150 mV in pH -0.5 electrolyte under 1 Sun (1000 Wm(-2)) illumination resulting from the covalently bound surface dipole. Though Xray photoelectron spectroscopy analysis reveals that the covalent molecular dipole attachment is not robust under extended 50h photoelectrolysis, the modified surface delays arsenic oxide formation that results in a p-GaAs(100) photoelectrode operating at a sustained photocurrent density of -20.5 mA cm(-2) within -0.5 V of the reversible hydrogen electrode. C1 [Garner, Logan E.; Young, James L.; Anderson, Nicholas C.; Miller, Elisa M.; Deutsch, Todd G.; Sellinger, Alan; Turner, John A.; Neale, Nathan R.] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA. [Steirer, K. Xerxes] Natl Renewable Energy Lab, Ctr Mat Sci, Golden, CO 80401 USA. [Steirer, K. Xerxes] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA. [Tinkham, Jonathan S.; Sellinger, Alan] Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA. [Tinkham, Jonathan S.; Sellinger, Alan] Colorado Sch Mines, Mat Sci Program, Golden, CO 80401 USA. RP Neale, NR (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA. EM Nathan.neale@nrel.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, Solar Photochemistry Program [DE-AC36-08GO28308]; U.S. DOE Office of Energy Efficiency and Renewable Energy Fuel Cell Technologies Office FX Initial conception and experiments were conducted under NREL's Laboratory Directed Research and Development (LDRD) Program. Experimental design, data collection, and analysis, as well as manuscript preparation were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, Solar Photochemistry Program under contract number DE-AC36-08GO28308 to NREL. T.G.D. and J.L.Y. acknowledge support from the U.S. DOE Office of Energy Efficiency and Renewable Energy Fuel Cell Technologies Office. NR 38 TC 0 Z9 0 U1 2 U2 2 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1864-5631 EI 1864-564X J9 CHEMSUSCHEM JI ChemSusChem PD FEB 22 PY 2017 VL 10 IS 4 BP 767 EP 773 DI 10.1002/cssc.201601408 PG 7 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EO9KB UT WOS:000397006500016 PM 27943610 ER PT J AU McBriarty, ME von Rudorff, GF Stubbs, JE Eng, PJ Blumberger, J Ross, KM AF McBriarty, Martin E. von Rudorff, Guido Falk Stubbs, Joanne E. Eng, Peter J. Blumberger, Jochen Ross, Kevin M. TI Dynamic Stabilization of Metal Oxide-Water Interfaces SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID ALPHA-FE2O3 CRYSTAL FACES; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS; BOND-VALENCE; DIFFERENTIAL EVOLUTION; SURFACE-STRUCTURE; IRON-OXIDES; HEMATITE; REACTIVITY; SPECTROSCOPY AB The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (alpha-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1 (1) over bar 02) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locations and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pK(a) prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide water interfaces. C1 [McBriarty, Martin E.; Ross, Kevin M.] Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. [von Rudorff, Guido Falk; Blumberger, Jochen] UCL, Dept Phys & Astron, London WC1E 6BT, England. [Stubbs, Joanne E.; Eng, Peter J.] Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60439 USA. RP McBriarty, ME; Ross, KM (reprint author), Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. EM martin.mcbriarty@pnnl.gov; kevin.rosso@pnnl.gov OI von Rudorff, Guido Falk/0000-0001-7987-4330 FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Chemical Sciences, Geosciences, and Biosciences Division, through its Geosciences program at Pacific Northwest National Laboratory (PNNL); U.S. DOE [DE-AC05-76RL01830]; Office of Biological and Environmental Research; National Science Foundation - Earth Sciences [EAR-1128799]; DOE - Geosciences [DE-FG02-94ER14466]; Argonne National Laboratory [DE-AC02-06CH11357]; University College London; PNNL through BES Geosciences program; Materials Chemistry Consortium (EPSRC) [EP/L000202]; Microsoft Azure Sponsorship; Amazon AWS Research Grant FX This material is based upon work supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Chemical Sciences, Geosciences, and Biosciences Division, through its Geosciences program at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated by Battelle Memorial Institute under Contract No. DE-AC05-76RL01830 for the U.S. DOE. The research was performed in part using the Cascade supercomputer and experimental capabilities at the Environmental and Molecular Sciences Laboratory, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research. CTR measurements were performed at GeoSoilEnviroCARS (The University of Chicago, Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation - Earth Sciences (EAR-1128799) and DOE - Geosciences (DE-FG02-94ER14466). The APS is a U.S. DOE Office of Science User Facility operated by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. G.F.v.R. gratefully acknowledges a Ph.D. studentship cosponsored by University College London and PNNL through its BES Geosciences program. MD simulations were carried out on ARCHER, the UK national HPC facility (Edinburgh), to which access was granted via the ARCHER Leadership pilot call and the Materials Chemistry Consortium (EPSRC grant EP/L000202). Data analysis was carried out with computing resources provided through a Microsoft Azure Sponsorship and Amazon AWS Research Grant and supported by software made available by Tableau Inc. We thank Tim Droubay for assistance with LEED and XPS measurements. NR 49 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 22 PY 2017 VL 139 IS 7 BP 2581 EP 2584 DI 10.1021/jacs.6b13096 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EL7VK UT WOS:000394829200012 PM 28173705 ER PT J AU Ngo, KT McKinnon, M Mahanti, B Narayanan, R Grills, DC Ertem, MZ Rochford, J AF Ngo, Ken T. McKinnon, Meaghan Mahanti, Bani Narayanan, Remya Grills, David C. Ertem, Mehmed Z. Rochford, Jonathan TI Turning on the Protonation-First Pathway for Electrocatalytic CO2 Reduction by Manganese Bipyridyl Tricarbonyl Complexes SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID CO2-TO-CO ELECTROCHEMICAL CONVERSION; HOMOGENEOUS REDOX CATALYSIS; CARBON-DIOXIDE REDUCTION; WEAK BRONSTED ACIDS; LOCAL PROTON SOURCE; MOLECULAR CATALYSIS; CYCLIC VOLTAMMETRY; PHOTOCHEMICAL REDUCTION; COBALT PORPHYRINS; EXCITED-STATES AB Electrocatalytic reduction of CO2 to CO is reported for the complex, {fac-Mni([(MeO)(2)Ph](2)bpy)-(CO)(3)(CH3CN)} (OTf), containing four pendant methoxy groups, where [(MeO)(2)Ph](2)bpy = 6,6'-bis(2,6-dimethoxy-phenyl)-2,2'-bipyridine. In addition to a steric influence similar to that previously established [Sampson, M. D. et al. J. Am. Chem. Soc. 2014, 136, 5460-5471] for the 6,6'-dimesity1-2,2'- bipyridine ligand in [fac-Mn-I(mes(2)bpy) (CO)(3) (CH3CN)]-(OTf), which prevents Mn-0-Mn-0 dimerization, the [(MeO)(2)Ph](2)bpy ligand introduces an additional electronic influence combined with a weak allosteric hydrogen-bonding interaction that significantly lowers the activation barrier for C-OH bond cleavage from the metallocarboxylic acid intermediate. This provides access to the thus far elusive protonation-first pathway, minimizing the required overpotential for electrocatalytic CO2 to CO conversion by Mn(I) polypyridyl catalysts, while concurrently maintaining a respectable turnover frequency. Comprehensive electrochemical and computational studies here confirm the positive influence of the [(MeO)2Ph]2bpy ligand framework on electrocatalytic CO2 reduction and its dependence upon the concentration and pK(a) of the external Bronsted acid proton source (water, methanol, trifluoroethanol, and phenol) that is required for this class of manganese catalyst. Linear sweep voltammetry studies show that both phenol and trifluoroethanol as proton sources exhibit the largest protonation-first catalytic currents in combination with {fac-Mn-I(MeO)(2)Ph](2)bpy)(CO)(3)(CH3CN)}(OTf) saving up to 0.55 V in overpotential with respect to the thermodynamically demanding reduction-first pathway, while bulk electrolysis studies confirm a high product selectivity for CO formation. To gain further insight into catalyst activation, time-resolved infrared (TRIR) spectroscopy combined with pulse-radiolysis (PR-TRIR), infrared spectroelectrochemistry, and density functional theory calculations were used to establish the v(CO) stretching frequencies and energetics of key redox intermediates relevant to catalyst activation. C1 [Ngo, Ken T.; McKinnon, Meaghan; Mahanti, Bani; Narayanan, Remya; Rochford, Jonathan] Univ Massachusetts Boston, Dept Chem, 100 Morrissey Blvd, Boston, MA 02125 USA. [Grills, David C.; Ertem, Mehmed Z.] Brookhaven Natl Lab, Energy & Photon Sci Directorate, Div Chem, Upton, NY 11973 USA. RP Rochford, J (reprint author), Univ Massachusetts Boston, Dept Chem, 100 Morrissey Blvd, Boston, MA 02125 USA.; Grills, DC; Ertem, MZ (reprint author), Brookhaven Natl Lab, Energy & Photon Sci Directorate, Div Chem, Upton, NY 11973 USA. EM dcgrills@bnl.gov; mzertem@bnl.gov; jonathan.rochford@umb.edu FU National Science Foundation [CHE-1301132]; U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences [DE-SC0012704]; DOE FX J.R. thanks the National Science Foundation for support under grant number CHE-1301132. The work at BNL (D.C.G. and M.Z.E.) and use of the Van de Graaff facility of the BNL Accelerator Center for Energy Research were supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences, under contract no. DE-SC0012704. K.T.N. is grateful to the DOE for an Office of Science Graduate Student Research (SCGSR) award. This research used resources of the Center for Functional Nanomaterials (CFN) for the fabrication of optics for PR-TRIR experiments. The CFN is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory operating under Contract No. DE-SC0012704. NR 99 TC 0 Z9 0 U1 22 U2 22 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 22 PY 2017 VL 139 IS 7 BP 2604 EP 2618 DI 10.1021/jacs.6b08776 PG 15 WC Chemistry, Multidisciplinary SC Chemistry GA EL7VK UT WOS:000394829200017 PM 28118005 ER PT J AU Melo, MN Arnarez, C Sikkema, H Kumar, N Walko, M Berendsen, HJC Kocer, A Marrink, SJ Ingolfsson, HI AF Melo, Manuel N. Arnarez, Clement Sikkema, Hendrik Kumar, Neeraj Walko, Martin Berendsen, Herman J. C. Kocer, Armagan Marrink, Siewert J. Ingolfsson, Helgi I. TI High-Throughput Simulations Reveal Membrane-Mediated Effects of Alcohols on MscL Gating SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; MECHANOSENSITIVE ION-CHANNEL; LATERAL PRESSURE PROFILES; COARSE-GRAINED MODEL; SHORT-CHAIN ALCOHOLS; PROTEIN FUNCTION; LIPID-BILAYER; MYCOBACTERIUM-TUBERCULOSIS; ESCHERICHIA-COLI; FORCE-FIELD AB The mechanosensitive channels of large conductance (MscL) are bacterial membrane proteins that serve as last resort emergency release valves in case of severe osmotic downshock. Sensing bilayer tension, MscL channels are sensitive to changes in the bilayer environment and are, therefore, an ideal test case for exploring membrane protein coupling. Here, we use high-throughput coarse-grained molecular dynamics simulations to characterize MscL gating kinetics in different bilayer environments under the influence of alcohols. We performed over five hundred simulations to obtain sufficient statistics to reveal the subtle effects of changes in the membrane environment on MscL gating. MscL opening times were found to increase with the addition of the straight chain alcohols ethanol, octanol, and to some extent dodecanol but not with hexadecanol. Increasing concentration of octanol increased the impeding effect, but only up to 10-20 mol %. Our in silico predictions were experimentally confirmed using reconstituted MscL in a liposomal fluorescent efflux assay. Our combined data reveal that the effect of alcohols on MscL gating arises not through specific binding sites but through a combination of the alcohol-induced changes to a number of bilayer properties and their alteration of the MscL bilayer interface. Our work provides a key example of how extensive molecular simulations can be used to predict the functional modification of membrane proteins by subtle changes in their bilayer environment. C1 [Melo, Manuel N.; Arnarez, Clement; Sikkema, Hendrik; Walko, Martin; Berendsen, Herman J. C.; Marrink, Siewert J.; Ingolfsson, Helgi I.] Univ Groningen, Groningen Biomol Sci & Biotechnol Inst, Nijenborgh 7, NL-9747 AG Groningen, Netherlands. [Melo, Manuel N.; Arnarez, Clement; Sikkema, Hendrik; Berendsen, Herman J. C.; Marrink, Siewert J.; Ingolfsson, Helgi I.] Univ Groningen, Zernike Inst Adv Mat, Nijenborgh 4, NL-9747 AG Groningen, Netherlands. [Kumar, Neeraj] Univ Groningen, Groningen Inst Evolutionary Life Sci, Nijenborgh 7, NL-9747 AG Groningen, Netherlands. [Kocer, Armagan] Univ Groningen, Univ Med Ctr Groningen, Dept Neurosci, Antonius Deusinglaan 1, NL-9713 AV Groningen, Netherlands. [Ingolfsson, Helgi I.] Lawrence Livermore Natl Lab, Biosci & Biotechnol Div, Phys & Life Sci Directorate, Livermore, CA USA. RP Ingolfsson, HI (reprint author), Univ Groningen, Groningen Biomol Sci & Biotechnol Inst, Nijenborgh 7, NL-9747 AG Groningen, Netherlands.; Ingolfsson, HI (reprint author), Univ Groningen, Zernike Inst Adv Mat, Nijenborgh 4, NL-9747 AG Groningen, Netherlands.; Ingolfsson, HI (reprint author), Lawrence Livermore Natl Lab, Biosci & Biotechnol Div, Phys & Life Sci Directorate, Livermore, CA USA. EM ingolfsson@gmail.com RI Marrink, Siewert /G-3706-2014 FU Netherlands Organization for Scientific Research (NWO) - Veni grant [722.013.010]; TOP grant; Rubicon grant; European Research Council Starting Grant [208814]; Dutch National Computing Facilities Foundation (NCF) through NWO; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was supported by grants from The Netherlands Organization for Scientific Research (NWO): M.N.M. was supported by a Veni grant (No. 722.013.010), S.J.M. was supported by a TOP grant, and H.I.I. was supported by a Rubicon grant. A.K. was supported by a European Research Council Starting Grant (No. 208814). Computer access was granted from the Dutch National Computing Facilities Foundation (NCF) through NWO. Part of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Release number: LLNL-JRNL-715277. NR 67 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 22 PY 2017 VL 139 IS 7 BP 2664 EP 2671 DI 10.1021/jacs.6b11091 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EL7VK UT WOS:000394829200023 PM 28122455 ER PT J AU Kitchaev, DA Dacek, ST Sun, WH Ceder, G AF Kitchaev, Daniil A. Dacek, Stephen T. Sun, Wenhao Ceder, Gerbrand TI Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID X-RAY-DIFFRACTION; OCTAHEDRAL MOLECULAR-SIEVES; MANGANESE OXIDE; LITHIUM BATTERIES; ELECTROCHEMICAL PROPERTIES; CRYSTAL-STRUCTURE; CATHODE MATERIAL; SPINEL PHASE; GAMMA-MNOOH; WATER AB While control over crystal structure is one of the primary objectives in crystal growth, the present lack of predictive understanding of the mechanisms driving structure selection precludes the predictive synthesis of polymorphic materials. We address the formation of off-stoichiometric intermediates as one such handle driving polymorph selection in the diverse class of MnO2-framework structures. Specifically, we build on the recent benchmark of the SCAN functional for the ab initio modeling of MnO2 to examine the effect of alkali-insertion, protonation, and hydration to, derive the thermodynamic conditions favoring the formation of the most common MnO, phases-beta, gamma, R, alpha, delta, and lambda-from aqueous solution. We explain the phase selection trends through the geometric and chemical compatibility of the alkali cations and the available phases, the interaction of water with the system, and the critical role of protons. Our results offer both a quantitative synthesis roadmap for this important class of functional oxides, and a description of the various structural phase transformations that may occur in this system. C1 [Kitchaev, Daniil A.; Dacek, Stephen T.; Sun, Wenhao; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Sun, Wenhao; Ceder, Gerbrand] LBNL, Div Mat Sci, Berkeley, CA 94720 USA. [Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Kitchaev, DA; Ceder, G (reprint author), MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA.; Ceder, G (reprint author), LBNL, Div Mat Sci, Berkeley, CA 94720 USA.; Ceder, G (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM dkitch@mit.edu; gceder@berkeley.edu FU Center for Next-Generation of Materials by Design; Energy Frontier Research Center - U.S. Department of Energy, Office of Basic Energy Science; NSF Software Infrastructure for Sustained Innovation (SI2-SSI) Collaborative Research program of the National Science Foundation [OCI-1147503]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors of this work would like to thank Patrick Huck for assistance with the Materials Project infrastructure. This work was supported by the Center for Next-Generation of Materials by Design, an Energy Frontier Research Center funded by U.S. Department of Energy, Office of Basic Energy Science. Data dissemination through the Materials Project was supported by the NSF Software Infrastructure for Sustained Innovation (SI2-SSI) Collaborative Research program of the National Science Foundation under Award No. OCI-1147503. Computational resources for this project were provided by the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 78 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 22 PY 2017 VL 139 IS 7 BP 2672 EP 2681 DI 10.1021/jacs.6b11301 PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA EL7VK UT WOS:000394829200024 PM 28140575 ER PT J AU Perras, FA Padmos, JD Johnson, RL Wang, LL Schwartz, TJ Kobayashi, T Horton, JH Dumesic, JA Shanks, BH Johnson, DD Pruski, M AF Perras, Frederic A. Padmos, J. Daniel Johnson, Robert L. Wang, Lin-Lin Schwartz, Thomas J. Kobayashi, Takeshi Horton, J. Hugh Dumesic, James A. Shanks, Brent H. Johnson, Duane D. Pruski, Marek TI Characterizing Substrate-Surface Interactions on Alumina-Supported Metal Catalysts by Dynamic Nuclear Polarization Enhanced Double-Resonance NMR Spectroscopy SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID SOLID-STATE NMR; RAY-ABSORPTION SPECTROSCOPY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; QUADRUPOLAR NUCLEI; C-13 NMR; DISTANCE MEASUREMENT; AU NANOPARTICLES; DFT CALCULATIONS; CHEMICAL-SHIFTS AB The characterization of nanometer-scale interactions between carbon-containing substrates and alumina surfaces is of paramount importance to industrial and academic catalysis applications, but it is also very challenging. Here, we demonstrate that dynamic nuclear polarization surface-enhanced NMR spectroscopy (DNP SENS) allows the unambiguous description of the coordination geometries and conformations of the substrates at the alumina surface through high-resolution measurements of C-13-(27)A1 distances. We apply this new technique to elucidate the molecular-level geometry of C-13 enriched methionine and natural abundance poly(vinyl alcohol) adsorbed on gamma-Al2O3-supported Pd catalysts, and we support these results with element specific X-ray absorption near-edge measurements. This work clearly demonstrates a surprising bimodal coordination of methionine at the Pd-Al2O3 interface. C1 [Perras, Frederic A.; Wang, Lin-Lin; Kobayashi, Takeshi; Johnson, Duane D.; Pruski, Marek] US DOE, Ames Lab, Ames, IA 50011 USA. [Padmos, J. Daniel; Horton, J. Hugh] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada. [Johnson, Robert L.; Shanks, Brent H.; Johnson, Duane D.] Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Schwartz, Thomas J.; Dumesic, James A.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. [Johnson, Duane D.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Pruski, Marek] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Schwartz, Thomas J.] Univ Maine, Dept Chem & Biol Engn, Orono, ME 04469 USA. RP Pruski, M (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.; Pruski, M (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA. EM mpruski@iastate.edu FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences (SSNMR); Materials Science and Engineering Division; Laboratory Directed Research and Development (LDRD) program at the Ames Laboratory; Iowa State University [DE-AC02-07CH11358]; NSERC (Natural Sciences and Engineering Research Council of Canada); Government of Canada for a Banting Postdoctoral Fellowship; National Science Foundation Engineering Research Center program [EEC-0813570]; Queen's University; NSERC; Canadian Institutes of Health Research; Province of Saskatchewan; Western Economic Diversification Canada; University of Saskatchewan; CLS Graduate and Post-Doctoral Student Travel Support Program; National Science Foundation Graduate Research Fellowship Program [DGE-1256259] FX This research was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences (SSNMR), and Materials Science and Engineering Division (DFT calculations). F.A.P. is supported through a Spedding Fellowship funded by the Laboratory Directed Research and Development (LDRD) program at the Ames Laboratory. Ames Laboratory is operated for the DOE by Iowa State University under Contract No. DE-AC02-07CH11358. F.P. also thanks NSERC (Natural Sciences and Engineering Research Council of Canada) and the Government of Canada for a Banting Postdoctoral Fellowship. B.H.S., T.J.S., and J.A.D. thank the National Science Foundation Engineering Research Center program (EEC-0813570) for support. J.H.H. thanks the NSERC Discovery Grant program for research support. Support for J.D.P. was provided by NSERC and Queen's University. The authors would also like to thank the SXRMB beamline staff at the Canadian Light Source (CLS). The CLS is supported by NSERC, the Canadian Institutes of Health Research, the Province of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan. J.D.P. also acknowledges the receipt of support from the CLS Graduate and Post-Doctoral Student Travel Support Program. T.J.S. acknowledges support from the National Science Foundation Graduate Research Fellowship Program (DGE-1256259). NR 62 TC 0 Z9 0 U1 16 U2 16 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 22 PY 2017 VL 139 IS 7 BP 2702 EP 2709 DI 10.1021/jacs.6b11408 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EL7VK UT WOS:000394829200027 PM 28112506 ER PT J AU Sun, Q Aguila, B Perman, J Earl, LD Abney, CW Cheng, YC Wei, H Nguyen, N Wojtas, L Ma, SQ AF Sun, Qi Aguila, Briana Perman, Jason Earl, Lyndsey D. Abney, Carter W. Cheng, Yuchuan Wei, Hao Nguyen, Nicholas Wojtas, Lukasz Ma, Shengqian TI Postsynthetically Modified Covalent Organic Frameworks for Efficient and Effective Mercury Removal SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID HEAVY-METALS; ENVIRONMENTAL REMEDIATION; POROUS FRAMEWORKS; MESOPOROUS SILICA; AQUEOUS-SOLUTION; AQUATIC SYSTEMS; RAPID REMOVAL; WATER; CRYSTALLINE; CAPTURE AB A key challenge in environmental remediation is the design of adsorbents bearing an abundance of accessible chelating sites with high affinity, to achieve both rapid uptake and high capacity for the contaminants. Herein, we demonstrate how two-dimensional covalent organic frameworks (COFs) with well-defined mesopore structures display the right combination of properties to serve as a scaffold for decorating coordination sites to create ideal adsorbents. The proof-of-concept design is illustrated by modifying sulfur derivatives on a newly designed vinyl-functionalized mesoporous COF (COF-V) via thiol-ene "click" reaction. Representatively, the material (COF-S-SH) synthesized by treating COF-V with 1,2-ethanedithiol exhibits high efficiency in removing mercury from aqueous solutions and the air, affording He and H-g(0) capacities of 1350 and 863 mg g(-1), respectively, surpassing all those of thiol and thioether functionalized materials reported thus far. More significantly, COF-S-SH demonstrates an ultrahigh distribution coefficient value (K-d) of 2.3 X 10(9) mL g(-1), which allows it to rapidly reduce the Hg2+ concentration from 5 ppm to less than 0.1 ppb, well below the acceptable limit in drinking water (2 ppb). We attribute the impressive performance to the synergistic effects arising from densely populated chelating groups with a strong binding ability within ordered mesopores that allow rapid diffusion of mercury species throughout the material. X-ray absorption fine structure (XAFS) spectroscopic studies revealed that each Hg is bound exclusively by two S via intramolecular cooperativity in COF-S-SH, further interpreting its excellent affinity. The results presented here thus reveal the exceptional potential of COFs for high-performance environmental remediation. C1 [Sun, Qi; Aguila, Briana; Perman, Jason; Nguyen, Nicholas; Wojtas, Lukasz; Ma, Shengqian] Univ S Florida, Dept Chem, 4202 East Fowler Ave, Tampa, FL 33620 USA. [Earl, Lyndsey D.; Abney, Carter W.] Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. [Cheng, Yuchuan] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Zhejiang Key Lab Addit Mfg Mat, 1219 Zhongguan West Rd, Ningbo 315201, Zhejiang, Peoples R China. [Wei, Hao] Shanghai Jiao Tong Univ, Sch Elect Informat & Elect Engn, Shanghai 200240, Peoples R China. RP Ma, SQ (reprint author), Univ S Florida, Dept Chem, 4202 East Fowler Ave, Tampa, FL 33620 USA. EM sqma@usfe.du RI Ma, Shengqian/B-4022-2012; OI Ma, Shengqian/0000-0002-1897-7069; Abney, Carter/0000-0002-1809-9577; Perman, Jason/0000-0003-4894-3561 FU University of South Florida; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy [DE-AC05-00OR22725]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515] FX We acknowledge the University of South Florida for financial support of this work. Work by L.D.E. and C.W.A. was supported financially by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. We acknowledge the help from Dr. Zachary D. Atlas in the Geochemical Analysis at USF with the ICP-OES/MS experiments. NR 93 TC 0 Z9 0 U1 63 U2 63 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 22 PY 2017 VL 139 IS 7 BP 2786 EP 2793 DI 10.1021/jacs.6b12885 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EL7VK UT WOS:000394829200037 PM 28222608 ER PT J AU Young, J Moon, EJ Mukherjee, D Stone, G Gopalan, V Alem, N May, SJ Rondinelli, JM AF Young, Joshua Moon, Eun Ju Mukherjee, Debangshu Stone, Greg Gopalan, Venkatraman Alem, Nasim May, Steven J. Rondinelli, James M. TI Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID X-RAY-DIFFRACTION; MAGNETIC-STRUCTURES; IMPROPER FERROELECTRICITY; CRYSTAL-STRUCTURE; PHASE-TRANSITION; BROWNMILLERITE; TEMPERATURE; SUPERLATTICES; PEROVSKITES; CA2FE2O5 AB One synthetic modality for materials discovery proceeds by forming mixtures of two or more compounds. In transition metal oxides (TMOs), chemical substitution often obeys Vegard's principle, and the resulting structure and properties of the derived phase follow from its components. A change in the assembly of the components into a digital nanostructure, however, can stabilize new polymorphs and properties not observed in the constituents. Here we formulate and demonstrate a crystal chemistry design approach for realizing digital TMOs without inversion symmetry by combining two centrosymmetric compounds, utilizing periodic anion-vacancy order to generate multiple polyhedra that together with cation order produce a polar structure. We next apply this strategy to two brownmillerite-structured TMOs known to display centrosymmetric crystal structures in their bulk, Ca2Fe2O5 and Sr2Fe2O5. We then realize epitaxial (SrFeO2.5)(1)/(CaFeO2.5)(1) thin film superlattices possessing both anion-vacancy order and Sr and Ca chemical order at the subnanometer scale, confirmed through synchrotron-based diffraction and aberration corrected electron microscopy. Through a detailed symmetry analysis and density functional theory calculations, we show that A-site cation ordering lifts inversion symmetry in the superlattice and produces a polar compound. Our results demonstrate how control of anion and cation order at the nanoscale can be utilized to produce acentric structures markedly different than their constituents and open a path toward novel structure-based property design. C1 [Young, Joshua; Moon, Eun Ju; May, Steven J.] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Young, Joshua; Rondinelli, James M.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Mukherjee, Debangshu; Stone, Greg; Gopalan, Venkatraman; Alem, Nasim] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. [Rondinelli, James M.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. Naval Res Lab, 4555 Overlook Ave SW, Washington, DC 20375 USA. RP Rondinelli, JM (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.; Rondinelli, JM (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jrondinelli@northwestem.edu RI Rondinelli, James/A-2071-2009; May, Steven/D-8563-2011 OI Rondinelli, James/0000-0003-0508-2175; May, Steven/0000-0002-8097-1549 FU National Science Foundation [DMR-1420620, DMR-1151649]; U.S. DOE, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Penn State MRSEC, Center for Nanoscale Science [NSF DMR-1420620]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; DOE-BES [DE-AC02-06CH11357] FX J.Y. and J.M.R. were supported by the National Science Foundation under grant no. DMR-1420620 and U.S. DOE, Office of Basic Energy Sciences, grant no. DE-AC02-06CH11357, respectively. J.M.R. thanks K.R. Poeppelmeier for insightful discussions. E.J.M. and S.J.M. were supported by the National Science Foundation under grant No. DMR-1151649. D.M., G.S., V.G., and N.A. were funded by the Penn State MRSEC, Center for Nanoscale Science, under the award NSF DMR-1420620. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. We thank C. Schleputz and J. Karapetrova for assistance with the synchrotron measurements. DFT calculations were performed on the CARBON cluster at the Center for Nanoscale Materials (Argonne National Laboratory, supported by DOE-BES DE-AC02-06CH11357). NR 64 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 22 PY 2017 VL 139 IS 7 BP 2833 EP 2841 DI 10.1021/jacs.6b10697 PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EL7VK UT WOS:000394829200043 PM 28161942 ER PT J AU Lee, E Iddir, H Benedek, R AF Lee, Eunseok Iddir, Hakim Benedek, Roy TI Rapidly convergent cluster expansion and application to lithium ion battery materials SO PHYSICAL REVIEW B LA English DT Article ID TRANSITION-METAL OXIDES; DENSITY-FUNCTIONAL CALCULATIONS; INITIO MOLECULAR-DYNAMICS; CATHODE MATERIALS; LINIO2; CHEMISTRY; NMR; ENVIRONMENTS; SUBSTITUTION; PERFORMANCE AB The convergence of a cluster expansion for lithium transition-metal (TM) oxides is improved by explicit treatment of TM magnetic moments. The approach is applied to layered LiCoyNi1-yO2 (NC). The ground state and low-lying excited state structures are identified, and the distribution of TM ions and magnetic moment in those structures is investigated to explain the origin of Ni-antisite ions and Jahn-Teller distortion. The developed model also reveals the mechanisms governing the atomic arrangement of NC, including in-plane Co-Co vs Co-Ni competition, magnetic frustration vs disproportionation competition, and cationic interactions spanning adjacent layers. C1 [Lee, Eunseok] Univ Alabama, Dept Mech & Aerosp Engn, Huntsville, AL 35899 USA. [Iddir, Hakim] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Benedek, Roy] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Lee, E (reprint author), Univ Alabama, Dept Mech & Aerosp Engn, Huntsville, AL 35899 USA. EM eunseok.lee@uah.edu FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; UChicago Argonne, LLC, Operator of Argonne National Laboratory; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; Vehicle Technologies Office (VTO); Hybrid Electric Systems Program; Battery RD FX This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The work at Argonne was performed under the auspices of UChicago Argonne, LLC, Operator of Argonne National Laboratory. Argonne, a U.S. Department of Energy Office of Science laboratory, which is operated under Contract No. DE-AC02-06CH11357. H.I. and R.B. acknowledge support from the Vehicle Technologies Office (VTO), Hybrid Electric Systems Program, David Howell (Manager), Battery R&D, Peter Faguy (Technology Manager), at the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy. NR 49 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 22 PY 2017 VL 95 IS 8 AR 085134 DI 10.1103/PhysRevB.95.085134 PG 6 WC Physics, Condensed Matter SC Physics GA EL5KV UT WOS:000394660900006 ER PT J AU Lin, SZ Kogan, VG AF Lin, Shi-Zeng Kogan, Vladimir G. TI Strain-induced intervortex interaction and vortex lattices in tetragonal superconductors SO PHYSICAL REVIEW B LA English DT Article ID ANISOTROPIC SUPERCONDUCTORS; II SUPERCONDUCTORS; FIELD; VORTICES; CECOIN5 AB In superconductors with strong coupling between superconductivity and elasticity manifested in a strong dependence of transition temperature on pressure, there is an additional contribution to intervortex interactions due to the strain field generated by vortices. When vortex lines are along the c axis of a tetragonal crystal, a square vortex lattice (VL) is favored at low vortex densities, because the vortex-induced strains contribution to the intervortex interactions is long range. At intermediate magnetic fields, the triangular lattice is stabilized. The triangular lattice evolves to the square lattice upon increasing magnetic field, and eventually the system locks to the square structure. We argue, however, that as magnetic field approaches the upper critical field H-c2 the elastic intervortex interactions disappear faster than the standard London interactions, so that VL should return to the triangular structure. Our results are compared to VLs observed in the heavy fermion superconductor CeCoIn5. C1 [Lin, Shi-Zeng] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Kogan, Vladimir G.] US DOE, Ames Lab, Ames, IA 50011 USA. [Kogan, Vladimir G.] Iowa State Univ, Dept Phys, Ames, IA 50011 USA. RP Lin, SZ (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. FU U.S. DOE through the LDRD program [DE-AC52-06NA25396]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; Iowa State University [DE-AC02-07CH11358] FX The authors thank Lev Bulaevskii, Roman Movshovich, Leonardo Civale, Duk Y. Kim, and Ian Fisher for helpful discussions. The work by S.Z.L. was carried out under the auspices of the U.S. DOE Contract No. DE-AC52-06NA25396 through the LDRD program. V.G.K. was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. The Ames Laboratory is operated for the U.S. DOE by Iowa State University under Contract No. DE-AC02-07CH11358. NR 28 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 22 PY 2017 VL 95 IS 5 AR 054511 DI 10.1103/PhysRevB.95.054511 PG 6 WC Physics, Condensed Matter SC Physics GA EL5JA UT WOS:000394656200003 ER PT J AU Lello, L Boyanovsky, D Pisarski, RD AF Lello, Louis Boyanovsky, Daniel Pisarski, Robert D. TI Production of heavy sterile neutrinos from vector boson decay at electroweak temperatures SO PHYSICAL REVIEW D LA English DT Article ID WARM DARK-MATTER; FINITE-TEMPERATURE; TOO BIG; EARLY UNIVERSE; OSCILLATIONS; NUCLEOSYNTHESIS; COSMOLOGY; BOUNDS; PHYSICS; HALOES AB In the standard model extended with a seesaw mass matrix, we study the production of sterile neutrinos from the decay of vector bosons at temperatures near the masses of the electroweak bosons. We derive a general quantum kinetic equation for the production of sterile neutrinos and their effective mixing angles, which is applicable over a wide range of temperature, to all orders in interactions of the standard model and to leading order in a small mixing angle for the neutrinos. We emphasize the relation between the production rate and Landau damping at one-loop order and show that production rates and effective mixing angles depend sensitively upon the neutrino's helicity. Sterile neutrinos with positive helicity interact more weakly with the medium than those with negative helicity, and their effective mixing angle is not modified significantly. Negative helicity states couple more strongly to the vector bosons, but their mixing angle is strongly suppressed by the medium. Consequently, if the mass of the sterile neutrino is less than or similar to 8.35 MeV, there are fewer states with negative helicity produced than those with positive helicity. There is an Mikheyev-Smirnov-Wolfenstein-type resonance in the absence of lepton asymmetry, but due to screening by the damping rate, the production rate is not enhanced. Sterile neutrinos with negative helicity freeze out at T-f(-) similar or equal to 5 GeV, whereas positive helicity neutrinos freeze out at T-f(+) similar or equal to 8 GeV, with both distributions far from thermal. As the temperature decreases, due to competition between a decreasing production rate and an increasing mixing angle, the distribution function for states with negative helicity is broader in momentum and hotter than that for those with positive helicity. Sterile neutrinos produced via vector boson decay do not satisfy the abundance, lifetime, and cosmological constraints to be the sole dark matter component in the Universe. Massive sterile neutrinos produced via vector boson decay might solve the Li-7 problem, albeit at the very edge of the possible parameter space. A heavy sterile neutrino with a mass of a few MeV could decay into light sterile neutrinos, of a few keV in mass, that contribute to warm dark matter. We argue that heavy sterile neutrinos with lifetime <= 1/H-0 reach local thermodynamic equilibrium. C1 [Lello, Louis; Boyanovsky, Daniel] Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA. [Lello, Louis; Pisarski, Robert D.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Pisarski, Robert D.] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. RP Lello, L (reprint author), Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA.; Lello, L (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. EM lal81@pitt.edu; boyan@pitt.edu; pisarski@bnl.gov FU NSF [PHY-1506912]; U.S. Department of Energy [DE-SC0012704]; U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program; DOE [DE-AC05-06OR23100] FX The authors thank Mikko Laine and Goran Senjanovic for bringing their work to the authors' attention. D. B. and L. L. gratefully acknowledge support from the NSF through Grant No. PHY-1506912. L. L. and R. D. P. thank the U.S. Department of Energy for its support under Contract No. DE-SC0012704. L. L. is partially supported by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program. The SCGSR program is administered by the Oak Ridge Institute for Science and Education for the DOE under Contract No. DE-AC05-06OR23100. L. L. thanks the theory group of Brookhaven National Laboratory for their hospitality under this program. U.S. Department of Energy Office of Nuclear Physics or High Energy Physics. NR 145 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 22 PY 2017 VL 95 IS 4 AR 043524 DI 10.1103/PhysRevD.95.043524 PG 35 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EL5MD UT WOS:000394664300003 ER PT J AU Varley, JB He, XQ Rockett, A Lordi, V AF Varley, Joel B. He, Xiaoqing Rockett, Angus Lordi, Vincenzo TI Stability of Cd1-xZnxOyS1-y Quaternary Alloys Assessed with First-Principles Calculations SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE thin-film photovoltaics; buffer layer; CIGS; CZTS; alloy; density functional theory ID HYBRID FUNCTIONALS; SOLID-SOLUTION; BUFFER LAYERS; SOLAR-CELLS; II-VI; SEMICONDUCTORS; EFFICIENCY AB One route to decreasing the absorption in CdS buffer layers in Cu(In,Ga)Se-2 and Cu2ZnSn(S,Se)(4) thin-film photovoltaics is by alloying. Here we use first-principles calculations based on hybrid functionals to assess the energetics and stability of quaternary Cd, Zn, O, and S (Cd1-xZnxOyS1-y) alloys within a regular solution model. Our results identify that full miscibility of most Cd1-xZnxOyS1-y compositions and even binaries like Zn(O,S) is outside typical photovoltaic processing conditions. The results suggest that the tendency for phase separation of the oxysulfides may drive the nucleation of other phases such as sulfates that have been increasingly observed in oxygenated CdS and ZnS. C1 [Varley, Joel B.; Lordi, Vincenzo] Lawrence Livermore Natl Lab, Div Mat Sci, Livermore, CA 94550 USA. [He, Xiaoqing; Rockett, Angus] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. RP Varley, JB (reprint author), Lawrence Livermore Natl Lab, Div Mat Sci, Livermore, CA 94550 USA. EM varley2@llnl.gov OI Lordi, Vincenzo/0000-0003-2415-4656 FU U.S. Department of Energy at Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Department of Energy Office of Energy Efficiency and Renewable Energy (EERE) through the SunShot Bridging Research Interactions through collaborative Development Grants in Energy (BRIDGE) program FX This work was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the Department of Energy Office of Energy Efficiency and Renewable Energy (EERE) through the SunShot Bridging Research Interactions through collaborative Development Grants in Energy (BRIDGE) program. NR 30 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1944-8244 J9 ACS APPL MATER INTER JI ACS Appl. Mater. Interfaces PD FEB 22 PY 2017 VL 9 IS 7 BP 5673 EP 5677 DI 10.1021/acsami.6b14415 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EL7VQ UT WOS:000394829800001 PM 28176522 ER PT J AU Marti, AM Wickramanayake, W Dahe, G Sekizkardes, A Bank, TL Hopkinson, DP Venna, SR AF Marti, Anne M. Wickramanayake, Wasala Dahe, Ganpat Sekizkardes, Ali Bank, Tracy L. Hopkinson, David P. Venna, Surendar R. TI Continuous Flow Processing of ZIF-8 Membranes on Polymeric Porous Hollow Fiber Supports for CO2 Capture SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE inorganic membranes; gas separation; ZIF-8 continuous film; porous hollow fiber support; environmental friendly synthesis ID METAL-ORGANIC FRAMEWORK; MIXED-MATRIX MEMBRANES; GAS SEPARATION PROPERTIES; COMPOSITE MEMBRANES; MOF PARTICLES; FABRICATION AB We have utilized an environmentally friendly synthesis approach for the accelerated growth of a selective inorganic membrane on a polymeric hollow fiber support for postcombustion carbon capture. Specifically, continuous defect-free ZIF-8 thin films were grown and anchored using continuous flow synthesis on the outer surface of porous supports using water as solvent. These membranes demonstrated CO2 permeance of 22 GPU and the highest reported CO2/N-2 selectivity of 52 for a continuous flow synthesized ZIF-8 membrane. C1 [Marti, Anne M.; Wickramanayake, Wasala; Dahe, Ganpat; Sekizkardes, Ali; Bank, Tracy L.; Hopkinson, David P.; Venna, Surendar R.] US DOE, Natl Energy & Technol Lab, Pittsburgh, PA 15236 USA. [Marti, Anne M.; Dahe, Ganpat; Sekizkardes, Ali] Oak Ridge Inst Sci & Educ, Pittsburgh, PA 15236 USA. [Wickramanayake, Wasala; Bank, Tracy L.; Venna, Surendar R.] AECOM Pittsburgh, Pittsburgh, PA 15236 USA. RP Marti, AM; Venna, SR (reprint author), US DOE, Natl Energy & Technol Lab, Pittsburgh, PA 15236 USA.; Marti, AM (reprint author), Oak Ridge Inst Sci & Educ, Pittsburgh, PA 15236 USA.; Venna, SR (reprint author), AECOM Pittsburgh, Pittsburgh, PA 15236 USA. EM anne.marti@netl.doe.gov; surendar.venna@netl.doe.gov FU Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0001015]; U.S. Department of Energy's National Energy Technology Laboratory [DE-FE0004000] FX This work was supported as part of the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0001015 (membrane fabrication), U.S. Department of Energy's National Energy Technology Laboratory under the contract DE-FE0004000 (characterization of membranes). NR 29 TC 0 Z9 0 U1 20 U2 20 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1944-8244 J9 ACS APPL MATER INTER JI ACS Appl. Mater. Interfaces PD FEB 22 PY 2017 VL 9 IS 7 BP 5678 EP 5682 DI 10.1021/acsami.6b16297 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EL7VQ UT WOS:000394829800002 PM 28177225 ER PT J AU Zhang, ZB Zhou, ZC Hu, Q Liu, F Russell, TP Zhu, XZ AF Zhang, Zhongbo Zhou, Zichun Hu, Qin Liu, Feng Russell, Thomas P. Zhu, Xiaozhang TI 1,3-Bis(thieno[3,4-b]thiophen-6-yl)-4H-thieno[3,4-c]pyrrole-4,6(5H)-dion e-Based Small-Molecule Donor for Efficient Solution-Processed Solar Cells SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE small-molecule solar cell; donor material; thieno[3,4-b]thiophene; thieno[3,4-c]pyrrole-4,6(5H)-dione; power conversion efficiency ID ORGANIC SEMICONDUCTORS; CONJUGATED MOLECULES; SIDE-CHAINS; LOW-BANDGAP; PERFORMANCE; ACCEPTOR; OLIGOMERS; POLYMERS; SERIES; COMBINATION AB A small molecule TBTT-1 with 5-(2-ethylhexyl)1,3-bis(2-(2-ethylhexyl)thieno [3,4-b] thiophen-6-yl)-4H-thieno [3,4-c]-pyrrole-4,6(5H)-dione (TBTT) as the central moiety was designed and synthesized for solution-processed bulk-heterojunction solar cells. TBTT-1 exhibits a broad absorption with a low optical band gap of approximately 1.53 eV in the thin film. An optimized power conversion efficiency (PCE) of 7.47% with a high short-circuit current of 14.95 mA cm(-2) was achieved with diphenyl ether (DPE) as additive, which is the highest PCE for TPD-based small-molecule solar cells. According to the detailed morphology investigations, we found that DPE processing helped to enhance pi-pi stacking and reduce the scales of phase separation, which led to improved exciton splitting and charge transport in BHJ thin film, and thus enhanced device performance. C1 [Zhang, Zhongbo; Zhou, Zichun; Zhu, Xiaozhang] Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, CAS Key Lab Organ Solids, Beijing 100190, Peoples R China. [Liu, Feng] Shanghai Jiao Tong Univ, CICIFSA, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Zhang, Zhongbo; Zhou, Zichun; Zhu, Xiaozhang] Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China. [Hu, Qin; Russell, Thomas P.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Zhu, XZ (reprint author), Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, CAS Key Lab Organ Solids, Beijing 100190, Peoples R China.; Zhu, XZ (reprint author), Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China. EM xzzhu@iccas.ac.cn RI Hu, Qin/N-3493-2014; Liu, Feng/J-4361-2014; OI Hu, Qin/0000-0003-3089-1070; Liu, Feng/0000-0002-5572-8512; zhu, xiao zhang/0000-0002-6812-0856 FU National Basic Research Program of China (973 Program) [2014CB643502]; Strategic Priority Research Program of the Chinese Academy of Sciences [XDB12010200]; National Natural Science Foundation of China [91333113, 21572234]; U.S. Office of Naval Research [N00014-15-1-2244]; DOE, Office of Science, and Office of Basic Energy Sciences FX We thank the National Basic Research Program of China (973 Program) (No. 2014CB643502), the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB12010200), and the National Natural Science Foundation of China (91333113, 21572234) for financial support. F.L. and T.P.R. were supported by the U.S. Office of Naval Research under contract N00014-15-1-2244. Portions of this research were carried out at beamline 7.3.3 and 11.0.1.2 at the Advanced Light Source, Molecular Foundry, and National Center for Electron Microscopy, Lawrence Berkeley National Laboratory, which was supported by the DOE, Office of Science, and Office of Basic Energy Sciences. NR 42 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1944-8244 J9 ACS APPL MATER INTER JI ACS Appl. Mater. Interfaces PD FEB 22 PY 2017 VL 9 IS 7 BP 6213 EP 6219 DI 10.1021/acsami.6b14572 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EL7VQ UT WOS:000394829800062 PM 28125200 ER PT J AU Yang, F Xin, L Uzunoglu, A Qiu, Y Stanciu, L Ilaysky, J Li, W Xie, J AF Yang, Fan Xin, Le Uzunoglu, Aytekin Qiu, Yang Stanciu, Lia Ilaysky, Jan Li, Wenzhen Xie, Jian TI Investigation of the Interaction between Nafion lonomer and Surface Functionalized Carbon Black Using Both Ultrasmall Angle X-ray Scattering and Cryo-TEM SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE Nafion ionomer; Pt/C catalyst; dispersion; catalyst ink; fuel cell; USAXS; cryo-TEM; X-ray scattering ID POLYBENZIMIDAZOLE-GRAFTED GRAPHENE; ELECTROLYTE FUEL-CELLS; ADVANCED PHOTON SOURCE; CATALYST SUPPORT; PERFORMANCE; STABILITY; NANOTUBES; PEMFCS; FUTURE; MEAS AB In making a catalyst ink, the interactions between Nafion ionomer and catalyst support are the key factors that directly affect both ionic conductivity and electronic conductivity of the catalyst layer in a membrane electrode assembly. One of the major aims of this investigation is to understand the behavior of the catalyst support, Vulcan XC-72 (XC-72) aggregates, in the existence of the Nafion ionomer in a catalyst ink to fill the knowledge gap of the interaction of these components. The dispersion of catalyst ink depends not only on the solvent but also on the interaction of Nafion and carbon particles in the ink. The interaction of Nafion ionomer particles and XC-72 catalyst aggregates in liquid media was studied using ultrasmall-angle X-ray scattering and cryogenic TEM techniques. Carbon black (XC-72) and functionalized carbon black systems were introduced to study the interaction behaviors. A multiple curve fitting was used to extract the particle size and size distribution from scattering data. The results suggest that the particle size and size distribution of each system changed significantly in Nafion + XC-72 system, Nafion + NH2-XC72 system, and Nafion + SO3H-XC-72 system, which indicates that an interaction among these components (i.e., ionomer particles and XC-72 aggregates) exists. The cryogenic TEM, which allows for the observation the size of particles in a liquid, was used to validate the scattering results and shows excellent agreement. C1 [Yang, Fan; Xin, Le; Xie, Jian] Indiana Univ Purdue Univ Indianapolis IUPUI, Dept Mech Engn, Indianapolis, IN 46202 USA. [Yang, Fan] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47097 USA. [Uzunoglu, Aytekin; Stanciu, Lia] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. [Qiu, Yang; Li, Wenzhen] Iowa State Univ, Biorenewable Res Lab, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Stanciu, Lia] Purdue Univ, Weldon Sch Biomed Engn, W Lafayette, IN 47907 USA. [Ilaysky, Jan] Argonne Natl Lab, X ray Sci Div, Argonne, IL 60439 USA. RP Xie, J (reprint author), Indiana Univ Purdue Univ Indianapolis IUPUI, Dept Mech Engn, Indianapolis, IN 46202 USA. EM jianxie@iupui.edu RI Yang, Fan/D-8277-2017 FU DOE Office of Science [DE-AC02-06CH11357] FX This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. We thank Dr. Ross N. Andrews for extensive help with the USAXS/SAXS data collection. NR 32 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1944-8244 J9 ACS APPL MATER INTER JI ACS Appl. Mater. Interfaces PD FEB 22 PY 2017 VL 9 IS 7 BP 6530 EP 6538 DI 10.1021/acsami.6b12949 PG 9 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EL7VQ UT WOS:000394829800095 PM 28128921 ER PT J AU Chen, Y Cheng, YQ Li, JC Feygenson, M Heller, WT Liang, CD An, K AF Chen, Yan Cheng, Yongqiang Li, Juchuan Feygenson, Mikhail Heller, William T. Liang, Chengdu An, Ke TI Lattice-Cell Orientation Disorder in Complex Spinel Oxides SO ADVANCED ENERGY MATERIALS LA English DT Article ID LI-ION BATTERIES; RECHARGEABLE LITHIUM BATTERIES; SITU NEUTRON-DIFFRACTION; SHORT-RANGE ORDER; LOCAL-STRUCTURE; ELECTROCHEMICAL PROPERTIES; STRUCTURAL EVOLUTION; CATION DISORDER; SOLID-SOLUTION; LONG-RANGE AB Transition metal (TM) substitution has been widely applied to change complex oxides crystal structures to create high energy density electrodes materials in high performance rechargeable lithium-ion batteries. The complex local structure in the oxides imparted by the TM arrangement often impacts their electrochemical behaviors by influencing the diffusion and intercalation of lithium. Here, a major discrepancy is demonstrated between the global and local structures of the promising high energy density and high voltage LiNi0.5Mn1.5O4 spinel cathode material that contradicts the existing structural models. A new single-phase lattice-cell orientation disorder model is proposed as the mechanism for the local ordering that explains how the inhomogeneous local distortions and the coherent connection give rise to the global structure in the complex oxide. Further, the single-phase model is consistent with the electrochemical behavior observation of the materials. C1 [Chen, Yan; Cheng, Yongqiang; Feygenson, Mikhail; An, Ke] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Li, Juchuan] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Heller, William T.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Liang, Chengdu] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP An, K (reprint author), Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. EM kean@ornl.gov RI An, Ke/G-5226-2011 OI An, Ke/0000-0002-6093-429X FU Division of Materials Science and Engineering, Office of Basic Energy Sciences (BES), U.S. Department of Energy (DOE); Scientific User Facilities Division, BES, DOE; U.S. Department of Energy [DE-AC05-00OR22725] FX This work was supported by the Division of Materials Science and Engineering, Office of Basic Energy Sciences (BES), U.S. Department of Energy (DOE). Neutron scattering experiments were carried out at the Spallation Neutron Source (SNS), at Oak Ridge National Laboratory (ORNL). Synchrotron X-ray scattering was carried out at the beamline 11-ID-B at the Advanced Photon Source (APS) at Argon National Laboratory. Computations were performed using resources of the Center for Nanophase Materials Sciences (CNMS) at ORNL. SNS, APS, and CNMS are national user facilities sponsored by the Scientific User Facilities Division, BES, DOE. The authors thank Mr. H. D. Skorpenske, Mr. J. Carruth, Dr. Y. Gao and Ms. G. I. Martin from SNS for their technical support. K.A. and Y.C. thank Dr. A. D. Stoica for helpful discussions. The authors also thank Mrs. G. Zhu for the technical support. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan(http://energy.gov/downloads/doe-public-access-plan). NR 64 TC 0 Z9 0 U1 11 U2 11 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD FEB 22 PY 2017 VL 7 IS 4 AR 1601950 DI 10.1002/aenm.201601950 PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9OC UT WOS:000396328500017 ER PT J AU Li, YC Wan, S Veith, GM Unocic, RR Paranthaman, MP Dai, S Sun, XG AF Li, Yunchao Wan, Shun Veith, Gabriel M. Unocic, Raymond R. Paranthaman, Mariappan Parans Dai, Sheng Sun, Xiao-Guang TI A Novel Electrolyte Salt Additive for Lithium-Ion Batteries with Voltages Greater than 4.7 V SO ADVANCED ENERGY MATERIALS LA English DT Article ID ELECTROCHEMICAL PROPERTIES; LINI0.5MN1.5O4 CATHODES; SPINEL LINI0.5MN1.5O4; CHALLENGES; PROGRESS; CHEMISTRY; BORATE C1 [Li, Yunchao; Wan, Shun; Paranthaman, Mariappan Parans; Dai, Sheng; Sun, Xiao-Guang] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Veith, Gabriel M.; Unocic, Raymond R.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Li, Yunchao; Paranthaman, Mariappan Parans] Univ Tennessee, Bredesen Ctr Interdisciplinary Res, Knoxville, TN 37996 USA. [Li, Yunchao; Paranthaman, Mariappan Parans] Univ Tennessee, Grad Educ, Knoxville, TN 37996 USA. [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Sun, XG (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM sunx@ornl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; DOE Vehicle Technologies Program (VTP) within Applied Battery Research (ABR) for Transportation Program FX This research was sponsored by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. The electrodes were produced at the U.S. Department of Energy's (DOE) CAMP (Cell Analysis, Modeling, and Prototyping) Facility, Argonne National Laboratory. The CAMP Facility is fully supported by the DOE Vehicle Technologies Program (VTP) within the core funding of the Applied Battery Research (ABR) for Transportation Program. NR 33 TC 1 Z9 1 U1 22 U2 22 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD FEB 22 PY 2017 VL 7 IS 4 AR 1601397 DI 10.1002/aenm.201601397 PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9OC UT WOS:000396328500007 ER PT J AU Li, Z Tinkham, J Schulz, P Yang, MJ Kim, DH Berry, J Sellinger, A Zhu, K AF Li, Zhen Tinkham, Jonathan Schulz, Philip Yang, Mengjin Kim, Dong Hoe Berry, Joseph Sellinger, Alan Zhu, Kai TI Acid Additives Enhancing the Conductivity of Spiro-OMeTAD Toward High-Efficiency and Hysteresis-Less Planar Perovskite Solar Cells SO ADVANCED ENERGY MATERIALS LA English DT Article ID HALIDE PEROVSKITES; ORGANIC SEMICONDUCTORS; THIN-FILM; DOPANT; TRANSPORT; POLYMERS C1 [Li, Zhen; Schulz, Philip; Yang, Mengjin; Kim, Dong Hoe; Berry, Joseph; Sellinger, Alan; Zhu, Kai] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Tinkham, Jonathan; Sellinger, Alan] Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA. [Sellinger, Alan] Colorado Sch Mines, Mat Sci Program, Golden, CO 80401 USA. RP Sellinger, A; Zhu, K (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.; Sellinger, A (reprint author), Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA.; Sellinger, A (reprint author), Colorado Sch Mines, Mat Sci Program, Golden, CO 80401 USA. EM aselli@mines.edu; Kai.Zhu@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Center for Photovoltaics - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Solar Energy Technologies Office; Colorado School of Mines FX Z.L. and J.T. contributed equally to this work. The work at the National Renewable Energy Laboratory is supported by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308. The authors acknowledge the support by the hybrid perovskite solar cell program of the National Center for Photovoltaics funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Solar Energy Technologies Office. A.S. acknowledges the Colorado School of Mines for partially funding this work through start-up funds. NR 40 TC 0 Z9 0 U1 18 U2 18 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD FEB 22 PY 2017 VL 7 IS 4 AR 1601451 DI 10.1002/aenm.201601451 PG 8 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9OC UT WOS:000396328500008 ER PT J AU Zhang, ZZ Zhang, QH Shi, JA Chu, YS Yu, XQ Xu, KQ Ge, MY Yan, HF Li, WJ Gu, L Hu, YS Li, H Yang, XQ Chen, LQ Huang, XJ AF Zhang, Zhizhen Zhang, Qinghua Shi, Jinan Chu, Yong S. Yu, Xiqian Xu, Kaiqi Ge, Mingyuan Yan, Hanfei Li, Wenjun Gu, Lin Hu, Yong-Sheng Li, Hong Yang, Xiao-Qing Chen, Liquan Huang, Xuejie TI A Self-Forming Composite Electrolyte for Solid-State Sodium Battery with Ultralong Cycle Life SO ADVANCED ENERGY MATERIALS LA English DT Article ID RECHARGEABLE LITHIUM BATTERIES; ION BATTERIES; ENERGY-STORAGE; NASICON; CHALLENGES; BIS(FLUOROSULFONYL)IMIDE; NA3ZR2SI2PO12; NA3V2(PO4)(3); CONDUCTIVITY; DIFFRACTION AB Replacing organic liquid electrolyte with inorganic solid electrolytes (SE) can potentially address the inherent safety problems in conventional rechargeable batteries. However, solid-state batteries (SSBs) have been plagued by the relatively low ionic conductivity of SEs and large charge-transfer resistance between electrode and SE. Here, a new design strategy is reported for improving the ionic conductivity of SE by self-forming a composite material. An optimized Na+ ion conducting composite electrolyte derived from the Na1+nZr2SinP3-nO12 NASICON (Na Super Ionic Conductor) structure is successfully synthesized, yielding ultrahigh ionic conductivity of 3.4 mS cm(-1) at 25 degrees C and 14 mS cm(-1) at 80 degrees C. On the other hand, in order to enhance the charge-transfer rate at the electrode/electrolyte interface, an interface modification strategy is demonstrated by utilization of a small amount of nonflammable and nonvolatile ionic liquid (IL) at the cathode side in SSBs. The IL acts as a wetting agent, enabling a favorable interface kinetic in SSBs. The Na3V2(PO4)(3)/IL/SE/Na SSB exhibits excellent cycle performance and rate capability. A specific capacity of approximate to 90 mA h g(-1) is maintained after 10 000 cycles without capacity decay under 10 C rate at room temperature. This provides a new perspective to design fast ion conductors and fabricate long life SSBs. C1 [Zhang, Zhizhen; Yu, Xiqian; Xu, Kaiqi; Li, Wenjun; Hu, Yong-Sheng; Li, Hong; Chen, Liquan; Huang, Xuejie] Univ Chinese Acad Sci, Key Lab Renewable Energy,Sch Phys Sci, Beijing Key Lab New Energy Mat & Devices,Chinese, Beijing Natl Lab Condensed Matter Phys,Inst Phys, Beijing 100190, Peoples R China. [Zhang, Qinghua; Shi, Jinan; Gu, Lin] Chinese Acad Sci, Lab Adv Mat & Electron Microscopy, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China. [Chu, Yong S.; Ge, Mingyuan; Yan, Hanfei] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. [Yu, Xiqian; Yang, Xiao-Qing] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Hu, YS (reprint author), Univ Chinese Acad Sci, Key Lab Renewable Energy,Sch Phys Sci, Beijing Key Lab New Energy Mat & Devices,Chinese, Beijing Natl Lab Condensed Matter Phys,Inst Phys, Beijing 100190, Peoples R China.; Gu, L (reprint author), Chinese Acad Sci, Lab Adv Mat & Electron Microscopy, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China. EM l.gu@aphy.iphy.ac.cn; yshu@aphy.iphy.ac.cn RI Gu, Lin/D-9631-2011 OI Gu, Lin/0000-0002-7504-031X FU National Key Technologies RD Program [2016YFB0901504]; National Natural Science Foundation of China [51222210, 11234013, 51421002]; U.S. Department of Energy, the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies [DE-SC0012704]; DOE Office of Science [DE-SC0012704] FX The authors acknowledge Dr. Jue Liu for the help on XRD refinement. This work was supported by the National Key Technologies R&D Program (Grant No. 2016YFB0901504) and the National Natural Science Foundation of China (Grant Nos. 51222210, 11234013, and 51421002). The work at Brookhaven National Laboratory for X.-Q.Y. and X.Y. was supported by the U.S. Department of Energy, the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies under Contract Number DE-SC0012704. This research used the Hard X-ray Nanoprobe Beamline of the National Synchrotron Light Source II, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. NR 37 TC 0 Z9 0 U1 38 U2 38 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD FEB 22 PY 2017 VL 7 IS 4 AR 1601196 DI 10.1002/aenm.201601196 PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9OC UT WOS:000396328500002 ER PT J AU Tesfa, TK Leung, LYR AF Tesfa, Teklu K. Leung, Lai-Yung Ruby TI Exploring new topography-based subgrid spatial structures for improving land surface modeling SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID WESTERN UNITED-STATES; OROGRAPHIC PRECIPITATION; SIMULATIONS; WATER; US AB Topography plays an important role in land surface processes through its influence on atmospheric forcing, soil and vegetation properties, and river network topology and drainage area. Land surface models with a spatial structure that captures spatial heterogeneity, which is directly affected by topography, may improve the representation of land surface processes. Previous studies found that land surface modeling, using subbasins instead of structured grids as computational units, improves the scalability of simulated runoff and streamflow processes. In this study, new land surface spatial structures are explored by further dividing subbasins into subgrid structures based on topographic properties, including surface elevation, slope and aspect. Two methods (local and global) of watershed discretization are applied to derive two types of subgrid structures (geo-located and non-geo-located) over the topographically diverse Columbia River basin in the northwestern United States. In the global method, a fixed elevation classification scheme is used to discretize subbasins. The local method utilizes concepts of hypsometric analysis to discretize each subbasin, using different elevation ranges that also naturally account for slope variations. The relative merits of the two methods and subgrid structures are investigated for their ability to capture topographic heterogeneity and the implications of this on representations of atmospheric forcing and land cover spatial patterns. Results showed that the local method reduces the standard deviation (SD) of subgrid surface elevation in the study domain by 17 to 19% compared to the global method, highlighting the relative advantages of the local method for capturing subgrid topographic variations. The comparison between the two types of subgrid structures showed that the non-geo-located subgrid structures are more consistent across different area threshold values than the geo-located subgrid structures. Overall the local method and non-geolocated subgrid structures effectively and robustly capture topographic, climatic and vegetation variability, which is important for land surface modeling. C1 [Tesfa, Teklu K.; Leung, Lai-Yung Ruby] Pacific Northwest Natl Lab, Richland, WA 99352 USA. RP Tesfa, TK (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM teklu.tesfa@pnnl.gov FU Office of Science of the US Department of Energy, Accelerated Climate Modeling for Energy project of the Earth System Modeling program; US Department of Energy [DE-AC05-76RLO1830] FX This research was supported by the Office of Science of the US Department of Energy as part of Accelerated Climate Modeling for Energy project of the Earth System Modeling program. The Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy under contract DE-AC05-76RLO1830. NR 27 TC 0 Z9 0 U1 0 U2 0 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PD FEB 22 PY 2017 VL 10 IS 2 BP 873 EP 888 DI 10.5194/gmd-10-873-2017 PG 16 WC Geosciences, Multidisciplinary SC Geology GA EM1UY UT WOS:000395103800001 ER PT J AU Liu, Y Yang, F Zhang, Y Xiao, JP Yu, L Liu, QF Ning, YX Zhou, ZW Chen, H Huang, WG Liu, P Bao, XH AF Liu, Yun Yang, Fan Zhang, Yi Xiao, Jianping Yu, Liang Liu, Qingfei Ning, Yanxiao Zhou, Zhiwen Chen, Hao Huang, Wugen Liu, Ping Bao, Xinhe TI Enhanced oxidation resistance of active nanostructures via dynamic size effect SO NATURE COMMUNICATIONS LA English DT Article ID IRON-OXIDE FILMS; FEO NANOPARTICLES; INTERFACE; PT(111); STM; FEO/PT(111); GROWTH; SITES AB A major challenge limiting the practical applications of nanomaterials is that the activities of nanostructures (NSs) increase with reduced size, often sacrificing their stability in the chemical environment. Under oxidative conditions, NSs with smaller sizes and higher defect densities are commonly expected to oxidize more easily, since high-concentration defects can facilitate oxidation by enhancing the reactivity with O-2 and providing a fast channel for oxygen incorporation. Here, using FeO NSs as an example, we show to the contrary, that reducing the size of active NSs can drastically increase their oxidation resistance. A maximum oxidation resistance is found for FeO NSs with dimensions below 3.2 nm. Rather than being determined by the structure or electronic properties of active sites, the enhanced oxidation resistance originates from the size-dependent structural dynamics of FeO NSs in O-2. We find this dynamic size effect to govern the chemical properties of active NSs. C1 [Liu, Yun; Yang, Fan; Zhang, Yi; Xiao, Jianping; Yu, Liang; Liu, Qingfei; Ning, Yanxiao; Zhou, Zhiwen; Chen, Hao; Huang, Wugen; Bao, Xinhe] Chinese Acad Sci, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy Mat, State Key Lab Catalysis,CAS Ctr Excellence Nanosc, Zhongshan Rd 457, Dalian 116023, Peoples R China. [Liu, Yun; Zhang, Yi; Liu, Qingfei; Zhou, Zhiwen; Chen, Hao; Huang, Wugen] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Liu, Ping] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Yang, F; Bao, XH (reprint author), Chinese Acad Sci, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy Mat, State Key Lab Catalysis,CAS Ctr Excellence Nanosc, Zhongshan Rd 457, Dalian 116023, Peoples R China. EM fyang@dicp.ac.cn; xhbao@dicp.ac.cn RI YANG, FAN/J-2706-2012 OI YANG, FAN/0000-0002-1406-9717 FU Natural Science Foundation of China [21303195, 21473191, 91545204]; Ministry of Science and Technology of China [2013CB933100, 2016YFA0202803]; Strategic Priority Research Program of the Chinese Academy of Sciences [XDB17020200]; US Department of Energy, Division of Chemical Sciences [DE-SC0012704]; Office of Science of the U.S. DOE [DE-AC02-05CH11231] FX This work was financially supported by Natural Science Foundation of China (21303195, 21473191 and 91545204), Ministry of Science and Technology of China (2013CB933100 and 2016YFA0202803) and Strategic Priority Research Program of the Chinese Academy of Sciences (XDB17020200). P.L. would like to thank the support from the US Department of Energy, Division of Chemical Sciences under contract DE-SC0012704. DFT calculations were performed using computational resources at the Center for Functional Nanomaterials, a user facility at Brookhaven National Laboratory, and at the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. DOE under Contract DE-AC02-05CH11231. We thank Dr Huanxin Ju and Prof Junfa Zhu from the BL11U beamline in NSRL for assistance with XPS measurements. We thank the fruitful discussions with Prof Miquel Salmeron, Prof Shengbai Zhang, Prof Jun Li, Prof Qiang Fu and Dr Jan Hrbek. NR 46 TC 0 Z9 0 U1 13 U2 13 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 22 PY 2017 VL 8 AR 14459 DI 10.1038/ncomms14459 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL7AZ UT WOS:000394774800001 PM 28223687 ER PT J AU Altfeder, I Voevodin, AA Check, MH Eichfeld, SM Robinson, JA Balatsky, AV AF Altfeder, Igor Voevodin, Andrey A. Check, Michael H. Eichfeld, Sarah M. Robinson, Joshua A. Balatsky, Alexander V. TI Scanning Tunneling Microscopy Observation of Phonon Condensate SO SCIENTIFIC REPORTS LA English DT Article ID BOSE-EINSTEIN CONDENSATION; CHEMICAL-VAPOR-DEPOSITION; STRUCTURAL-PROPERTIES; MONOLAYER MOS2; FEW-LAYER; WSE2; SCATTERING; DEFECTS; QUANTUM; TEMPERATURE AB Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase-and frequency-synchronized dynamics of all phonon modes, and indicates the formation of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature. C1 [Altfeder, Igor; Voevodin, Andrey A.; Check, Michael H.] Air Force Res Lab, Nanoelect Mat Branch, Wright Patterson AFB, OH 45433 USA. [Voevodin, Andrey A.] Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA. [Eichfeld, Sarah M.; Robinson, Joshua A.] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. [Eichfeld, Sarah M.; Robinson, Joshua A.] Penn State Univ, Ctr Dimens & Layered Mat 2, University Pk, PA 16802 USA. [Balatsky, Alexander V.] Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA. [Balatsky, Alexander V.] KTH Royal Inst Technol, Ctr Quantum Mat, NORDITA, Roslagstullsbacken 23, S-10691 Stockholm, Sweden. [Balatsky, Alexander V.] Stockholm Univ, Roslagstullsbacken 23, S-10691 Stockholm, Sweden. RP Altfeder, I (reprint author), Air Force Res Lab, Nanoelect Mat Branch, Wright Patterson AFB, OH 45433 USA. EM Igor.Altfeder.Ctr@us.af.mil FU AFOSR; Center for Low Energy Systems Technology; US DOE BES [E304]; VR; KAW FX We thank Y.C. Lin, A. J. Safriet, R.D. Naguy and M.E. McConney for help in preparing the experiment. We also acknowledge discussions with L. Levitov, I.A. Zaliznyak, D.L. Dorsey and A.M. Urbas. The AFRL team acknowledges the financial support from AFOSR. The work at PSU was funded by the Center for Low Energy Systems Technology. A.V.B. acknowledges the support from US DOE BES E304, VR and KAW. NR 60 TC 0 Z9 0 U1 6 U2 6 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 22 PY 2017 VL 7 AR 43214 DI 10.1038/srep43214 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL6PT UT WOS:000394745200001 PM 28225066 ER PT J AU Ruth, A Hayashi, M Zapol, P Si, JX McDonald, MP Morozov, YV Kuno, M Janko, B AF Ruth, Anthony Hayashi, Michitoshi Zapol, Peter Si, Jixin McDonald, Matthew P. Morozov, Yurii V. Kuno, Masaru Janko, Boldizsar TI Fluorescence intermittency originates from reclustering in two-dimensional organic semiconductors SO NATURE COMMUNICATIONS LA English DT Article ID GRAPHENE OXIDE REDUCTION; COLLOIDAL QUANTUM DOTS; BLINKING; DENSITY; LUMINESCENCE; INTENSITY; PHOTOLUMINESCENCE; THERMOCHEMISTRY; KINETICS; EMITTERS AB Fluorescence intermittency or blinking is observed in nearly all nanoscale fluorophores. It is characterized by universal power-law distributions in on- and off-times as well as 1/f behaviour in corresponding emission power spectral densities. Blinking, previously seen in confined zero- and one-dimensional systems has recently been documented in two-dimensional reduced graphene oxide. Here we show that unexpected blinking during graphene oxide-to-reduced graphene oxide photoreduction is attributed, in large part, to the redistribution of carbon sp(2) domains. This reclustering generates fluctuations in the number/size of emissive graphenic nanoclusters wherein multiscale modelling captures essential experimental aspects of reduced graphene oxide's absorption/emission trajectories, while simultaneously connecting them to the underlying photochemistry responsible for graphene oxide's reduction. These simulations thus establish causality between currently unexplained, long timescale emission intermittency in a quantum mechanical fluorophore and identifiable chemical reactions that ultimately lead to switching between on and off states. C1 [Ruth, Anthony; Si, Jixin; Janko, Boldizsar] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Hayashi, Michitoshi] Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 10617, Taiwan. [Zapol, Peter] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [McDonald, Matthew P.] Max Planck Inst Sci Light, Erlangen, Germany. [Morozov, Yurii V.; Kuno, Masaru] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA. RP Janko, B (reprint author), Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. EM bjanko@nd.edu FU NASA Space Technology Research Fellowship; Army Research Office [W911NF-12-1-0578]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-06CH11357]; Ministry of Science and Technology, Taiwan [103-2911-I-002-595]; Department of Physics of the University of Notre Dame; Department of Chemistry and Biochemistry of the University of Notre Dame; College of Science of the University of Notre Dame FX A.R. acknowledges support from a NASA Space Technology Research Fellowship. M.K. thanks the Army Research Office (Grant No. W911NF-12-1-0578) for financial support. The work of P.Z. was supported by U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Science and Engineering under Contract No. DE-AC02-06CH11357. M.H. thanks Ministry of Science and Technology, Taiwan (Dragon Gate Program 103-2911-I-002-595) for financial support. This work was also supported by the Department of Physics, the Department of Chemistry and Biochemistry, and the College of Science of the University of Notre Dame. NR 40 TC 0 Z9 0 U1 12 U2 12 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 22 PY 2017 VL 8 AR 14521 DI 10.1038/ncomms14521 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL3NO UT WOS:000394526100001 PM 28223699 ER PT J AU Ipsen, A AF Ipsen, Andreas TI Derivation of the Statistical Distribution of the Mass Peak Centroids of Mass Spectrometers Employing Analog-to-Digital Converters and Electron Multipliers SO ANALYTICAL CHEMISTRY LA English DT Article ID PRINCIPLES; RESOLUTION AB The mass peak centroid is a quantity that is at the core of mass spectrometry (MS). However, despite its central status in the field, models of its statistical distribution are often chosen quite arbitrarily and without attempts at establishing a proper theoretical justification for their use. Recent work has demonstrated that for mass spectrometers employing analog-to-digital converters (ADCs) and electron multipliers, the statistical distribution of the mass peak intensity can be described via a relatively simple model derived essentially from first principles. Building on this result, the following article derives the corresponding statistical distribution for the. mass peak centroids of such instruments. It is found that for increasing signal strength, the centroid distribution converges to a Gaussian distribution whose mean and variance are determined by physically meaningful parameters and which in turn determine bias and variability of the m/z measurements of the instrument. Through the introduction of the concept of "pulse-peak correlation", the model also elucidates the complicated relationship between the shape of the voltage pulses produced by the preamplifier and the mean and variance of the centroid distribution. The predictions of the model are validated with empirical data and with Monte Carlo simulations. C1 [Ipsen, Andreas] Swansea Univ, Inst Mass Spectrometry, Coll Med, Swansea SA2 8PP, W Glam, Wales. [Ipsen, Andreas] Pacific Northwest Natl Lab, Div Biol Sci, POB 999, Richland, WA 99352 USA. RP Ipsen, A (reprint author), Swansea Univ, Inst Mass Spectrometry, Coll Med, Swansea SA2 8PP, W Glam, Wales.; Ipsen, A (reprint author), Pacific Northwest Natl Lab, Div Biol Sci, POB 999, Richland, WA 99352 USA. EM a.ipsen@swansea.ac.uk OI Ipsen, Andreas/0000-0002-2566-8811 FU MRC [MR/J013994/1] FX The author wishes to thank Gareth Brenton and Richard Smith. This work was supported by the MRC through Grant No. MR/J013994/1. NR 28 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD FEB 21 PY 2017 VL 89 IS 4 BP 2232 EP 2241 DI 10.1021/acs.analchem.6b02446 PG 10 WC Chemistry, Analytical SC Chemistry GA EL6IG UT WOS:000394724700011 PM 28194947 ER PT J AU Zhu, DC Zhang, PP Xie, CX Zhang, WM Sun, JZ Qian, WJ Yang, B AF Zhu, Daochen Zhang, Peipei Xie, Changxiao Zhang, Weimin Sun, Jianzhong Qian, Wei-Jun Yang, Bin TI Biodegradation of alkaline lignin by Bacillus ligniniphilus L1 SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Article DE Alkaline lignin; Bacillus ligniniphilus L1; GC-MS; Proteomics ID PHANEROCHAETE-CHRYSOSPORIUM; FERREDOXIN REDUCTASE; AROMATIC-COMPOUNDS; MASS-SPECTROMETRY; CRYSTAL-STRUCTURE; KRAFT LIGNIN; DEGRADATION; IDENTIFICATION; BACTERIA; DECOLORIZATION AB Background: Lignin is the most abundant aromatic biopolymer in the biosphere and it comprises up to 30% of plant biomass. Although lignin is the most recalcitrant component of the plant cell wall, still there are microorganisms able to decompose it or degrade it. Fungi are recognized as the most widely used microbes for lignin degradation. However, bacteria have also been known to be able to utilize lignin as a carbon or energy source. Bacillus ligniniphilus L1 was selected in this study due to its capability to utilize alkaline lignin as a single carbon or energy source and its excellent ability to survive in extreme environments. Results: To investigate the aromatic metabolites of strain L1 decomposing alkaline lignin, GC-MS analysis was performed and fifteen single phenol ring aromatic compounds were identified. The dominant absorption peak included phenylacetic acid, 4-hydroxy-benzoicacid, and vanillic acid with the highest proportion of metabolites resulting in 42%. Comparison proteomic analysis was carried out for further study showed that approximately 1447 kinds of proteins were produced, 141 of which were at least twofold up-regulated with alkaline lignin as the single carbon source. The up-regulated proteins contents different categories in the biological functions of protein including lignin degradation, ABC transport system, environmental response factors, protein synthesis, assembly, etc. Conclusions: GC-MS analysis showed that alkaline lignin degradation of strain L1 produced 15 kinds of aromatic compounds. Comparison proteomic data and metabolic analysis showed that to ensure the degradation of lignin and growth of strain L1, multiple aspects of cells metabolism including transporter, environmental response factors, and protein synthesis were enhanced. Based on genome and proteomic analysis, at least four kinds of lignin degradation pathway might be present in strain L1, including a Gentisate pathway, the benzoic acid pathway and the beta-ketoadipate pathway. The study provides an important basis for lignin degradation by bacteria. C1 [Zhu, Daochen; Zhang, Peipei; Xie, Changxiao; Sun, Jianzhong] Jiangsu Univ, Sch Environm & Safty Engn, Zhenjiang, Jiangsu, Peoples R China. [Zhu, Daochen; Zhang, Weimin] Guangdong Inst Microbiol, State Key Lab Microbial Culture Collect & Applica, Guangzhou, Guangdong, Peoples R China. [Qian, Wei-Jun] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Qian, Wei-Jun] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Yang, Bin] Washington State Univ, Dept Biol Syst Engn, Bioprod Sci & Engn Lab, Richland, WA 99354 USA. RP Zhu, DC (reprint author), Jiangsu Univ, Sch Environm & Safty Engn, Zhenjiang, Jiangsu, Peoples R China.; Zhu, DC (reprint author), Guangdong Inst Microbiol, State Key Lab Microbial Culture Collect & Applica, Guangzhou, Guangdong, Peoples R China.; Yang, B (reprint author), Washington State Univ, Dept Biol Syst Engn, Bioprod Sci & Engn Lab, Richland, WA 99354 USA. EM dczhucn@hotmail.com; bin.yang@wsu.edu FU Key Project of Science and Technology Program of Jiangsu Province, China, [BE2016353]; Research and development fund project of Panzhihua, China [2015CY-N-10]; Research Innovation Program for College Graduates of Jiangsu Province [SJZZ15-0134]; project of Priority Academic Program Development of Jiangsu Higher Education Institutions; U.S. Department of Energy (DOE) [DE-EE0006112]; DOE early career research award FX This work was supported by the Key Project of Science and Technology Program of Jiangsu Province (BE2016353), China, the Grant (Code: 2015CY-N-10) of Research and development fund project of Panzhihua, China, the Research Innovation Program for College Graduates of Jiangsu Province (SJZZ15-0134), and the project of Priority Academic Program Development of Jiangsu Higher Education Institutions. This work was also supported by the U.S. Department of Energy (DOE) Award # DE-EE0006112 and a DOE early career research award (to. W.J.Q.). NR 61 TC 0 Z9 0 U1 6 U2 6 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD FEB 21 PY 2017 VL 10 AR 44 DI 10.1186/s13068-017-0735-y PG 14 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EN0LF UT WOS:000395700800002 PM 28239416 ER PT J AU Dasgupta, T Edison, JR Dijkstra, M AF Dasgupta, Tonnishtha Edison, John R. Dijkstra, Marjolein TI Growth of defect-free colloidal hard-sphere crystals using colloidal epitaxy SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID ENTROPY DIFFERENCE; STACKING-FAULTS; CRYSTALLIZATION; SEDIMENTATION; SUSPENSIONS; DYNAMICS; DISORDER; SURFACE; FLUIDS; WALL AB Using event-driven Brownian dynamics simulations, we investigate the epitaxial growth of hard-sphere crystals with a face-centered-cubic (fcc) structure on the three densest cross-sectional planes of the fcc: (i) fcc (100), (ii) fcc (111), and (iii) fcc (110). We observe that for high settling velocities, large fcc crystals with very few extended defects grow on the fcc (100) template. Our results show good agreement with the experiments of Jensen et al. [Soft Matter 9, 320 (2013)], who observed such large fcc crystals upon centrifugation on an fcc (100) template. We also compare the quality of the fcc crystal formed on the fcc (111) and fcc (110) templates with that of the fcc (100) template and conclude that the latter yields the best crystal. We also briefly discuss the dynamical behavior of stacking faults that occur in the sediments. Published by AIP Publishing. C1 [Dasgupta, Tonnishtha] Univ Utrecht, Dept Phys, Debye Inst Nanomat Sci, Soft Condensed Matter, Princetonpl 5, NL-3584 CC Utrecht, Netherlands. [Edison, John R.; Dijkstra, Marjolein] Univ Utrecht, Soft Condensed Matter, Princetonpl 5, NL-3584 CC Utrecht, Netherlands. [Edison, John R.] Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Edison, JR (reprint author), Univ Utrecht, Soft Condensed Matter, Princetonpl 5, NL-3584 CC Utrecht, Netherlands.; Edison, JR (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM m.dijkstra@uu.nl FU Foundation for Fundamental Research on Matter (FOM) of the Netherlands Organization for Scientific Research (NWO) [13CSER025]; Shell Global Solutions International B.V. FX This work was done as part of the Industrial Partnership Programme, "Computational Sciences for Energy Research" (Grant No. 13CSER025), of the Foundation for Fundamental Research on Matter (FOM) which is part of the Netherlands Organization for Scientific Research (NWO). This programme is co-financed by Shell Global Solutions International B.V. We thank Wiebke Albrecht, Chris L. Kennedy, and Douglas R. Hayden for a critical reading of the manuscript. NR 41 TC 0 Z9 0 U1 4 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD FEB 21 PY 2017 VL 146 IS 7 AR 074903 DI 10.1063/1.4976307 PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL4GK UT WOS:000394579500026 PM 28228033 ER PT J AU Nelson, DJ Gichuhi, WK Miller, EM Lehman, JH Lineberger, WC AF Nelson, Daniel J. Gichuhi, Wilson K. Miller, Elisa M. Lehman, Julia H. Lineberger, W. Carl TI Anion photoelectron spectroscopy of deprotonated ortho-, meta-, and para-methylphenol SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID BOND-DISSOCIATION ENERGIES; MAP IMAGING SPECTROSCOPY; GAS-PHASE ACIDITIES; SUBSTITUTED PHENOLS; ROTATIONAL ISOMERS; M-CRESOL; PHOTODISSOCIATION DYNAMICS; SULFIDE CATALYSTS; ELECTRON-AFFINITY; INTERNAL-ROTATION AB The anion photoelectron spectra of ortho-, meta-, and para-methylphenoxide, as well as methyl deprotonated meta-methylphenol, were measured. Using the Slow Electron Velocity Map Imaging technique, the Electron Affinities (EAs) of the o-, m-, and p-methylphenoxyl radicals were measured as follows: 2.1991 +/- 0.0014, 2.2177 +/- 0.0014, and 2.1199 +/- 0.0014 eV, respectively. The EA of m-methylenephenol was also obtained, 1.024 +/- 0.008 eV. In all four cases, the dominant vibrational progressions observed are due to several ring distortion vibrational normal modes that were activated upon photodetachment, leading to vibrational progressions spaced by similar to 500 cm(-1). Using the methylphenol O-H bond dissociation energies reported by King et al. and revised by Karsili et al., a thermodynamic cycle was constructed and the acidities of the methylphenol isomers were determined as follows: Delta H-acid(298K)0 = 348.39 +/- 0.25, 348.82 +/- 0.25, 350.08 +/- 0.25, and 349.60 +/- 0.25 kcal/mol for cis-ortho-, trans-ortho-, m-, and p-methylphenol, respectively. The excitation energies for the ground doublet state to the lowest excited doublet state electronic transition in o-, m-, and p-methylphenoxyl were also measured as follows: 1.029 +/- 0.009, 0.962 +/- 0.002, and 1.029 +/- 0.009 eV, respectively. In the photoelectron spectra of the neutral excited states, C-O stretching modes were excited in addition to ring distortion modes. Electron autodetachment was observed in the cases of both m-and p-methylphenoxide, with the para isomer showing a lower photon energy onset for this phenomenon. Published by AIP Publishing. C1 [Lineberger, W. Carl] Univ Colorado, JILA, Boulder, CO 80309 USA. Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. [Gichuhi, Wilson K.] Tennessee Technol Univ, Dept Chem, Cookeville, TN 38505 USA. [Miller, Elisa M.] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA. [Lehman, Julia H.] Univ Leeds, Sch Chem, Leeds LS2 9JT, W Yorkshire, England. RP Lineberger, WC (reprint author), Univ Colorado, JILA, Boulder, CO 80309 USA. EM Carl.Lineberger@Colorado.edu OI LINEBERGER, WILLIAM/0000-0001-5896-6009 FU NSF [PHY1125844, CHE1213862]; AFOSR [FA9550-12-1-0125] FX W.C.L. gratefully acknowledges support from NSF (Grant Nos. PHY1125844 and CHE1213862) and AFOSR (Grant No. FA9550-12-1-0125) for significant contributions to this project. The authors also thank Professor Bob McMahon (University of Wisconsin-Madison) for his early insights into the complexities in the p-methylphenoxide photoelectron spectrum. NR 66 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD FEB 21 PY 2017 VL 146 IS 7 AR 074302 DI 10.1063/1.4975330 PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL4GK UT WOS:000394579500010 PM 28228030 ER PT J AU Zhang, S Driver, KP Soubiran, F Militzer, B AF Zhang, Shuai Driver, Kevin P. Soubiran, Francois Militzer, Burkhard TI Equation of state and shock compression of warm dense sodium-A first-principles study SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID ALKALI-METALS; HIGH-PRESSURE; LIQUID-METALS; HYDROGEN; HUGONIOT; SIMULATION; PHASE; HOT; IMPLEMENTATION; CONSTITUTION AB As one of the simple alkali metals, sodium has been of fundamental interest for shock physics experiments, but knowledge of its equation of state (EOS) in hot, dense regimes is not well known. By combining path integral Monte Carlo (PIMC) results for partially ionized states [B. Militzer and K. P. Driver, Phys. Rev. Lett. 115, 176403 (2015)] at high temperatures and density functional theory molecular dynamics (DFT-MD) results at lower temperatures, we have constructed a coherent equation of state for sodium over a wide density-temperature range of 1.93-11.60 g/cm(3) and 10(3)-1.29 x 10(8) K. We find that a localized, Hartree-Fock nodal structure in PIMC yields pressures and internal energies that are consistent with DFT-MD at intermediate temperatures of 2 x 10(6) K. Since PIMC and DFT-MD provide a first-principles treatment of electron shell and excitation effects, we are able to identify two compression maxima in the shock Hugoniot curve corresponding to K-shell and L-shell ionization. Our Hugoniot curves provide a benchmark for widely used EOS models: SESAME, LEOS, and Purgatorio. Due to the low ambient density, sodium has an unusually high first compression maximum along the shock Hugoniot curve. At beyond 107 K, we show that the radiation effect leads to very high compression along the Hugoniot curve, surpassing relativistic corrections, and observe an increasing deviation of the shock and particle velocities from a linear relation. We also compute the temperature-density dependence of thermal and pressure ionization processes. Published by AIP Publishing. C1 [Zhang, Shuai; Driver, Kevin P.; Soubiran, Francois; Militzer, Burkhard] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Militzer, Burkhard] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Zhang, Shuai] Lawrence Livermore Natl Lab, Quantum Simulat Grp, Livermore, CA 94550 USA. RP Zhang, S (reprint author), Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.; Zhang, S (reprint author), Lawrence Livermore Natl Lab, Quantum Simulat Grp, Livermore, CA 94550 USA. EM shuai.zhang01@berkeley.edu; militzer@berkeley.edu FU U.S. Department of Energy [DE-SC0010517, DE-SC0016248]; PLS-Postdoctoral Grant of the Lawrence Livermore National Laboratory; National Science Foundation [CNS-0821794, OCI-0725070, ACI-1238993]; University of Colorado; National Center for Atmospheric Research; NERSC; Blue Waters sustained-petascale computing project (NSF) [ACI 1640776]; state of Illinois FX This research is supported by the U.S. Department of Energy, Grant Nos. DE-SC0010517 and DE-SC0016248. Shuai Zhang is partially supported by the PLS-Postdoctoral Grant of the Lawrence Livermore National Laboratory. Computational support was provided by the Janus supercomputer, which is supported by the National Science Foundation (Grant No. CNS-0821794), the University of Colorado, the National Center for Atmospheric Research, and the NERSC. This research is part of the Blue Waters sustained-petascale computing project (No. NSF ACI 1640776), which is supported by the National Science Foundation (Award Nos. OCI-0725070 and ACI-1238993) and the state of Illinois. Blue Waters is a joint effort of the University of Illinois at Urbana-Champaign and its National Center for Supercomputing Applications. S.Z. appreciates the helpful discussion with Mu Li. NR 91 TC 0 Z9 0 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD FEB 21 PY 2017 VL 146 IS 7 AR 074505 DI 10.1063/1.4976559 PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL4GK UT WOS:000394579500018 ER PT J AU Adigun, OO Retzlaff-Roberts, EL Novikova, G Wang, LF Kim, BS Ilavsky, J Miller, JT Loesch-Fries, LS Harris, MT AF Adigun, Oluwamayowa O. Retzlaff-Roberts, Erin Lynn Novikova, Gloria Wang, Longfei Kim, Bong-Suk Ilavsky, Jan Miller, Jeffrey T. Loesch-Fries, L. Sue Harris, Michael T. TI BSMV as a Biotemplate for Palladium Nanomaterial Synthesis SO LANGMUIR LA English DT Article ID TOBACCO-MOSAIC-VIRUS; EXTERNAL REDUCING AGENTS; SMALL-ANGLE SCATTERING; ADVANCED PHOTON SOURCE; POWER-LAW APPROACH; X-RAY-SCATTERING; NANOPARTICLES; PROTEIN; ADSORPTION; CHLORIDE AB The vast unexplored virus biodiversity makes the application of virus templates to nanomaterial synthesis especially promising. Here, a new biotemplate, Barley stripe mosaic virus (BSMV) was successfully used to synthesize organic-metal nanorods of similarly high quality to those produced with Tobacco mosaic virus (TMV). The mineralization behavior was characterized in terms of the reduction and adsorption of precursor and nanocrystal formation processes. The BSMV surface-mediated reduction of Pd(2+)) proceeded via first-order kinetics in both Pd(2+) and BSMV. The adsorption equilibrium relationship of PdCl3H2O- on the BSMV surface was described by a multistep Langmuir isotherm suggesting alternative adsorbate adsorbent interactions when compared to those on TMV. It was deduced that the first local isotherm is governed by electrostatically driven adsorption, which is then followed by sorption driven by covalent affinity of metal precursor molecules for amino acid residues. Furthermore, the total adsorption capacity of palladium species on BSMV is more than double of that on TMV. Finally, study of the BSMV-Pd particles by combining USAXS and SAXS enabled the characterization of all length scales in the synthesized nanomaterials. Results confirm the presence of core shell cylindrical particles with 1-2 nm grains. The nanorods were uniform and monodisperse, with controllable diameters and therefore, of similar quality to those synthesized with TMV. Overall, BSMV has been confirmed as a viable alternate biotemplate with unique biomineralization behavior. With these results, the biotemplate toolbox has been expanded for the synthesis of new materials and comparative study of biomineralization processes. C1 [Adigun, Oluwamayowa O.; Retzlaff-Roberts, Erin Lynn; Novikova, Gloria; Miller, Jeffrey T.; Harris, Michael T.] Purdue Univ, Sch Chem Engn, 480 Stadium Mall Dr, W Lafayette, IN 47907 USA. [Wang, Longfei; Loesch-Fries, L. Sue] Purdue Univ, Dept Bot & Plant Pathol, 915 W State St, W Lafayette, IN 47907 USA. [Kim, Bong-Suk; Ilavsky, Jan] X ray Sci Div, APS Argonne Natl Lab, 9700S Cass Ave, Lemont, IL 60439 USA. RP Harris, MT (reprint author), Purdue Univ, Sch Chem Engn, 480 Stadium Mall Dr, W Lafayette, IN 47907 USA. EM mtharris@purdue.edu FU DOE Office of Science by Argonne National Laboratory (ANL) [DE-AC02-06CH11357]; Department of Energy FX Resources of the Advanced Photon Source (APS), a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory (ANL) under Contract No. DE-AC02-06CH11357 were used in the experiments in this paper. USAXS data was collected at the 9-ID-C at the APS, ANL. XAS data was collected at the beamline 10ID-B at the APS, ANL, operated by MRCAT. MRCAT operations (General user proposal number: GU43567) are supported by the Department of Energy and the MRCAT member institutions. Zhenwei Wu, Evan Wegener, and Guanghui Zhang are acknowledged for their assistance with XAS experiments. Rohit Jaini is acknowledged for his useful remarks on the content of this article. NR 69 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0743-7463 J9 LANGMUIR JI Langmuir PD FEB 21 PY 2017 VL 33 IS 7 BP 1716 EP 1724 DI 10.1021/acs.langmuir.6b03341 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL6IB UT WOS:000394724100016 PM 28118012 ER PT J AU Spina, S Schonhaut, DR Boeve, BF Seeley, WW Ossenkoppele, R O'Neil, JP Lazaris, A Rosen, HJ Boxer, AL Perry, DC Miller, BL Dickson, DW Parisi, JE Jagust, WJ Murray, ME Rabinovici, GD AF Spina, Salvatore Schonhaut, Daniel R. Boeve, Bradley F. Seeley, William W. Ossenkoppele, Rik O'Neil, James P. Lazaris, Andreas Rosen, Howard J. Boxer, Adam L. Perry, David C. Miller, Bruce L. Dickson, Dennis W. Parisi, Joseph E. Jagust, William J. Murray, Melissa E. Rabinovici, Gil D. TI Frontotemporal dementia with the V337M MAPT mutation Tau-PET and pathology correlations SO NEUROLOGY LA English DT Article ID FAMILIAL PRESENILE-DEMENTIA; HUMAN CEREBRAL-CORTEX; ALZHEIMERS-DISEASE; NEUROPATHOLOGIC ASSESSMENT; GENE; CHROMOSOME-17; DEGENERATION; HYPOMETABOLISM; ASSOCIATION; TAUOPATHY AB Objective: To assess the efficacy of [F-18] AV1451 PET in visualizing tau pathology in vivo in a patient with frontotemporal dementia (FTD) associated with the V337M microtubule-associated protein tau (MAPT) mutation. Methods: MAPT mutations are associated with the deposition of hyperphosphorylated tau protein in neurons and glia. The PET tracer [F-18] AV1451 binds with high affinity to paired helical filaments tau that comprises neurofibrillary tangles in Alzheimer disease (AD), while postmortem studies suggest lower or absent binding to the tau filaments of the majority of non-AD tauopathies. We describe clinical, structural MRI, and [F-18] AV1451 PET findings in a V337M MAPT mutation carrier affected by FTD and pathologic findings in his affected mother and in an unrelated V337M MAPT carrier also affected with FTD. The biochemical similarity between paired helical filament tau in AD and MAPT V337M predicts that the tau pathology associated with this mutation constitutes a compelling target for [F-18] AV1451 imaging. Results: We found a strong association between topography and degree of [F-18] AV1451 tracer retention in the proband and distribution of tau pathology in the brain of the proband's mother and the unrelated V337M mutation carrier. We also found a significant correlation between the degree of regional MRI brain atrophy and the extent of [F-18] AV1451 binding in the proband and a strong association between the proband's clinical presentation and the extent of regional brain atrophy and tau accumulation as assessed by structural brain MRI and [F-18] AV1451PET. Conclusion: Our study supports the usefulness of [F-18] AV1451 to characterize tau pathology in at least a subset of pathogenic MAPT mutations. C1 [Spina, Salvatore; Schonhaut, Daniel R.; Seeley, William W.; Ossenkoppele, Rik; Lazaris, Andreas; Rosen, Howard J.; Boxer, Adam L.; Perry, David C.; Miller, Bruce L.; Rabinovici, Gil D.] Univ Calif San Francisco, Dept Neurol, Memory & Aging Ctr, San Francisco, CA 94143 USA. [Seeley, William W.] Univ Calif San Francisco, Dept Pathol, San Francisco, CA 94140 USA. [Boeve, Bradley F.; Parisi, Joseph E.] Mayo Clin, Dept Neurol, Rochester, MN USA. [Ossenkoppele, Rik; Jagust, William J.; Rabinovici, Gil D.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Ossenkoppele, Rik] Vrije Univ Amsterdam, Med Ctr, Alzheimerctr, Amsterdam, Netherlands. [O'Neil, James P.; Jagust, William J.; Murray, Melissa E.; Rabinovici, Gil D.] Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Dickson, Dennis W.] Mayo Clin, Dept Pathol, Jacksonville, FL 32224 USA. RP Spina, S (reprint author), Univ Calif San Francisco, Dept Neurol, Memory & Aging Ctr, San Francisco, CA 94143 USA. EM Salvatore.Spina@ucsf.edu FU National Institute on Aging [AG019724, AG032306, P50AG023501, U54NS092089, R01AG038791, P50 AG016574, AG045390, AG034570, K23AG045289, K08AG052648]; International Outgoing Fellowship [628812]; BrightFocus Foundation; Tau Consortium FX This research was funded by National Institute on Aging grants AG019724, AG032306, and P50AG023501 (B.L.M.); U54NS092089 (B.F.B. and A.L.B.); R01AG038791 (A.L.B.); P50 AG016574 (B.F.B.,D.W.D., and M.E.M.); AG045390 (B.F.B.); AG034570 (W.J.J.); K23AG045289 (D.C.P.); and K08AG052648 (S.S.); Marie Curie FP7 International Outgoing Fellowship 628812 (R.O.); the donors of Alzheimer's Disease Research, a program of BrightFocus Foundation (R.O.); and the Tau Consortium (W.W.S.,W.J.J., and G.D.R.). Avid Radiopharmaceuticals enabled use of the [18F] AV1451 tracer but did not provide direct funding and was not involved in data analysis or interpretation. NR 34 TC 0 Z9 0 U1 0 U2 0 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0028-3878 EI 1526-632X J9 NEUROLOGY JI Neurology PD FEB 21 PY 2017 VL 88 IS 8 BP 758 EP 766 DI 10.1212/WNL.0000000000003636 PG 9 WC Clinical Neurology SC Neurosciences & Neurology GA EP4IQ UT WOS:000397344600009 PM 28130473 ER PT J AU Kulisek, JA McDonald, BS Smith, LE Zalavadia, MA Webster, JB AF Kulisek, J. A. McDonald, B. S. Smith, L. E. Zalavadia, M. A. Webster, J. B. TI Analysis of an indirect neutron signature for enhanced UF6 cylinder verification SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Uranium hexafluoride; Uranium enrichment; Nondestructive assay; Monte Carlo; Neutron measurements; Nuclear safeguards ID URANIUM HEXAFLUORIDE AB The International Atomic Energy Agency (IAEA) currently uses handheld gamma-ray spectrometers combined with ultrasonic wall-thickness gauges to verify the declared enrichment of uranium hexafluoride (UF6) cylinders. The current method provides relatively low accuracy for the assay of U-235 enrichment, especially for natural and depleted UF6. Furthermore, the current method provides no capability to assay the absolute mass of U-235 in the cylinder due to the localized instrument geometry and limited penetration of the 186-keV gamma-ray signature from U-235. Also, the current verification process is a time-consuming component of on site inspections at uranium enrichment plants. Toward the goal of a more-capable cylinder assay method, the Pacific Northwest National Laboratory has developed the hybrid enrichment verification array (HEVA). HEVA measures both the traditional 186-key direct signature and a non-traditional, high-energy neutron-induced signature (HEVANT). HEVANT enables full-volume assay of UF6 cylinders by exploiting the relatively larger mean free paths of the neutrons emitted from the UF6. In this work, Monte Carlo modeling is used as the basis for characterizing HEVA(NT) in terms of the individual contributions to HEVA(NT) from nuclides and hardware components. Monte Carlo modeling is also used to quantify the intrinsic efficiency of HEVA for neutron detection in a cylinder-assay geometry. Modeling predictions are validated against neutron-induced gamma-ray spectra from laboratory measurements and a relatively large population of Type 30B cylinders spanning a range of enrichments. Implications of the analysis and findings on the viability of HEVA for cylinder verification are discussed, such as the resistance of the HEVA(NT) signature to manipulation by the nearby placement of neutron conversion materials. C1 [Kulisek, J. A.; McDonald, B. S.; Smith, L. E.; Zalavadia, M. A.; Webster, J. B.] Pacific Northwest Natl Lab, Richland, WA 99354 USA. RP Kulisek, JA (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA. EM Jonathan.Kulisek@pnnl.gov FU U.S. National Nuclear Security Administration's Office of Nonproliferation and Arms Control, International Nuclear Safeguards; U.S. Support Program FX This work has been supported by the U.S. National Nuclear Security Administration's Office of Nonproliferation and Arms Control, International Nuclear Safeguards, and the U.S. Support Program to the IAEA. Helpful discussions with Mr. Barry Tilden and Mr. Michael Scrimsher, both of AREVA Inc., are gratefully acknowledged. NR 22 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 21 PY 2017 VL 846 BP 36 EP 42 DI 10.1016/j.nima.2016.12.003 PG 7 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YI UT WOS:000394627500007 ER PT J AU Prasher, VS Cromaz, M Merchan, E Chowdhury, P Crawford, HL Lister, CJ Campbell, CM Lee, IY Macchiavelli, AO Radford, DC Wiens, A AF Prasher, V. S. Cromaz, M. Merchan, E. Chowdhury, P. Crawford, H. L. Lister, C. J. Campbell, C. M. Lee, I. Y. Macchiavelli, A. O. Radford, D. C. Wiens, A. TI Sensitivity of GRETINA position resolution to hole mobility SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE hole mobility; basis; signal decomposition; HPGe detectors; gamma-ray tracking ID SEGMENTED HPGE DETECTORS; ELECTRON-DRIFT VELOCITY; PULSE-SHAPE ANALYSIS; TRACKING ARRAY; GERMANIUM; DIFFUSIVITY; PERFORMANCE; SIMULATION AB The sensitivity of the position resolution of the gamma-ray tracking array GRETINA to the hole charge-carrier mobility parameter is investigated. The chi(2) results from a fit of averaged signal ("superpulse") data exhibit a shallow minimum for hole mobilities 15% lower than the currently adopted values. Calibration data on position resolution is analyzed, together with simulations that isolate the hole mobility dependence of signal decomposition from other effects such as electronics cross-talk. The results effectively exclude hole mobility as a dominant parameter for improving the position resolution for reconstruction of gamma-ray interaction points in GRETINA. C1 [Prasher, V. S.; Merchan, E.; Chowdhury, P.; Lister, C. J.] Univ Massachusetts, Dept Phys, Lowell, MA 01854 USA. [Cromaz, M.; Crawford, H. L.; Campbell, C. M.; Lee, I. Y.; Macchiavelli, A. O.; Wiens, A.] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Radford, D. C.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Chowdhury, P (reprint author), Univ Massachusetts, Dept Phys, Lowell, MA 01854 USA. FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-FG02-94ER40848, DE-AC02-05CHI1231, DE-AC05-00OR22725]; U.S. DOE Office of Science; DOE [DE-AC02-05CH11231] FX This work is supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under award number DE-FG02-94ER40848 and contract numbers DE-AC02-05CHI1231 (LBNL) and DE-AC05-00OR22725 (ORNL). GRETINA was funded by the U.S. DOE Office of Science. Operation of the array is supported by the DOE under Grant No. DE-AC02-05CH11231 (LBNL). NR 26 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 21 PY 2017 VL 846 BP 50 EP 55 DI 10.1016/j.nima.2016.11.038 PG 6 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YI UT WOS:000394627500009 ER PT J AU Wu, JH Hu, NM Setiawan, H Huang, XBA Raubenheimer, TO Jiao, Y Yu, G Mandlekar, A Spampinati, S Fang, K Chu, CM Qiang, J AF Wu, Juhao Hu, Newman Setiawan, Hananiel Huang, Xiaobiao Raubenheimer, Tor O. Jiao, Yi Yu, George Mandlekar, Ajay Spampinati, Simone Fang, Kun Chu, Chungming Qiang, Ji TI Multi-dimensional optimization of a terawatt seeded tapered Free Electron Laser with a Multi-Objective Genetic Algorithm SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Free-Electron Lasers; Synchrotron radiation; Numerical optimization; Tapered undulator; Self-seeding; LCLS ID FELS AB There is a great interest in generating high-power hard X-ray Free Electron Laser (FEL) in the terawatt (TW) level that can enable coherent diffraction imaging of complex molecules like proteins and probe fundamental high-field physics. A feasibility study of producing such X-ray pulses was carried out employing a configuration beginning with a Self-Amplified Spontaneous Emission FEL, followed by a "self-seeding" crystal monochromator generating a fully coherent seed, and finishing with a long tapered undulator where the coherent seed recombines with the electron bunch and is amplified to high power. The undulator tapering profile, the phase advance in the undulator break sections, the quadrupole focusing strength, etc. are parameters to be optimized. A Genetic Algorithm (GA) is adopted for this multi-dimensional optimization. C1 [Wu, Juhao; Huang, Xiaobiao; Raubenheimer, Tor O.; Fang, Kun] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Hu, Newman] Valley Christian High Sch, 100 Skyway Dr, San Jose, CA 95111 USA. [Setiawan, Hananiel; Chu, Chungming] Michigan State Univ, Facil Rare Isotope Beams, E Lansing, MI 48824 USA. [Jiao, Yi] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China. [Yu, George] Columbia Univ, New York, NY 10027 USA. [Mandlekar, Ajay] CALTECH, Pasadena, CA 91125 USA. [Spampinati, Simone] Sincrotrone Trieste SCpA Interesse Nazl, Str Statale 14,Km 163,5 AREA Sci Pk, I-34149 Trieste, Italy. [Qiang, Ji] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Wu, JH (reprint author), SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. EM jhwu@SLAC.Stanford.EDU FU US Department of Energy (DOE) [DE-AC02-76SF00515]; US DOE Office of Science Early Career Research Program [FWP-2013-SLAC-100164] FX The work was supported by the US Department of Energy (DOE) under contract DE-AC02-76SF00515 and the US DOE Office of Science Early Career Research Program grant FWP-2013-SLAC-100164. NR 35 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 21 PY 2017 VL 846 BP 56 EP 63 DI 10.1016/j.nima.2016.11.035 PG 8 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YI UT WOS:000394627500010 ER PT J AU Ichioka, M Kogan, VG Schmalian, J AF Ichioka, M. Kogan, V. G. Schmalian, J. TI Locking of length scales in two-band superconductors SO PHYSICAL REVIEW B LA English DT Article ID OVERLAPPING BANDS; MGB2; SPECTRUM AB A model of a clean two-band s-wave superconductor with cylindrical Fermi surfaces, different Fermi velocities v(1),(2), and a general 2x2 coupling matrix V-alpha beta is used to study the order parameter distribution in vortex lattices. The Eilenberger weak coupling formalism is used to calculate numerically the spatial distributions of the pairing amplitudes Delta(1) and Delta(2) of the two bands for vortices parallel to the Fermi cylinders. For generic values of the interband coupling V-12, it is shown that, independently of the couplings V-alpha beta, of the ratio v(1)/v(2), of the temperature, and the applied field, the length scales of spatial variation of Delta(1) and of Delta(2) are the same within the accuracy of our calculations. The only exception from this single length-scale behavior is found for V-12 << V-11, i.e., for nearly decoupled bands. C1 [Ichioka, M.] Okayama Univ, Dept Phys, RIIS, Okayama 7008530, Japan. [Kogan, V. G.] Iowa State Univ, Ames Lab DOE, Ames, IA 50011 USA. [Kogan, V. G.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Schmalian, J.] Karlsruher Inst Technol, Inst Theorie Kondensierten Materie, D-76131 Karlsruhe, Germany. [Schmalian, J.] Karlsruher Inst Technol, Inst Festkorperphys, D-76131 Karlsruhe, Germany. RP Ichioka, M (reprint author), Okayama Univ, Dept Phys, RIIS, Okayama 7008530, Japan. EM ichioka@okayama-u.ac.jp RI ICHIOKA, Masanori/B-2136-2011 OI ICHIOKA, Masanori/0000-0003-3616-806X FU U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; U.S. DOE [DE-AC02-07CH11358] FX We thank L. Boulaevskii, A. Vagov, A. Shanenko, M. Milosevic, H. Suderow, and E. Babaev for illuminating comments. Work of V.K. was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. The Ames Laboratory is operated for the U.S. DOE by Iowa State University under Contract No. DE-AC02-07CH11358. NR 29 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 21 PY 2017 VL 95 IS 6 AR 064512 DI 10.1103/PhysRevB.95.064512 PG 7 WC Physics, Condensed Matter SC Physics GA EL5JL UT WOS:000394657300012 ER PT J AU Liao, ZL Jin, RY Plummer, EW Zhang, JD AF Liao, Zhaoliang Jin, Rongying Plummer, E. W. Zhang, Jiandi TI Delicate competing electronic states in ultrathin manganite films SO PHYSICAL REVIEW B LA English DT Article ID PHASE-TRANSITION; SRTIO3; MAGNETORESISTANCE; ANISOTROPY; PRESSURE; OXIDES AB The coupling between the electrical transport properties of La2/3Sr1/3MnO3 (LSMO) thin films and structural phase transitions of SrTiO3 (STO) substrates at T-s = 105 K has been investigated. We found that the electrical resistivity of LSMO films exhibit a "cusp" at T-s, which is greatly amplified by tuning films to the verge of metallic and insulating phases, i. e., to the boundary of two delicate competing electronic states. Our results demonstrate that small amounts of strain can tip the subtle balance of competing interactions and tune the electronic properties in correlated electron materials. C1 [Liao, Zhaoliang; Jin, Rongying; Plummer, E. W.; Zhang, Jiandi] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70810 USA. [Liao, Zhaoliang] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Zhang, JD (reprint author), Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70810 USA. EM jiandiz@lsu.edu FU United States Department of Energy [DOE DE-SC0002136] FX This work was supported by the United States Department of Energy under Grant No. DOE DE-SC0002136. NR 28 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 21 PY 2017 VL 95 IS 8 AR 085130 DI 10.1103/PhysRevB.95.085130 PG 4 WC Physics, Condensed Matter SC Physics GA EL5KS UT WOS:000394660600008 ER PT J AU Meyers, D Miao, H Walters, AC Bisogni, V Springell, RS d'Astuto, M Dantz, M Pelliciari, J Huang, HY Okamoto, J Huang, DJ Hill, JP He, X Bozovic, I Schmitt, T Dean, MPM AF Meyers, D. Miao, H. Walters, A. C. Bisogni, V. Springell, R. S. d'Astuto, M. Dantz, M. Pelliciari, J. Huang, H. Y. Okamoto, J. Huang, D. J. Hill, J. P. He, X. Bozovic, I. Schmitt, T. Dean, M. P. M. TI Doping dependence of the magnetic excitations in La2-xSrxCuO4 SO PHYSICAL REVIEW B LA English DT Article ID X-RAY-SCATTERING; HIGH-TEMPERATURE SUPERCONDUCTIVITY; SPIN EXCITATIONS; HIGH-RESOLUTION; LA2CUO4; DYNAMICS; BEAMLINE; STRIPES; OXIDES; LAYER AB The magnetic correlations within the cuprates have undergone intense scrutiny as part of efforts to understand high-temperature superconductivity. We explore the evolution of the magnetic correlations along the nodal direction of the Brillouin zone in La2-xSrxCuO4, spanning the doping phase diagram from the antiferromagnetic Mott insulator at x = 0 to the metallic phase at x = 0.26. Magnetic excitations along this direction are found to be systematically softened and broadened with doping, at a higher rate than the excitations along the antinodal direction. This phenomenology is discussed in terms of the nature of the magnetism in the doped cuprates. Survival of the high-energy magnetic excitations, even in the overdoped regime, indicates that these excitations are marginal to pairing, while the influence of the low-energy excitations remains ambiguous. C1 [Meyers, D.; Miao, H.; He, X.; Bozovic, I.; Dean, M. P. M.] Brookhaven Natl Lab, Dept Condensed Matter Phys & Mat Sci, Upton, NY 11973 USA. [Walters, A. C.] Diamond Light Source Ltd, Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England. [Bisogni, V.; Hill, J. P.] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. [Springell, R. S.] Univ Bristol, Sch Phys, Interface Anal Ctr, Bristol BS2 8BS, Avon, England. [d'Astuto, M.] Univ Paris 06, CNRS, UMR 7590, IMPMC, Case 115,4 Pl Jussieu, F-75252 Paris 05, France. [Dantz, M.; Pelliciari, J.; Schmitt, T.] Paul Scherrer Inst, Res Dept Synchrotron Radiat & Nanotechnol, CH-5232 Villigen, Switzerland. [Huang, H. Y.; Okamoto, J.; Huang, D. J.] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. [Huang, D. J.] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan. [He, X.; Bozovic, I.] Yale Univ, Dept Appl Phys, New Haven, CT 06520 USA. RP Meyers, D (reprint author), Brookhaven Natl Lab, Dept Condensed Matter Phys & Mat Sci, Upton, NY 11973 USA. EM dmeyers@bnl.gov; mdean@bnl.gov RI Schmitt, Thorsten/A-7025-2010; OI Dean, Mark/0000-0001-5139-3543 FU U.S. Department of Energy, Office of Basic Energy Sciences, Early Career Award Program [1047478]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC00112704]; Dysenos AG by Kabelwerke Brugg AG Holding; Fachhochschule Nordwestschweiz; Paul Scherrer Institut; Swiss National Science Foundation [200021L 141325]; U. S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; Swiss National Science Foundation through the D-A-CH program (SNSF) [200021L 141325] FX This material is based upon work supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Early Career Award Program, under Award No. 1047478. Work at Brookhaven National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-SC00112704. J.P. and T.S. acknowledge financial support through the Dysenos AG by Kabelwerke Brugg AG Holding, Fachhochschule Nordwestschweiz, and the Paul Scherrer Institut. M.D. and T.S. acknowledge funding from the Swiss National Science Foundation within the D-A-CH programme (SNSF Research Grant No. 200021L 141325). The MBE synthesis (I. B. and H.X.) was supported by the U. S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. Experiments were performed at the ADRESS beamline of the Swiss Light Source at the Paul Scherrer Institut, Switzerland, and at BL05A1 -the Inelastic Scattering beamline at the National Synchrotron Radiation Research Center, Taiwan. Part of this research has been funded by the Swiss National Science Foundation through the D-A-CH program (SNSF Research Grant No. 200021L 141325). NR 52 TC 0 Z9 0 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 21 PY 2017 VL 95 IS 7 AR 075139 DI 10.1103/PhysRevB.95.075139 PG 7 WC Physics, Condensed Matter SC Physics GA EL5KB UT WOS:000394658900007 ER PT J AU Ruminy, M Chi, S Calder, S Fennell, T AF Ruminy, M. Chi, S. Calder, S. Fennell, T. TI Phonon-mediated spin-flipping mechanism in the spin ices Dy2Ti2O7 and Ho2Ti2O7 SO PHYSICAL REVIEW B LA English DT Article ID SINGLE-MOLECULE MAGNETS; RARE-EARTH SALTS; LATTICE-RELAXATION; MONOPOLE DYNAMICS; COULOMB PHASE; MAGNETIZATION; SIGNATURE; CRYSTAL; SYSTEMS; STATE AB To understand emergent magnetic monopole dynamics in the spin ices Ho2Ti2O7 and Dy2Ti2O7, it is necessary to investigate the mechanisms by which spins flip in these materials. Presently there are thought to be two processes: quantum tunneling at low and intermediate temperatures and thermally activated at high temperatures. We identify possible couplings between crystal field and optical phonon excitations and construct a strictly constrained model of phonon-mediated spin flipping that quantitatively describes the high-temperature processes in both compounds, asmeasured by quasielastic neutron scattering. We support the modelwith direct experimental evidence of the coupling between crystal field states and optical phonons in Ho2Ti2O7. C1 [Ruminy, M.; Fennell, T.] Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland. [Chi, S.; Calder, S.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Ruminy, M (reprint author), Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland. EM martin.ruminy@gmx.de; tom.fennell@psi.ch FU SNSF (Schweizerischer Nationalfonds zur Forderung der Wissenschaftlichen Forschung) [200021_140862, 200020_162626]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX M.R. and T.F. thank Oak Ridge National Laboratory (ORNL) staff for support; P. Santini, B. Tomasello, C. Castelnovo, R. Moessner, J. Quintanilla, and S. Giblin for discussion; and the authors of Refs. [50,51] for related collaboration. Neutron-scattering experimentswere carried out at the continuous spallation neutron source SINQ at the Paul Scherrer Institut at Villigen PSI in Switzerland; and High Flux Isotope Reactor (HFIR) of ORNL, Oak Ridge, Tennessee, USA. Work at PSI was partly funded by the SNSF (Schweizerischer Nationalfonds zur Forderung der Wissenschaftlichen Forschung) (Grants No. 200021_140862 and No. 200020_162626). Research at Oak Ridge National Laboratory's HFIR was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 50 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 21 PY 2017 VL 95 IS 6 AR 060414 DI 10.1103/PhysRevB.95.060414 PG 5 WC Physics, Condensed Matter SC Physics GA EL5JL UT WOS:000394657300003 ER PT J AU Toft-Petersen, R Fogh, E Kihara, T Jensen, J Fritsch, K Lee, J Granroth, GE Stone, MB Vaknin, D Nojiri, H Christensen, NB AF Toft-Petersen, Rasmus Fogh, Ellen Kihara, Takumi Jensen, Jens Fritsch, Katharina Lee, Jooseop Granroth, Garrett E. Stone, Matthew B. Vaknin, David Nojiri, Hiroyuki Christensen, Niels Bech TI Field-induced reentrant magnetoelectric phase in LiNiPO4 SO PHYSICAL REVIEW B LA English DT Article ID MAGNETIC-FIELDS; FERROMAGNETISM; MULTIFERROICS; POLARIZATION; MEMORY AB Using pulsed magnetic fields up to 30 T we have measured the bulk magnetization and electrical polarization of LiNiPO4 and have studied its magnetic structure by time-of-flight neutron Laue diffraction. Our data establish the existence of a reentrant magnetoelectric phase between 19 T and 21 T. We show that a magnetized version of the zero field commensurate structure explains the magnetoelectric response quantitatively. The stability of this structure suggests a field-dependent spin anisotropy. Above 21 T, amagnetoelectrically inactive, short-wavelength incommensurate structure is identified. Our results demonstrate the combination of pulsed fields with epithermal neutron Laue diffraction as a powerful method to probe even complex phase diagrams in strong magnetic fields. C1 [Toft-Petersen, Rasmus; Fritsch, Katharina] Helmholtz Zentrum Berlin Mat & Energie, D-14109 Berlin, Germany. [Toft-Petersen, Rasmus; Fogh, Ellen; Christensen, Niels Bech] Tech Univ Denmark, Dept Phys, DK-2880 Lyngby, Denmark. [Kihara, Takumi; Nojiri, Hiroyuki] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan. [Jensen, Jens] Niels Bohr Inst, Univ Pk 5, DK-2100 Copenhagen, Denmark. [Lee, Jooseop; Stone, Matthew B.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Granroth, Garrett E.] Oak Ridge Natl Lab, Neutron Data Anal & Visualizat Div, Oak Ridge, TN 37831 USA. [Vaknin, David] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Vaknin, David] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Toft-Petersen, R (reprint author), Helmholtz Zentrum Berlin Mat & Energie, D-14109 Berlin, Germany.; Toft-Petersen, R (reprint author), Tech Univ Denmark, Dept Phys, DK-2880 Lyngby, Denmark. FU Danish Agency for Science, Technology, and Innovation; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-AC02-07CH11358]; KAKENHI [23224009] FX We thank N. H. Andersen for discussions. This work was supported by the Danish Agency for Science, Technology, and Innovation under DANSCATT. Research at Ames Laboratory was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Contract No. DE-AC02-07CH11358. A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. H. N. acknowledges support by KAKENHI 23224009, ICC-IMR, and MD program. NR 45 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 21 PY 2017 VL 95 IS 6 AR 064421 DI 10.1103/PhysRevB.95.064421 PG 8 WC Physics, Condensed Matter SC Physics GA EL5JL UT WOS:000394657300010 ER PT J AU Lovell, AE Nunes, FM Sarich, J Wild, SM AF Lovell, A. E. Nunes, F. M. Sarich, J. Wild, S. M. TI Uncertainty quantification for optical model parameters SO PHYSICAL REVIEW C LA English DT Article ID NEUTRON-SCATTERING; CROSS-SECTIONS; POTENTIALS; DEUTERONS; PB-208 AB Background: Although uncertainty quantification has been making its way into nuclear theory, these methods have yet to be explored in the context of reaction theory. For example, it is well known that different parameterizations of the optical potential can result in different cross sections, but these differences have not been systematically studied and quantified. Purpose: The purpose of this work is to investigate the uncertainties in nuclear reactions that result from fitting a given model to elastic-scattering data, as well as to study how these uncertainties propagate to the inelastic and transfer channels. Method: We use statistical methods to determine a best fit and create corresponding 95% confidence bands. A simple model of the process is fit to elastic-scattering data and used to predict either inelastic or transfer cross sections. In this initial work, we assume that our model is correct, and the only uncertainties come from the variation of the fit parameters. Results: We study a number of reactions involving neutron and deuteron projectiles with energies in the range of 5-25 MeV/u, on targets with mass A = 12-208. We investigate the correlations between the parameters in the fit. The case of deuterons on C-12 is discussed in detail: the elastic-scattering fit and the prediction of C-12(d, p) C-13 transfer angular distributions, using both uncorrelated and correlated. 2 minimization functions. The general features for all cases are compiled in a systematic manner to identify trends. Conclusions: Our work shows that, in many cases, the correlated chi(2) functions (in comparison to the uncorrelated chi(2) functions) provide a more natural parameterization of the process. These correlated functions do, however, produce broader confidence bands. Further optimization may require improvement in the models themselves and/or more information included in the fit. C1 [Lovell, A. E.; Nunes, F. M.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Lovell, A. E.; Nunes, F. M.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Sarich, J.; Wild, S. M.] Argonne Natl Lab, Math & Comp Sci Div, Lemont, IL 60439 USA. RP Lovell, AE (reprint author), Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA.; Lovell, AE (reprint author), Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. FU Stewardship Science Graduate Fellowship program [DE-NA0002135]; National Science Foundation, under Department of Energy [DE-FG52-08NA28552]; US Department of Energy, Office of Science, Advanced Scientific Computing Research [DE-AC02-06CH11357]; National Science Foundation [PHY-1403906, PHY-1520929] FX This work was supported by the Stewardship Science Graduate Fellowship program under Grant No. DE-NA0002135. This work was also supported by the National Science Foundation under Grants No. PHY-1403906 and No. PHY-1520929, under the auspices of the Department of Energy under Contract No. DE-FG52-08NA28552, and by the US Department of Energy, Office of Science, Advanced Scientific Computing Research, under Contract No. DE-AC02-06CH11357. NR 39 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 21 PY 2017 VL 95 IS 2 AR 024611 DI 10.1103/PhysRevC.95.024611 PG 10 WC Physics, Nuclear SC Physics GA EL5LI UT WOS:000394662200003 ER PT J AU Valencia, E Tain, JL Algora, A Agramunt, J Estevez, E Jordan, MD Rubio, B Rice, S Regan, P Gelletly, W Podolyak, Z Bowry, M Mason, P Farrelly, GF Zakari-Issoufou, A Fallot, M Porta, A Bui, VM Rissanen, J Eronen, T Moore, I Penttila, H Aysto, J Elomaa, VV Hakala, J Jokinen, A Kolhinen, VS Reponen, M Sonnenschein, V Cano-Ott, D Garcia, AR Martinez, T Mendoza, E Caballero-Folch, R Gomez-Hornillos, B Gorlichev, V Kondev, FG Sonzogni, AA Batist, L AF Valencia, E. Tain, J. L. Algora, A. Agramunt, J. Estevez, E. Jordan, M. D. Rubio, B. Rice, S. Regan, P. Gelletly, W. Podolyak, Z. Bowry, M. Mason, P. Farrelly, G. F. Zakari-Issoufou, A. Fallot, M. Porta, A. Bui, V. M. Rissanen, J. Eronen, T. Moore, I. Penttila, H. Aysto, J. Elomaa, V. -V. Hakala, J. Jokinen, A. Kolhinen, V. S. Reponen, M. Sonnenschein, V. Cano-Ott, D. Garcia, A. R. Martinez, T. Mendoza, E. Caballero-Folch, R. Gomez-Hornillos, B. Gorlichev, V. Kondev, F. G. Sonzogni, A. A. Batist, L. TI Total absorption gamma-ray spectroscopy of the beta-delayed neutron emitters Br-87, Br-88, and Rb-94 SO PHYSICAL REVIEW C LA English DT Article ID MONTE-CARLO-SIMULATION; NUCLEAR-DATA SHEETS; FISSION-PRODUCTS; DECAY SCHEMES; SPECTRA; EMISSION; I-137; KR-87; SPECTROMETER; COMPETITION AB We investigate the decay of Br-87,Br-88 and Rb-94 using total absorption gamma-ray spectroscopy. These important fission products are beta-delayed neutron emitters. Our data show considerable beta gamma intensity, so far unobserved in high-resolution gamma-ray spectroscopy, from states at high excitation energy. We also find significant differences with the beta intensity that can be deduced from existing measurements of the beta spectrum. We evaluate the impact of the present data on reactor decay heat using summation calculations. Although the effect is relatively small it helps to reduce the discrepancy between calculations and integral measurements of the photon component for U-235 fission at cooling times in the range 1-100 s. We also use summation calculations to evaluate the impact of present data on reactor antineutrino spectra. We find a significant effect at antineutrino energies in the range of 5 to 9 MeV. In addition, we observe an unexpected strong probability for. emission from neutron unbound states populated in the daughter nucleus. The. branching is compared to Hauser-Feshbach calculations, which allow one to explain the large value for bromine isotopes as due to nuclear structure. However the branching for Rb-94, although much smaller, hints of the need to increase the radiative width gamma by one order of magnitude. This increase in gamma would lead to a similar increase in the calculated (n, gamma) cross section for this very neutron-rich nucleus with a potential impact on r process abundance calculations. C1 [Valencia, E.; Tain, J. L.; Algora, A.; Agramunt, J.; Estevez, E.; Jordan, M. D.; Rubio, B.] Univ Valencia, CSIC, Inst Fis Corpuscular, Apartado Correos 22085, E-46071 Valencia, Spain. [Rice, S.; Regan, P.; Gelletly, W.; Podolyak, Z.; Bowry, M.; Mason, P.; Farrelly, G. F.] Univ Surrey, Dept Phys, Guildford GU2 7XH, England. [Zakari-Issoufou, A.; Fallot, M.; Porta, A.; Bui, V. M.] Univ Nantes, CNRS IN2P3, SUBATECH, Ecole Mines, F-44307 Nantes, France. [Rissanen, J.; Eronen, T.; Moore, I.; Penttila, H.; Aysto, J.; Elomaa, V. -V.; Hakala, J.; Jokinen, A.; Kolhinen, V. S.; Reponen, M.; Sonnenschein, V.] Univ Jyvaskyla, Dept Phys, POB 35, FI-40014 Jyvaskyla, Finland. [Cano-Ott, D.; Garcia, A. R.; Martinez, T.; Mendoza, E.] Ctr Invest Energet Medioambientales & Tecnol, E-28040 Madrid, Spain. [Caballero-Folch, R.; Gomez-Hornillos, B.; Gorlichev, V.] Univ Politecn Cataluna, E-08028 Barcelona, Spain. [Kondev, F. G.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. [Sonzogni, A. A.] Brookhaven Natl Lab, NNDC, Upton, NY 11973 USA. [Batist, L.] Petersburg Nucl Phys Inst, Gatchina, Russia. [Algora, A.] Hungarian Acad Sci, Inst Nucl Res, H-4026 Debrecen, Hungary. RP Tain, JL (reprint author), Univ Valencia, CSIC, Inst Fis Corpuscular, Apartado Correos 22085, E-46071 Valencia, Spain. EM tain@ific.uv.es FU Spanish Ministerio de Economia y Competitividad [FPA2008-06419, FPA2010-17142, FPA2011- 24553, FPA2014-52823-C2-1-P, CPAN CSD-2007-00042, SEV-2014-0398]; University of Valencia; Academy of Finland under the Finnish Centre of Excellence Programme [213503]; EPSRC (UK); STFC (UK); European Commission [605203]; U.S. Department of Energy [DE-AC02-06CH11357] FX This work was supported by Spanish Ministerio de Economia y Competitividad under Grants No. FPA2008-06419, No. FPA2010-17142, No. FPA2011- 24553, No. FPA2014-52823-C2-1-P, and No. CPAN CSD-2007-00042 (Ingenio2010) and the program Severo Ochoa (SEV-2014-0398). W. G. would like to thank the University of Valencia for support. This work was supported by the Academy of Finland under the Finnish Centre of Excellence Programme 2012-2017 (Project No. 213503, Nuclear and Accelerator-Based Physics Research at JYFL). Work was also supported by EPSRC (UK) and STFC (UK). Work was partially supported by the European Commission under FP7/EURATOM Contract No. 605203. F.G.K. acknowledges support from the U.S. Department of Energy, under Contract No. DE-AC02-06CH11357. We thank David Lhuillier for making available in digital form the data tabulated in Ref. [38]. The authors would like to thank the late Olivier Bersillon for drawing our attention to the inconsistencies between average decay energies obtained from Refs. [38] and [12]. NR 86 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 21 PY 2017 VL 95 IS 2 AR 024320 DI 10.1103/PhysRevC.95.024320 PG 18 WC Physics, Nuclear SC Physics GA EL5LI UT WOS:000394662200002 ER PT J AU Rovituso, M Schuy, C Weber, U Brons, S Cortes-Giraldo, MA La Tessa, C Piasetzky, E Izraeli, D Schardt, D Toppi, M Scifoni, E Kramer, M Durante, M AF Rovituso, M. Schuy, C. Weber, U. Brons, S. Cortes-Giraldo, M. A. La Tessa, C. Piasetzky, E. Izraeli, D. Schardt, D. Toppi, M. Scifoni, E. Kraemer, M. Durante, M. TI Fragmentation of 120 and 200 MeV u(-1) He-4 ions in water and PMMA targets SO PHYSICS IN MEDICINE AND BIOLOGY LA English DT Article DE particle therapy; helium ions; nuclear fragmentation ID REACTION CROSS-SECTIONS; PARTICLE THERAPY; ALPHA-PARTICLES; BEAM THERAPY; HELIUM-IONS; HIGH-ENERGY; C-12; CHARGE; OPTIMIZATION; RADIOTHERAPY AB Recently, the use of He-4 particles in cancer radiotherapy has been reconsidered as they potentially represent a good compromise between protons and C-12 ions. The first step to achieve this goal is the development of a dedicated treatment planning system, for which basic physics information such as the characterization of the beam lateral scattering and fragmentation cross sections are required. In the present work, the attenuation of 4He primary particles and the build-up of secondary charged fragments at various depths in water and polymethyl methacrylate were investigated experimentally for 120 and 200 MeV u(-1) beams delivered by the synchrotron at the Heidelberg Ion-Beam Therapy Center, Heidelberg. Species and isotope identification was accomplished combining energy loss and time-of-flight measurements. Differential yields and energy spectra of all fragments types were recorded between 0 degrees and 20 degrees with respect to the primary beam direction. C1 [Rovituso, M.; Schuy, C.; Weber, U.; Schardt, D.; Scifoni, E.; Kraemer, M.; Durante, M.] GSI Helmholtzzentrum Schwerionenforsch, Darmstadt, Germany. [Brons, S.] Heidelberger Ionenstrahl Therapiezentrum, Heidelberg, Germany. [Cortes-Giraldo, M. A.] Univ Seville, Seville, Spain. [La Tessa, C.] NASA, Space Radiat Lab, Brookhaven Natl Lab, Upton, NY USA. [Piasetzky, E.; Izraeli, D.] Tel Aviv Univ, IL-69978 Tel Aviv, Israel. [Toppi, M.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Scifoni, E.; Durante, M.] INFN Trento, TIFPA, Povo, TN, Italy. RP Durante, M (reprint author), GSI Helmholtzzentrum Schwerionenforsch, Darmstadt, Germany.; Durante, M (reprint author), INFN Trento, TIFPA, Povo, TN, Italy. EM marco.durante@tifpa.infn.it NR 38 TC 0 Z9 0 U1 4 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0031-9155 EI 1361-6560 J9 PHYS MED BIOL JI Phys. Med. Biol. PD FEB 21 PY 2017 VL 62 IS 4 BP 1310 EP 1326 DI 10.1088/1361-6560/aa5302 PG 17 WC Engineering, Biomedical; Radiology, Nuclear Medicine & Medical Imaging SC Engineering; Radiology, Nuclear Medicine & Medical Imaging GA EL4KM UT WOS:000394590100006 PM 28114125 ER PT J AU Yang, MJ Zeng, YN Li, Z Kim, DH Jiang, CS van de Lagemaat, J Zhu, K AF Yang, Mengjin Zeng, Yining Li, Zhen Kim, Dong Hoe Jiang, Chun-Sheng van de Lagemaat, Jao Zhu, Kai TI Do grain boundaries dominate non-radiative recombination in CH3NH3PbI3 perovskite thin films? SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID LEAD HALIDE PEROVSKITES; SOLAR-CELL PERFORMANCE; HYBRID PEROVSKITE; CARRIER LIFETIME; EFFICIENCY; IODIDE; CRYSTAL; DEVICE; ROUTE AB Here, we examine grain boundaries (GBs) with respect to non-GB regions (grain surfaces (GSs) and grain interiors (GIs)) in high-quality micrometer-sized perovskite CH3NH3PbI3 (or MAPbI(3)) thin films using high-resolution confocal fluorescence-lifetime imaging microscopy in conjunction with kinetic modeling of charge-transport and recombination processes. We show that, contrary to previous studies, GBs in our perovskite MAPbI3 thin films do not lead to increased recombination but that recombination in these films happens primarily in the non-GB regions (i.e., GSs or GIs). We also find that GBs in these films are not transparent to photogenerated carriers, which is likely associated with a potential barrier at GBs. Even though GBs generally display lower luminescence intensities than GSs/GIs, the lifetimes at GBs are no worse than those at GSs/GIs, further suggesting that GBs do not dominate non-radiative recombination in MAPbI3 thin films. C1 [Yang, Mengjin; Li, Zhen; Kim, Dong Hoe; van de Lagemaat, Jao; Zhu, Kai] Natl Renewable Energy Lab, Chem & Nanosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Zeng, Yining] Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Jiang, Chun-Sheng] Natl Renewable Energy Lab, Ctr Mat Sci, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP van de Lagemaat, J; Zhu, K (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA.; Zeng, YN (reprint author), Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Yining.Zeng@nrel.gov; Jao.vandeLagemaat@nrel.gov; Kai.Zhu@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; U.S. Department of Energy SunShot Initiative under the Next Generation Photovoltaics 3 program [DE-FOA-0000990]; BioEnergy Science Center (BESC), a DOE Bioenergy Research Center - Office of Biological and Environmental Research (BER) in the DOE Office of Science; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (DOE); hybrid perovskite solar cell program of the National Center for Photovoltaics - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Solar Energy Technologies Office FX The work at the National Renewable Energy Laboratory was supported by the U.S. Department of Energy under Contract no. DE-AC36-08GO28308. KZ and DK acknowledge the support from the U.S. Department of Energy SunShot Initiative under the Next Generation Photovoltaics 3 program (DE-FOA-0000990). YZ acknowledges the support on the FLIM instrumentation by the BioEnergy Science Center (BESC), a DOE Bioenergy Research Center funded by the Office of Biological and Environmental Research (BER) in the DOE Office of Science. JvdL acknowledges the support from the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (DOE). MY and ZL acknowledge the support by the hybrid perovskite solar cell program of the National Center for Photovoltaics funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Solar Energy Technologies Office. NR 33 TC 0 Z9 0 U1 8 U2 8 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PD FEB 21 PY 2017 VL 19 IS 7 BP 5043 EP 5050 DI 10.1039/c6cp08770a PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM9ZW UT WOS:000395671100014 PM 28168255 ER PT J AU Ziatdinov, M Lim, H Fujii, S Kusakabe, K Kiguchi, M Enoki, T Kim, Y AF Ziatdinov, M. Lim, H. Fujii, S. Kusakabe, K. Kiguchi, M. Enoki, T. Kim, Y. TI Chemically induced topological zero mode at graphene armchair edges SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID SCANNING TUNNELING MICROSCOPE; ELECTRONIC-PROPERTIES; NANORIBBONS; MOLECULE; SPECTROSCOPY; GEOMETRY; STATES AB The electronic and magnetic properties of chemically modified graphene armchair edges are studied using a combination of tight-binding calculations, first-principles modelling, and low temperature scanning tunneling microscopy (STM) experiments. The atomically resolved STM images of the hydrogen etched graphitic edges suggest the presence of localized states at the Fermi level for certain armchair edges. We demonstrate theoretically that the topological zero-energy edge mode may emerge at armchair boundaries with asymmetrical chemical termination of the two outermost atoms in the unit cell. We particularly focus our attention on armchair edges terminated by various combinations of the hydrogen (H, H-2) and methylene (CH2) groups. The inclusion of the spin component in our calculations reveals the appearance of pi-electron-based magnetism at the armchair edges under consideration. C1 [Ziatdinov, M.; Fujii, S.; Kiguchi, M.; Enoki, T.] Tokyo Inst Technol, Dept Chem, Meguro Ku, 2-12-1 Ookayama, Tokyo 1528551, Japan. [Lim, H.; Kim, Y.] RIKEN, Surface & Interface Sci Lab, Wako, Saitama 3510198, Japan. [Kusakabe, K.] Osaka Univ, Grad Sch Engn Sci, 1-3 Machikaneyama Cho, Toyonaka, Osaka 5608531, Japan. [Ziatdinov, M.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Lim, H.] Ulsan Natl Inst Sci & Technol, Dept Chem, Inst Basic Sci, Ctr Multidimens Carbon Mat, UNIST Gil 50, Ulsan 689798, South Korea. RP Enoki, T (reprint author), Tokyo Inst Technol, Dept Chem, Meguro Ku, 2-12-1 Ookayama, Tokyo 1528551, Japan. EM tenokih@kuf.biglobe.ne.jp RI Kiguchi, Manabu/F-2856-2013 FU JSPS KAKENHI Grant from the Ministry of Education, Culture, Sports, Science and Technology of Japan [JP20001006, JP23750150, JP25790002, JP261075260, JP16H00914] FX This work was supported by Grants-in-Aid for Scientific Research (JSPS KAKENHI Grant Numbers JP20001006, JP23750150, JP25790002, JP261075260, and JP16H00914 in Scientific Research on Innovative Areas "Science of Atomic Layers'') from the Ministry of Education, Culture, Sports, Science and Technology of Japan. NR 47 TC 1 Z9 1 U1 3 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PD FEB 21 PY 2017 VL 19 IS 7 BP 5145 EP 5154 DI 10.1039/c6cp08352h PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM9ZW UT WOS:000395671100025 PM 28140409 ER PT J AU Deng, XY Sorescu, DC Lee, J AF Deng, Xingyi Sorescu, Dan C. Lee, Junseok TI Enhanced adsorption of CO2 at steps of ultrathin ZnO: the importance of Zn-O geometry and coordination SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID PHOTOELECTRON-SPECTROSCOPY XPS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ZINC-OXIDE; CARBON-DIOXIDE; METHANOL SYNTHESIS; SURFACE-CHEMISTRY; BILAYER ZNO; TIO2(110); FILMS AB The interaction between CO2 and ultrathin ZnO supported on Au(111) has been studied using temperature programmed desorption (TPD) and density functional theory (DFT) calculations. We find that CO2 binds weakly on the planar ZnO bilayer and trilayer surfaces, desorbing at T = 130 K. CO2 binds more strongly at the steps formed between ZnO bilayers and trilayers, desorbing at T = 285-320 K depending upon the CO2 exposure. The adsorption energies determined from DFT calculations for CO2 on the ZnO planar surfaces and at the steps are similar to 5.8 and 19.0 kcal mol(1), respectively, agreeing with the apparent activation energies of desorption (Ed) estimated based on the TPD peaks at the limit of low CO2 exposures (7.7 and 19.5 kcal mol (1), respectively). The DFT calculations further identify that the most stable adsorption configuration of CO2 at the steps of ultrathin ZnO is facilitated by the geometry and coordination of the Zn cations and O anions near the step region. Specifically, the enhanced adsorption takes place via bonding of both the C and O atoms of the CO2 molecule to the tri-fold coordinated O anions at the trilayer edge and to the neighboring Zn cations on the bilayer terrace, respectively, leading to CO2 bending and formation of a carbonate-like species. C1 [Deng, Xingyi; Sorescu, Dan C.; Lee, Junseok] NETL, US Dept Energy, PO Box 10940, Pittsburgh, PA 15236 USA. [Deng, Xingyi; Lee, Junseok] AECOM, PO Box 618, South Park, PA 15129 USA. RP Deng, XY (reprint author), NETL, US Dept Energy, PO Box 10940, Pittsburgh, PA 15236 USA. EM Xingyi.Deng@NETL.DOE.GOV FU National Energy Technology Laboratory's on-going research under the RES [DE-FE0004000]; agency of the United States Government FX This technical effort was performed in support of the National Energy Technology Laboratory's on-going research under the RES contract DE-FE0004000. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency there of, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 47 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PD FEB 21 PY 2017 VL 19 IS 7 BP 5296 EP 5303 DI 10.1039/c6cp08379j PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM9ZW UT WOS:000395671100040 PM 28154866 ER PT J AU Wang, ZT Wang, YG Mu, R Yoon, YH Dahal, A Schenter, GK Glezakou, VA Rousseau, R Lyubinetsky, I Dohnalek, Z AF Wang, Zhi-Tao Wang, Yang-Gang Mu, Rentao Yoon, Yeohoon Dahal, Arjun Schenter, Gregory K. Glezakou, Vassiliki-Alexandra Rousseau, Roger Lyubinetsky, Igor Dohnalek, Zdenek TI Probing equilibrium of molecular and deprotonated water on TiO2(110) SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE adsorbate dynamics; water; dissociative adsorption; titanium dioxide; kinetic barriers ID SURFACE SCIENCE; ENERGY; DYNAMICS; DISSOCIATION; PERSPECTIVE; ADSORPTION; OXIDATION AB Understanding adsorbed water and its dissociation to surface hydroxyls on oxide surfaces is key to unraveling many physical and chemical processes, yet the barrier for its deprotonation has never been measured. In this study, we present direct evidence for water dissociation equilibrium on rutile-TiO2(110) by combining supersonic molecular beam, scanning tunneling microscopy (STM), and ab initio molecular dynamics. We measure the deprotonation/ protonation barriers of 0.36 eV and find that molecularly bound water is preferred over the surface-bound hydroxyls by only 0.035 eV. We demonstrate that long-range electrostatic fields emanating from the oxide lead to steering and reorientation of the molecules approaching the surface, activating the O-H bonds and inducing deprotonation. The developed methodology for studying metastable reaction intermediates prepared with a high-energy clarify a wide range of important bond activation processes. C1 [Wang, Zhi-Tao; Dahal, Arjun] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Microscopy Grp, Richland, WA 99352 USA. [Wang, Zhi-Tao; Wang, Yang-Gang; Mu, Rentao; Yoon, Yeohoon; Dahal, Arjun; Schenter, Gregory K.; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Lyubinetsky, Igor; Dohnalek, Zdenek] Pacific Northwest Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. [Wang, Yang-Gang; Mu, Rentao; Yoon, Yeohoon; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Lyubinetsky, Igor; Dohnalek, Zdenek] Pacific Northwest Natl Lab, Div Phys Sci, Catalysis Grp, Phys & Computat Sci Directorate, Richland, WA 99352 USA. [Schenter, Gregory K.] Pacific Northwest Natl Lab, Div Phys Sci, Chem Phys Anal Grp, Phys Computat Sci Directorate, Richland, WA 99352 USA. [Lyubinetsky, Igor] Oregon State Univ, Sch Chem Biol & Environm Engn, Corvallis, OR 97331 USA. RP Rousseau, R; Lyubinetsky, I; Dohnalek, Z (reprint author), Pacific Northwest Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.; Rousseau, R; Lyubinetsky, I; Dohnalek, Z (reprint author), Pacific Northwest Natl Lab, Div Phys Sci, Catalysis Grp, Phys & Computat Sci Directorate, Richland, WA 99352 USA.; Lyubinetsky, I (reprint author), Oregon State Univ, Sch Chem Biol & Environm Engn, Corvallis, OR 97331 USA. EM roger.rousseau@pnnl.gov; igor.lyubinetsky@oregonstate.edu; zdenek.dohnalek@pnnl.gov RI Rousseau, Roger/C-3703-2014 FU US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences [KC0301050-47319]; DOE's Office of Biological and Environmental Research FX We thank Bruce D. Kay and Charles T. Campbell for fruitful discussions. This work was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences under Grant KC0301050-47319 and performed in Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for the DOE by Battelle. NR 40 TC 1 Z9 1 U1 7 U2 7 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD FEB 21 PY 2017 VL 114 IS 8 BP 1801 EP 1805 DI 10.1073/pnas.1613756114 PG 5 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM1TI UT WOS:000395099500047 PM 28167775 ER PT J AU Koizumi, Y Ohashi, H Nakajima, S Tanaka, Y Wakita, T Perelson, AS Iwami, S Watashi, K AF Koizumi, Yoshiki Ohashi, Hirofumi Nakajima, Syo Tanaka, Yasuhito Wakita, Takaji Perelson, Alan S. Iwami, Shingo Watashi, Koichi TI Quantifying antiviral activity optimizes drug combinations against hepatitis C virus infection SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE HCV; antiviral; mathematical model; replicon; instantaneous inhibitory potential ID TREATMENT-NAIVE PATIENTS; RESPONSE CURVE SLOPE; GENOTYPE 1 INFECTION; ANTIRETROVIRAL THERAPY; VIROLOGICAL RESPONSE; PLUS RIBAVIRIN; DACLATASVIR; HCV; ASUNAPREVIR; INHIBITORS AB With the introduction of direct-acting antivirals (DAAs), treatment against hepatitis C virus (HCV) has significantly improved. To manage and control this worldwide infectious disease better, the "best" multidrug treatment is demanded based on scientific evidence. However, there is no method available that systematically quantifies and compares the antiviral efficacy and drug-resistance profiles of drug combinations. Based on experimental anti-HCV profiles in a cell culture system, we quantified the instantaneous inhibitory potential (IIP), which is the logarithm of the reduction in viral replication events, for both single drugs and multiple-drug combinations. From the calculated IIP of 15 anti-HCV drugs from different classes [telaprevir, danoprevir, asunaprevir, simeprevir, sofosbuvir (SOF), VX-222, dasabuvir, nesbuvir, tegobuvir, daclatasvir, ledipasvir, IFN-alpha, IFN-lambda 1, cyclosporin A, and SCY-635], we found that the nucleoside polymerase inhibitor SOF had one of the largest potentials to inhibit viral replication events. We also compared intrinsic antiviral activities of a panel of drug combinations. Our quantification analysis clearly indicated an advantage of triple-DAA treatments over double-DAA treatments, with triple-DAA treatments showing enhanced antiviral activity and a significantly lower probability for drug resistance to emerge at clinically relevant drug concentrations. Our framework provides quantitative information to consider in designing multidrug strategies before costly clinical trials. C1 [Koizumi, Yoshiki] Kanazawa Univ, Coll Med Pharmaceut & Hlth Sci, Sch Med, Kanazawa, Ishikawa 9208640, Japan. [Ohashi, Hirofumi; Nakajima, Syo; Wakita, Takaji; Watashi, Koichi] Natl Inst Infect Dis, Dept Virol 2, Tokyo 1628640, Japan. [Ohashi, Hirofumi; Nakajima, Syo; Watashi, Koichi] Tokyo Univ Sci, Fac Sci & Technol, Dept Appl Biol Sci, Chiba 2788510, Japan. [Tanaka, Yasuhito] Nagoya City Univ, Grad Sch Med Sci, Dept Virol, Nagoya, Aichi 4678601, Japan. [Tanaka, Yasuhito] Nagoya City Univ, Grad Sch Med Sci, Liver Unit, Nagoya, Aichi 4678601, Japan. [Perelson, Alan S.] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Los Alamos, NM 87545 USA. [Iwami, Shingo] Kyushu Univ, Dept Biol, Math Biol Lab, Fac Sci, Fukuoka 8128581, Japan. [Iwami, Shingo] Japan Sci & Technol Agcy, Precursory Res Embryon Sci & Technol PRESTO, Saitama 3320012, Japan. [Iwami, Shingo; Watashi, Koichi] Japan Sci & Technol Agcy, CREST, Saitama 3320012, Japan. RP Watashi, K (reprint author), Natl Inst Infect Dis, Dept Virol 2, Tokyo 1628640, Japan.; Watashi, K (reprint author), Tokyo Univ Sci, Fac Sci & Technol, Dept Appl Biol Sci, Chiba 2788510, Japan.; Iwami, S (reprint author), Kyushu Univ, Dept Biol, Math Biol Lab, Fac Sci, Fukuoka 8128581, Japan.; Iwami, S (reprint author), Japan Sci & Technol Agcy, Precursory Res Embryon Sci & Technol PRESTO, Saitama 3320012, Japan.; Iwami, S; Watashi, K (reprint author), Japan Sci & Technol Agcy, CREST, Saitama 3320012, Japan. EM siwami@kyushu-u.org; kwatashi@nih.go.jp FU Ministry of Education, Culture, Sports, Science, and Technology, Japan; Research Program on Hepatitis from the Japan Agency for Medical Research and Development; NIH [R01-AI028433, R01-AI078881, R01-OD011095]; Japan Science and Technology Agency (JST) PRESTO program; JST Research Institute of Science and Technology for Society (RISTEX) program; Commissioned Research Program of the Ministry of Health, Labour and Welfare, Japan; Japan Society for the Promotion of Science (JSPS) KAKENHI [16H04845, 16K13777, 15KT0107, 26287025, 26460565]; Mitsui Life Social Welfare Foundation; Shin-Nihon of Advanced Medical Research; GlaxoSmithKline plc (GSK) Japan Research Grant; JST CREST program; Ministry of Health, Labor, and Welfare, Japan FX We thank Dr. Kunitada Shimotohno (National Center for Global Health and Medicine) for providing LucNeo#2 cells; Scynexis, Inc. for SCY; and Dr. Mohsan Saeed and Dr. Charles M. Rice (The Rockefeller University) for HCV Con1 replicon in SEC14L2-overexpressing cells. We also thank Dr. Senko Tsukuda (Department of Virology II, National Institute of Infectious Diseases) for editorial assistance. This work was supported, in part, by a Grant-in-Aid for Scientific Research on Innovative Areas from the Ministry of Education, Culture, Sports, Science, and Technology, Japan (to T.W. and K.W.); the Research Program on Hepatitis from the Japan Agency for Medical Research and Development (T.W. and K.W.); NIH Grants R01-AI028433, R01-AI078881, and R01-OD011095 (to A.S.P.); the Japan Science and Technology Agency (JST) PRESTO program (S.I.); the JST Research Institute of Science and Technology for Society (RISTEX) program (S.I.); the Commissioned Research Program of the Ministry of Health, Labour and Welfare, Japan (S.I.); Japan Society for the Promotion of Science (JSPS) KAKENHI [Grants-in-Aid for Scientific Research; 16H04845, 16K13777, 15KT0107, and 26287025 (to S.I.) and 26460565 (to K.W.)]; the Mitsui Life Social Welfare Foundation (S.I.); the Shin-Nihon of Advanced Medical Research (S.I.); GlaxoSmithKline plc (GSK) Japan Research Grant 2016 (to S.I.); the JST CREST program (S.I. and K.W.); and a Grant-in-Aid from the Ministry of Health, Labor, and Welfare, Japan (to K.W.). NR 37 TC 1 Z9 1 U1 3 U2 3 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD FEB 21 PY 2017 VL 114 IS 8 BP 1922 EP 1927 DI 10.1073/pnas.1610197114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM1TI UT WOS:000395099500068 PM 28174263 ER PT J AU Dale, JG Cox, SS Vance, ME Man, LC Hochella, MF AF Dale, James G. Cox, Steven S. Vance, Marina E. Man, Linsey C. Hochella, Michael F., Jr. TI Transformation of Cerium Oxide Nanoparticles from a Diesel Fuel Additive during Combustion in a Diesel Engine SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID NANOCALORIMETRIC MEASUREMENTS; SILVER NANOPARTICLES; PARTICLE EMISSIONS; OXIDATION; NANOMATERIALS; CATALYSTS; AEROSOLS; METALS; SOOT AB Nanoscale cerium oxide is used as a diesel fuel additive to reduce particulate matter emissions and increase fuel economy, but its fate in the environment has not been established. Cerium oxide released as a result of the combustion of diesel fuel containing the additive Envirox, which utilizes suspended nanoscale cerium oxide to reduce particulate matter emissions and increase fuel economy, was captured from the exhaust stream of a diesel engine and was characterized using a combination of bulk analytical techniques and high resolution transmission electron microscopy. The combustion process induced significant changes in the size and morphology of the particles; similar to 15 nm aggregates consisting of 5-7 nm faceted crystals in the fuel additive became 50-300 nm, near-spherical, single crystals in the exhaust. Electron diffraction identified the original cerium oxide particles as cerium(IV) oxide (CeO2, standard FCC structure) with no detectable quantities of Ce(III), whereas in the exhaust the ceria particles had additional electron diffraction reflections indicative of a CeO2 superstructure containing ordered oxygen vacancies. The surfactant coating present on the cerium oxide particles in the additive was lost during combustion, but in roughly 30% of the observed particles in the exhaust, a new surface coating formed, approximately 2-5 nm thick. The results of this study suggest that pristine, laboratory-produced, nanoscale cerium oxide is not a good substitute for the cerium oxide released from fuel-borne catalyst applications and that future toxicity experiments and modeling will require the use/consideration of more realistic materials. C1 [Dale, James G.; Hochella, Michael F., Jr.] Virginia Tech, Ctr NanoBioEarth, Dept Geosci, Blacksburg, VA 24061 USA. [Cox, Steven S.; Vance, Marina E.; Man, Linsey C.] Virginia Tech, Dept Civil & Environm Engn, Blacksburg, VA 24061 USA. [Hochella, Michael F., Jr.] Pacific Northwest Natl Lab, Geosci Grp, Energy & Environm Directorate, Richland, WA 99352 USA. RP Dale, JG (reprint author), Virginia Tech, Ctr NanoBioEarth, Dept Geosci, Blacksburg, VA 24061 USA. EM jgdale@vt.edu FU National Science Foundation (NSF); Environmental Protection Agency (EPA) under NSF, Center for the Environmental Implications of NanoTechnology (CEINT) [EF-0830093, DBI-1266252]; Institute for Critical Technology and Applied Science (ICTAS) through the ICTAS Graduate Student Fellowship Program; Nanoscale Characterization and Fabrication Laboratory (NCFL); Virginia Tech Center for Sustainable Nanotechnology (VTSuN); NSF [ECCS 1542100] FX This material is based upon work supported by the National Science Foundation (NSF) and the Environmental Protection Agency (EPA) under NSF Cooperative Agreement EF-0830093 and DBI-1266252, Center for the Environmental Implications of NanoTechnology (CEINT). Any opinions, findings, conclusions, or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the NSF or the EPA. This work has not been subjected to EPA review and no official endorsement should be inferred. This work was supported in part by the Institute for Critical Technology and Applied Science (ICTAS) through the ICTAS Graduate Student Fellowship Program, the Nanoscale Characterization and Fabrication Laboratory (NCFL), and the Virginia Tech Center for Sustainable Nanotechnology (VTSuN). This work used shared facilities at the Virginia Tech National Center for Earth and Environmental Nanotechnology Infrastructure (NanoEarth), a member of the National Nanotechnology Coordinated Infrastructure (NNCI), supported by NSF (ECCS 1542100). We also thank Energenics Europe Limited for providing the Envirox additive for these studies, Dr. Andrea Tiwari for her guidance and assistance in developing the sampling apparatus, and Drs. Chris Winkler and Mitsuhiro Murayama at ICTAS NCFL for their assistance with the TEM work. Finally, the authors would like to thank Dr. Sarah Mazza for her work on the abstract figure. NR 51 TC 0 Z9 0 U1 8 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD FEB 21 PY 2017 VL 51 IS 4 BP 1973 EP 1980 DI 10.1021/acs.est.6b03173 PG 8 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EL6ID UT WOS:000394724300009 PM 28112928 ER PT J AU Assaf, E Sheps, L Whalley, L Heard, D Tomas, A Schoemaecker, C Fittschen, C AF Assaf, Emmanuel Sheps, Leonid Whalley, Lisa Heard, Dwayne Tomas, Alexandre Schoemaecker, Coralie Fittschen, Christa TI The Reaction between CH3O2 and OH Radicals: Product Yields and Atmospheric Implications SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID CRIEGEE INTERMEDIATE CH2OO; GAS-PHASE REACTIONS; ABSORPTION-SPECTRUM; RATE-CONSTANT; HO2 RADICALS; CW-CRDS; PHOTOCHEMICAL DATA; TEMPERATURE-RANGE; PEROXY-RADICALS; CROSS-SECTIONS AB The reaction between CH3O2 and OH radicals has been shown to be fast and to play an appreciable role for the removal of CH3O2 radials in remote environments such as the marine boundary layer. Two different experimental techniques have been used here to determine the products of this reaction. The HO2 yield has been obtained from simultaneous time-resolved measurements of the absolute concentration of CH3O2, OH, and HO2 radicals by cw-CRDS. The possible formation of a Criegee intermediate has been measured by broadband cavity enhanced UV absorption. A yield of pi(HO2) = (0.8 +/- 0.2) and an upper limit for phi(Criegee) = 0.05 has been determined for this reaction, suggesting a minor yield of methanol or stabilized trioxide as a product. The impact of this reaction on the composition of the remote marine boundary layer has been determined by implementing these findings into a box model utilizing the Master Chemical Mechanism v3.2, and constraining the model for conditions found at the Cape Verde Atmospheric Observatory in the remote tropical Atlantic Ocean. Inclusion of the CH3O2+OH reaction into the model results in up to 30% decrease in the CH3O2 radical concentration while the HO2 concentration increased by up to 20%. Production and destruction of O-3 are also influenced by these changes, and the model indicates that taking into account the reaction between CH3O2 and OH leads to a 6% decrease of O-3. C1 [Assaf, Emmanuel; Schoemaecker, Coralie; Fittschen, Christa] Univ Lille, CNRS, UMR 8522, PC2A,Physicochim Proc Combust & Atmosphere, F-59000 Lille, France. [Sheps, Leonid] Sandia Natl Labs, Combust Res Facil, 7011 East Ave, Livermore, CA 94551 USA. [Whalley, Lisa; Heard, Dwayne] Univ Leeds, Sch Chem, Woodhouse Lane, Leeds LS2 9JT, W Yorkshire, England. [Whalley, Lisa; Heard, Dwayne] Univ Leeds, Natl Ctr Atmospher Chem, Woodhouse Lane, Leeds LS2 9JT, W Yorkshire, England. [Tomas, Alexandre] Univ Lille, IMT Lille Douai, SAGE, Dept Sci Atmosphere & Genie Environm, F-59000 Lille, France. RP Fittschen, C (reprint author), Univ Lille, CNRS, UMR 8522, PC2A,Physicochim Proc Combust & Atmosphere, F-59000 Lille, France. EM christa.fittschen@univ-lille1.fr RI Fittschen, Christa/G-6410-2010; OI Fittschen, Christa/0000-0003-0932-432X; Assaf, Emmanuel/0000-0002-1549-5988 FU French ANR agency [ANR-11-LabEx-0005-01 CaPPA]; National Nuclear Security Administration [DE-AC04-94-AL85000]; Natural Environment Research Council FX This project was supported by the French ANR agency under contract No. ANR-11-LabEx-0005-01 CaPPA (Chemical and Physical Properties of the Atmosphere). Development of the time-resolved broadband cavity-enhanced UV spectrometer was supported by the Laboratory-Directed Research and Development (LDRD) program at Sandia National Laboratories. Sandia is a multimission laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. D.E.H. and L.K.W. are grateful to the Natural Environment Research Council for funding. NR 42 TC 0 Z9 0 U1 9 U2 9 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD FEB 21 PY 2017 VL 51 IS 4 BP 2170 EP 2177 DI 10.1021/acs.est.6b06265 PG 8 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EL6ID UT WOS:000394724300031 PM 28121426 ER PT J AU Cherukumilli, K Delaire, C Amrose, S Gadgil, AJ AF Cherukumilli, Katya Delaire, Caroline Amrose, Susan Gadgil, Ashok J. TI Factors Governing the Performance of Bauxite for Fluoride Remediation of Groundwater SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID AQUEOUS-SOLUTION; DRINKING-WATER; RAW BAUXITE; ALUMINUM; DEFLUORIDATION; ADSORPTION; REMOVAL AB Globally, 200 million people drink groundwater contaminated with fluoride concentrations exceeding, the World Health Organization's recommended level (WHO-MCL = 1.5 mg F-/L). This study investigates the use of minimally processed (dried/milled) bauxite ore as an inexpensive adsorbent for remediating fluoride-contaminated groundwater in resource-constrained areas. Adsorption experiments in synthetic groundwater using bauxites from Guinea, Ghana, U.S and India as single-use batch dispersive media demonstrated that doses of similar to 10-23 g/L could effectively remediate 10 mg F-/L. To elucidate factors governing fluoride removal, bauxites were characterized using X-ray fluorescence, X-ray diffraction, gas-sorption analysis, and adsorption isotherms/envelopes. All ores contained gibbsite, had comparable surface areas (similar to 14-17 m(2)/g), had similar intrinsic affinities and capacities for fluoride, and did not leach harmful ions into product water. Fluoride uptake on bauxite-primarily through ion-exchange-was strongly pH-dependent, with highest removal occurring at pH 5.0-6.0. Dissolution of CaCO3, present in trace amounts in India bauxite, significantly hindered fluoride removal by increasing solution pH. We also showed that fluoride remediation with the best-performing Guinea bauxite was similar to 23-33 times less expensive than with activated alumina. Overall, our results suggest that bauxite could be an affordable fluoride-remediation adsorbent with the potential to improve access to drinking water for millions living in developing countries. C1 [Cherukumilli, Katya; Delaire, Caroline; Amrose, Susan; Gadgil, Ashok J.] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. [Gadgil, Ashok J.] Lawrence Berkeley Natl Lab, Energy Technol Area, Berkeley, CA 94720 USA. RP Cherukumilli, K (reprint author), Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. EM katyacherukumilli@gmail.com FU Andrew and Virginia Rudd Foundation Endowed Chair in Safe Water and Sanitation; Big Ideas@Berkeley Award; Development Impact Lab (USAID Cooperative Agreement) part of the USAID Higher Education Solutions Network [AID-OAA-A-13-00002]; Maharaj Kaul Memorial Fund; NSF Graduate Research Fellowship; Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Andrew and Virginia Rudd Foundation Endowed Chair in Safe Water and Sanitation to A.J.G. and the Big Ideas@Berkeley Award to K.C., both administered by the Blum Center for Developing Economies; an Explore Travel Grant from the Development Impact Lab (USAID Cooperative Agreement AID-OAA-A-13-00002), part of the USAID Higher Education Solutions Network; the Maharaj Kaul Memorial Fund Grant for Travel; and an NSF Graduate Research Fellowship to K.C. Work at the Molecular Foundry was supported by the Office of Basic Energy Sciences of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. We are grateful to Durga and Gandhi Cherukumilli, Shannon Parks, Laura Craig, and Bill Price of Bledsoe Mining Company for help with collection of bauxite samples from India, Guinea, Ghana, and the U.S. We are also grateful for the valuable assistance given by David Sedlak, Laura Lammers, Subiksh Chandrashekar, Yash Mehta, Chinmayee Subban, Rachel Scholes, Will Tarpeh, and Jessica Ray. NR 37 TC 0 Z9 0 U1 14 U2 14 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD FEB 21 PY 2017 VL 51 IS 4 BP 2321 EP 2328 DI 10.1021/acs.est.6b04601 PG 8 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EL6ID UT WOS:000394724300048 PM 28106988 ER PT J AU Mao, XW Oremland, RS Liu, T Gushgari, S Landers, AA Baesman, SM Alvarez-Cohen, L AF Mao, Xinwei Oremland, Ronald S. Liu, Tong Gushgari, Sara Landers, Abigail A. Baesman, Shaun M. Alvarez-Cohen, Lisa TI Acetylene Fuels TCE Reductive Dechlorination by Defined Dehalococcoides/Pelobacter Consortia SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID ETHENOGENES STRAIN 195; VINYL-CHLORIDE; PELOBACTER-ACETYLENICUS; GENE-EXPRESSION; DEHALOGENASE GENE; FERMENTATION; INHIBITION; GROWTH; TRICHLOROETHENE; TETRACHLOROETHYLENE AB Acetylene (C2H2) can be generated in contaminated groundwater sites as a consequence of chemical degradation of trichloroethene (TCE) by in situ minerals, and C2H2 is known to inhibit bacterial dechlorination. In this study, we show that while high C2H2 (1.3 mM) concentrations reversibly inhibit reductive dechlorination of TCE by Dehalococcoides mccartyi isolates as well as enrichment cultures containing D. mccartyi sp., low C2H2 (0.4 mM) concentrations do not inhibit growth or metabolism of D. mccartyi. Cocultures of Pelobacter SFB93, a C2H2-fermenting bacterium, with D. mccartyi strain 195 or with D. mccartyi strain BAV1 were actively sustained by providing acetylene as the electron donor and carbon source while TCE or cis-DCE served as the electron acceptor. Inhibition by acetylene of reductive dechlorination and methanogenesis in the enrichment culture ANAS was observed, and the inhibition was removed by adding Pelobacter SFB93 into the consortium. Transcriptomic analysis of D. mccartyi strain 195 showed genes encoding for reductive dehalogenases (e.g., tceA) were not affected during the C2H2-inhibition, while genes encoding for ATP synthase, biosynthesis, and Hym hydrogenase were down regulated during C2H2 inhibition, consistent with the physiological observation of lower cell yields and reduced dechlorination rates in strain 195. These results will help facilitate the optimization of TCE-bioremediation at contaminated sites containing both TCE and C2H2. C1 [Mao, Xinwei; Liu, Tong; Gushgari, Sara; Landers, Abigail A.; Alvarez-Cohen, Lisa] Univ Calif Berkeley, Coll Engn, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. [Oremland, Ronald S.; Baesman, Shaun M.] US Geol Survey, 345 Middlefield Rd, Menlo Pk, CA 94025 USA. [Alvarez-Cohen, Lisa] Lawrence Berkeley Natl Lab, Earth & Environm Sci Div, Berkeley, CA 94720 USA. RP Alvarez-Cohen, L (reprint author), Univ Calif Berkeley, Coll Engn, Dept Civil & Environm Engn, Berkeley, CA 94720 USA.; Alvarez-Cohen, L (reprint author), Lawrence Berkeley Natl Lab, Earth & Environm Sci Div, Berkeley, CA 94720 USA. EM alvarez@ce.berkeley.edu FU NIEHS [P42-ES04705-14]; NSF [CBET-1336709]; USGS National Research Program of the Water Mission Area; USGS Toxic Substances Hydrology Program; NASA's Exobiology Program [13EXO13-0001] FX This work was funded by grants from NIEHS (P42-ES04705-14), NSF (CBET-1336709), and by support to R.S.O. and S.B. from the USGS National Research Program of the Water Mission Area, the USGS Toxic Substances Hydrology Program, and by grant 13EXO13-0001 from NASA's Exobiology Program. We thank C. Tiedeman and D. Akob for their constructive comments on an earlier draft of this manuscript. Disclaimer: Mention of brand-name products does not constitute an endorsement by the USGS. NR 44 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD FEB 21 PY 2017 VL 51 IS 4 BP 2366 EP 2372 DI 10.1021/acs.est.6b05770 PG 7 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EL6ID UT WOS:000394724300053 PM 28075122 ER PT J AU Brown, AM Sundararaman, R Narang, P Schwartzberg, AM Goddard, WA Atwater, HA AF Brown, Ana M. Sundararaman, Ravishankar Narang, Prineha Schwartzberg, Adam M. Goddard, William A., III Atwater, Harry A. TI Experimental and Ab Initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles SO PHYSICAL REVIEW LETTERS LA English DT Article ID METAL NANOPARTICLES; ELECTRON DYNAMICS; ENERGY RELAXATION; HOT-ELECTRONS; GOLD-FILMS; NANOSTRUCTURES; TRANSFORMATIONS; GENERATION; EXCITATION; LATTICE AB Ultrafast pump-probe measurements of plasmonic nanostructures probe the nonequilibrium behavior of excited carriers, which involves several competing effects obscured in typical empirical analyses. Here we present pump-probe measurements of plasmonic nanoparticles along with a complete theoretical description based on first-principles calculations of carrier dynamics and optical response, free of any fitting parameters. We account for detailed electronic-structure effects in the density of states, excited carrier distributions, electron-phonon coupling, and dielectric functions that allow us to avoid effective electron temperature approximations. Using this calculation method, we obtain excellent quantitative agreement with spectral and temporal features in transient-absorption measurements. In both our experiments and calculations, we identify the two major contributions of the initial response with distinct signatures: short-lived highly nonthermal excited carriers and longer-lived thermalizing carriers. C1 [Brown, Ana M.; Narang, Prineha; Atwater, Harry A.] CALTECH, Thomas J Watson Labs Appl Phys, 1200 East Calif Blvd, Pasadena, CA 91125 USA. [Sundararaman, Ravishankar; Narang, Prineha; Goddard, William A., III; Atwater, Harry A.] CALTECH, Joint Ctr Artificial Photosynth, 1200 East Calif Blvd, Pasadena, CA 91125 USA. [Sundararaman, Ravishankar] Rensselaer Polytech Inst, Dept Mat Sci & Engn, 110 8th St, Troy, NY 12180 USA. [Narang, Prineha] NG NEXT, 1 Space Pk Dr, Redondo Beach, CA 90278 USA. [Schwartzberg, Adam M.] Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Goddard, William A., III] CALTECH, Mat & Proc Simulat Ctr, 1200 East Calif Blvd, Pasadena, CA 91125 USA. RP Narang, P (reprint author), CALTECH, Thomas J Watson Labs Appl Phys, 1200 East Calif Blvd, Pasadena, CA 91125 USA.; Sundararaman, R; Narang, P (reprint author), CALTECH, Joint Ctr Artificial Photosynth, 1200 East Calif Blvd, Pasadena, CA 91125 USA.; Sundararaman, R (reprint author), Rensselaer Polytech Inst, Dept Mat Sci & Engn, 110 8th St, Troy, NY 12180 USA.; Narang, P (reprint author), NG NEXT, 1 Space Pk Dr, Redondo Beach, CA 90278 USA. EM sundar@rpi.edu; prineha@caltech.edu FU Office of Science of the U.S. Department of Energy [DE-SC0004993, DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; NG NEXT at Northrop Grumman Corporation; National Science Foundation Graduate Research Fellowship; Resnick Sustainability Institute; Link Foundation Energy Fellowship; DOE "Light-Material Interactions in Energy Conversion" Energy Frontier Research Center [DE-SC0001293] FX This material is based upon work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The authors acknowledge support from NG NEXT at Northrop Grumman Corporation. Calculations in this work used the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. P.N. is supported by a National Science Foundation Graduate Research Fellowship and by the Resnick Sustainability Institute. A.M.B. is supported by a National Science Foundation Graduate Research Fellowship, a Link Foundation Energy Fellowship, and the DOE "Light-Material Interactions in Energy Conversion" Energy Frontier Research Center (DE-SC0001293). NR 50 TC 0 Z9 0 U1 9 U2 9 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 21 PY 2017 VL 118 IS 8 AR 087401 DI 10.1103/PhysRevLett.118.087401 PG 6 WC Physics, Multidisciplinary SC Physics GA EL5NH UT WOS:000394667300021 PM 28282210 ER PT J AU Hare, JD Suttle, L Lebedev, SV Loureiro, NF Ciardi, A Burdiak, GC Chittenden, JP Clayson, T Garcia, C Niasse, N Robinson, T Smith, RA Stuart, N Suzuki-Vidal, F Swadling, GF Ma, J Wu, J Yang, Q AF Hare, J. D. Suttle, L. Lebedev, S. V. Loureiro, N. F. Ciardi, A. Burdiak, G. C. Chittenden, J. P. Clayson, T. Garcia, C. Niasse, N. Robinson, T. Smith, R. A. Stuart, N. Suzuki-Vidal, F. Swadling, G. F. Ma, J. Wu, J. Yang, Q. TI Anomalous Heating and Plasmoid Formation in a Driven Magnetic Reconnection Experiment SO PHYSICAL REVIEW LETTERS LA English DT Article ID Z-PINCH EXPERIMENTS; ARRAY Z-PINCHES; LABORATORY PLASMAS; FIELD AB We present a detailed study of magnetic reconnection in a quasi-two-dimensional pulsed-power driven laboratory experiment. Oppositely directed magnetic fields (B = 3 T), advected by supersonic, sub-Alfvenic carbon plasma flows (V-in = 50 km/s), are brought together and mutually annihilate inside a thin current layer (delta = 0.6 mm). Temporally and spatially resolved optical diagnostics, including interferometry, Faraday rotation imaging, and Thomson scattering, allow us to determine the structure and dynamics of this layer, the nature of the inflows and outflows, and the detailed energy partition during the reconnection process. We measure high electron and ion temperatures (T-e = 100 eV, T-i = 600 eV), far in excess of what can be attributed to classical (Spitzer) resistive and viscous dissipation. We observe the repeated formation and ejection of plasmoids, consistent with the predictions from semicollisional plasmoid theory. C1 [Hare, J. D.; Suttle, L.; Lebedev, S. V.; Burdiak, G. C.; Chittenden, J. P.; Clayson, T.; Garcia, C.; Niasse, N.; Robinson, T.; Smith, R. A.; Stuart, N.; Suzuki-Vidal, F.; Swadling, G. F.] Imperial Coll, Blackett Lab, London SW7 2AZ, England. [Loureiro, N. F.] MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Ciardi, A.] PSL Res Univ, UPMC Univ Paris 06, Sorbonne Univ, Observ Paris,CNRS,UMR 8112,LERMA, F-75005 Paris, France. [Ma, J.] Northwest Inst Nucl Technol, Xian 710024, Peoples R China. [Wu, J.] Xi An Jiao Tong Univ, Xian 710049, Peoples R China. [Yang, Q.] China Acad Engn Phys, Inst Fluid Phys, Mianyang 621900, Peoples R China. [Swadling, G. F.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Hare, JD (reprint author), Imperial Coll, Blackett Lab, London SW7 2AZ, England. EM jdhare@imperial.ac.uk; s.lebedev@imperial.ac.uk RI Swadling, George/S-5980-2016 OI Swadling, George/0000-0001-8370-8837 FU Engineering and Physical Sciences Research Council (EPSRC) [EP/N013379/1]; U.S. Department of Energy (DOE) [DE-F03-02NA00057, DE-SC0001063]; LABEX Plas@Par; French state funds [ANR-11-IDEX0004-02] FX This work was supported in part by the Engineering and Physical Sciences Research Council (EPSRC) Grant No. EP/N013379/1, by the U.S. Department of Energy (DOE) Awards No. DE-F03-02NA00057 and No. DE-SC0001063, and by the LABEX Plas@Par with French state funds managed by the ANR within the Investissements d'Avenir programme under reference ANR-11-IDEX0004-02. NR 33 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 21 PY 2017 VL 118 IS 8 AR 085001 DI 10.1103/PhysRevLett.118.085001 PG 6 WC Physics, Multidisciplinary SC Physics GA EL5NH UT WOS:000394667300011 PM 28282176 ER PT J AU Lau, HK Pooser, R Siopsis, G Weedbrook, C AF Lau, Hoi-Kwan Pooser, Raphael Siopsis, George Weedbrook, Christian TI Quantum Machine Learning over Infinite Dimensions SO PHYSICAL REVIEW LETTERS LA English DT Article ID CONTINUOUS-VARIABLES; INFORMATION; ALGORITHMS; DISCRETE; COMPUTER; STATE AB Machine learning is a fascinating and exciting field within computer science. Recently, this excitement has been transferred to the quantum information realm. Currently, all proposals for the quantum version of machine learning utilize the finite-dimensional substrate of discrete variables. Here we generalize quantum machine learning to the more complex, but still remarkably practical, infinite-dimensional systems. We present the critical subroutines of quantum machine learning algorithms for an all-photonic continuous-variable quantum computer that can lead to exponential speedups in situations where classical algorithms scale polynomially. Finally, we also map out an experimental implementation which can be used as a blueprint for future photonic demonstrations. C1 [Lau, Hoi-Kwan] Univ Ulm, Inst Theoret Phys, Albert Einstein Allee 11, D-89069 Ulm, Germany. [Pooser, Raphael] Oak Ridge Natl Lab, Quantum Informat Sci Grp, Oak Ridge, TN 37831 USA. [Pooser, Raphael; Siopsis, George] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Weedbrook, Christian] Xanadu, 10 Dundas St East, Toronto, ON M5B 2G9, Canada. RP Siopsis, G (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. EM siopsis@tennessee.edu FU Croucher Foundation; U.S. Department of Energy [DE-AC05-00OR22725] FX We thank Patrick Rebentrost and Kevin Marshall for helpful discussions. H.-K. L. acknowledges support from the Croucher Foundation. R. P. performed portions of this work at Oak Ridge National Laboratory, operated by UT-Battelle for the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. NR 64 TC 0 Z9 0 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 21 PY 2017 VL 118 IS 8 AR 080501 DI 10.1103/PhysRevLett.118.080501 PG 6 WC Physics, Multidisciplinary SC Physics GA EL5NH UT WOS:000394667300001 ER PT J AU Liu, YH Hesse, M Guo, F Daughton, W Li, H Cassak, PA Shay, MA AF Liu, Yi-Hsin Hesse, M. Guo, F. Daughton, W. Li, H. Cassak, P. A. Shay, M. A. TI Why does Steady-State Magnetic Reconnection have a Maximum Local Rate of Order 0.1? SO PHYSICAL REVIEW LETTERS LA English DT Article ID CURRENT SHEETS; SOLAR-FLARE; COLLISIONLESS; PLASMA; FIELDS AB Simulations suggest collisionless steady-state magnetic reconnection of Harris-type current sheets proceeds with a rate of order 0.1, independent of dissipation mechanism. We argue this long-standing puzzle is a result of constraints at the magnetohydrodynamic (MHD) scale. We predict the reconnection rate as a function of the opening angle made by the upstream magnetic fields, finding a maximum reconnection rate close to 0.2. The predictions compare favorably to particle-in-cell simulations of relativistic electron-positron and nonrelativistic electron-proton reconnection. The fact that simulated reconnection rates are close to the predicted maximum suggests reconnection proceeds near the most efficient state allowed at the MHD scale. The rate near the maximum is relatively insensitive to the opening angle, potentially explaining why reconnection has a similar fast rate in differing models. C1 [Liu, Yi-Hsin; Hesse, M.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Guo, F.; Daughton, W.; Li, H.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Cassak, P. A.] West Virginia Univ, Morgantown, WV 26506 USA. [Shay, M. A.] Univ Delaware, Newark, DE 19716 USA. RP Liu, YH (reprint author), NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. FU NASA's MMS mission; NASA [NNH16AC601, NNX16AG75G, NNX16AG76G]; DOE through the LDRD program at LANL; DOE/OFES; CMSO; NSF [AGS-0953463, AGS-1460037, AGS-1219382] FX Y.-H. L. thanks M. Swisdak and J. C. Dorelli for helpful discussions, and P. Wu and I. Honkonen for sharing their simulation data. Y.-H. L. is supported by NASA Grant No. NNX16AG75G. M. H. acknowledges support by NASA's MMS mission. F. G. is supported by NASA Grant No. NNH16AC601. H. L. is supported by the DOE through the LDRD program at LANL and DOE/OFES support to LANL in collaboration with CMSO. P. A. C. acknowledges support from NSF Grants No. AGS-0953463 and No. AGS-1460037 and NASA Grants No. NNX16AF75G and No. NNX16AG76G. M. S. is supported by NSF Grant No. AGS-1219382. Simulations were performed with LANL institutional computing, NASA Advanced Supercomputing and NERSC Advanced Supercomputing. NR 63 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 21 PY 2017 VL 118 IS 8 AR 085101 DI 10.1103/PhysRevLett.118.085101 PG 6 WC Physics, Multidisciplinary SC Physics GA EL5NH UT WOS:000394667300012 ER PT J AU Meinel, S AF Meinel, Stefan TI Lambda(c) -> Lambda l(+)nu(l) Form Factors and Decay Rates from Lattice QCD with Physical Quark Masses SO PHYSICAL REVIEW LETTERS LA English DT Article ID SEMILEPTONIC DECAYS; CHARMED BARYONS; HEAVY; MODEL; PREDICTIONS AB The first lattice QCD calculation of the form factors governing Lambda(c) -> Lambda l(+)nu(l) decays is reported. The calculation was performed with two different lattice spacings and includes one ensemble with a pion mass of 139(2) MeV. The resulting predictions for the Lambda(c) -> Lambda e(+)nu(e) and Lambda(c) -> Lambda mu(+)nu(mu) decay rates divided by vertical bar V-cs vertical bar(2) are 0.2007(71)(74) and 0.1945(69)(72) p(s-1), respectively, where the two uncertainties are statistical and systematic. Taking the Cabibbo-Kobayashi-Maskawa (CKM) matrix element vertical bar V-cs vertical bar from a global fit and the Lambda(c) lifetime from experiments, this translates to branching fractions of B(Lambda(c) -> Lambda e(e)(+nu)) = 0.0380(19)(LQCD)(11)(tau Lambda c) and B(Lambda(c) -> Lambda mu(+)nu(mu)) 0.0369(19)(LQCD)(11)(tau Lambda c). These results are consistent with, and two times more precise than, the measurements performed recently by the BESIII Collaboration. Using instead the measured branching fractions together with the lattice calculation to determine the CKM matrix element gives vertical bar V-cs vertical bar = 0.949(24)(LQCD)(14)(tau)Lambda c (49)(B). C1 [Meinel, Stefan] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA. [Meinel, Stefan] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. RP Meinel, S (reprint author), Univ Arizona, Dept Phys, Tucson, AZ 85721 USA.; Meinel, S (reprint author), Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. FU National Science Foundation [PHY-1520996, ACI-1053575]; RHIC Physics Fellow Program of the RIKEN BNL Research Center; National Energy Research Scientific Computing Center; U.S. Department of Energy [DE-AC02-05CH11231] FX I thank Christoph Lehner for computing the perturbative renormalization and improvement coefficients, and Sergey Syritsyn for help with the generation of the domain-wall propagators on the physical-pion-mass ensemble. I am grateful to the RBC and UKQCD Collaborations for making their gauge field ensembles available. This work was supported by National Science Foundation Grant No. PHY-1520996 and by the RHIC Physics Fellow Program of the RIKEN BNL Research Center. High-performance computing resources were provided by the Extreme Science and Engineering Discovery Environment (XSEDE), supported by National Science Foundation Grant No. ACI-1053575, as well as the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The Chroma [44] and QLUA [45] software systems were used in this work. NR 43 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 21 PY 2017 VL 118 IS 8 AR 082001 DI 10.1103/PhysRevLett.118.082001 PG 6 WC Physics, Multidisciplinary SC Physics GA EL5NH UT WOS:000394667300005 PM 28282163 ER PT J AU Deng, ZD Martinez, JJ Li, H Harnish, RA Woodley, CM Hughes, JA Li, X Fu, T Lu, J McMichael, GA Weiland, MA Eppard, MB Skalski, JR Townsend, RL AF Deng, Z. D. Martinez, J. J. Li, H. Harnish, R. A. Woodley, C. M. Hughes, J. A. Li, X. Fu, T. Lu, J. McMichael, G. A. Weiland, M. A. Eppard, M. B. Skalski, J. R. Townsend, R. L. TI y Comparing the survival rate of juvenile Chinook salmon migrating through hydropower systems using injectable and surgical acoustic transmitters SO SCIENTIFIC REPORTS LA English DT Article ID SWIMMING PERFORMANCE; TELEMETRY SYSTEM; BUOYANCY COMPENSATION; DUMMY TRANSMITTERS; COLUMBIA RIVER; IMPLANTATION; FISH; TEMPERATURE; MORTALITY; GROWTH AB Acoustic telemetry is one of the primary technologies for studying the behavior and survival of fishes throughout the world. The size and performance of the transmitter are key limiting factors. The newly developed injectable transmitter is the first acoustic transmitter that can be implanted via injection instead of surgery. A two-part field study was conducted to evaluate the performance of the injectable transmitter and its effect on the survival of implanted fish. The injectable transmitter performed well and similarly to the proceeding generation of commercially-available JSATS transmitters tested concurrently. Snake River subyearling Chinook salmon smolts implanted with the injectable transmitter had a higher survival probability from release to each of eleven downstream detection arrays, because reach-specific survival estimates were significantly higher for the injectable group in three of the eleven reaches examined. Overall, the injectable group had a 0.263 (SE = 0.017) survival probability over the entire 500 km study area compared to 0.199 (0.012) for the surgically implanted group. The reduction in size and ability to implant the new transmitter via injection has reduced the tag or tagging effect bias associated with studying small fishes. The information gathered with this new technology is helping to evaluate the impacts of dams on fishes. C1 [Deng, Z. D.; Martinez, J. J.; Li, H.; Harnish, R. A.; Woodley, C. M.; Hughes, J. A.; Li, X.; Fu, T.; Lu, J.; McMichael, G. A.; Weiland, M. A.] Pacific Northwest Natl Lab, POB 999, Richland, WA 99332 USA. [Eppard, M. B.] US Army, Corps Engineers, 333 SW First Ave, Portland, OR 97204 USA. [Skalski, J. R.; Townsend, R. L.] Univ Washington, Sch Aquat & Fishery Sci, 1325 Fourth Ave,Suite 1820, Seattle, WA 98101 USA. [Woodley, C. M.] US Army, Engineer Res & Dev Ctr, 3909 Halls Ferry Rd, Vicksburg, MS 39810 USA. [McMichael, G. A.] Mainstem Fish Res, 65 Pk St, Richland, WA 99354 USA. RP Deng, ZD (reprint author), Pacific Northwest Natl Lab, POB 999, Richland, WA 99332 USA. EM zhiqun.deng@pnnl.gov RI Deng, Daniel/A-9536-2011 OI Deng, Daniel/0000-0002-8300-8766 FU U.S. Army Corps of Engineers (USACE) Portland District; USACE Walla Walla District FX This study was funded by U.S. Army Corps of Engineers (USACE) Portland District and the Performance Standard Evaluations study was funded by the USACE Walla Walla District. We greatly appreciate the assistance of USACE staff members Derek Fryer, Eric Hockersmith, Mike Langeslay, Steve Juhnke, Marvin Shutters, Brad Trumbo, and Tim Wik. We also are grateful to many staff of Pacific Northwest National Laboratory, Pacific States Marine Fisheries Commission, and the University of Washington for their technical help and field support. NR 49 TC 0 Z9 0 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 21 PY 2017 VL 7 BP 1 EP 8 AR 42999 DI 10.1038/srep42999 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL6OI UT WOS:000394741500001 PM 28220850 ER PT J AU Hammons, JA Ilaysky, J AF Hammons, Joshua A. Ilaysky, Jan TI Surface Pb Nanoparticle Aggregation, Coalescence and Differential Capacitance in a Deep Eutectic Solvent Using a Simultaneous Sample-Rotated Small Angle X-ray Scattering and Electrochemical Methods Approach SO ELECTROCHIMICA ACTA LA English DT Article DE nanoparticle; synthesis; electrodeposition; deep eutectic solvent; stability; X-ray scattering; SAXS; USAXS; impedance; electrostatic; capacitance; differential capacitance; aggregation; coalescence; Pb nanoparticles ID SHAPE-CONTROLLED SYNTHESIS; METAL NANOCRYSTAL ENSEMBLES; DOUBLE-LAYER CAPACITORS; ELECTRODE SURFACES; GLASSY-CARBON; IONIC LIQUID; IN-SITU; NANOSTRUCTURES; GROWTH; SUPERCAPACITORS AB Nanoparticle electrodeposition is a simple and scalable approach to synthesizing supported nano particles. Used with a deep eutectic solvent (DES), surface nanoparticles can be assembled and exhibit unique surface charge separation when the DES is adsorbed on the nandparticle surface. Key to understanding and controlling the assembly and the capacitance is a thorough understanding of surface particle mobility and charge screening, which requires an in-situ approach. In this study, Pb particle formation, size, shape and capacitance are resolved in a 1:2 Cl- urea deep eutectic solvent whilst sweeping the cell potential in the range: 0.2V to -1.2V (vs. Ag/AgCl). These system parameters were resolved using a complementary suite of sample-rotated small angle X-ray scattering (SR-SAXS) and electrochemical impedance spectroscopy (EIS), which are presented and discussed in detail. This approach is able to show that both particle and ion transport are impeded in the DES, as aggregation occurs over the course of 6 minutes, and dissolved Pb ions accumulate and remain near the surface after a nucleation pulse is applied. The DES-Pb interactions strongly depend on the cell potential as evidenced by the specific differential capacitance of the Pb deposit, which has a maximum value of 2.5 +/- 0.5 Fg(-1) at -1.0 V vs. Ag/AgCl. Altogether, the SR-SAXS-EIS approach is able to characterize the unique nanoparticle capacitance, mobility and ion mobility in a DES and can be used to study a wide range of nanoparticle deposition systems in-situ. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Hammons, Joshua A.; Ilaysky, Jan] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. [Hammons, Joshua A.] Lawrence Livermore Natl Lab, Livermore, CA 90455 USA. RP Hammons, JA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 90455 USA. EM hammons3@llnl.gov FU DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. This study was also partially funded by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. The authors would like to thank Dr. Andrew Allen for his very helpful comments and suggestions. NR 52 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD FEB 20 PY 2017 VL 228 BP 462 EP 473 DI 10.1016/j.electacta.2017.01.072 PG 12 WC Electrochemistry SC Electrochemistry GA EM3JS UT WOS:000395211600054 ER PT J AU Gering, KL AF Gering, Kevin L. TI Novel Method for Evaluation and Prediction of Capacity Loss Metrics in Li-Ion Electrochemical Cells SO ELECTROCHIMICA ACTA LA English DT Article DE Capacity loss; lithium-ion cell; mechanistic analysis; reversible and irreversible losses; battery diagnostics and prognostics ID CYCLE-LIFE; AGING MECHANISMS; FADING MECHANISM; CALENDAR LIFE; BATCH REACTOR; POUCH CELLS; HIGH-POWER; LITHIUM; BATTERIES; MODEL AB Practical methods and metrics are needed to assist battery development and end-user communities in the area of battery aging, in particular, understanding capacity loss in Li-ion cells. Tools are sought that offer both diagnostic and prognostic benefits, while minimizing the need for prolonged testing or undue commitment of tangible resources. Based on a chemical engineering batch reactor approach to cell aging, this work is a move in the direction to meet such needs. Capacity loss is interpreted by a combination of sigmoidal rate expressions, having physically-meaningful parameters, which cover chief mechanisms that affect loss of available lithium and loss of active host material. A lithium source term is also accommodated by the modeling approach. Development is shown to identify reversible and irreversible capacity loss contributions, as well as calculate molar-based terms for lithium and active sites, and how these change over time due to cell aging. The method is demonstrated on NCA/graphite cell chemistries, where conditions of cycle-life, calendar-life, and temperature are considered. The resultant capability adds value toward deepening our understanding of aging contributions that impact capacity, and provides a foundation for improving Li-ion cell design and management through diagnostic and predictive elements. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Gering, Kevin L.] Idaho Natl Lab, POB 1625,MS 3732, Idaho Falls, ID 83415 USA. RP Gering, KL (reprint author), Idaho Natl Lab, POB 1625,MS 3732, Idaho Falls, ID 83415 USA. EM kevin.gering@inl.gov FU U.S. DOE Vehicle Technologies Program Office FX This work was performed through support from the U.S. DOE Vehicle Technologies Program Office. NR 51 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD FEB 20 PY 2017 VL 228 BP 636 EP 651 DI 10.1016/j.electacta.2017.01.052 PG 16 WC Electrochemistry SC Electrochemistry GA EM3JS UT WOS:000395211600073 ER PT J AU Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Asilar, E Bergauer, T Brandstetter, J Brondolin, E Dragicevic, M Ero, J Flechl, M Friedl, M Fruhwirth, R Ghete, VM Hartl, C Hormann, N Hrubec, J Jeitler, M Konig, A Krammer, M Kratschmer, I Liko, D Matsushita, T Mikulec, I Rabady, D Rad, N Rahbaran, B Rohringer, H Schieck, J Schofbeck, R Strauss, J Treberer-Treberspurg, W Waltenberger, W Wulz, CE Mossolov, V Shumeiko, N Gonzalez, JS Alderweireldt, S Cornelis, T De Wolf, EA Janssen, X Knutsson, A Lauwers, J Luyckx, S Van De Klundert, M Van Haevermaet, H Van Mechelen, P Van Remortel, N Van Spilbeeck, A Abu Zeid, S Blekman, F D'Hondt, J Daci, N De Bruyn, I Deroover, K Heracleous, N Keaveney, J Lowette, S Moortgat, S Moreels, L Olbrechts, A Python, Q Strom, D Tavernier, S Van Doninck, W Van Mulders, P Van Parijs, I Brun, H Caillol, C Clerbaux, B De Lentdecker, G Fasanella, G Favart, L Goldouzian, R Grebenyuk, A Karapostoli, G Lenzi, T Leonard, A Maerschalk, T Marinov, A Randle-conde, A Seva, T Vander Velde, C Vanlaer, P Yonamine, R Zenoni, F Zhang, F Benucci, L Cimmino, A Crucy, S Dobur, D Fagot, A Garcia, G Gul, M Mccartin, J Rios, AAO Poyraz, D Ryckbosch, D Salva, S Sigamani, M Tytgat, M Van Driessche, W Yazgan, E Zaganidis, N Basegmez, S Beluffi, C Bondu, O Brochet, S Bruno, G Caudron, A Ceard, L De Visscher, S Delaere, C Delcourt, M Favart, D Forthomme, L Giammanco, A Jafari, A Jez, P Komm, M Lemaitre, V Mertens, A Musich, M Nuttens, C Piotrzkowski, K Quertenmont, L Selvaggi, M Marono, MV Beliy, N Hammad, GH Alda, WL Alves, FL Alves, GA Brito, L Martins, MCM Hamer, M Hensel, C Moraes, A Pol, ME Teles, PR Das Chagas, EBB Carvalho, W Chinellato, J Custodio, A Da Costa, EM Damiao, DD Martins, CD De Souza, SF Guativa, LMH Malbouisson, H Figueiredo, DM Herrera, CM Mundim, L Nogima, H Da Silva, WLP Santoro, A Sznajder, A Manganote, EJT Pereira, AV Ahuja, S Bernardes, CA Santos, AD Dogra, S Tomei, TRFP Gregores, EM Mercadante, PG Moon, CS Novaes, SF Padula, SS Abad, DR Vargas, JCR Aleksandrov, A Hadjiiska, R Iaydjiev, P Rodozov, M Stoykova, S Sultanov, G Vu-tova, M Dimitrov, A Glushkov, I Litov, L Pavlov, B Petkov, P Fang, W Ahmad, M Bian, JG Chen, GM Chen, HS Chen, M Cheng, T Du, R Jiang, CH Leggat, D Plestina, R Romeo, F Shaheen, SM Spiezia, A Tao, J Wang, C Wang, Z Zhang, H Asawatangtrakuldee, C Ban, Y Li, Q Liu, S Mao, Y Qian, SJ Wang, D Xu, Z Avila, C Cabrera, A Sierra, LFC Florez, C Gomez, JP Moreno, BG Sanabria, JC Godinovic, N Lelas, D Puljak, I Cipriano, PMR Antunovic, Z Kovac, M Brigljevic, V Ferencek, D Kadija, K Luetic, J Micanovic, S Sudic, L Attikis, A Mavromanolakis, G Mousa, J Nicolaou, C Ptochos, F Razis, PA Rykaczewski, H Finger, M Finger, M Jarrin, EC Awad, A Elgammal, S Mohamed, A Salama, E Calpas, B Kadastik, M Murumaa, M Perrini, L Raidal, M Tiko, A Veelken, C Eerola, P Pekkanen, J Voutilainen, M Harkonen, J Karimaki, V Kinnunen, R Lampen, T Lassila-Perini, K Lehti, S Linden, T Luukka, P Peltola, T Tuominiemi, J Tuovinen, E Wendland, L Talvitie, J Tuuva, T Besancon, M Couderc, F Dejardin, M Denegri, D Fabbro, B Faure, JL Favaro, C Ferri, F Ganjour, S Givernaud, A Gras, P de Monchenault, GH Jarry, P Locci, E Machet, M Malcles, J Rander, J Rosowsky, A Titov, M Zghiche, A Abdulsalam, A Antropov, I Baffioni, S Beaudette, F Busson, P Cadamuro, L Chapon, E Charlot, C Davignon, O de Cassagnac, RG Jo, M Lisniak, S Mine, P Naranjo, IN Nguyen, M Ochando, C Ortona, G Paganini, P Pigard, P Regnard, S Salerno, R Sirois, Y Strebler, T Yilmaz, Y Zabi, A Agram, JL Andrea, J Aubin, A Bloch, D Brom, JM Buttignol, M Chabert, EC Chanon, N Collard, C Conte, E Coubez, X Fontaine, JC Gele, D Goerlach, U Goetzmann, C Le Bihan, AC Merlin, JA Skovpen, K Van Hove, P Gadrat, S Beauceron, S Bernet, C Boudoul, G Bouvier, E Montoya, CAC Chierici, R Contardo, D Courbon, B Depasse, P El Mamouni, H Fan, J Fay, J Gascon, S Gouze-vitch, M Ille, B Lagarde, F Laktineh, IB Lethuillier, M Mirabito, L Pequegnot, AL Perries, S Popov, A Alvarez, JDR Sabes, D Sordini, V Vander Donckt, M Verdier, P Viret, S Khvedelidze, A Tsamalaidze, Z Autermann, C Beranek, S Feld, L Heister, A Kiesel, MK Klein, K Lipinski, M Ostapchuk, A Preuten, M Raupach, F Schael, S Schulte, JF Verlage, T Weber, H Zhukov, V Ata, M Brodski, M Dietz-Laursonn, E Duchardt, D Endres, M Erdmann, M Erdweg, S Esch, T Fischer, R Guth, A Hebbeker, T Heidemann, C Hoepfner, K Knutzen, S Merschmeyer, M Meyer, A Millet, P Mukherjee, S Olschewski, M Padeken, K Papacz, P Pook, T Radziej, M Reithler, H Rieger, M Scheuch, F Sonnenschein, L Teyssier, D Thuer, S Cherepanov, V Erdogan, Y Flugge, G Geenen, H Geisler, M Hoehle, F Kargoll, B Kress, T Kunsken, A Lingemann, J Nehrkorn, A Nowack, A Nugent, IM Pistone, C Pooth, O Stahl, A Martin, MA Asin, I Beernaert, K Behnke, O Behrens, U Borras, K Burgmeier, A Campbell, A Contreras-Campana, C Costanza, F Pardos, CD Dolinska, G Dooling, S Eckerlin, G Eckstein, D Eichhorn, T Gallo, E Garcia, JG Geiser, A Gizhko, A Gunnellini, P Harb, A Hauk, J Hempel, M Jung, H Kalogeropoulos, A Karacheban, O Kasemann, M Katsas, P Kieseler, J Kleinwort, C Korol, I Lange, W Leonard, J Lipka, K Lobanov, A Lohmann, W Mankel, R Melzer-Pellmann, IA Meyer, AB Mittag, G Mnich, J Mussgiller, A Ntomari, E Pitzl, D Placakyte, R Raspereza, A Roland, B Sahin, MO Saxena, P Schoerner-Sadenius, T Seitz, C Spannagel, S Stefaniuk, N Trippkewitz, KD Van Onsem, GP Walsh, R Wissing, C Blobel, V Vignali, MC Draeger, AR Dreyer, T Erfle, J Garutti, E Goebel, K Gonzalez, D Gorner, M Haller, J Hoffmann, M Hoing, RS Junkes, A Klanner, R Kogler, R Kovalchuk, N Lapsien, T Lenz, T Marchesini, I Marconi, D Meyer, M Niedziela, M Nowatschin, D Ott, J Pantaleo, F Peiffer, T Perieanu, A Pietsch, N Poehlsen, J Sander, C Scharf, C Schleper, P Schlieckau, E Schmidt, A Schumann, S Schwandt, J Stadie, H Steinbruck, G Stober, FM Tholen, H Troendle, D Usai, E Vanelderen, L Vanhoefer, A Vormwald, B Barth, C Baus, C Berger, J Boser, C Butz, E Chwalek, T Colombo, F De Boer, W Descroix, A Dierlamm, A Fink, S Frensch, F Friese, R Giffels, M Gilbert, A Haitz, D Hartmann, F Heindl, SM Husemann, U Katkov, I Kornmayer, A Pardo, PL Maier, B Mildner, H Mozer, MU Muller, T Muller, T Plagge, M Quast, G Rabbertz, K Rocker, S Roscher, F Schroder, M Sieber, G Simonis, HJ Ulrich, R Wagner-Kuhr, J Wayand, S Weber, M Weiler, T Williamson, S Wohrmann, C Wolf, R Anagnostou, G Daskalakis, G Geralis, T Giakoumopoulou, VA Kyriakis, A Loukas, D Psallidas, A Topsis-Giotis, I Agapitos, A Kesisoglou, S Panagiotou, A Saoulidou, N Tziaferi, E Evangelou, I Flouris, G Foudas, C Kokkas, P Loukas, N Manthos, N Papadopoulos, I Paradas, E Strologas, J Filipovic, N Bencze, G Hajdu, C Hidas, P Horvath, D Sikler, F Veszpremi, V Vesztergombi, G Zsigmond, AJ Beni, N Czellar, S Karancsi, J Molnar, J Szillasi, Z Bartok, M Makovec, A Raics, P Trocsanyi, ZL Ujvari, B Choudhury, S Mal, P Mandal, K Nayak, A Sahoo, DK Sahoo, N Swain, SK Bansal, S Beri, SB Bhatnagar, V Chawla, R Dhingra, N Gupta, R Bhawandeep, U Kalsi, AK Kaur, A Kaur, M Kumar, R Mehta, A Mittal, M Singh, JB Walia, G Kumar, A Bhardwaj, A Choudhary, BC Garg, RB Keshri, S Kumar, A Malhotra, S Naimuddin, M Nishu, N Ranjan, K Sharma, R Sharma, V Bhattacharya, R Bhattacharya, S Chatterjee, K Dey, S Dutta, S Ghosh, S Majum-dar, N Modak, A Mondal, K Mukhopadhyay, S Nandan, S Purohit, A Roy, A Roy, D Chowdhury, SR Sarkar, S Sharan, M Chudasama, R Dutta, D Jha, V Kumar, V Mohanty, AK Pant, LM Shukla, P Topkar, A Aziz, T Banerjee, S Bhowmik, S Chatterjee, RM Dewanjee, RK Dugad, S Gan-guly, S Ghosh, S Guchait, M Gurtu, A Jain, S Kole, G Kumar, S Mahakud, B Maity, M Majumder, G Mazumdar, K Mitra, S Mohanty, GB Parida, B Sarkar, T Sur, N Sutar, B Wickramage, N Chauhan, S Dube, S Kapoor, A Kothekar, K Rane, A Sharma, S Bakhshiansohi, H Behnamian, H Etesami, SM Fahim, A Khakzad, M Najafabadi, MMH Naseri, M Mehdiabadi, SP Hosseinabadi, FR Safarzadeh, B Zeinali, M Felcini, M Grunewald, M Abbrescia, M Calabria, C Caputo, C Colaleo, A Creanza, D Cristella, L De Filippis, N De Palma, M Fiore, L Iaselli, G Maggi, G Maggi, M Miniello, G My, S Nuzzo, S Pompili, A Pugliese, G Radogna, R Ranieri, A Selvaggi, G Silvestris, L Venditti, R Abbiendi, G Battilana, C Bonacorsi, D Braibant-Giacomelli, S Brigliadori, L Campanini, R Capiluppi, P Castro, A Cavallo, FR Chhibra, SS Codispoti, G Cuffiani, M Dallavalle, GM Fabbri, F Fanfani, A Fasanella, D Giacomelli, P Grandi, C Guiducci, L Marcellini, S Masetti, G Montanari, A Navarria, FL Perrotta, A Rossi, AM Rovelli, T Siroli, GP Tosi, N Cappello, G Chiorboli, M Costa, S Di Mattia, A Giordano, F Potenza, R Tricomi, A Tuve, C Barbagli, G Ciulli, V Civinini, C D'Alessandro, R Focardi, E Gori, V Lenzi, P Meschini, M Paoletti, S Sguazzoni, G Viliani, L Benussi, L Bianco, S Fabbri, F Piccolo, D 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H. Taylor, D. Verwilligen, P. Woods, N. CA Burns, D CMS Collaboration TI Measurement of the transverse momentum spectra of weak vector bosons produced in proton-proton collisions at root s=8TeV SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Hadron-Hadron scattering (experiments); QCD ID HADRON COLLIDERS; W-BOSON; QCD AB The transverse momentum spectra of weak vector bosons are measured in the CMS experiment at the LHC. The measurement uses a sample of proton-proton collisions at root s = 8TeV, collected during a special low-luminosity running that corresponds to an integrated luminosity of 18: 4 +/- 0: 5 pb(-1). The production of W bosons is studied in both electron and muon decay modes, while the production of Z bosons is studied using only the dimuon decay channel. The ratios of W- to W+ and Z to W di ff erential cross sections are also measured. 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A.; Janssen, X.; Knutsson, A.; Lauwers, J.; Luyckx, S.; Van De Klundert, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.] Univ Antwerp, Antwerp, Belgium. [Abu Zeid, S.; Blekman, F.; D'Hondt, J.; Daci, N.; De Bruyn, I.; Deroover, K.; Heracleous, N.; Keaveney, J.; Lowette, S.; Moortgat, S.; Moreels, L.; Olbrechts, A.; Python, Q.; Strom, D.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Parijs, I.] Vrije Univ Brussel, Brussels, Belgium. [Brun, H.; Caillol, C.; Clerbaux, B.; De Lentdecker, G.; Fasanella, G.; Favart, L.; Goldouzian, R.; Grebenyuk, A.; Karapostoli, G.; Lenzi, T.; Leonard, A.; Maerschalk, T.; Marinov, A.; Randle-conde, A.; Seva, T.; Vander Velde, C.; Vanlaer, P.; Yonamine, R.; Zenoni, F.; Zhang, F.] Univ Libre Bruxelles, Brussels, Belgium. [Benucci, L.; Cimmino, A.; Crucy, S.; Dobur, D.; Fagot, A.; Garcia, G.; Gul, M.; Mccartin, J.; Rios, A. A. Ocampo; Poyraz, D.; Ryckbosch, D.; Salva, S.; Sigamani, M.; Tytgat, M.; Van Driessche, W.; Yazgan, E.; Zaganidis, N.] Univ Ghent, Ghent, Belgium. [Basegmez, S.; Beluffi, C.; Bondu, O.; Brochet, S.; Bruno, G.; Caudron, A.; Ceard, L.; De Visscher, S.; Delaere, C.; Delcourt, M.; Favart, D.; Forthomme, L.; Giammanco, A.; Jafari, A.; Jez, P.; Komm, M.; Lemaitre, V.; Mertens, A.; Musich, M.; Nuttens, C.; Piotrzkowski, K.; Quertenmont, L.; Selvaggi, M.; Marono, M. Vidal] Catholic Univ Louvain, Louvain La Neuve, Belgium. [Beliy, N.; Hammad, G. H.] Univ Mons, Mons, Belgium. [Alda Junior, W. L.; Alves, F. L.; Alves, G. A.; Brito, L.; Correa Martins Junior, M.; Hamer, M.; Hensel, C.; Moraes, A.; Pol, M. E.; Rebello Teles, P.] Ctr Brasileiro Pesquisas Fis, Rio De Janeiro, Brazil. [Belchior Batista Das Chagas, E.; Carvalho, W.; Chinellato, J.; Custodio, A.; Da Costa, E. M.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Huertas Guativa, L. M.; Malbouisson, H.; Matos Figueiredo, D.; Mora Herrera, C.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santoro, A.; Sznajder, A.; Tonelli Manganote, E. J.; Vilela Pereira, A.] Univ Estado Rio de Janeiro, Rio De Janeiro, Brazil. [Ahuja, S.; Dogra, S.; Fernandez Perez Tomei, T. R.; Moon, C. S.; Novaes, S. F.; Padula, Sandra S.] Univ Estadual Paulista, Sao Paulo, Brazil. [Bernardes, C. A.; Santos, A. De Souza; Gregores, E. M.; Mercadante, P. G.; Romero Abad, D.] Univ Fed ABC, Sao Paulo, Brazil. [Aleksandrov, A.; Hadjiiska, R.; Iaydjiev, P.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Vu-tova, M.] Inst Nucl Energy Res, Sofia, Bulgaria. [Dimitrov, A.; Glushkov, I.; Litov, L.; Pavlov, B.; Petkov, P.] Univ Sofia, Sofia, Bulgaria. [Fang, W.] Beihang Univ, Beijing, Peoples R China. [Ahmad, M.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Chen, M.; Cheng, T.; Du, R.; Jiang, C. H.; Leggat, D.; Plestina, R.; Romeo, F.; Shaheen, S. M.; Spiezia, A.; Tao, J.; Wang, C.; Wang, Z.; Zhang, H.] Inst High Energy Phys, Beijing, Peoples R China. [Asawatangtrakuldee, C.; Ban, Y.; Li, Q.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Xu, Z.] Peking Univ, State Key Lab Nucl Phys & Technol, Beijing, Peoples R China. [Avila, C.; Cabrera, A.; Chaparro Sierra, L. F.; Florez, C.; Gomez, J. P.; Gomez Moreno, B.; Sanabria, J. C.] Univ Los Andes, Bogota, Colombia. [Godinovic, N.; Lelas, D.; Puljak, I.; Ribeiro Cipriano, P. M.] Univ Split, Fac Elect Engn Mech Engn & Naval Architecture, Split, Croatia. [Antunovic, Z.; Kovac, M.] Univ Split, Fac Sci, Split, Croatia. [Brigljevic, V.; Ferencek, D.; Kadija, K.; Luetic, J.; Micanovic, S.; Sudic, L.] Inst Rudjer Boskovic, Zagreb, Croatia. [Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Rykaczewski, H.] Univ Cyprus, Nicosia, Cyprus. [Finger, M.; Finger, M., Jr.] Charles Univ Prague, Prague, Czech Republic. [Carrera Jarrin, E.] Univ San Francisco Quito, Quito, Ecuador. [Awad, A.; Elgammal, S.; Mohamed, A.; Salama, E.] Acad Sci Res & Technol Arab Republ Egypt, Egyptian Network High Energy Phys, Cairo, Egypt. [Calpas, B.; Kadastik, M.; Murumaa, M.; Perrini, L.; Raidal, M.; Tiko, A.; Veelken, C.] NICPB, Tallinn, Estonia. [Eerola, P.; Pekkanen, J.; Voutilainen, M.] Univ Helsinki, Dept Phys, Helsinki, Finland. [Harkonen, J.; Karimaki, V.; Kinnunen, R.; Lampen, T.; Lassila-Perini, K.; Lehti, S.; Linden, T.; Luukka, P.; Peltola, T.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.] Helsinki Inst Phys, Helsinki, Finland. [Talvitie, J.; Tuuva, T.] Lappeenranta Univ Technol, Lappeenranta, Finland. [Besancon, M.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Favaro, C.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; de Monchenault, G. Hamel; Jarry, P.; Locci, E.; Machet, M.; Malcles, J.; Rander, J.; Rosowsky, A.; Titov, M.; Zghiche, A.] CEA Saclay, DSM IRFU, Gif Sur Yvette, France. [Abdulsalam, A.; Antropov, I.; Baffioni, S.; Beaudette, F.; Busson, P.; Cadamuro, L.; Chapon, E.; Charlot, C.; Davignon, O.; de Cassagnac, R. Granier; Jo, M.; Lisniak, S.; Mine, P.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Ortona, G.; Paganini, P.; Pigard, P.; Regnard, S.; Salerno, R.; Sirois, Y.; Strebler, T.; Yilmaz, Y.; Zabi, A.] Ecole Polytech, CNRS, IN2P3, Lab Leprince Ringuet, Palaiseau, France. [Agram, J. -L.; Andrea, J.; Aubin, A.; Bloch, D.; Brom, J. -M.; Buttignol, M.; Chabert, E. C.; Chanon, N.; Coubez, X.; Fontaine, J. -C.; Gele, D.; Goerlach, U.; Goetzmann, C.; Le Bihan, A. -C.; Merlin, J. A.; Skovpen, K.; Van Hove, P.] Univ Strasbourg, Univ Haute Alsace Mulhouse, CNRS, IN2P3,Inst Pluridisciplinarie Hubert Curien, Strasbourg, France. [Gadrat, S.] CNRS, Ctr Calcul Inst Natl Phys Nucl & Phys Particules, IN2P3, Villeurbanne, France. [Beauceron, S.; Bernet, C.; Boudoul, G.; Bouvier, E.; Montoya, C. A. Carrillo; Chierici, R.; Contardo, D.; Courbon, B.; Depasse, P.; El Mamouni, H.; Fan, J.; Fay, J.; Gascon, S.; Gouze-vitch, M.; Ille, B.; Lagarde, F.; Laktineh, I. B.; Lethuillier, M.; Mirabito, L.; Pequegnot, A. L.; Perries, S.; Popov, A.; Alvarez, J. D. Ruiz; Sabes, D.; Sordini, V.; Vander Donckt, M.; Verdier, P.; Viret, S.] Univ Lyon 1, Univ Claude Bernard Lyon 1, CNRS, IN2P3,Inst Phys Nucl Lyon, Villeurbanne, France. [Khvedelidze, A.] Georgian Tech Univ, Tbilisi, Rep of Georgia. [Tsamalaidze, Z.] Tbilisi State Univ, Tbilisi, Rep of Georgia. [Autermann, C.; Beranek, S.; Feld, L.; Heister, A.; Kiesel, M. K.; Klein, K.; Lipinski, M.; Ostapchuk, A.; Preuten, M.; Raupach, F.; Schael, S.; Schulte, J. F.; Verlage, T.; Weber, H.; Zhukov, V.] Rhein Westfal TH Aachen, Inst Phys 1, Aachen, Germany. [Ata, M.; Brodski, M.; Dietz-Laursonn, E.; Duchardt, D.; Endres, M.; Erdmann, M.; Erdweg, S.; Esch, T.; Fischer, R.; Gueth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Knutzen, S.; Merschmeyer, M.; Meyer, A.; Millet, P.; Mukherjee, S.; Olschewski, M.; Padeken, K.; Papacz, P.; Pook, T.; Radziej, M.; Reithler, H.; Rieger, M.; Scheuch, F.; Sonnenschein, L.; Teyssier, D.; Thueer, S.] Rhein Westfal TH Aachen, Phys Inst A 3, Aachen, Germany. [Cherepanov, V.; Erdogan, Y.; Fluegge, G.; Geenen, H.; Geisler, M.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuensken, A.; Lingemann, J.; Nehrkorn, A.; Nowack, A.; Nugent, I. M.; Pistone, C.; Pooth, O.; Stahl, A.] Rhein Westfal TH Aachen, Phys Inst B 3, Aachen, Germany. [Martin, M. Aldaya; Asin, I.; Beernaert, K.; Behnke, O.; Behrens, U.; Borras, K.; Burgmeier, A.; Campbell, A.; Contreras-Campana, C.; Costanza, F.; Pardos, C. Diez; Dolinska, G.; Dooling, S.; Eckerlin, G.; Eckstein, D.; Eichhorn, T.; Gallo, E.; Garcia, J. Garay; Geiser, A.; Gizhko, A.; Gunnellini, P.; Harb, A.; Hauk, J.; Hempel, M.; Jung, H.; Kalogeropoulos, A.; Karacheban, O.; Kasemann, M.; Katsas, P.; Kieseler, J.; Kleinwort, C.; Korol, I.; Lange, W.; Leonard, J.; Lipka, K.; Lobanov, A.; Lohmann, W.; Mankel, R.; Melzer-Pellmann, I. -A.; Meyer, A. B.; Mittag, G.; Mnich, J.; Mussgiller, A.; Ntomari, E.; Pitzl, D.; Placakyte, R.; Raspereza, A.; Roland, B.; Sahin, M. Oe.; Saxena, P.; Schoerner-Sadenius, T.; Seitz, C.; Spannagel, S.; Stefaniuk, N.; Trippkewitz, K. D.; Van Onsem, G. P.; Walsh, R.; Wissing, C.] DESY, Hamburg, Germany. [Blobel, V.; Vignali, M. Centis; Draeger, A. R.; Dreyer, T.; Erfle, J.; Garutti, E.; Goebel, K.; Gonzalez, D.; Goerner, M.; Haller, J.; Hoffmann, M.; Hoeing, R. S.; Junkes, A.; Klanner, R.; Kogler, R.; Kovalchuk, N.; Lapsien, T.; Lenz, T.; Marchesini, I.; Marconi, D.; Meyer, M.; Niedziela, M.; Nowatschin, D.; Ott, J.; Pantaleo, F.; Peiffer, T.; Perieanu, A.; Pietsch, N.; Poehlsen, J.; Sander, C.; Scharf, C.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Schumann, S.; Schwandt, J.; Stadie, H.; Steinbrueck, G.; Stober, F. M.; Tholen, H.; Troendle, D.; Usai, E.; Vanelderen, L.; Vanhoefer, A.; Vormwald, B.] Univ Hamburg, Hamburg, Germany. [Barth, C.; Baus, C.; Berger, J.; Boeser, C.; Butz, E.; Chwalek, T.; Colombo, F.; De Boer, W.; Descroix, A.; Dierlamm, A.; Fink, S.; Frensch, F.; Friese, R.; Giffels, M.; Gilbert, A.; Haitz, D.; Hartmann, F.; Heindl, S. M.; Husemann, U.; Katkov, I.; Kornmayer, A.; Pardo, P. Lobelle; Maier, B.; Mildner, H.; Mozer, M. U.; Mueller, T.; Mueller, Th.; Plagge, M.; Quast, G.; Rabbertz, K.; Roecker, S.; Roscher, F.; Schroeder, M.; Sieber, G.; Simonis, H. J.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weber, M.; Weiler, T.; Williamson, S.; Woehrmann, C.; Wolf, R.] Inst Expt Kernphys, Karlsruhe, Germany. [Anagnostou, G.; Daskalakis, G.; Geralis, T.; Giakoumopoulou, V. A.; Kyriakis, A.; Loukas, D.; Psallidas, A.; Topsis-Giotis, I.] NCSR Demokritos, Inst Nucl & Particle Phys, Aghia Paraskevi, Greece. [Agapitos, A.; Kesisoglou, S.; Panagiotou, A.; Saoulidou, N.; Tziaferi, E.] Univ Athens, Athens, Greece. [Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Loukas, N.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Strologas, J.] Univ Ioannina, Ioannina, Greece. [Filipovic, N.] Eotvos Lorand Univ, MTA ELTE Lendulet CMS Particle & Nucl Phys Grp, H-1364 Budapest, Hungary. [Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Zsigmond, A. J.] Wigner Res Ctr Phys, Budapest, Hungary. [Beni, N.; Czellar, S.; Karancsi, J.; Molnar, J.; Szillasi, Z.] Inst Nucl Res ATOMKI, Debrecen, Hungary. [Bartok, M.; Makovec, A.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.] Univ Debrecen, Debrecen, Hungary. [Choudhury, S.; Mal, P.; Mandal, K.; Nayak, A.; Sahoo, D. K.; Sahoo, N.; Swain, S. K.] Natl Inst Sci Educ & Res, Bhubaneswar, Orissa, India. [Bansal, S.; Beri, S. B.; Bhatnagar, V.; Chawla, R.; Dhingra, N.; Gupta, R.; Bhawandeep, U.; Kalsi, A. K.; Kaur, A.; Kaur, M.; Kumar, R.; Mehta, A.; Mittal, M.; Singh, J. B.; Walia, G.] Panjab Univ, Chandigarh, India. [Kumar, Ashok; Bhardwaj, A.; Choudhary, B. C.; Garg, R. B.; Keshri, S.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Nishu, N.; Ranjan, K.; Sharma, R.; Sharma, V.] Univ Delhi, Delhi, India. [Bhattacharya, R.; Bhattacharya, S.; Chatterjee, K.; Dey, S.; Dutta, S.; Ghosh, S.; Majum-dar, N.; Modak, A.; Mondal, K.; Mukhopadhyay, S.; Nandan, S.; Purohit, A.; Roy, A.; Roy, D.; Chowdhury, S. Roy; Sarkar, S.; Sharan, M.] Saha Inst Nucl Phys, Kolkata, India. [Chudasama, R.; Dutta, D.; Jha, V.; Kumar, V.; Mohanty, A. K.; Pant, L. M.; Shukla, P.; Topkar, A.] Bhabha Atom Res Ctr, Mumbai, Maharashtra, India. [Aziz, T.; Banerjee, S.; Bhowmik, S.; Chatterjee, R. M.; Dewanjee, R. K.; Dugad, S.; Gan-guly, S.; Ghosh, S.; Guchait, M.; Gurtu, A.; Jain, Sa.; Kole, G.; Kumar, S.; Mahakud, B.; Maity, M.; Majumder, G.; Mazumdar, K.; Mitra, S.; Mohanty, G. B.; Parida, B.; Sarkar, T.; Sur, N.; Sutar, B.; Wickramage, N.] Tata Inst Fundamental Res, Mumbai, Maharashtra, India. [Chauhan, S.; Dube, S.; Kapoor, A.; Kothekar, K.; Rane, A.; Sharma, S.] Indian Inst Sci Educ & Res, Pune, Maharashtra, India. [Bakhshiansohi, H.; Behnamian, H.; Etesami, S. M.; Fahim, A.; Khakzad, M.; Najafabadi, M. Mo-hammadi; Naseri, M.; Mehdiabadi, S. Paktinat; Hosseinabadi, F. Rezaei; Safarzadeh, B.; Zeinali, M.] Inst Res Fundamental Sci, IPM, Tehran, Iran. [Felcini, M.; Grunewald, M.] Univ Coll Dublin, Dublin, Ireland. [Abbrescia, M.; Calabria, C.; Caputo, C.; Colaleo, A.; Creanza, D.; Cristella, L.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Ranieri, A.; Selvaggi, G.; Silvestris, L.; Venditti, R.] INFN Sez Bari, Bari, Italy. [Abbrescia, M.; Calabria, C.; Caputo, C.; Cristella, L.; De Palma, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Radogna, R.; Selvaggi, G.; Venditti, R.] Univ Bari, Bari, Italy. [Creanza, D.; De Filippis, N.; Iaselli, G.; Maggi, G.; Pugliese, G.] Politecn Bari, Bari, Italy. [Abbiendi, G.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.] INFN Sez Bologna, Bologna, Italy. [Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Fanfani, A.; Fasanella, D.; Guiducci, L.; Navarria, F. L.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.] Univ Bologna, Bologna, Italy. [Chiorboli, M.; Costa, S.; Di Mattia, A.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.] INFN Sez Catania, Catania, Italy. [Chiorboli, M.; Costa, S.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.] Univ Catania, Catania, Italy. [Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Viliani, L.] INFN Sez Firenze, Florence, Italy. [Ciulli, V.; D'Alessandro, R.; Focardi, E.; Gori, V.; Lenzi, P.; Viliani, L.] Univ Florence, Florence, Italy. [Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Primavera, F.] INFN Lab Nazl Frascati, Frascati, Italy. [Calvelli, V.; Ferro, F.; Lo Vetere, M.; Monge, M. R.; Robutti, E.; Tosi, S.] INFN Sez Genova, Genoa, Italy. [Calvelli, V.; Lo Vetere, M.; Monge, M. R.; Tosi, S.] Univ Genoa, Genoa, Italy. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Manzoni, R. A.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; de Fatis, T. Tabarelli] INFN Sez Milano Bicocca, Milan, Italy. [Dinardo, M. E.; Fiorendi, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Manzoni, R. A.; Marzocchi, B.; Paganoni, M.; Ragazzi, S.; de Fatis, T. Tabarelli] Univ Milano Bicocca, Milan, Italy. [Buontempo, S.; Cavallo, N.; Di Guida, S.; Esposito, M.; Fabozzi, F.; Iorio, A. O. M.; Lanza, G.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Sciacca, C.] INFN Sez Napoli, Naples, Italy. [Esposito, M.; Iorio, A. O. M.; Sciacca, C.] Univ Napoli Federico II, Naples, Italy. [Cavallo, N.; Fabozzi, F.] Univ Basilicata, Potenza, Italy. [Di Guida, S.; Meola, S.] Univ G Marconi, Rome, Italy. [Azzi, P.; Bacchetta, N.; Benato, L.; Bisello, D.; Boletti, A.; Branca, A.; Carlin, R.; Checchia, P.; Dall'Osso, M.; Dorigo, T.; Dosselli, U.; Gasparini, F.; Gasparini, U.; Gozzelino, A.; Kanishchev, K.; Lacaprara, S.; Margoni, M.; Maron, G.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Ventura, S.; Zotto, P.; Zucchetta, A.] INFN Sez Padova, Padua, Italy. [Benato, L.; Bisello, D.; Boletti, A.; Branca, A.; Carlin, R.; Dall'Osso, M.; Gasparini, F.; Gasparini, U.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Tosi, M.; Zotto, P.; Zucchetta, A.] Univ Padua, Padua, Italy. [Kanishchev, K.] Univ Trento, Trento, Italy. [Braghieri, A.; Magnani, A.; Montagna, P.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vai, I.; Vitulo, P.] INFN Sez Pavia, Pavia, Italy. [Magnani, A.; Montagna, P.; Ratti, S. P.; Riccardi, C.; Vai, I.; Vitulo, P.] Univ Pavia, Pavia, Italy. [Solestizi, L. Alunni; Bilei, G. M.; Ciangottini, D.; Fano, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.] INFN Sez Perugia, Perugia, Italy. [Solestizi, L. Alunni; Ciangottini, D.; Fano, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Santocchia, A.] Univ Perugia, Perugia, Italy. [Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fedi, G.; Foa, L.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.] INFN Sez Pisa, Pisa, Italy. [Martini, L.; Messineo, A.; Rizzi, A.; Tonelli, G.] Univ Pisa, Pisa, Italy. [Donato, S.; Foa, L.; Ligabue, F.] Scuola Normale Super Pisa, Pisa, Italy. [Barone, L.; Cavallari, F.; D'imperio, G.; Del Re, D.; Diemoz, M.; Gelli, S.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Organtini, G.; Paramatti, R.; Preiato, F.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.] INFN Sez Roma, Rome, Italy. [Barone, L.; D'imperio, G.; Del Re, D.; Gelli, S.; Longo, E.; Margaroli, F.; Organtini, G.; Preiato, F.; Rahatlou, S.; Santanastasio, F.] Univ Rome, Rome, Italy. [Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bartosik, N.; Bellan, R.; Biino, C.; Cartiglia, N.; Costa, M.; Covarelli, R.; Degano, A.; Demaria, N.; Finco, L.; Kiani, B.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Ruspa, M.; Sacchi, R.; Sola, V.; Solano, A.; Staiano, A.] INFN Sez Torino, Turin, Italy. [Amapane, N.; Argiro, S.; Bellan, R.; Costa, M.; Covarelli, R.; Degano, A.; Finco, L.; Kiani, B.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Sacchi, R.; Solano, A.] Univ Turin, Turin, Italy. [Arcidiacono, R.; Arneodo, M.; Ruspa, M.] Univ Piemonte Orientale, Novara, Italy. [Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; La Licata, C.; Schizzi, A.; Zanetti, A.] INFN Sez Trieste, Trieste, Italy. [Candelise, V.; Della Ricca, G.; La Licata, C.; Schizzi, A.] Univ Trieste, Trieste, Italy. [Nam, S. K.] Kangwon Natl Univ, Chunchon, South Korea. [Butanov, K.; Kim, D. H.; Kim, G. N.; Kim, M. S.; Kong, D. J.; Lee, S.; Lee, S. W.; Oh, Y. D.; Pak, S. I.; Son, D. C.; Yusupov, H.] Kyungpook Natl Univ, Daegu, South Korea. [Cifuentes, J. A. Brochero; Kim, H.; Kim, T. J.] Chonbuk Natl Univ, Jeonju, South Korea. [Song, S.] Chonnam Natl Univ, Inst Univ & Elementary Particles, Kwangju, South Korea. [Cho, S.; Choi, S.; Go, Y.; Gyun, D.; Hong, B.; Kim, Y.; Lee, B.; Lee, K.; Lee, K. S.; Lee, S.; Lim, J.; Park, S. K.; Roh, Y.] Korea Univ, Seoul, South Korea. [Yoo, H. D.] Seoul Natl Univ, Seoul, South Korea. [Choi, M.; Kim, H.; Kim, J. H.; Lee, J. S. H.; Park, I. C.; Ryu, G.; Ryu, M. S.] Univ Seoul, Seoul, South Korea. [Choi, Y.; Goh, J.; Kim, D.; Kwon, E.; Lee, J.; Yu, I.] Sungkyunkwan Univ, Suwon, South Korea. [Dudenas, V.; Juodagalvis, A.; Vaitkus, J.] Vilnius Univ, Vilnius, Lithuania. [Ahmed, I.; Ibrahim, Z. A.; Komaragiri, J. R.; Ali, M. A. B. Md; Idris, F. Mohamad; Abdullah, W. A. T. Wan; Yusli, M. N.; Zolkapli, Z.] Univ Malaya, Natl Ctr Particle Phys, Kuala Lumpur, Malaysia. [Casimiro Linares, E.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-De La Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Mejia Guisao, J.; Sanchez-Hernandez, A.] IPN, Ctr Invest & Estudios Avanzados, Mexico City, DF, Mexico. [Carrillo Moreno, S.; Vazquez Valencia, F.] Univ Iberoamer, Mexico City, DF, Mexico. [Pedraza, I.; Salazar Ibarguen, H. A.; Uribe Estrada, C.] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Morelos Pineda, A.] Univ Autonoma San Luis Potosi, San Luis Potosi, Mexico. [Krofcheck, D.] Univ Auckland, Auckland, New Zealand. [Butler, P. H.] Univ Canterbury, Christchurch, New Zealand. [Ahmad, A.; Ahmad, M.; Hassan, Q.; Hoorani, H. R.; Khan, W. A.; Khurshid, T.; Shoaib, M.; Waqas, M.] Quaid I Azam Univ, Natl Ctr Phys, Islamabad, Pakistan. [Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Traczyk, P.; Zalewski, P.] Natl Ctr Nucl Res, Otwock, Poland. [Brona, G.; Bunkowski, K.; Byszuk, A.; Doroba, K.; Kalinowski, A.; Konecki, M.; Kro-likowski, J.; Misiura, M.; Olszewski, M.; Walczak, M.] Univ Warsaw, Fac Phys, Inst Expt Phys, Warsaw, Poland. [Bargassa, P.; Beirao Da Cruz E Silva, C.; Di Francesco, A.; Faccioli, P.; Parracho, P. G. Ferreira; Gallinaro, M.; Hollar, J.; Leonardo, N.; Iglesias, L. Lloret; Nemallapudi, M. V.; Nguyen, F.; Rodrigues Antunes, J.; Seixas, J.; Toldaiev, O.; Vadruccio, D.; Varela, J.; Vischia, P.] Lab Instrumentacao & Fis Expt Particulas, Lisbon, Portugal. [Afanasiev, S.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Lanev, A.; Malakhov, A.; Matveev, V.; Moisenz, P.; Palichik, V.; Perelygin, V.; Savina, M.; Shmatov, S.; Shulha, S.; Skatchkov, N.; Smirnov, V.; Voytishin, N.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Golovtsov, V.; Ivanov, Y.; Kim, V.; Kuznetsova, E.; Levchenko, P.; Murzin, V.; Ore-shkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.] Petersburg Nucl Phys Inst, Gatchina, St Petersburg, Russia. [Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Karneyeu, A.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.] Inst Nucl Res, Moscow, Russia. [Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Pozdnyakov, I.; Safronov, G.; Spiridonov, A.; Toms, M.; Vlasov, E.; Zhokin, A.] Inst Theoret & Expt Phys, Moscow, Russia. [Chistov, R.; Danilov, M.; Markin, O.; Rusinov, V.; Tarkovskii, E.] Natl Res Nucl Univ, Moscow Engn Phys Inst, Moscow, Russia. [Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.] PN Lebedev Phys Inst, Moscow, Russia. [Baskakov, A.; Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Miagkov, I.; Obraztsov, S.; Petrushanko, S.; Savrin, V.; Snigirev, A.] Lomonosov Moscow State Univ, Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] State Res Ctr Russian Federat, Inst High Energy Phys, Protvino, Russia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Milosevic, J.; Rekovic, V.] Univ Belgrade, Fac Phys, Belgrade, Serbia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Milosevic, J.; Rekovic, V.] Vinca Inst Nucl Sci, Belgrade, Serbia. [Alcaraz Maestre, J.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Escalante Del Valle, A.; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Perez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quin-tario Olmeda, A.; Redondo, I.; Romero, L.; Soares, M. S.] Ctr Invest Energeticas Medioambientales & Tecnol, Madrid, Spain. [de Troconiz, J. F.; Missiroli, M.; Moran, D.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Palencia Cortezon, E.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Cabrillo, I. J.; Calderon, A.; Castineiras De Saa, J. R.; Curras, E.; De Castro Manzano, P.; Fernandez, M.; Garcia-Ferrero, J.; Gomez, G.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Piedra Gomez, J.; Rodrigo, T.; Rodriguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Trevisani, N.; Vila, I.; Vilar Cortabitarte, R.] Univ Cantabria, CSIC, Inst Fis Cantabria IFCA, Santander, Spain. [Abbaneo, D.; Auffray, E.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Be-naglia, A.; Benhabib, L.; Berruti, G. M.; Bloch, P.; Bocci, A.; Bonato, A.; Botta, C.; Breuker, H.; Camporesi, T.; Castello, R.; Cepeda, M.; Cerminara, G.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; Daponte, V.; David, A.; De Gruttola, M.; De Guio, F.; De Roeck, A.; Di Marco, E.; Dobson, M.; Dordevic, M.; Dorney, B.; du Pree, T.; Duggan, D.; Duenser, M.; Dupont, N.; Elliott-Peisert, A.; Franzoni, G.; Fulcher, J.; Funk, W.; Gigi, D.; Gill, K.; Girone, M.; Glege, F.; Guida, R.; Gundacker, S.; Guthoff, M.; Hammer, J.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kirschenmann, H.; Knuenz, V.; Kortelainen, M. J.; Kousouris, K.; Lecoq, P.; Lourenco, C.; Lucchini, M. T.; Magini, N.; Malgeri, L.; Mannelli, M.; Martelli, A.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Neuge-bauer, H.; Orfanelli, S.; Orsini, L.; Pape, L.; Perez, E.; Peruzzi, M.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Pierini, M.; Piparo, D.; Racz, A.; Reis, T.; Rolandi, G.; Rovere, M.; Ruan, M.; Sakulin, H.; Sauvan, J. B.; Schaefer, C.; Schwick, C.; Seidel, M.; Sharma, A.; Silva, P.; Simon, M.; Sphicas, P.; Steggemann, J.; Stoye, M.; Takahashi, Y.; Treille, D.; Triossi, A.; Tsirou, A.; Veckalns, V.; Veres, G. I.; Wardle, N.; Woehri, H. K.; Zagozdzinska, A.; Zeuner, W. D.] European Org Nucl Res, CERN, Geneva, Switzerland. [Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Rohe, T.] Paul Scherrer Inst, Villigen, Switzerland. [Bachmair, F.; Baeni, L.; Bianchini, L.; Casal, B.; Dissertori, G.; Dittmar, M.; Donega, M.; Eller, P.; Grab, C.; Heidegger, C.; Hits, D.; Hoss, J.; Kasieczka, G.; Lecomte, P.; Lus-termann, W.; Mangano, B.; Marionneau, M.; del Arbol, P. Martinez Ruiz; Masciovecchio, M.; Meinhard, M. T.; Meister, D.; Micheli, F.; Musella, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pata, J.; Pauss, F.; Perrin, G.; Perrozzi, L.; Quittnat, M.; Rossini, M.; Schoenenberger, M.; Starodumov, A.; Takahashi, M.; Tavolaro, V. R.; Theofilatos, K.; Wallny, R.] Swiss Fed Inst Technol, Inst Particle Phys, Zurich, Switzerland. [Aarrestad, T. K.; Amsler, C.; Caminada, L.; Canelli, M. F.; Chiochia, V.; De Cosa, A.; Galloni, C.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Lange, C.; Ngadiuba, J.; Pinna, D.; Rauco, G.; Robmann, P.; Salerno, D.; Yang, Y.] Univ Zurich, Zurich, Switzerland. [Chen, K. H.; Doan, T. H.; Jain, Sh.; Khurana, R.; Konyushikhin, M.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Pozdnyakov, A.; Yu, S. S.] Natl Cent Univ, Chungli, Taiwan. [Kumar, Arun; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Fiori, F.; Grundler, U.; Hou, W. -S.; Hsiung, Y.; Liu, Y. F.; Lu, R. -S.; Moya, M. Minano; Petrakou, E.; Tsai, J. F.; Tzeng, Y. M.] Natl Taiwan Univ, Taipei, Taiwan. [Asavapibhop, B.; Kovitanggoon, K.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.] Chulalongkorn Univ, Fac Sci, Dept Phys, Bangkok, Thailand. [Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Damarseckin, S.; Demiroglu, Z. S.; Dozen, C.; Es-kut, E.; Girgis, S.; Gokbulut, G.; Guler, Y.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Onengut, G.; Ozdemir, K.; Polatoz, A.; Cerci, D. Sunar; Topakli, H.; Zorbilmez, C.] Cukurova Univ, Adana, Turkey. [Bilin, B.; Bilmis, S.; Isildak, B.; Karapinar, G.; Yalvac, M.; Zeyrek, M.] Middle East Tech Univ, Dept Phys, Ankara, Turkey. [Gulmez, E.; Kaya, M.; Kaya, O.; Yetkin, E. A.; Yetkin, T.] Bogazici Univ, Istanbul, Turkey. [Cakir, A.; Cankocak, K.; Sen, S.; Vardarli, F. I.] Istanbul Tech Univ, Istanbul, Turkey. [Grynyov, B.] Natl Acad Sci Ukraine, Inst Scintillat Mat, Kharkov, Ukraine. [Levchuk, L.; Sorokin, P.] Kharkov Inst Phys & Technol, Natl Sci Ctr, Kharkov, Ukraine. [Aggleton, R.; Ball, F.; Beck, L.; Brooke, J. J.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Meng, Z.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Sakuma, T.; El Nasr-storey, S. Seif; Senkin, S.; Smith, D.; Smith, V. J.; Burns, D] Univ Bristol, Bristol, Avon, England. [Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Calligaris, L.; Cieri, D.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Williams, T.; Worm, S. D.] Rutherford Appleton Lab, Didcot, Oxon, England. [Baber, M.; Bainbridge, R.; Buchmuller, O.; Bundock, A.; Burton, D.; Casasso, S.; Citron, M.; Colling, D.; Corpe, L.; Dauncey, P.; Davies, G.; De Wit, A.; Della Negra, M.; Dunne, P.; Elwood, A.; Futyan, D.; Haddad, Y.; Hall, G.; Iles, G.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A. -M.; Malik, S.; Mastrolorenzo, L.; Nash, J.; Nikitenko, A.; Pela, J.; Penning, B.; Pesaresi, M.; Raymond, D. M.; Richards, A.; Rose, A.; Seez, C.; Tapper, A.; Uchida, K.; Acosta, M. Vazquez; Virdee, T.; Zenz, S. C.] Imperial Coll, London, England. [Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leslie, D.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.] Brunel Univ, Uxbridge, Middx, England. [Borzou, A.; Call, K.; Dittmann, J.; Hatakeyama, K.; Liu, H.; Pastika, N.] Baylor Univ, Waco, TX USA. [Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.] Univ Alabama, Tuscaloosa, AL USA. [Arcaro, D.; Avetisyan, A.; Bose, T.; Gastler, D.; Rankin, D.; Richardson, C.; Rohlf, J.; Sulak, L.; Zou, D.] Boston Univ, Boston, MA USA. [Alimena, J.; Benelli, G.; Berry, E.; Cutts, D.; Ferapontov, A.; Garabedian, A.; Hakala, J.; Heintz, U.; Jesus, O.; Landsberg, G.; Mao, Z.; Narain, M.; Piperov, S.; Sagir, S.; Syarif, R.] Brown Univ, Providence, RI USA. [Breedon, R.; Breto, G.; Sanchez, M. Calderon De La Barca; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Funk, G.; Gardner, M.; Ko, W.; Lander, R.; Mclean, C.; Mulhearn, M.; Pellett, D.; Pilot, J.; Ricci-Tam, F.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.] Univ Calif Davis, Davis, CA USA. [Cousins, R.; Everaerts, P.; Florent, A.; Hauser, J.; Ignatenko, M.; Saltzberg, D.; Takasugi, E.; Valuev, V.; Weber, M.] Univ Calif Los Angeles, Los Angeles, CA USA. [Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Hanson, G.; Heilman, J.; Paneva, M. Ivova; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Malberti, M.; Negrete, M. Olmedo; Shrinivas, A.; Wei, H.; Wimpenny, S.; Yates, B. R.] Univ Calif Riverside, Riverside, CA USA. [Branson, J. G.; Cerati, G. B.; Cittolin, S.; D'Agnolo, R. T.; Derdzinski, M.; Holzner, A.; Kelley, R.; Klein, D.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Tadel, M.; Vartak, A.; Wasserbaech, S.; Welke, C.; Wood, J.; Wuerthwein, F.; Yagil, A.; Della Porta, G. Zevi] Univ Calif San Diego, La Jolla, CA USA. [Bradmiller-Feld, J.; Campagnari, C.; Dishaw, A.; Dutta, V.; Flowers, K.; Sevilla, M. Franco; Geffert, P.; George, C.; Golf, F.; Gouskos, L.; Gran, J.; Incandela, J.; Mccoll, N.; Mullin, S. D.; Richman, J.; Stuart, D.; Suarez, I.; West, C.; Yoo, J.] Univ Calif Santa Barbara, Santa Barbara, CA USA. [Anderson, D.; Apresyan, A.; Bendavid, J.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Mott, A.; Newman, H. B.; Pena, C.; Spiropulu, M.; Vlimant, J. R.; Xie, S.; Zhu, R. Y.] CALTECH, Pasadena, CA USA. [Andrews, M. B.; Azzolini, V.; Calamba, A.; Carlson, B.; Ferguson, T.; Paulini, M.; Russ, J.; Sun, M.; Vogel, H.; Vorobiev, I.] Carnegie Mellon Univ, Pittsburgh, PA USA. [Cumalat, J. P.; Ford, W. T.; Gaz, A.; Jensen, F.; Johnson, A.; Krohn, M.; Mulholland, T.; Nauenberg, U.; Stenson, K.; Wagner, S. R.] Univ Colorado Boulder, Boulder, CO USA. [Alexander, J.; Chatterjee, A.; Chaves, J.; Chu, J.; Dittmer, S.; Eggert, N.; Mirman, N.; Kaufman, G. Nicolas; Patterson, J. R.; Rinkevicius, A.; Ryd, A.; Skinnari, L.; Soffi, L.; Sun, W.; Tan, S. M.; Teo, W. D.; Thompson, J.; Tucker, J.; Weng, Y.; Wittich, P.] Cornell Univ, Ithaca, NY USA. [Abdullin, S.; Albrow, M.; Apollinari, G.; Banerjee, S.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chle-bana, F.; Cihangir, S.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gottschalk, E.; Gray, L.; Green, D.; Gruenendahl, S.; Gutsche, O.; Hanlon, J.; Hare, D.; Harris, R. M.; Hasegawa, S.; Hirschauer, J.; Hu, Z.; Jayatilaka, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kreis, B.; Lammel, S.; Lewis, J.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, T.; De Sa, R. Lopes; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mrenna, S.; Nahn, S.; Newman-Holmes, C.; O'Dell, V.; Pedro, K.; Prokofyev, O.; Rakness, G.; Sexton-Kennedy, E.; Soha, A.; Spalding, W. J.; Spiegel, L.; Stoynev, S.; Strobbe, N.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vernieri, C.; Verzocchi, M.; Vidal, R.; Wang, M.; Weber, H. A.; Whitbeck, A.] Fermilab Natl Accelerator Lab, Batavia, IL USA. [Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Brinkerhoff, A.; Carnes, A.; Carver, M.; Curry, D.; Das, S.; Field, R. D.; Furic, I. K.; Konigsberg, J.; Korytov, A.; Kotov, K.; Ma, P.; Matchev, K.; Mei, H.; Milenovic, P.; Mitselmakher, G.; Rank, D.; Rossin, R.; Shchutska, L.; Snowball, M.; Sperka, D.; Terentyev, N.; Thomas, L.; Wang, J.; Wang, S.; Yelton, J.] Univ Florida, Gainesville, FL USA. [Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.] Florida Int Univ, Miami, FL USA. [Ackert, A.; Adams, J. R.; Adams, T.; Askew, A.; Bein, S.; Bochenek, J.; Diamond, B.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Khatiwada, A.; Prosper, H.; Weinberg, M.] Florida State Univ, Tallahassee, FL USA. [Baarmand, M. M.; Bhopatkar, V.; Colafranceschi, S.; Hohlmann, M.; Kalakhety, H.; Noonan, D.; Roy, T.; Yumiceva, F.] Florida Inst Technol, Melbourne, FL USA. [Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Kurt, P.; O'Brien, C.; Gonzalez, I. D. Sandoval; Turner, P.; Varelas, N.; Wu, Z.; Zakaria, M.; Zhang, J.] Univ Illinois, Chicago, IL USA. [Clarida, W.; Dilsiz, K.; Durgut, S.; Gandrajula, R. P.; Haytmyradov, M.; Khris-tenko, V.; Merlo, J. -P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Snyder, C.; Tiras, E.; Wetzel, J.; Yi, K.] Univ Iowa, Iowa City, IA USA. [Anderson, I.; Barnett, B. A.; Blumenfeld, B.; Cocoros, A.; Eminizer, N.; Fehling, D.; Feng, L.; Gritsan, A. V.; Maksimovic, P.; Osherson, M.; Roskes, J.; Sarica, U.; Swartz, M.; Xiao, M.; Xin, Y.; You, C.] Johns Hopkins Univ, Baltimore, MD USA. [Baringer, P.; Bean, A.; Bruner, C.; Castle, J.; Kenny, R. P., III; Kropivnitskaya, A.; Malek, M.; Mcbrayer, W.; Murray, M.; Sanders, S.; Stringer, R.; Wang, Q.] Univ Kansas, Lawrence, KS 66045 USA. [Ivanov, A.; Kaadze, K.; Khalil, S.; Makouski, M.; Maravin, Y.; Mohammadi, A.; Saini, L. K.; Skhirtladze, N.; Toda, S.] Kansas State Univ, Manhattan, KS 66506 USA. [Lange, D.; Rebassoo, F.; Wright, D.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Barone, L.; Ruiz-Jimeno, A.; Anelli, C.; Baden, A.; Belloni, A.; Calvert, B.; Ferraioli, C.; Gomez, J. A.; Hadley, N. J.; Jabeen, S.; Kellogg, R. G.; Kolberg, T.; Kunkle, J.; Lu, Y.; Mignerey, A. C.; Shin, Y. H.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.] Univ Maryland, College Pk, MD 20742 USA. [Wang, J.; Apyan, A.; Barbieri, R.; Baty, A.; Bi, R.; Bierwagen, K.; Brandt, S.; Busza, W.; Cali, I. A.; Demiragli, Z.; Di Matteo, L.; Ceballos, G. Gomez; Goncharov, M.; Gulhan, D.; Hsu, D.; Iiyama, Y.; Innocenti, G. M.; Klute, M.; Kovalskyi, D.; Krajczar, K.; Lai, Y. S.; Lee, Y. -J.; Levin, A.; Luckey, P. D.; Marini, A. C.; Mironov, C.; Narayanan, S.; Niu, X.; Paus, C.; Roland, C.; Roland, G.; Salfeld-Nebgen, J.; Stephans, G. S. F.; Sumorok, K.; Tatar, K.; Varma, M.; Velicanu, D.; Veverka, J.; Wang, T. W.; Wyslouch, B.; Yang, M.; Zhukova, V.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Benvenuti, A. C.; Dahmes, B.; Evans, A.; Finkel, A.; Gude, A.; Hansen, P.; Kalafut, S.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Lesko, Z.; Mans, J.; Nourbakhsh, S.; Ruckstuhl, N.; Rusack, R.; Tambe, N.; Turkewitz, J.] Univ Minnesota, Minneapolis, MN USA. [Acosta, J. G.; Oliveros, S.] Univ Mississippi, Oxford, MS USA. [Burgmeier, A.; Avdeeva, E.; Bartek, R.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Fangmeier, C.; Suarez, R. Gonzalez; Kamalieddin, R.; Knowlton, D.; Kravchenko, I.; Monroy, J.; Ratnikov, F.; Siado, J. E.; Snow, G. R.; Stieger, B.] Univ Nebraska Lincoln, Lincoln, NE USA. [Kumar, A.; George, C.; Alyari, M.; Dolen, J.; Godshalk, A.; Harrington, C.; Iashvili, I.; Kaisen, J.; Kharchilava, A.; Parker, A.; Rappoccio, S.; Roozbahani, B.] SUNY Buffalo, Buffalo, NY USA. [Zhang, J.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Hortiangtham, A.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; De Lima, R. Teixeira; Trocino, D.; Wang, R. -J.; Wood, D.; Zhang, J.] Northeastern Univ, Boston, MA 02115 USA. [Bhattacharya, S.; Bhattacharya, S.; Hahn, K. A.; Kubik, A.; Low, J. F.; Mucia, N.; Odell, N.; Pollack, B.; Schmitt, M. H.; Sung, K.; Trovato, M.; Velasco, M.] Northwestern Univ, Evanston, IL USA. [Dev, N.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Marinelli, N.; Meng, F.; Mueller, C.; Musienko, Y.; Planer, M.; Reinsvold, A.; Ruchti, R.; Rupprecht, N.; Smith, G.; Taroni, S.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.] Univ Notre Dame, Notre Dame, IN 46556 USA. [Liu, Y. F.; Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Hart, A.; Hill, C.; Hughes, R.; Ji, W.; Ling, T. Y.; Luo, W.; Puigh, D.; Rodenburg, M.; Winer, B. L.; Wulsin, H. W.] Ohio State Univ, Columbus, OH 43210 USA. [Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Koay, S. A.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Palmer, C.; Piroue, P.; Stickland, D.; Tully, C.; Zuranski, A.] Princeton Univ, Princeton, NJ 08544 USA. [Malik, S.; Malik, S.] Univ Puerto Rico, Mayaguez, PR USA. [Barker, A.; Barnes, V. E.; Benedetti, D.; Bortoletto, D.; Gutay, L.; Jha, M. K.; Jones, M.; Jung, A. W.; Jung, K.; Miller, D. H.; Neumeister, N.; Radburn-Smith, B. C.; Shi, X.; Shipsey, I.; Silvers, D.; Sun, J.; Svyatkovskiy, A.; Wang, F.; Xie, W.; Xu, L.] Purdue Univ, W Lafayette, IN 47907 USA. [Parashar, N.; Stupak, J.] Purdue Univ Calumet, Hammond, LA USA. [Adair, A.; Akgun, B.; Chen, Z.; Ecklund, K. M.; Geurts, F. J. M.; Guilbaud, M.; Li, W.; Michlin, B.; Northup, M.; Padley, B. P.; Redjimi, R.; Roberts, J.; Rorie, J.; Tu, Z.; Zabel, J.] Rice Univ, Houston, TX USA. [Betchart, B.; Bodek, A.; de Barbaro, P.; Demina, R.; Duh, Y. T.; Eshaq, Y.; Ferbel, T.; Galanti, M.; Garcia-Bellido, A.; Han, J.; Hindrichs, O.; Khukhunaishvili, A.; Lo, K. H.; Tan, P.; Verzetti, M.] Univ Rochester, Rochester, NY USA. [Chou, J. P.; Contreras-Campana, E.; Gershtein, Y.; Halkiadakis, E.; Heindl, M.; Hidas, D.; Hughes, E.; Kaplan, S.; Elayavalli, R. Kunnawalkam; Lath, A.; Nash, K.; Saka, H.; Salur, S.; Schnetzer, S.; Sheffield, D.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.] Rutgers State Univ, Piscataway, NJ USA. [Foerster, M.; Heideman, J.; Riley, G.; Spanier, S.; Thapa, K.] Univ Tennessee, Knoxville, TN USA. [Delgado Peris, A.; Rose, A.; Bouhali, O.; Hernandez, A. Castaneda; Celik, A.; Dalchenko, M.; De Mattia, M.; Dildick, S.; Eusebi, R.; Gilmore, J.; Huang, T.; Kamon, T.; Krutelyov, V.; Mueller, R.; Osipenkov, I.; Pakhotin, Y.; Patel, R.; Perloff, A.; Pernie, L.; Rathjens, D.; Rose, A.; Safonov, A.; Tatarinov, A.; Ulmer, K. A.] Texas A&M Univ, College Stn, TX USA. [Wang, Z.; Lee, S. W.; Akchurin, N.; Cowden, C.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Kunori, S.; Lamichhane, K.; Lee, S. W.; Libeiro, T.; Undleeb, S.; Volobouev, I.; Wang, Z.] Texas Tech Univ, Lubbock, TX 79409 USA. [Mao, Y.; Xu, Z.; Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Janjam, R.; Johns, W.; Maguire, C.; Mao, Y.; Melo, A.; Ni, H.; Sheldon, P.; Tuo, S.; Velkovska, J.] Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. [Arenton, M. W.; Barria, P.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Li, H.; Neu, C.; Sinthuprasith, T.; Sun, X.; Wang, Y.; Wolfe, E.; Xia, F.] Univ Virginia, Charlottesville, VA USA. [Clarke, C.; Harr, R.; Karchin, P. E.; Don, C. Kottachchi Kankanamge; Lamichhane, P.; Sturdy, J.] Wayne State Univ, Detroit, MI USA. [Belknap, D. A.; Carlsmith, D.; Dasu, S.; Dodd, L.; Duric, S.; Gomber, B.; Grothe, M.; Herndon, M.; Herve, A.; Klabbers, P.; Lanaro, A.; Levine, A.; Long, K.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ruggles, T.; Sarangi, T.; Savin, A.; Sharma, A.; Smith, N.; Smith, W. H.; Taylor, D.; Verwilligen, P.; Woods, N.] Univ Wisconsin Madison, Madison, WI USA. [Fruehwirth, R.; Jeitler, M.; Krammer, M.; Schieck, J.; Wulz, C. -E.; Abdulsalam, A.] Vienna Univ Technol, Vienna, Austria. [Zhang, F.] Peking Univ, State Key Lab Nucl Phys & Technol, Beijing, Peoples R China. [Beluffi, C.] Univ Haute Alsace Mulhouse, Univ Strasbourg, CNRS, IN2P3,Inst Pluridisciplinaire Hubert Curien, Strasbourg, France. [Chinellato, J.; Tonelli Manganote, E. J.] Univ Estadual Campinas, Campinas, SP, Brazil. [Moon, C. S.] IN2P3, CNRS, Paris, France. [Fang, W.] Univ Libre Bruxelles, Brussels, Belgium. [Benucci, L.; Cimmino, A.; Dobur, D.; Fagot, A.; Garcia, G.; Gul, M.; Mccartin, J.; Rios, A. A. Ocampo; Poyraz, D.; Ryckbosch, D.; Sigamani, M.; Yazgan, E.; Hernandez, A. Castaneda] IN2P3, CNRS, Ecole Polytech, Lab Leprince Ringuet, Palaiseau, France. [Basegmez, S.; Bondu, O.; Brochet, S.; Bruno, G.; Caudron, A.; Ceard, L.; De Visscher, S.; Delaere, C.; Delcourt, M.; Favart, D.; Forthomme, L.; Giammanco, A.; Jafari, A.; Jez, P.; Komm, M.; Lemaitre, V.; Mertens, A.; Musich, M.; Nuttens, C.; Piotrzkowski, K.; Quertenmont, L.; Selvaggi, M.; Marono, M. Vidal; Finger, M.; Finger, M., Jr.; Khvedelidze, A.; Tsamalaidze, Z.] Joint Inst Nucl Res, Dubna, Russia. [Beliy, N.; Hammad, G. H.; Elgammal, S.; Salama, E.] British Univ Egypt, Cairo, Egypt. [Alves, F. L.; Alves, G. A.; Brito, L.; Correa Martins Junior, M.; Hamer, M.; Hensel, C.; Moraes, A.; Mohamed, A.; Abdulsalam, A.] Zewail City Sci & Technol, Zewail, Egypt. [Belchior Batista Das Chagas, E.; Carvalho, W.; Custodio, A.; Da Costa, E. M.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Huertas Guativa, L. M.; Malbouisson, H.; Matos Figueiredo, D.; Mora Herrera, C.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santoro, A.; Sznajder, A.; Vilela Pereira, A.; Salama, E.; Rauco, G.] Ain Shams Univ, Cairo, Egypt. [Ahuja, S.; Bernardes, C. A.; Santos, A. De Souza; Dogra, S.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Romero Abad, D.; Ruiz Vargas, J. C.; Agram, J. -L.] Univ Haute Alsace, Mulhouse, France. [Aleksandrov, A.; Hadjiiska, R.; Iaydjiev, P.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Vu-tova, M.; Stahl, A.; Pantaleo, F.; Hartmann, F.; Kornmayer, A.; Mohanty, A. K.; Silvestris, L.; Battilana, C.; Tosi, N.; Viliani, L.; Primavera, F.; Manzoni, R. A.; Di Guida, S.; Meola, S.; Paolucci, P.; Azzi, P.; Dall'Osso, M.; Pazzini, J.; Zucchetta, A.; Azzurri, P.; D'imperio, G.; Del Re, D.; Arcidiacono, R.; Virdee, T.] European Org Nucl Res, CERN, Geneva, Switzerland. [Dimitrov, A.; Glushkov, I.; Litov, L.; Pavlov, B.; Petkov, P.; Popov, A.; Zhukov, V.; Katkov, I.] Lomonosov Moscow State Univ, Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Borras, K.] Rhein Westfal TH Aachen, Phys Inst A 3, Aachen, Germany. [Ahmad, M.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Chen, M.; Cheng, T.; Du, R.; Jiang, C. H.; Leggat, D.; Romeo, F.; Shaheen, S. M.; Spiezia, A.; Tao, J.; Wang, C.; Wang, Z.; Zhang, H.; Gallo, E.] Univ Hamburg, Hamburg, Germany. [Asawatangtrakuldee, C.; Ban, Y.; Li, Q.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Xu, Z.; Hempel, M.; Karacheban, O.; Lohmann, W.] Brandenburg Tech Univ Cottbus, Cottbus, Germany. [Avila, C.; Cabrera, A.; Chaparro Sierra, L. F.; Florez, C.; Gomez, J. P.; Gomez Moreno, B.; Sanabria, J. C.; Horvath, D.] Inst Nucl Res ATOMKI, Debrecen, Hungary. [Godinovic, N.; Lelas, D.; Puljak, I.; Ribeiro Cipriano, P. M.; Abdulsalam, A.; Vesztergombi, G.; Bartok, M.; Veres, G. I.] Eotvos Lorand Univ, MTA ELTE Lendulet CMS Particle & Nucl Phys Grp, Budapest, Hungary. [Antunovic, Z.; Kovac, M.; Karancsi, J.] Univ Debrecen, Debrecen, Hungary. [Brigljevic, V.; Ferencek, D.; Kadija, K.; Luetic, J.; Micanovic, S.; Sudic, L.; Choudhury, S.] Inst Sci Educ & Res, Bhopal, India. [Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Rykaczewski, H.; Bhowmik, S.; Maity, M.; Sarkar, T.] Visva Bharati Univ, Santini Ketan, W Bengal, India. [Gurtu, A.] King Abdulaziz Univ, Jeddah, Saudi Arabia. [Carrera Jarrin, E.; Wickramage, N.] Univ Ruhuna, Matara, Sri Lanka. [Awad, A.; Etesami, S. M.] Isfahan Univ Technol, Esfahan, Iran. [Calpas, B.; Kadastik, M.; Murumaa, M.; Perrini, L.; Raidal, M.; Tiko, A.; Veelken, C.; Fahim, A.] Univ Tehran, Dept Engn Sci, Tehran, Iran. [Eerola, P.; Pekkanen, J.; Voutilainen, M.; Safarzadeh, B.] Islamic Azad Univ, Sci & Res Branch, Plasma Phys Res Ctr, Tehran, Iran. [Harkonen, J.; Karimaki, V.; Kinnunen, R.; Lampen, T.; Lassila-Perini, K.; Lehti, S.; Linden, T.; Luukka, P.; Peltola, T.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Maron, G.] INFN, Lab Nazl Legnaro, Legnaro, Italy. [Talvitie, J.; Tuuva, T.; Androsov, K.; Ciocci, M. A.; Grippo, M. T.] Univ Siena, Siena, Italy. [Besancon, M.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Favaro, C.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; de Monchenault, G. Hamel; Jarry, P.; Locci, E.; Machet, M.; Malcles, J.; Rander, J.; Rosowsky, A.; Titov, M.; Zghiche, A.; Savoy-Navarro, A.] Purdue Univ, W Lafayette, IN 47907 USA. [Abdulsalam, A.; Antropov, I.; Baffioni, S.; Beaudette, F.; Busson, P.; Cadamuro, L.; Chapon, E.; Charlot, C.; Davignon, O.; de Cassagnac, R. Granier; Jo, M.; Lisniak, S.; Mine, P.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Ortona, G.; Paganini, P.; Pigard, P.; Regnard, S.; Salerno, R.; Sirois, Y.; Strebler, T.; Yilmaz, Y.; Zabi, A.; Kim, T. J.] Hanyang Univ, Seoul, South Korea. [Andrea, J.; Aubin, A.; Bloch, D.; Brom, J. -M.; Buttignol, M.; Chabert, E. C.; Chanon, N.; Collard, C.; Conte, E.; Coubez, X.; Fontaine, J. -C.; Gele, D.; Goerlach, U.; Goetzmann, C.; Le Bihan, A. -C.; Merlin, J. A.; Skovpen, K.; Van Hove, P.; Ali, M. A. B. Md] Int Islamic Univ Malaysia, Kuala Lumpur, Malaysia. [Gadrat, S.; Idris, F. Mohamad] MOSTI, Malaysian Nucl Agcy, Kajang, Malaysia. [Beauceron, S.; Bernet, C.; Boudoul, G.; Bouvier, E.; Montoya, C. A. Carrillo; Chierici, R.; Contardo, D.; Courbon, B.; Depasse, P.; El Mamouni, H.; Fan, J.; Fay, J.; Gascon, S.; Gouze-vitch, M.; Ille, B.; Lagarde, F.; Laktineh, I. B.; Lethuillier, M.; Mirabito, L.; Pequegnot, A. L.; Perries, S.; Alvarez, J. D. Ruiz; Sabes, D.; Sordini, V.; Vander Donckt, M.; Verdier, P.; Viret, S.; Heredia-De La Cruz, I.] Consejo Nacl Ciencia & Technol, Mexico City, DF, Mexico. [Byszuk, A.; Zagozdzinska, A.] Warsaw Univ Technol, Inst Elect Syst, Warsaw, Poland. [Matveev, V.; Musienko, Y.] Inst Nucl Res, Moscow, Russia. [Autermann, C.; Beranek, S.; Feld, L.; Heister, A.; Kiesel, M. K.; Klein, K.; Lipinski, M.; Ostapchuk, A.; Preuten, M.; Raupach, F.; Schael, S.; Schulte, J. F.; Verlage, T.; Weber, H.; Matveev, V.; Azarkin, M.; Dremin, I.; Leonidov, A.] Natl Res Nucl Univ, Moscow Engn Phys Inst MEPhI, Moscow, Russia. [Ata, M.; Brodski, M.; Dietz-Laursonn, E.; Duchardt, D.; Endres, M.; Erdmann, M.; Erdweg, S.; Esch, T.; Fischer, R.; Gueth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Knutzen, S.; Merschmeyer, M.; Meyer, A.; Millet, P.; Mukherjee, S.; Olschewski, M.; Padeken, K.; Papacz, P.; Pook, T.; Radziej, M.; Reithler, H.; Rieger, M.; Scheuch, F.; Sonnenschein, L.; Teyssier, D.; Thueer, S.; Kim, V.] St Petersburg State Polytech Univ, St Petersburg, Russia. [Cherepanov, V.; Erdogan, Y.; Fluegge, G.; Geenen, H.; Geisler, M.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuensken, A.; Lingemann, J.; Nehrkorn, A.; Nowack, A.; Nugent, I. M.; Pistone, C.; Pooth, O.; Kuznetsova, E.] Univ Florida, Gainesville, FL USA. [Martin, M. Aldaya; Asin, I.; Beernaert, K.; Behnke, O.; Behrens, U.; Burgmeier, A.; Campbell, A.; Contreras-Campana, C.; Costanza, F.; Pardos, C. Diez; Dolinska, G.; Dooling, S.; Eckerlin, G.; Eckstein, D.; Eichhorn, T.; Garcia, J. Garay; Geiser, A.; Gizhko, A.; Gunnellini, P.; Harb, A.; Hauk, J.; Jung, H.; Kalogeropoulos, A.; Kasemann, M.; Katsas, P.; Kieseler, J.; Kleinwort, C.; Korol, I.; Lange, W.; Leonard, J.; Lipka, K.; Lobanov, A.; Mankel, R.; Melzer-Pellmann, I. -A.; Meyer, A. B.; Mittag, G.; Mnich, J.; Mussgiller, A.; Ntomari, E.; Pitzl, D.; Placakyte, R.; Raspereza, A.; Roland, B.; Sahin, M. Oe.; Saxena, P.; Schoerner-Sadenius, T.; Seitz, C.; Spannagel, S.; Stefaniuk, N.; Trippkewitz, K. D.; Van Onsem, G. P.; Walsh, R.; Wissing, C.; Dubinin, M.] CALTECH, Pasadena, CA 91125 USA. [Blobel, V.; Vignali, M. Centis; Draeger, A. R.; Dreyer, T.; Erfle, J.; Garutti, E.; Goebel, K.; Gonzalez, D.; Goerner, M.; Haller, J.; Hoffmann, M.; Hoeing, R. S.; Junkes, A.; Klanner, R.; Kogler, R.; Kovalchuk, N.; Lapsien, T.; Lenz, T.; Marchesini, I.; Marconi, D.; Meyer, M.; Niedziela, M.; Nowatschin, D.; Ott, J.; Peiffer, T.; Perieanu, A.; Pietsch, N.; Poehlsen, J.; Sander, C.; Scharf, C.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Schumann, S.; Schwandt, J.; Stadie, H.; Steinbrueck, G.; Stober, F. M.; Tholen, H.; Troendle, D.; Usai, E.; Vanelderen, L.; Vanhoefer, A.; Vormwald, B.; Adzic, P.] Univ Belgrade, Fac Phys, Belgrade, Serbia. [Barth, C.; Baus, C.; Berger, J.; Boeser, C.; Butz, E.; Chwalek, T.; Colombo, F.; De Boer, W.; Descroix, A.; Dierlamm, A.; Fink, S.; Frensch, F.; Friese, R.; Giffels, M.; Gilbert, A.; Haitz, D.; Heindl, S. M.; Husemann, U.; Pardo, P. Lobelle; Maier, B.; Mildner, H.; Mozer, M. U.; Mueller, T.; Mueller, Th.; Plagge, M.; Quast, G.; Rabbertz, K.; Roecker, S.; Roscher, F.; Schroeder, M.; Sieber, G.; Simonis, H. J.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weber, M.; Weiler, T.; Williamson, S.; Woehrmann, C.; Wolf, R.] INFN Sez Roma, Rome, Italy. [Barth, C.; Baus, C.; Berger, J.; Boeser, C.; Butz, E.; Chwalek, T.; Colombo, F.; De Boer, W.; Descroix, A.; Dierlamm, A.; Fink, S.; Frensch, F.; Friese, R.; Giffels, M.; Gilbert, A.; Haitz, D.; Heindl, S. M.; Husemann, U.; Pardo, P. Lobelle; Maier, B.; Mildner, H.; Mozer, M. U.; Mueller, T.; Mueller, Th.; Plagge, M.; Quast, G.; Rabbertz, K.; Roecker, S.; Roscher, F.; Schroeder, M.; Sieber, G.; Simonis, H. J.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weber, M.; Weiler, T.; Williamson, S.; Woehrmann, C.; Wolf, R.] Univ Roma, Rome, Italy. [Anagnostou, G.; Daskalakis, G.; Geralis, T.; Giakoumopoulou, V. A.; Kyriakis, A.; Loukas, D.; Psallidas, A.; Topsis-Giotis, I.] Natl Tech Univ Athens, Athens, Greece. [Agapitos, A.; Kesisoglou, S.; Panagiotou, A.; Saoulidou, N.; Tziaferi, E.; Rolandi, G.] INFN, Scuola Normale & Sez, Pisa, Italy. [Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Loukas, N.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Strologas, J.; Sphicas, P.] Univ Athens, Athens, Greece. [Filipovic, N.] Riga Tech Univ, Riga, Latvia. [Bencze, G.; Hajdu, C.; Hidas, P.; Sikler, F.; Veszpremi, V.; Zsigmond, A. J.; Starodumov, A.; Nikitenko, A.] Inst Theoret & Expt Phys, Moscow, Russia. [Beni, N.; Czellar, S.; Molnar, J.; Szillasi, Z.; Amsler, C.] Albert Einstein Ctr Fundamental Phys, Bern, Switzerland. [Makovec, A.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Bakirci, M. N.; Topakli, H.] Gaziosmanpasa Univ, Tokat, Turkey. [Mal, P.; Mandal, K.; Nayak, A.; Sahoo, D. K.; Sahoo, N.; Swain, S. K.; Cerci, S.; Cerci, D. Sunar] Adiyaman Univ, Adiyaman, Turkey. [Bansal, S.; Beri, S. B.; Bhatnagar, V.; Chawla, R.; Dhingra, N.; Gupta, R.; Bhawandeep, U.; Kalsi, A. K.; Kaur, A.; Kaur, M.; Kumar, R.; Mehta, A.; Mittal, M.; Singh, J. B.; Walia, G.; Kangal, E. E.] Mersin Univ, Mersin, Turkey. [Kumar, Ashok; Bhardwaj, A.; Choudhary, B. C.; Garg, R. B.; Keshri, S.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Nishu, N.; Ranjan, K.; Sharma, R.; Sharma, V.; Onengut, G.] Cag Univ, Mersin, Turkey. [Bhattacharya, R.; Bhattacharya, S.; Chatterjee, K.; Dey, S.; Dutta, S.; Ghosh, S.; Majum-dar, N.; Modak, A.; Mondal, K.; Mukhopadhyay, S.; Nandan, S.; Purohit, A.; Roy, A.; Roy, D.; Chowdhury, S. Roy; Sarkar, S.; Sharan, M.; Ozdemir, K.] Piri Reis Univ, Istanbul, Turkey. [Chudasama, R.; Dutta, D.; Jha, V.; Kumar, V.; Pant, L. M.; Shukla, P.; Topkar, A.; Isildak, B.] Ozyegin Univ, Istanbul, Turkey. [Aziz, T.; Banerjee, S.; Chatterjee, R. M.; Dewanjee, R. K.; Dugad, S.; Gan-guly, S.; Ghosh, S.; Guchait, M.; Jain, Sa.; Kole, G.; Kumar, S.; Mahakud, B.; Majumder, G.; Mazumdar, K.; Mitra, S.; Mohanty, G. B.; Parida, B.; Sur, N.; Sutar, B.; Karapinar, G.] Izmir Inst Technol, Izmir, Turkey. [Chauhan, S.; Dube, S.; Kapoor, A.; Kothekar, K.; Rane, A.; Sharma, S.; Kaya, M.] Marmara Univ, Istanbul, Turkey. [Bakhshiansohi, H.; Behnamian, H.; Khakzad, M.; Najafabadi, M. Mo-hammadi; Naseri, M.; Mehdiabadi, S. Paktinat; Hosseinabadi, F. Rezaei; Zeinali, M.; Kaya, O.] Kafkas Univ, Kars, Turkey. [Felcini, M.; Grunewald, M.; Yetkin, E. A.] Istanbul Bilgi Univ, Istanbul, Turkey. [Abbrescia, M.; Calabria, C.; Caputo, C.; Colaleo, A.; Creanza, D.; Cristella, L.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Ranieri, A.; Selvaggi, G.; Venditti, R.; Yetkin, T.] Yildiz Tech Univ, Istanbul, Turkey. [Abbiendi, G.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Sen, S.] Hacettepe Univ, Ankara, Turkey. [Cappello, G.; Chiorboli, M.; Costa, S.; Di Mattia, A.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.; Newbold, D. M.; Lucas, R.] Rutherford Appleton Lab, Didcot, Oxon, England. [Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Belyaev, A.] Univ Southampton, Sch Phys & Astron, Southampton, Hants, England. [Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Acosta, M. Vazquez] Inst Astrofis Canarias, San Cristobal la Laguna, Spain. [Calvelli, V.; Ferro, F.; Lo Vetere, M.; Monge, M. R.; Robutti, E.; Tosi, S.; Wasserbaech, S.] Utah Valley Univ, Orem, UT USA. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Pigazzini, S.; Ragazzi, S.; Redaelli, N.; de Fatis, T. Tabarelli; Milenovic, P.] Univ Belgrade, Fac Phys, Belgrade, Serbia. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Pigazzini, S.; Ragazzi, S.; Redaelli, N.; de Fatis, T. Tabarelli; Milenovic, P.] Vinca Inst Nucl, Belgrade, Serbia. [Buontempo, S.; Cavallo, N.; Esposito, M.; Fabozzi, F.; Iorio, A. O. M.; Lanza, G.; Lista, L.; Merola, M.; Sciacca, C.; Thyssen, F.; Colafranceschi, S.] Univ Roma, Fac Ingn, Rome, Italy. [Bacchetta, N.; Benato, L.; Bisello, D.; Boletti, A.; Branca, A.; Carlin, R.; Checchia, P.; Dorigo, T.; Dosselli, U.; Gasparini, F.; Gasparini, U.; Gozzelino, A.; Kanishchev, K.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Ventura, S.; Zanetti, M.; Zotto, P.; Bilki, B.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Braghieri, A.; Magnani, A.; Montagna, P.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vai, I.; Vitulo, P.; Mermerkaya, H.] Erzincan Univ, Erzincan, Turkey. [Solestizi, L. Alunni; Bilei, G. M.; Ciangottini, D.; Fano, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.; Ozok, F.] Mimar Sinan Univ, Istanbul, Turkey. [Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Dell'Orso, R.; Donato, S.; Fedi, G.; Foa, L.; Giassi, A.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Bouhali, O.; Hernandez, A. Castaneda] Texas A&M Univ Qatar, Doha, Qatar. [Barone, L.; Cavallari, F.; Diemoz, M.; Gelli, S.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Organtini, G.; Paramatti, R.; Preiato, F.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.; Kamon, T.] Kyungpook Natl Univ, Daegu, South Korea. RP Khachatryan, V (reprint author), Yerevan Phys Inst, Yerevan, Armenia. RI Della Ricca, Giuseppe/B-6826-2013; Lokhtin, Igor/D-7004-2012 OI Della Ricca, Giuseppe/0000-0003-2831-6982; FU Marie-Curie programme (European Union); European Research Council (European Union); EPLANET (European Union); Leventis Foundation; A. P. Sloan Foundation; Alexander von Humboldt Foundation; Belgian Federal Science Policy Office; Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; Council of Science and Industrial Research, India; HOMING PLUS programme of the Foundation for Polish Science - European Union, Regional Development Fund; Mobility Plus programme of the Ministry of Science and Higher Education; OPUS programme of the National Science Center (Poland) [2014/13/B/ST2/02543]; National Science Center (Poland) [Sonata-bis DEC-2012/07/E/ST2/01406]; Kyungpook National University Research Fund (Republic of Korea); Thalis programme - EU-ESF; Aristeia programme - EU-ESF; Greek NSRF; National Priorities Research Program by Qatar National Research Fund; Programa Clarin-COFUND del Principado de Asturias; Rachadapisek Sompot Fund for Postdoctoral Fellowship, Chulalongkorn University (Thailand); Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); Welch Foundation [C-1845] FX Individuals have received support from the Marie-Curie programme and the European Research Council and EPLANET (European Union); the Leventis Foundation; the A. P. Sloan Foundation; the Alexander von Humboldt Foundation; the Belgian Federal Science Policy Office; the Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); the Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); the Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; the Council of Science and Industrial Research, India; the HOMING PLUS programme of the Foundation for Polish Science, cofinanced from European Union, Regional Development Fund, the Mobility Plus programme of the Ministry of Science and Higher Education, the OPUS programme contract 2014/13/B/ST2/02543 and contract Sonata-bis DEC-2012/07/E/ST2/01406 of the National Science Center (Poland); Kyungpook National University Research Fund (2014) (Republic of Korea); the Thalis and Aristeia programmes cofinanced by EU-ESF and the Greek NSRF; the National Priorities Research Program by Qatar National Research Fund; the Programa Clarin-COFUND del Principado de Asturias; the Rachadapisek Sompot Fund for Postdoctoral Fellowship, Chulalongkorn University and the Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); and the Welch Foundation, contract C-1845. NR 60 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 20 PY 2017 IS 2 AR 096 DI 10.1007/JHEP02(2017)096 PG 44 WC Physics, Particles & Fields SC Physics GA EP8TK UT WOS:000397647500001 ER PT J AU Ackermann, M Ajello, M Albert, A Baldini, L Ballet, J Barbiellini, G Bastieri, D Bellazzini, R Bissaldi, E Bloom, ED Bonino, R Bottacini, E Brandt, TJ Bregeon, J Bruel, P Buehler, R Cameron, RA Caputo, R Caragiulo, M Caraveo, PA Cavazzuti, E Cecchi, C Charles, E Chekhtman, A Chiaro, G Ciprini, S Costanza, F Cutini, S D'Ammando, F de Palma, F Desiante, R Digel, SW Di Lalla, N Di Mauro, M Di Venere, L Favuzzi, C Funk, S Fusco, P Gargano, F Giglietto, N Giordano, F Giroletti, M Glanzman, T Green, D Grenier, IA Guillemot, L Guiriec, S Hayashi, K Hou, X Johannesson, G Kamae, T Knodlseder, J Kong, AKH Kuss, M La Mura, G Larsson, S Latronico, L Li, J Longo, F Loparco, F Lubrano, P Maldera, S Malyshev, D Manfreda, A Martin, P Mazziotta, MN Michelson, PF Mirabal, N Mitthumsiri, W Mizuno, T Monzani, ME Morselli, A Moskalenko, IV Negro, M Nuss, E Ohsugi, T Omodei, N Orlando, E Ormes, JF Paneque, D Persic, M Pesce-Rollins, M Piron, F Porter, TA Principe, G Raino, S Rando, R Razzano, M Reimer, O Sanchez-Conde, M Sgro, C Simone, D Siskind, EJ Spada, F Spandre, G Spinelli, P Tanaka, K Tibaldo, L Torres, DF Troja, E Uchiyama, Y Wang, JC Wood, KS Wood, M Zaharijas, G Zhou, M AF Ackermann, M. Ajello, M. Albert, A. Baldini, L. Ballet, J. Barbiellini, G. Bastieri, D. Bellazzini, R. Bissaldi, E. Bloom, E. D. Bonino, R. Bottacini, E. Brandt, T. J. Bregeon, J. Bruel, P. Buehler, R. Cameron, R. A. Caputo, R. Caragiulo, M. Caraveo, P. A. Cavazzuti, E. Cecchi, C. Charles, E. Chekhtman, A. Chiaro, G. Ciprini, S. Costanza, F. Cutini, S. D'Ammando, F. de Palma, F. Desiante, R. Digel, S. W. Di Lalla, N. Di Mauro, M. Di Venere, L. Favuzzi, C. Funk, S. Fusco, P. Gargano, F. Giglietto, N. Giordano, F. Giroletti, M. Glanzman, T. Green, D. Grenier, I. A. Guillemot, L. Guiriec, S. Hayashi, K. Hou, X. Johannesson, G. Kamae, T. Knodlseder, J. Kong, A. K. H. Kuss, M. La Mura, G. Larsson, S. Latronico, L. Li, J. Longo, F. Loparco, F. Lubrano, P. Maldera, S. Malyshev, D. Manfreda, A. Martin, P. Mazziotta, M. N. Michelson, P. F. Mirabal, N. Mitthumsiri, W. Mizuno, T. Monzani, M. E. Morselli, A. Moskalenko, I. V. Negro, M. Nuss, E. Ohsugi, T. Omodei, N. Orlando, E. Ormes, J. F. Paneque, D. Persic, M. Pesce-Rollins, M. Piron, F. Porter, T. A. Principe, G. Raino, S. Rando, R. Razzano, M. Reimer, O. Sanchez-Conde, M. Sgro, C. Simone, D. Siskind, E. J. Spada, F. Spandre, G. Spinelli, P. Tanaka, K. Tibaldo, L. Torres, D. F. Troja, E. Uchiyama, Y. Wang, J. C. Wood, K. S. Wood, M. Zaharijas, G. Zhou, M. TI Observations of M31 and M33 with the Fermi Large Area Telescope: A Galactic Center Excess in Andromeda? SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmic rays; gamma rays: galaxies; Local Group ID LARGE-MAGELLANIC-CLOUD; STAR-FORMING GALAXIES; GAMMA-RAY EMISSION; LOCAL GROUP GALAXIES; HERSCHEL EXPLOITATION; GLOBULAR-CLUSTERS; STELLAR MASS; DARK-MATTER; COSMIC-RAYS; ATOMIC GAS AB The Fermi Large Area Telescope (LAT) has opened the way for comparative studies of cosmic rays (CRs) and high-energy objects in the Milky Way (MW) and in other, external, star-forming galaxies. Using 2 yr of observations with the Fermi LAT, Local Group galaxy M31 was detected as a marginally extended gamma-ray source, while only an upper limit has been derived for the other nearby galaxy M33. We revisited the gamma-ray emission in the direction of M31 and M33 using more than 7 yr of LAT Pass 8 data in the energy range 0.1-100 GeV, presenting detailed morphological and spectral analyses. M33 remains undetected, and we computed an upper limit of 2.0 x 10(-12) erg cm(-2) s(-1) on the 0.1-100 GeV energy flux (95% confidence level). This revised upper limit remains consistent with the observed correlation between gamma-ray luminosity and star formation rate tracers and implies an average CR density in M33 that is at most half of that of the MW. M31 is detected with a significance of nearly 10 sigma. Its spectrum is consistent with a power law with photon index Gamma = 2.4 +/- 0.1(stat) (vertical bar) (syst) and a 0.1-100 GeV energy flux of (5.6 +/- 0.6(stat vertical bar syst)) x 10(-12) erg cm(-1) s(-1). M31 is detected to be extended with a 4 sigma significance. The spatial distribution of the emission is consistent with a uniform-brightness disk with a radius of 0 degrees.4 and no offset from the center of the galaxy, but nonuniform intensity distributions cannot be excluded. The flux from M31 appears confined to the inner regions of the galaxy and does not fill the disk of the galaxy or extend far from it. The gamma-ray signal is not correlated with regions rich in gas or star formation activity, which suggests that the emission is not interstellar in origin, unless the energetic particles radiating in gamma rays do not originate in recent star formation. Alternative and nonexclusive interpretations are that the emission results from a population of millisecond pulsars dispersed in the bulge and disk of M31 by disrupted globular clusters or from the decay or annihilation of dark matter particles, similar to what has been proposed to account for the so-called Galactic center excess found in Fermi-LAT observations of the MW. C1 [Ackermann, M.; Buehler, R.] Deutsch Elektronen Synchrotron DESY, D-15738 Zeuthen, Germany. [Ajello, M.] Clemson Univ, Dept Phys & Astron, Kinard Lab Phys, Clemson, SC 29634 USA. [Albert, A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Baldini, L.; Di Lalla, N.; Manfreda, A.] Univ Pisa, I-56127 Pisa, Italy. [Baldini, L.; Di Lalla, N.; Manfreda, A.] Ist Nazl Fis Nucl, Sez Pisa, I-56127 Pisa, Italy. [Ballet, J.; Grenier, I. A.] Univ Paris Diderot, CEA Saclay, Serv Astrophys, Lab AIM,CEA IRFU,CNRS, F-91191 Gif Sur Yvette, France. [Barbiellini, G.; Longo, F.; Persic, M.] Ist Nazl Fis Nucl, Sez Trieste, I-34127 Trieste, Italy. [Barbiellini, G.; Longo, F.] Univ Trieste, Dipartimento Fis, I-34127 Trieste, Italy. [Bastieri, D.; Rando, R.] Ist Nazl Fis Nucl, Sez Padova, I-35131 Padua, Italy. [Bastieri, D.; Chiaro, G.; La Mura, G.; Rando, R.] Univ Padua, Dipartimento Fis & Astron G Galilei, I-35131 Padua, Italy. [Bellazzini, R.; Kuss, M.; Pesce-Rollins, M.; Razzano, M.; Sgro, C.; Spada, F.; Spandre, G.] Ist Nazl Fis Nucl, Sez Pisa, I-56127 Pisa, Italy. [Bissaldi, E.; Caragiulo, M.; Costanza, F.; de Palma, F.; Di Venere, L.; Favuzzi, C.; Fusco, P.; Gargano, F.; Giglietto, N.; Giordano, F.; Loparco, F.; Mazziotta, M. N.; Raino, S.; Simone, D.; Spinelli, P.] Ist Nazl Fis Nucl, Sez Bari, I-70126 Bari, Italy. [Bloom, E. D.; Bottacini, E.; Cameron, R. A.; Charles, E.; Digel, S. W.; Di Mauro, M.; Glanzman, T.; Michelson, P. F.; Monzani, M. E.; Moskalenko, I. V.; Omodei, N.; Orlando, E.; Porter, T. A.; Reimer, O.; Wood, M.] Stanford Univ, Dept Phys, Kavli Inst Particle Astrophys & Cosmol, WW Hansen Expt Phys Lab, Stanford, CA 94305 USA. [Bloom, E. D.; Bottacini, E.; Cameron, R. A.; Charles, E.; Digel, S. W.; Di Mauro, M.; Glanzman, T.; Michelson, P. F.; Monzani, M. E.; Moskalenko, I. V.; Omodei, N.; Orlando, E.; Porter, T. A.; Reimer, O.; Wood, M.] Stanford Univ, SLAC Natl Accelerator Lab, Stanford, CA 94305 USA. [Bonino, R.; Desiante, R.; Latronico, L.; Maldera, S.; Negro, M.] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy. [Bonino, R.; Negro, M.] Univ Turin, Dipartimento Fis, I-10125 Turin, Italy. [Brandt, T. J.; Green, D.; Guiriec, S.; Mirabal, N.; Troja, E.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Bregeon, J.; Nuss, E.; Piron, F.] Univ Montpellier, CNRS, IN2P3, Lab Univers & Particules Montpellier, F-34095 Montpellier, France. [Bruel, P.] Ecole Polytech, CNRS, IN2P3, Lab Leprince Ringuet, F-91128 Palaiseau, France. 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[D'Ammando, F.; Giroletti, M.] INAF Ist Radioastron, I-40129 Bologna, Italy. [D'Ammando, F.] Univ Bologna, Dipartimento Astron, I-40127 Bologna, Italy. [de Palma, F.] Univ Telemat Pegaso, Piazza Trieste & Trento 48, I-80132 Naples, Italy. [Desiante, R.] Univ Udine, I-33100 Udine, Italy. [Funk, S.; Malyshev, D.; Principe, G.] Erlangen Ctr Astroparticle Phys, D-91058 Erlangen, Germany. [Green, D.; Troja, E.] Univ Maryland, Dept Phys, College Pk, MD 20742 USA. [Green, D.; Troja, E.] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Guillemot, L.] Univ Orleans, Lab Phys & Chim Environm & Espace, CNRS, F-45071 Orleans 02, France. [Guillemot, L.] CNRS, INSU, Observ Paris, Stn Radioastron Nancay, F-18330 Nancay, France. [Hayashi, K.] Nagoya Univ, Dept Phys & Astrophys, Chikusa Ku, Nagoya, Aichi 4648602, Japan. [Hou, X.; Wang, J. C.; Zhou, M.] Chinese Acad Sci, Yunnan Observ, 396 Yangfangwang, Kunming 650216, Peoples R China. [Hou, X.; Kong, A. K. H.] Natl Tsing Hua Univ, Inst Astron, Hsinchu 30013, Taiwan. [Hou, X.; Kong, A. K. H.] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan. [Hou, X.; Wang, J. C.; Zhou, M.] Chinese Acad Sci, Key Lab Struct & Evolut Celestial Objects, 396 Yangfangwang, Kunming 650216, Peoples R China. [Hou, X.; Wang, J. C.; Zhou, M.] Chinese Acad Sci, Ctr Astron Mega Sci, 20A Datun Rd, Beijing 100012, Peoples R China. [Johannesson, G.] Univ Iceland, Inst Sci, IS-107 Reykjavik, Iceland. [Kamae, T.] Univ Tokyo, Grad Sch Sci, Dept Phys, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1130033, Japan. [Knodlseder, J.; Martin, P.] CNRS, IRAP, F-31028 Toulouse 4, France. [Knodlseder, J.; Martin, P.] Univ Toulouse, UPS OMP, IRAP, F-31400 Toulouse, France. [Larsson, S.] KTH Royal Inst Technol, Dept Phys, AlbaNova, SE-10691 Stockholm, Sweden. [Larsson, S.; Sanchez-Conde, M.] AlbaNova, Oskar Klein Ctr Cosmoparticle Phys, SE-10691 Stockholm, Sweden. [Li, J.; Torres, D. F.] Inst Space Sci IEEC CSIC, Campus UAB,Carrer Magrans S-N, E-08193 Barcelona, Spain. [Mitthumsiri, W.] Mahidol Univ, Dept Phys, Fac Sci, Bangkok 10400, Thailand. [Mizuno, T.; Ohsugi, T.] Hiroshima Univ, Hiroshima Astrophys Sci Ctr, Hiroshima 7398526, Japan. [Morselli, A.] Ist Nazl Fis Nucl, Sez Roma Tor Vergata, I-00133 Rome, Italy. [Ormes, J. F.] Univ Denver, Dept Phys & Astron, Denver, CO 80208 USA. [Paneque, D.] Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. [Persic, M.] Ist Nazl Astrofis, Osservatorio Astron Trieste, I-34143 Trieste, Italy. [Reimer, O.] Leopold Franzens Univ Innsbruck, Inst Astro & Teilchenphys, A-6020 Innsbruck, Austria. [Reimer, O.] Leopold Franzens Univ Innsbruck, Inst Theoret Phys, A-6020 Innsbruck, Austria. [Sanchez-Conde, M.] Stockholm Univ, AlbaNova, Dept Phys, SE-10691 Stockholm, Sweden. [Siskind, E. J.] NYCB Real Time Comp Inc, Lattingtown, NY 11560 USA. [Tanaka, K.] Hiroshima Univ, Dept Phys Sci, Hiroshima 7398526, Japan. [Tibaldo, L.] Max Planck Inst Kernphys, D-69029 Heidelberg, Germany. [Torres, D. F.] ICREA, E-08010 Barcelona, Spain. [Uchiyama, Y.] Rikkyo Univ, Dept Phys, Toshima Ku, 3-34-1 Nishi Ikebukuro, Tokyo 1718501, Japan. [Wood, K. S.] Praxis Inc, Alexandria, VA 22303 USA. [Zaharijas, G.] Ist Nazl Fis Nucl, Sez Trieste, I-34127 Trieste, Italy. [Zaharijas, G.] Univ Trieste, I-34127 Trieste, Italy. [Zaharijas, G.] Univ Nova Gorica, Lab Astroparticle Phys, Vipavska 13, SI-5000 Nova Gorica, Slovenia. [Chekhtman, A.; Wood, K. S.] Naval Res Lab, Washington, DC 20375 USA. RP Hou, X (reprint author), Chinese Acad Sci, Yunnan Observ, 396 Yangfangwang, Kunming 650216, Peoples R China.; Hou, X (reprint author), Natl Tsing Hua Univ, Inst Astron, Hsinchu 30013, Taiwan.; Hou, X (reprint author), Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan.; Hou, X (reprint author), Chinese Acad Sci, Key Lab Struct & Evolut Celestial Objects, 396 Yangfangwang, Kunming 650216, Peoples R China.; Hou, X (reprint author), Chinese Acad Sci, Ctr Astron Mega Sci, 20A Datun Rd, Beijing 100012, Peoples R China. EM xianhou.astro@gmail.com; pierrick.martin@irap.omp.eu OI Ajello, Marco/0000-0002-6584-1703; DI MAURO, MATTIA/0000-0003-2759-5625; Larsson, Stefan/0000-0003-0716-107X FU National Aeronautics and Space Administration; Department of Energy in the United States; Commissariat a l'Energie Atomique; Centre National de la Recherche Scientifique/Institut National de Physique Nucleaire et de Physique des Particules in France; Agenzia Spaziale Italiana; Istituto Nazionale di Fisica Nucleare in Italy; Ministry of Education, Culture, Sports, Science and Technology (MEXT); High Energy Accelerator Research Organization (KEK); Japan Aerospace Exploration Agency (JAXA) in Japan; K. A. Wallenberg Foundation; Swedish Research Council; Swedish National Space Board in Sweden; National Natural Science Foundation of China [11503078, 11573060]; Ministry of Science and Technology of the Republic of China (Taiwan) [104-2811-M-007-059, 103-2628-M-007-003-MY3] FX The Fermi-LAT Collaboration acknowledges generous ongoing support from a number of agencies and institutes that have supported both the development and the operation of the LAT, as well as scientific data analysis. These include the National Aeronautics and Space Administration and the Department of Energy in the United States; the Commissariat a l'Energie Atomique and the Centre National de la Recherche Scientifique/Institut National de Physique Nucleaire et de Physique des Particules in France; the Agenzia Spaziale Italiana and the Istituto Nazionale di Fisica Nucleare in Italy; the Ministry of Education, Culture, Sports, Science and Technology (MEXT), High Energy Accelerator Research Organization (KEK), and Japan Aerospace Exploration Agency (JAXA) in Japan; and the K. A. Wallenberg Foundation, the Swedish Research Council, and the Swedish National Space Board in Sweden. Additional support for science analysis during the operations phase is gratefully acknowledged from the Istituto Nazionale di Astrofisica in Italy and the Centre National d'Etudes Spatiales in France.; X.H. is supported by the National Natural Science Foundation of China through grant 11503078 and by the Ministry of Science and Technology of the Republic of China (Taiwan) through grant 104-2811-M-007-059. A.K. H.K. is supported by the Ministry of Science and Technology of the Republic of China (Taiwan) through grant 103-2628-M-007-003-MY3. J.C.W. and M.Z. are supported by the National Natural Science Foundation of China through grant 11573060. NR 51 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD FEB 20 PY 2017 VL 836 IS 2 AR 208 DI 10.3847/1538-4357/aa5c3d PG 12 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN2WL UT WOS:000395870900001 ER PT J AU Annuar, A Alexander, DM Gandhi, P Lansbury, GB Asmus, D Ballantyne, DR Bauer, FE Boggs, SE Boorman, PG Brandt, WN Brightman, M Christensen, FE Craig, WW Farrah, D Goulding, AD Hailey, CJ Harrison, FA Koss, MJ LaMassa, SM Murray, SS Ricci, C Rosario, DJ Stanley, F Stern, D Zhang, W AF Annuar, A. Alexander, D. M. Gandhi, P. Lansbury, G. B. Asmus, D. Ballantyne, D. R. Bauer, F. E. Boggs, S. E. Boorman, P. G. Brandt, W. N. Brightman, M. Christensen, F. E. Craig, W. W. Farrah, D. Goulding, A. D. Hailey, C. J. Harrison, F. A. Koss, M. J. LaMassa, S. M. Murray, S. S. Ricci, C. Rosario, D. J. Stanley, F. Stern, D. Zhang, W. TI A New Compton-thick AGN in Our Cosmic Backyard: Unveiling the Buried Nucleus in NGC 1448 with NuSTAR SO ASTROPHYSICAL JOURNAL LA English DT Article DE galaxies: active; galaxies: nuclei; techniques: spectroscopic; X-rays: galaxies; X-rays: individual (NGC 1448) ID ACTIVE GALACTIC NUCLEI; STAR-FORMING GALAXIES; X-RAY-EMISSION; SUBARCSECOND MIDINFRARED VIEW; SUPERMASSIVE BLACK-HOLES; SWIFT-BAT SURVEY; POPULATION SYNTHESIS; NEARBY GALAXIES; COMPLETE CENSUS; HOST GALAXIES AB NGC 1448 is one of the nearest luminous galaxies (L-8-1000(mu m) > 10(9) L-circle dot) to ours (z = 0.00390), and yet the active galactic nucleus (AGN) it hosts was only recently discovered, in 2009. In this paper, we present an analysis of the nuclear source across three wavebands: mid-infrared (MIR) continuum, optical, and X-rays. We observed the source with the Nuclear Spectroscopic Telescope Array (N(u)STAR), and combined these data with archival Chandra data to perform broadband X-ray spectral fitting (approximate to 0.5-40 keV) of the AGN for the first time. Our X-ray spectral analysis reveals that the AGN is buried under a Compton-thick (CT) column of obscuring gas along our line of sight, with a column density of N-H(los)greater than or similar to 2.5 x 10(24) cm(-2). The best-fitting torus models measured an intrinsic 2-10 keV luminosity of L-2-10, int = (3.5-7.6). x. 10(40)erg s(-1), making NGC 1448 one of the lowest luminosity CTAGNs known. In addition to the NuSTAR observation, we also performed optical spectroscopy for the nucleus in this edge-on galaxy using the European Southern Observatory New Technology Telescope. We reclassify the optical nuclear spectrum as a Seyfert on the basis of the Baldwin-Philips-Terlevich diagnostic diagrams, thus identifying the AGN at optical wavelengths for the first time. We also present high spatial resolution MIR observations of NGC 1448 with Gemini/T-ReCS, in which a compact nucleus is clearly detected. The absorption-corrected 2-10 keV luminosity measured from our X-ray spectral analysis agrees with that predicted from the optical [O III]lambda 5007 angstrom emission line and the MIR 12 mu m. continuum, further supporting the CT nature of the AGN. C1 [Annuar, A.; Alexander, D. M.; Lansbury, G. B.; Rosario, D. J.; Stanley, F.] Univ Durham, Ctr Extragalact Astron, Dept Phys, South Rd, Durham DH1 3LE, England. [Gandhi, P.; Boorman, P. G.] Univ Southampton, Dept Phys & Astron, Fac Phys Sci & Engn, Southampton SO17 1BJ, Hants, England. [Asmus, D.] European Southern Observ, Casilla 19001, Santiago, Chile. [Ballantyne, D. R.] Georgia Inst Technol, Ctr Relativist Astrophys, Sch Phys, Atlanta, GA 30332 USA. [Bauer, F. E.; Ricci, C.] Pontificia Univ Catolica Chile, Inst Astrofis, Casilla 306, Santiago 22, Chile. [Bauer, F. E.; Ricci, C.] Pontificia Univ Catolica Chile, Centro Astroingn, Fac Fis, Casilla 306, Santiago 22, Chile. [Bauer, F. E.] Millennium Inst Astrophys MAS, Nuncio Monsenor Sotero Sanz 100, Santiago, Chile. [Bauer, F. E.] Space Sci Inst, 4750 Walnut St,Suite 205, Boulder, CO 80301 USA. [Boggs, S. E.; Craig, W. W.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Brandt, W. N.] Penn State Univ, Dept Astron & Astrophys, 525 Davey Lab, University Pk, PA 16802 USA. [Brandt, W. N.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Brandt, W. N.] Penn State Univ, Dept Phys, 525 Davey Lab, University Pk, PA 16802 USA. [Brightman, M.; Harrison, F. A.] CALTECH, Cahill Ctr Astron & Astrophys, Pasadena, CA 91125 USA. [Christensen, F. E.] Tech Univ Denmark, DTU Space, Natl Space Inst3, Elektrovej 327, DK-2800 Lyngby, Denmark. [Craig, W. W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Farrah, D.] Virginia Tech, Dept Phys, Blacksburg, VA 24061 USA. [Goulding, A. D.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Hailey, C. J.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [Koss, M. J.] Swiss Fed Inst Technol, Inst Astron, Dept Phys, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland. [LaMassa, S. M.; Stern, D.] NASA Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Murray, S. S.] Harvard Smithsonian Ctr Astrophys, 60 Garden St, Cambridge, MA 02138 USA. [Murray, S. S.] Johns Hopkins Univ, Dept Phys & Astron, 3400 North Charles St, Baltimore, MD 21218 USA. [Ricci, C.] Peking Univ, Kavli Inst Astron & Astrophys, Beijing 100871, Peoples R China. [Stanley, F.] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. RP Annuar, A (reprint author), Univ Durham, Ctr Extragalact Astron, Dept Phys, South Rd, Durham DH1 3LE, England. OI Ballantyne, David/0000-0001-8128-6976; Lansbury, George/0000-0002-5328-9827 FU Majlis Amanah Rakyat (MARA) Malaysia; Science and Technology Facilities Council (STFC) [ST/L00075X/1, ST/J003697/1, ST/K501979/1]; CONICYT-Chile [Basal-CATA PFB-06/2007]; Ministry of Economy, Development, and Tourism's Millennium Science [IC120009]; Millennium Institute of Astrophysics, MAS; STFC; NASA Postdoctoral Program at the NASA Goddard Space Flight Center; Swiss National Science Foundation; Ambizione fellowship [PZ00P2_154799/1]; National Aeronautics and Space Administration (NASA); FONDECYT [1141218]; China-CONICYT FX We thank the anonymous referee for useful comments which have helped to improve the paper. We acknowledge financial support from Majlis Amanah Rakyat (MARA) Malaysia (A.A.), the Science and Technology Facilities Council (STFC) grant ST/L00075X/1 (D.M.A.), ST/J003697/1 (P.G.), and ST/K501979/1 (G.B.L.). F.E.B. acknowledges support from CONICYT-Chile (Basal-CATA PFB-06/2007, FONDECYT Regular 1141218, "EMBIGGEN" Anillo ACT1101), and the Ministry of Economy, Development, and Tourism's Millennium Science Initiative through grant IC120009, awarded to The Millennium Institute of Astrophysics, MAS. P.B. would like to thank the STFC for funding. S.M.L. 's research was supported by an appointment to the NASA Postdoctoral Program at the NASA Goddard Space Flight Center, administered by the Universities Space Research Association under contract with NASA. M.K. acknowledges support from the Swiss National Science Foundation and Ambizione fellowship grant PZ00P2_154799/1. We acknowledge financial support from the CONICYT-Chile grants "EMBIGGEN" Anillo ACT1101 (C.R.), FONDECYT 1141218 (C.R.), BasalCATA PFB-06/2007 (C.R.) and from the China-CONICYT fund (C.R.). NuSTAR is a project led by the California Institute of Technology (Caltech), managed by the Jet Propulsion Laboratory (JPL), and funded by the National Aeronautics and Space Administration (NASA). We thank the NuSTAR Operations, Software and Calibrations teams for support with these observations. This research has made use of the NuSTAR Data Analysis Software (NUSTARDAS) jointly developed by the ASI Science Data Center (ASDC, Italy) and the California Institute of Technology (USA). This research also made use of the data obtained through the High Energy Astrophysics Science Archive Research Center (HEASARC) Online Service, provided by the NASA/Goddard Space Flight Center, and the NASA/IPAC extragalactic Database (NED) operated by JPL, Caltech under contract with NASA. Facilities: Chandra, Gemini: South, NTT, NuSTAR. NR 75 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD FEB 20 PY 2017 VL 836 IS 2 AR 165 DI 10.3847/1538-4357/836/2/165 PG 13 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN3OI UT WOS:000395917400006 ER PT J AU Cote, B Belczynski, K Fryer, CL Ritter, C Paul, A Wehmeyer, B O'Shea, BW AF Cote, Benoit Belczynski, Krzysztof Fryer, Chris L. Ritter, Christian Paul, Adam Wehmeyer, Benjamin O'Shea, Brian W. TI Advanced LIGO Constraints on Neutron Star Mergers and r-process Sites SO ASTROPHYSICAL JOURNAL LA English DT Article DE binaries: close; Galaxy: evolution; gravitational waves; stars: abundances ID GALACTIC CHEMICAL EVOLUTION; GAMMA-RAY BURSTS; CORE-COLLAPSE SUPERNOVAE; BLACK-HOLE MERGERS; GRAVITATIONAL-WAVE DETECTION; MASS-METALLICITY RELATION; COMPACT BINARY MERGERS; METAL-POOR STARS; M-CIRCLE-DOT; MILKY-WAY AB The role of compact binary mergers as the main production site of r-process elements is investigated by combining stellar abundances of Eu observed in the Milky Way, galactic chemical evolution (GCE) simulations, and binary population synthesis models, and gravitational wave measurements from Advanced LIGO. We compiled and reviewed seven recent GCE studies to extract the frequency of neutron star-neutron star (NS-NS) mergers that is needed in order to reproduce the observed [Eu/Fe] versus [Fe/H] relationship. We used our simple chemical evolution code to explore the impact of different analytical delay-time distribution functions for NS-NS mergers. We then combined our metallicity-dependent population synthesis models with our chemical evolution code to bring their predictions, for both NS-NS mergers and black hole-neutron star mergers, into a GCE context. Finally, we convolved our results with the cosmic star formation history to provide a direct comparison with current and upcoming Advanced LIGO measurements. When assuming that NS-NS mergers are the exclusive r-processsites, and that the ejected r-process mass per merger event is 0.01 M-circle dot, the number of NS-NS mergers needed in GCE studies is about 10 times larger than what is predicted by standard population synthesis models. These two distinct fields can only be consistent with each other when assuming optimistic rates, massive NS-NS merger ejecta, and low Fe yields for massive stars. For now, population synthesis models and GCE simulations are in agreement with the current upper limit (O1) established by Advanced LIGO during their first run of observations. Upcoming measurements will provide an important constraint on the actual local NS-NS merger rate, will provide valuable insights on the plausibility of the GCE requirement, and will help to define whether or not compact binary mergers can be the dominant source of r-process elements in the universe. C1 [Cote, Benoit; Ritter, Christian; Paul, Adam] Univ Victoria, Dept Phys & Astron, Victoria, BC V8W 2Y2, Canada. [Cote, Benoit; O'Shea, Brian W.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Cote, Benoit; Ritter, Christian; O'Shea, Brian W.] Ctr Evolut Elements, Joint Inst Nucl Astrophys, E Lansing, MI 48824 USA. [Belczynski, Krzysztof] Warsaw Univ, Astron Observ, Al Ujazdowskie 4, PL-00478 Warsaw, Poland. [Fryer, Chris L.] LANL, Computat Phys & Methods CCS 2, Los Alamos, NM 87545 USA. [Wehmeyer, Benjamin] Univ Basel, Dept Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland. [O'Shea, Brian W.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [O'Shea, Brian W.] Michigan State Univ, Dept Computat Math Sci & Engn, E Lansing, MI 48824 USA. RP Cote, B (reprint author), Univ Victoria, Dept Phys & Astron, Victoria, BC V8W 2Y2, Canada.; Cote, B (reprint author), Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. FU National Science Foundation (USA) [PHY-1430152]; FRQNT (Quebec, Canada); NCN [DEC-2012/07/E/ST9/01360]; OPUS [2015/19/B/ST9/01099, 2015/19/B/ST9/03188]; U.S. Department of Energy [W-7405-ENG-36]; European Research Council (FP7) under ERC [321263-FISH]; Swiss National Science Foundation (SNF); National Aeronautics and Space Administration (USA) [NNX12AC98G]; Hubble Theory [HST-AR-13261.01-A] FX We are thankful to Yutaka Hirai and Yutaka Komiya for sharing details of their chemical evolution codes, to Marco Pignatari for providing useful analysis on NuGrid stellar models, to Christopher West and Alexander Heger for providing unpublished stellar yields, and to Oleg Korobkin for discussions on the r-process. This research is supported by the National Science Foundation (USA) under Grant No. PHY-1430152 (JINA Center for the Evolution of the Elements), and by the FRQNT (Quebec, Canada) postdoctoral fellowship program. K.B. acknowledges support from the NCN grants Sonata Bis 2 (DEC-2012/07/E/ST9/01360), OPUS (2015/19/B/ST9/01099) and OPUS (2015/19/B/ST9/03188). C.L.F. is funded in part under the auspices of the U.S. Department of Energy, and supported by its contract W-7405-ENG-36 to Los Alamos National Laboratory. B.W. is supported by the European Research Council (FP7) under ERC Advanced Grant Agreement No. 321263-FISH, and the Swiss National Science Foundation (SNF). The Basel group is a member in the COST Action New CompStar. B.W.O. was supported by the National Aeronautics and Space Administration (USA) through grant NNX12AC98G and Hubble Theory Grant HST-AR-13261.01-A. NR 180 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD FEB 20 PY 2017 VL 836 IS 2 AR 230 DI 10.3847/1538-4357/aa5c8d PG 20 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN2WL UT WOS:000395870900023 ER PT J AU Hosseinzadeh, G Arcavi, I Valenti, S McCully, C Howell, DA Johansson, J Sollerman, J Pastorello, A Benetti, S Cao, Y Cenko, SB Clubb, KI Corsi, A Duggan, G Elias-Rosa, N Filippenko, AV Fox, OD Fremling, C Horesh, A Karamehmetoglu, E Kasliwal, M Marion, GH Ofek, E Sand, D Taddia, F Zheng, WK Fraser, M Gal-Yam, A Inserra, C Laher, R Masci, F Rebbapragada, U Smartt, S Smith, KW Sullivan, M Surace, J Wozniak, P AF Hosseinzadeh, Griffin Arcavi, Iair Valenti, Stefano McCully, Curtis Howell, D. Andrew Johansson, Joel Sollerman, Jesper Pastorello, Andrea Benetti, Stefano Cao, Yi Cenko, S. Bradley Clubb, Kelsey I. Corsi, Alessandra Duggan, Gina Elias-Rosa, Nancy Filippenko, Alexei V. Fox, Ori D. Fremling, Christoffer Horesh, Assaf Karamehmetoglu, Emir Kasliwal, Mansi Marion, G. H. Ofek, Eran Sand, David Taddia, Francesco Zheng, WeiKang Fraser, Morgan Gal-Yam, Avishay Inserra, Cosimo Laher, Russ Masci, Frank Rebbapragada, Umaa Smartt, Stephen Smith, Ken W. Sullivan, Mark Surace, Jason Wozniak, Przemek TI Type Ibn Supernovae Show Photometric Homogeneity and Spectral Diversity at Maximum Light SO ASTROPHYSICAL JOURNAL LA English DT Article DE supernovae: general; supernovae: individual (PTF11rfh, PTF12ldy, iPTF14aki, SN 2015U, iPTF15ul, SN 2015G, iPTF15akq) ID RICH CIRCUMSTELLAR MEDIUM; WOLF-RAYET STAR; SWIFT ULTRAVIOLET/OPTICAL TELESCOPE; CORE-COLLAPSE SUPERNOVAE; MASSIVE STAR; OPTICAL-SPECTRA; LOW-RESOLUTION; IA SUPERNOVAE; II SUPERNOVAE; DATA RELEASE AB Type Ibn supernovae (SNe) are a small yet intriguing class of explosions whose spectra are characterized by low-velocity helium emission lines with little to no evidence for hydrogen. The prevailing theory has been that these are the core-collapse explosions of very massive stars embedded in helium-rich circumstellar material (CSM). We report optical observations of six new SNe Ibn: PTF11rfh, PTF12ldy, iPTF14aki, iPTF15ul, SN 2015G, and iPTF15akq. This brings the sample size of such objects in the literature to 22. We also report new data, including a near-infrared spectrum, on the Type Ibn SN 2015U. In order to characterize the class as a whole, we analyze the photometric and spectroscopic properties of the full Type Ibn sample. We find that, despite the expectation that CSM interaction would generate a heterogeneous set of light curves, as seen in SNe IIn, most Type Ibn light curves are quite similar in shape, declining at rates around 0.1 mag day(-1) during the first month after maximum light, with a few significant exceptions. Early spectra of SNe Ibn come in at least two varieties, one that shows narrow P Cygni lines and another dominated by broader emission lines, both around maximum light, which may be an indication of differences in the state of the progenitor system at the time of explosion. Alternatively, the spectral diversity could arise from viewing-angle effects or merely from a lack of early spectroscopic coverage. Together, the relative light curve homogeneity and narrow spectral features suggest that the CSM consists of a spatially confined shell of helium surrounded by a less dense extended wind. C1 [Hosseinzadeh, Griffin; Arcavi, Iair; McCully, Curtis; Howell, D. Andrew] Las Cumbres Observ, 6740 Cortona Dr Ste 102, Goleta, CA 93117 USA. [Hosseinzadeh, Griffin; McCully, Curtis; Howell, D. Andrew] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA. [Arcavi, Iair] Univ Calif Santa Barbara, Kavli Inst Theoret Phys, Santa Barbara, CA 93106 USA. [Valenti, Stefano] Univ Calif Davis, Dept Phys, 1 Shields Ave, Davis, CA 95616 USA. [Johansson, Joel; Ofek, Eran; Gal-Yam, Avishay] Weizmann Inst Sci, Dept Particle Phys & Astrophys, IL-76100 Rehovot, Israel. [Sollerman, Jesper; Fremling, Christoffer; Karamehmetoglu, Emir; Taddia, Francesco] Stockholm Univ, Dept Astron, Oskar Klein Ctr, Albanova Univ Ctr, SE-10691 Stockholm, Sweden. [Pastorello, Andrea; Benetti, Stefano; Elias-Rosa, Nancy] Osserv Astron Padova, INAF, Vicolo Osservatorio 5, I-35122 Padua, Italy. [Cao, Yi; Duggan, Gina; Horesh, Assaf; Kasliwal, Mansi] CALTECH, Cahill Ctr Astron & Astrophys, Mail Code 249-17, Pasadena, CA 91125 USA. [Cenko, S. Bradley] NASA, Goddard Space Flight Ctr, Astrophys Sci Div, Mail Code 661, Greenbelt, MD 20771 USA. [Cenko, S. Bradley] Univ Maryland, Joint Space Sci Inst, College Pk, MD 20742 USA. [Clubb, Kelsey I.; Filippenko, Alexei V.; Zheng, WeiKang] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Corsi, Alessandra; Sand, David] Texas Tech Univ, Dept Phys, Box 41051, Lubbock, TX 79409 USA. [Fox, Ori D.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Marion, G. H.] Univ Texas Austin, 1 Univ Stn C1400, Austin, TX 78712 USA. [Fraser, Morgan] Univ Cambridge, Inst Astron, Madingley Rd, Cambridge CB3 0HA, England. [Inserra, Cosimo; Smartt, Stephen; Smith, Ken W.] Queens Univ Belfast, Sch Math & Phys, Astrophys Res Ctr, Belfast BT7 1NN, Antrim, North Ireland. [Laher, Russ; Masci, Frank; Surace, Jason] CALTECH, Spitzer Sci Ctr, Pasadena, CA 91125 USA. [Rebbapragada, Umaa] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Sullivan, Mark] Univ Southampton, Dept Phys & Astron, Southampton SO17 1BJ, Hants, England. [Wozniak, Przemek] Los Alamos Natl Lab, Space & Remote Sensing, MS B244, Los Alamos, NM 87545 USA. RP Hosseinzadeh, G (reprint author), Las Cumbres Observ, 6740 Cortona Dr Ste 102, Goleta, CA 93117 USA.; Hosseinzadeh, G (reprint author), Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA. EM griffin@lco.global OI McCully, Curtis/0000-0001-5807-7893; Arcavi, Iair/0000-0001-7090-4898 FU US Department of Energy, Laboratory Directed Research and Development program; National Science Foundation (NSF) [1313484]; PRIN-INAF; Knut and Alice Wallenberg Foundation; Swedish Research Council; European Union FP7 programme through ERC [320360, 307260, 615929]; Quantum universe I-Core program, Israeli Committee for Planning and Budgeting; Minerva grant; Weizmann-UK "making connections" program; Kimmel award; NSF CAREER [1455090]; NSF PIRE program [1545949]; Christopher R. Redlich Fund; TABASGO Foundation; NSF [AST-1211916]; ESO program [191.D-0935(C)]; W. M. Keck Foundation; California Institute of Technology; University of California; National Aeronautics and Space Administration (NASA); ISF; ISF grant; YeS award FX This work is based on observations obtained with the 48 inch Samuel Oschin Telescope and the 60 inch telescope at the Palomar Observatory as part of the intermediate Palomar Transient Factory (iPTF) project, a scientific collaboration among the California Institute of Technology, Los Alamos National Laboratory, the University of Wisconsin-Milwaukee, the Oskar Klein Center, the Weizmann Institute of Science, the TANGO Program of the University System of Taiwan, and the Kavli Institute for the Physics and Mathematics of the universe; the New Technology Telescope, operated by the European Organisation for Astronomical Research in the Southern Hemisphere, Chile, as part of PESSTO, ESO program 191.D-0935(C); the Las Cumbres Observatory Global Telescope Network; both the Nordic Optical Telescope, operated by the Nordic Optical Telescope Scientific Association, and the Telescopio Nazionale Galileo, operated by the Fundacion Galileo Galilei of the Italian Istituto Nazionale di Astrofisica, at the Observatorio del Roque de los Muchachos, La Palma, Spain, of the Instituto de Astrofisica de Canarias; the Lick Observatory owned and operated by the University of California; and the W. M. Keck Observatory, which was made possible by the generous financial support of the W. M. Keck Foundation and is operated as a scientific partnership among the California Institute of Technology, the University of California, and the National Aeronautics and Space Administration (NASA). We thank the staffs at all of these observatories for their assistance with the observations.; We thank Lars Bildsten and Matteo Cantiello for useful discussions, and all those whose observations and data reduction contributed to this work. This research has made use of the NASA/IPAC Extragalactic Database (NED), which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with NASA. The authors made extensive use of the Astropy package Astropy Collaboration et al. (2013) for data analysis. Part of this research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with NASA. LANL participation in iPTF was funded by the US Department of Energy as part of the Laboratory Directed Research and Development program.; G.H., D.A.H., and C.M. are supported by the National Science Foundation (NSF) under Grant No. 1313484.; A.P., S.B., and N.E.R. are partially supported by PRIN-INAF 2014 with the project "Transient universe: unveiling new types of stellar explosions with PESSTO."; J.S., C.F., E.K., and F.T. gratefully acknowledge support from the Knut and Alice Wallenberg Foundation. The Oskar Klein Centre is funded by the Swedish Research Council.; M.F., A.G.-Y.,and M.S. acknowledge support from the European Union FP7 programme through ERC grant numbers 320360, 307260, and 615929, respectively. A.G.-Y. is also supported by the Quantum universe I-Core program by the Israeli Committee for Planning and Budgeting and the ISF; by Minerva and ISF grants; by the Weizmann-UK "making connections" program; and by Kimmel and YeS awards.; A.C. acknowledges support from NSF CAREER award #1455090.; M.M.K. acknowledges support from NSF PIRE program grant 1545949.; The supernova research of A.V.F.'s group at UC Berkeley is supported by the Christopher R. Redlich Fund, the TABASGO Foundation, and NSF grant AST-1211916. KAIT and its ongoing operation were made possible by donations from Sun Microsystems, Inc., the Hewlett-Packard Company, AutoScope Corporation, Lick Observatory, the NSF, the University of California, the Sylvia & Jim Katzman Foundation, and the TABASGO Foundation. Research at Lick Observatory is partially supported by a generous gift from Google. NR 123 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD FEB 20 PY 2017 VL 836 IS 2 AR 158 DI 10.3847/1538-4357/836/2/158 PG 22 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN1HK UT WOS:000395760900001 ER PT J AU Huang, X Raha, Z Aldering, G Antilogus, P Bailey, S Baltay, C Barbary, K Baugh, D Boone, K Bongard, S Buton, C Chen, J Chotard, N Copin, Y Fagrelius, P Fakhouri, HK Feindt, U Fouchez, D Gangler, E Hayden, B Hillebrandt, W Kim, AG Kowalski, M Leget, PF Lombardo, S Nordin, J Pain, R Pecontal, E Pereira, R Perlmutter, S Rabinowitz, D Rigault, M Rubin, D Runge, K Saunders, C Smadja, G Sofiatti, C Stocker, A Suzuki, N Taubenberger, S Tao, C Thomas, RC AF Huang, X. Raha, Z. Aldering, G. Antilogus, P. Bailey, S. Baltay, C. Barbary, K. Baugh, D. Boone, K. Bongard, S. Buton, C. Chen, J. Chotard, N. Copin, Y. Fagrelius, P. Fakhouri, H. K. Feindt, U. Fouchez, D. Gangler, E. Hayden, B. Hillebrandt, W. Kim, A. G. Kowalski, M. Leget, P. -F. Lombardo, S. Nordin, J. Pain, R. Pecontal, E. Pereira, R. Perlmutter, S. Rabinowitz, D. Rigault, M. Rubin, D. Runge, K. Saunders, C. Smadja, G. Sofiatti, C. Stocker, A. Suzuki, N. Taubenberger, S. Tao, C. Thomas, R. C. CA Nearby Supernova Factory TI The Extinction Properties of and Distance to the Highly Reddened Type IA Supernova 2012cu SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmology; observations-distance scale -dust; extinction-supernovae; individual (SN 2012cu) ID INTEGRAL-FIELD SPECTROGRAPH; 2-PARAMETER LUMINOSITY CORRECTION; DARK-ENERGY CONSTRAINTS; DIGITAL SKY SURVEY; COSMOLOGICAL CONSTRAINTS; INTERSTELLAR DUST; HUBBLE CONSTANT; MILKY-WAY; ULTRAVIOLET EXTINCTION; FACTORY OBSERVATIONS AB Correcting Type Ia Supernova brightnesses for extinction by dust has proven to be a vexing problem. Here we study the dust foreground to the highly reddened SN 2012cu, which is projected onto a dust lane in the galaxy NGC 4772. The analysis is based on multi-epoch, spectrophotometric observations spanning from 3300-9200 A degrees, obtained by the Nearby Supernova Factory. Phase-matched comparison of the spectroscopically twinned SN 2012cu and SN 2011fe across 10 epochs results in the best-fit color excess of (E(B-V), RMS) = (1.00, 0.03) and total-to-selective extinction ratio of (RV, RMS) = (2.95, 0.08) toward SN 2012cu within its host galaxy. We further identify several diffuse interstellar bands and compare the 5780 angstrom band with the dust- to-band ratio for the Milky Way (MW). Overall, we find the foreground dust-extinction properties for SN 2012cu to be consistent with those of the MW. Furthermore, we find no evidence for significant time variation in any of these extinction tracers. We also compare the dust extinction curve models of Cardelli et al., O'Donnell,. and Fitzpatrick, and find the predictions of Fitzpatrick fit SN 2012cu the best. Finally, the distance to NGC4772, the host of SN 2012cu, at a redshift of z = 0.0035, often assigned to the Virgo Southern Extension, is determined to be 16.6 +/- 1.1 Mpc. We compare this result with distance measurements in the literature. C1 [Huang, X.; Raha, Z.] Univ San Francisco, Dept Phys & Astron, San Francisco, CA 94117 USA. [Aldering, G.; Bailey, S.; Boone, K.; Fagrelius, P.; Fakhouri, H. K.; Hayden, B.; Kim, A. G.; Nordin, J.; Perlmutter, S.; Rubin, D.; Runge, K.; Saunders, C.; Sofiatti, C.; Stocker, A.; Suzuki, N.] Lawrence Berkeley Natl Lab, Div Phys, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Antilogus, P.; Bongard, S.; Pain, R.] Univ Paris Diderot Paris 7, Univ Pierre & Marie Curie Paris 6, CNRS IN2P3, Lab Phys Nucl & Hautes Energies, 4 Pl Jussieu, F-75252 Paris 05, France. [Baltay, C.; Rabinowitz, D.] Yale Univ, Dept Phys, New Haven, CT 06250 USA. [Barbary, K.; Boone, K.; Fagrelius, P.; Fakhouri, H. K.; Perlmutter, S.; Saunders, C.; Sofiatti, C.] Univ Calif Berkeley, Dept Phys, 366 LeConte Hall MC 7300, Berkeley, CA 94720 USA. [Baugh, D.; Chen, J.; Tao, C.] Tsinghua Univ, Tsinghua Ctr Astrophys, Beijing 100084, Peoples R China. [Buton, C.; Chotard, N.; Copin, Y.; Pereira, R.; Smadja, G.] Univ Lyon 1, Inst Phys Nucl Lyon, CNRS IN2P3, F-69622 Villeurbanne, France. [Feindt, U.] Stockholm Univ, AlbaNova, Dept Phys, Oskar Klein Ctr, SE-10691 Stockholm, Sweden. [Fouchez, D.; Tao, C.] Aix Marseille Univ, CNRS IN2P3, Ctr Phys Particules Marseille, 163 Ave Luminy,Case 902, F-13288 Marseille 09, France. [Gangler, E.; Leget, P. -F.] Univ Blaise Pascal, CNRS IN2P3, Clermont Univ, Lab Phys Corpusculaire, BP 10448, F-63000 Clermont Ferrand, France. [Hillebrandt, W.; Taubenberger, S.] Max Planck Inst Astrophys, Karl Schwarzschild Str 1, D-85748 Garching, Germany. [Kowalski, M.; Lombardo, S.; Nordin, J.; Rigault, M.] Humboldt Univ, Inst Phys, Newtonstr 15, D-12489 Berlin, Germany. [Kowalski, M.] DESY, D-15735 Zeuthen, Germany. [Pecontal, E.] Univ Lyon 1, Ctr Rech Astron Lyon, 9 Ave Charles Andre, F-69561 St Genis Laval, France. [Rubin, D.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Stocker, A.] Univ Colorado, Dept Math, Campus Box 395, Boulder, CO 80309 USA. [Suzuki, N.] Univ Tokyo, Kavli Inst Phys & Math Universe, Kashiwa, Chiba 2778583, Japan. [Thomas, R. C.] Lawrence Berkeley Natl Lab, Computat Res Div, Computat Cosmol Ctr, 1 Cyclotron Rd MS 50B-4206, Berkeley, CA 94720 USA. RP Huang, X (reprint author), Univ San Francisco, Dept Phys & Astron, San Francisco, CA 94117 USA. NR 88 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD FEB 20 PY 2017 VL 836 IS 2 AR 157 DI 10.3847/1538-4357/836/2/157 PG 18 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN2UT UT WOS:000395866500005 ER PT J AU Muller, A Bernhardt, D Borovik, A Buhr, T Hellhund, J Holste, K Kilcoyne, ALD Klumpp, S Martins, M Ricz, S Seltmann, J Viefhaus, J Schippers, S AF Mueller, Alfred Bernhardt, Dietrich Borovik, Alexander, Jr. Buhr, Ticia Hellhund, Jonas Holste, Kristof Kilcoyne, A. L. David Klumpp, Stephan Martins, Michael Ricz, Sandor Seltmann, Joern Viefhaus, Jens Schippers, Stefan TI Photoionization of Ne Atoms and Ne+ Ions Near the K Edge: Precision Spectroscopy and Absolute Cross-sections SO ASTROPHYSICAL JOURNAL LA English DT Article DE atomic data; atomic processes; ISM: atoms; line: identification; line: profiles; opacity ID X-RAY-ABSORPTION; ENERGY-LOSS SPECTROSCOPY; STRUCTURE LINE EMISSION; YOUNG STELLAR OBJECTS; HIGH-RESOLUTION; INTERSTELLAR-MEDIUM; SYNCHROTRON-RADIATION; TRANSITION-PROBABILITIES; PHOTOABSORPTION SPECTRUM; SHELL PHOTOIONIZATION AB Single, double, and triple photoionization of Ne+ ions by single photons have been investigated at the synchrotron radiation source PETRA III in Hamburg, Germany. Absolute cross-sections were measured by employing the photon-ion merged-beams technique. Photon energies were between about 840 and 930 eV, covering the range from the lowest-energy resonances associated with the excitation of one single K-shell electron up to double excitations involving one K-and one L-shell electron, well beyond the K-shell ionization threshold. Also, photoionization of neutral Ne was investigated just below the K edge. The chosen photon energy bandwidths were between 32 and 500 meV, facilitating the determination of natural line widths. The uncertainty of the energy scale is estimated to be 0.2 eV. For comparison with existing theoretical calculations, astrophysically relevant photoabsorption cross-sections were inferred by summing the measured partial ionization channels. Discussion of the observed resonances in the different final ionization channels reveals the presence of complex Auger-decay mechanisms. The ejection of three electrons from the lowest K-shell-excited Ne+(1s2s(2)2p(6) S-2(1/2)) level, for example, requires cooperative interaction of at least four electrons. C1 [Mueller, Alfred; Bernhardt, Dietrich; Borovik, Alexander, Jr.; Buhr, Ticia; Hellhund, Jonas; Holste, Kristof; Schippers, Stefan] Justus Liebig Univ Giessen, Inst Atom & Mol Phys, Leihgesterner Weg 217, D-35392 Giessen, Germany. [Borovik, Alexander, Jr.; Buhr, Ticia; Holste, Kristof; Schippers, Stefan] Justus Liebig Univ Giessen, Phys Inst 1, Heinrich Buff Ring 16, D-35392 Giessen, Germany. [Kilcoyne, A. L. David] Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Klumpp, Stephan; Martins, Michael] Univ Hamburg, Inst Expt Phys, Luruper Chaussee 149, D-22761 Hamburg, Germany. [Klumpp, Stephan] FS FL, DESY Photon Sci, Notkestr 85, D-22607 Hamburg, Germany. [Ricz, Sandor] Hungarian Acad Sci, Inst Nucl Res, Bem Ter 18-c, H-4026 Debrecen, Hungary. [Seltmann, Joern; Viefhaus, Jens] FS PE, DESY Photon Sci, Notkestr 85, D-22607 Hamburg, Germany. RP Muller, A (reprint author), Justus Liebig Univ Giessen, Inst Atom & Mol Phys, Leihgesterner Weg 217, D-35392 Giessen, Germany. RI Kilcoyne, David/I-1465-2013; Muller, Alfred/A-3548-2009; OI Muller, Alfred/0000-0002-0030-6929; Martins, Michael/0000-0002-1228-5029 FU Bundesministerium fur Bildung und Forschung, Germany [05K10RG1, 05K10GUB, 05K16RG1, 05K16GUC]; U. S. Department of Energy [DE-AC0205CH11231] FX We are grateful for several grants (contract numbers 05K10RG1, 05K10GUB, 05K16RG1, and 05K16GUC) from the Bundesministerium fur Bildung und Forschung, Germany. A.L.D.K. acknowledges support by the Director, Office of Science, Office of Basic Energy Sciences, of the U. S. Department of Energy under Contract No. DE-AC0205CH11231. We thank the P04 beamline team, Leif Glaser, Frank Scholz, and Gregor Hartmann, for their valued support. We thank Kaja Schubert, Hamburg University, for her help in some of the present measurements. We also thank Tom Gorczyca and Mike Witthoeft for helpful communications concerning the numerical data of their calculations. We are grateful to Masahiro Kato for providing the numerical data of his and his colleagues' experimental results on photoabsorption by neutral neon. NR 92 TC 0 Z9 0 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD FEB 20 PY 2017 VL 836 IS 2 AR 166 DI 10.3847/1538-4357/836/2/166 PG 19 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN3OI UT WOS:000395917400007 ER PT J AU Alderman, OLG Benmore, CJ Weber, JKR Skinner, LB Tamalonis, AJ Sendelbach, S Hebden, A Williamson, MA AF Alderman, O. L. G. Benmore, C. J. Weber, J. K. R. Skinner, L. B. Tamalonis, A. J. Sendelbach, S. Hebden, A. Williamson, M. A. TI The structure of liquid UO2-x in reducing gas atmospheres SO APPLIED PHYSICS LETTERS LA English DT Article ID URANIUM-DIOXIDE; THERMOPHYSICAL PROPERTIES; TRANSITION; SIMULATION; DYNAMICS; DETECTOR; SYSTEM AB High energy X-ray diffraction experiments performed on hypostoichiometric UO2-x liquids in reducing gas mixtures of 95% Ar:5%CO and 95% Ar:5%H-2 are compared to that conducted in a pure Ar atmosphere [Skinner et al., Science 346, 984 (2014)]. The measurements are pertinent to severe accident scenarios at nuclear reactors, where core melts can encounter reducing conditions and further shed light on the oxide chemistry of the low valence states of uranium, particularly U(III), which become stable only at very high temperatures and low oxygen potentials. The radioactive samples were melted by floating small spheres of material using an aerodynamic levitator and heating with a laser beam. In the more reducing environments, a 1.7% shift to lower Q-values is observed in the position of the principal peak of the measured X-ray structure factors, compared to the more oxidizing Ar environment. This corresponds to an equivalent elongation in the U-U nearest neighbor distances and the U-U periodicity. The U-O peak (modal) bond-length, as measured from the real-space total correlation functions, is also observed to expand by 0.9-1.6% under reducing conditions, consistent with the presence of 15-27% U3+ cations, assuming constant U-O coordination number. The slightly larger U-U elongation, as compared to the U-O elongation, is interpreted as a slight increase in U-O-U bond angles. Difficulties concerning the determination of the hypostoichiometry, x, are discussed, along with the future directions for related research. Published by AIP Publishing. C1 [Alderman, O. L. G.; Weber, J. K. R.; Tamalonis, A. J.; Sendelbach, S.] Mat Dev Inc, 3090 Daniels Court, Arlington Hts, IL 60004 USA. [Alderman, O. L. G.; Benmore, C. J.; Weber, J. K. R.; Skinner, L. B.] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Skinner, L. B.] SUNY Stony Brook, Inst Mineral Phys, Stony Brook, NY 11794 USA. [Hebden, A.; Williamson, M. A.] Argonne Natl Lab, Nucl Engn, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Alderman, OLG (reprint author), Mat Dev Inc, 3090 Daniels Court, Arlington Hts, IL 60004 USA.; Alderman, OLG (reprint author), Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM o.alderman@gmail.com; benmore@anl.gov OI Alderman, Oliver/0000-0002-2342-811X; Weber, Richard/0000-0002-2145-1279; Skinner, Lawrie/0000-0001-7317-1642 FU DOE Office of Science [DE-AC02-06CH11357] FX This research used the resources of the Advanced Photon Source, U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 33 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 20 PY 2017 VL 110 IS 8 AR 081904 DI 10.1063/1.4977035 PG 5 WC Physics, Applied SC Physics GA EL6WH UT WOS:000394762600018 ER PT J AU Kuciauskas, D Myers, TH Barnes, TM Jensen, SA Motz, AMA AF Kuciauskas, Darius Myers, Thomas H. Barnes, Teresa M. Jensen, Soren A. Motz, Alyssa M. Allende TI Time-resolved correlative optical microscopy of charge-carrier transport, recombination, and space-charge fields in CdTe heterostructures SO APPLIED PHYSICS LETTERS LA English DT Article ID OPEN-CIRCUIT VOLTAGE; SOLAR-CELLS; GENERATION; EFFICIENCY; DIFFUSION; 1V AB From time- and spatially resolved optical measurements, we show that extended defects can have a large effect on the charge-carrier recombination in II-VI semiconductors. In CdTe double heterostructures grown by molecular beam epitaxy on the InSb (100)-orientation substrates, we characterized the extended defects and found that near stacking faults the space-charge field extends by 2-5 mu m. Charge carriers drift (with the space-charge field strength of 730-1,360V cm(-1)) and diffuse (with the mobility of 260 +/- 30 cm(2) V-1 s(-1)) toward the extended defects, where the minority-carrier lifetime is reduced from 560 ns to 0.25 ns. Therefore, the extended defects are nonradiative recombination sinks that affect areas significantly larger than the typical crystalline grains in II-VI solar cells. From the correlative time-resolved photoluminescence and second-harmonic generation microscopy data, we developed a band-diagram model that can be used to analyze the impact of extended defects on solar cells and other electronic devices. Published by AIP Publishing. C1 [Kuciauskas, Darius; Barnes, Teresa M.; Jensen, Soren A.] Natl Renewable Energy Lab, 15013 Denver W Pkwy, Golden, CO 80401 USA. [Myers, Thomas H.] Texas State Univ, Texas Mat Sci Engn & Commercializat Program, 601 Univ Dr, San Marcos, TX 78666 USA. [Motz, Alyssa M. Allende] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA. RP Kuciauskas, D (reprint author), Natl Renewable Energy Lab, 15013 Denver W Pkwy, Golden, CO 80401 USA. EM darius.kuciauskas@nrel.gov OI Kuciauskas, Darius/0000-0001-8091-5718 FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to do so, for the U.S. Government purposes. NR 33 TC 0 Z9 0 U1 2 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 20 PY 2017 VL 110 IS 8 AR 083905 DI 10.1063/1.4976696 PG 5 WC Physics, Applied SC Physics GA EL6WH UT WOS:000394762600048 ER PT J AU Lioi, DB Gosztola, DJ Wiederrecht, GP Karapetrov, G AF Lioi, David B. Gosztola, David J. Wiederrecht, Gary P. Karapetrov, Goran TI Photon-induced selenium migration in TiSe2 SO APPLIED PHYSICS LETTERS LA English DT Article ID DENSITY-WAVE TRANSITION; THERMOELECTRIC PROPERTIES; SUPERLATTICE FORMATION; ELECTRONIC-STRUCTURE; TITANIUM DISELENIDE; RAMAN; 1T-TISE2; DICHALCOGENIDES; DEFECTS; GROWTH AB TiSe2 is a member of the transition metal dichalcogenide family of layered van der Waals materials that exhibits some distinct electronic and optical properties. Here, we perform the Raman spectroscopy and microscopy studies on single crystal TiSe2 to investigate the thermal and photon-induced defects associated with the diffusion of selenium to the surface. Additional phonon peaks near 250 cm(-1) are observed in the laser-irradiated regions that are consistent with the formation of amorphous and nanocrystalline selenium on the surface. Temperature dependent studies of the threshold temperature and laser intensity necessary to initiate selenium migration to the surface show an activation barrier for the process of 1.55 eV. The impact of these results on the properties of strongly correlated electron states in TiSe2 is discussed. Published by AIP Publishing. C1 [Lioi, David B.; Karapetrov, Goran] Drexel Univ, Dept Phys, Philadelphia, PA 19104 USA. [Gosztola, David J.; Wiederrecht, Gary P.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Karapetrov, G (reprint author), Drexel Univ, Dept Phys, Philadelphia, PA 19104 USA. EM goran@drexel.edu FU National Science Foundation [ECCS-1408151]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Ministry of Science of Montenegro [01-682] FX We would like to acknowledge the support by the National Science Foundation under Grant No. ECCS-1408151. The use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We would like to thank T. Polakovic for assistance with scanning electron microscopy. G.K. would like to acknowledge support by the Ministry of Science of Montenegro, under Contract No. 01-682. NR 44 TC 0 Z9 0 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 20 PY 2017 VL 110 IS 8 AR 081901 DI 10.1063/1.4976745 PG 4 WC Physics, Applied SC Physics GA EL6WH UT WOS:000394762600015 ER PT J AU Abeysekara, AU Archambault, S Archer, A Benbow, W Bird, R Buchovecky, M Buckley, JH Bugaev, V Byrum, K Cerruti, M Chen, X Ciupik, L Cui, W Dickinson, HJ Eisch, JD Errando, M Falcone, A Feng, Q Finley, JP Fleischhack, H Fortson, L Furniss, A Gillanders, GH Griffin, S Grube, J Hutten, M Hakansson, N Hanna, D Holder, J Humensky, TB Johnson, CA Kaaret, P Kar, P Kertzman, M Kieda, D Krause, M Krennrich, F Kumar, S Lang, MJ Maier, G McArthur, S McCann, A Meagher, K Moriarty, P Mukherjee, R Nguyen, T Nieto, D Ong, RA Otte, AN Park, N Pelassa, V Pohl, M Popkow, A Pueschel, E Quinn, J Ragan, K Reynolds, PT Richards, GT Roache, E Rulten, C Santander, M Sembroski, GH Shahinyan, K Staszak, D Telezhinsky, I Tucci, JV Tyler, J Wakely, SP Weiner, OM Weinstein, A Wilhelm, A Williams, DA Fegan, S Giebels, B Horan, D Berdyugin, A Kuan, J Lindfors, E Nilsson, K Oksanen, A Prokoph, H Reinthal, R Takalo, L Zefi, F AF Abeysekara, A. U. Archambault, S. Archer, A. Benbow, W. Bird, R. Buchovecky, M. Buckley, J. H. Bugaev, V. Byrum, K. Cerruti, M. Chen, X. Ciupik, L. Cui, W. Dickinson, H. J. Eisch, J. D. Errando, M. Falcone, A. Feng, Q. Finley, J. P. Fleischhack, H. Fortson, L. Furniss, A. Gillanders, G. H. Griffin, S. Grube, J. Hutten, M. Hakansson, N. Hanna, D. Holder, J. Humensky, T. B. Johnson, C. A. Kaaret, P. Kar, P. Kertzman, M. Kieda, D. Krause, M. Krennrich, F. Kumar, S. Lang, M. J. Maier, G. McArthur, S. McCann, A. Meagher, K. Moriarty, P. Mukherjee, R. Nguyen, T. Nieto, D. Ong, R. A. Otte, A. N. Park, N. Pelassa, V. Pohl, M. Popkow, A. Pueschel, E. Quinn, J. Ragan, K. Reynolds, P. T. Richards, G. T. Roache, E. Rulten, C. Santander, M. Sembroski, G. H. Shahinyan, K. Staszak, D. Telezhinsky, I. Tucci, J. V. Tyler, J. Wakely, S. P. Weiner, O. M. Weinstein, A. Wilhelm, A. Williams, D. A. Fegan, S. Giebels, B. Horan, D. Berdyugin, A. Kuan, J. Lindfors, E. Nilsson, K. Oksanen, A. Prokoph, H. Reinthal, R. Takalo, L. Zefi, F. CA VERITAS Collaboration Fermi-LAT Collaboration TI A Luminous and Isolated Gamma-Ray Flare from the Blazar B2 1215+30 SO ASTROPHYSICAL JOURNAL LA English DT Article DE BL Lacertae objects: individual (B2 1215+30, VER J1217+301); galaxies: active; galaxies: jets; galaxies: nuclei; gamma rays: galaxies ID LARGE-AREA TELESCOPE; BL LACERTAE OBJECTS; SWIFT ULTRAVIOLET/OPTICAL TELESCOPE; SPECTRAL ENERGY-DISTRIBUTIONS; ACTIVE GALACTIC NUCLEI; MULTIWAVELENGTH OBSERVATIONS; PARTICLE-ACCELERATION; SOURCE CATALOG; RECONNECTION; DISCOVERY AB B2 1215+30 is a BL-Lac-type blazar that was first detected at TeV energies by the MAGIC atmospheric Cherenkov telescopes and subsequently confirmed by the Very Energetic Radiation Imaging Telescope Array System (VERITAS) observatory with data collected between 2009 and 2012. In 2014 February 08, VERITAS detected a large-amplitude flare from B2. 1215+30 during routine monitoring observations of the blazar 1ES. 1218+304, located in the same field of view. The TeV flux reached 2.4 times the Crab Nebula flux with a variability timescale of <3.6 hr. Multiwavelength observations with Fermi-LAT, Swift, and the Tuorla Observatory revealed a correlated high GeV flux state and no significant optical counterpart to the flare, with a spectral energy distribution where the gamma-ray luminosity exceeds the synchrotron luminosity. When interpreted in the framework of a onezone leptonic model, the observed emission implies a high degree of beaming, with Doppler factor delta > 10, and an electron population with spectral index p < 2.3. C1 [Abeysekara, A. U.; Kar, P.; Kieda, D.] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. [Archambault, S.; Griffin, S.; Hanna, D.; McCann, A.; Ragan, K.; Tyler, J.] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada. [Archer, A.; Buckley, J. H.; Bugaev, V.; Errando, M.] Washington Univ, Dept Phys, St Louis, MO 63130 USA. [Benbow, W.; Cerruti, M.; Pelassa, V.; Roache, E.] Harvard Smithsonian Ctr Astrophys, Fred Lawrence Whipple Observ, Amado, AZ 85645 USA. [Bird, R.; Pueschel, E.; Quinn, J.] Univ Coll Dublin, Sch Phys, Dublin 4, Ireland. [Buchovecky, M.; Ong, R. A.; Popkow, A.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. [Byrum, K.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Chen, X.; Hakansson, N.; Pohl, M.; Telezhinsky, I.; Wilhelm, A.] Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany. [Chen, X.; Fleischhack, H.; Hutten, M.; Krause, M.; Maier, G.; Pohl, M.; Telezhinsky, I.; Wilhelm, A.] DESY, Platanenallee 6, D-15738 Zeuthen, Germany. [Ciupik, L.; Grube, J.] Adler Planetarium & Astron Museum, Dept Astron, Chicago, IL 60605 USA. [Cui, W.; Feng, Q.; Finley, J. P.; McArthur, S.; Sembroski, G. H.; Tucci, J. V.] Purdue Univ, Dept Phys & Astron, W Lafayette, IN 47907 USA. [Cui, W.] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China. [Cui, W.] Tsinghua Univ, Ctr Astrophys, Beijing 100084, Peoples R China. [Dickinson, H. J.; Eisch, J. D.; Krennrich, F.; Weinstein, A.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Errando, M.; Mukherjee, R.; Santander, M.] Columbia Univ, Barnard Coll, Dept Phys & Astron, New York, NY 10027 USA. [Falcone, A.] Penn State Univ, Davey Lab 525, Dept Astron & Astrophys, University Pk, PA 16802 USA. [Fortson, L.; Rulten, C.; Shahinyan, K.] Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA. [Furniss, A.] Calif State Univ East Bay, Dept Phys, Hayward, CA 94542 USA. [Gillanders, G. H.; Lang, M. J.; Moriarty, P.] Natl Univ Ireland Galway, Sch Phys, Univ Rd, Galway, Ireland. [Holder, J.; Kumar, S.] Univ Delaware, Dept Phys & Astron, Newark, DE 19716 USA. [Holder, J.; Kumar, S.] Univ Delaware, Bartol Res Inst, Newark, DE 19716 USA. [Humensky, T. B.; Nieto, D.; Weiner, O. M.; Kuan, J.] Columbia Univ, Dept Phys, 538 W 120th St, New York, NY 10027 USA. [Johnson, C. A.; Williams, D. A.] Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Santa Cruz, CA 95064 USA. [Johnson, C. A.; Williams, D. A.] Univ Calif Santa Cruz, Dept Phys, Santa Cruz, CA 95064 USA. [Kaaret, P.] Univ Iowa, Dept Phys & Astron, Van Allen Hall, Iowa City, IA 52242 USA. [Kertzman, M.] Depauw Univ, Dept Phys & Astron, Greencastle, IN 46135 USA. [Meagher, K.; Nguyen, T.; Otte, A. N.; Richards, G. T.] Georgia Inst Technol, Sch Phys, 837 State St NW, Atlanta, GA 30332 USA. [Meagher, K.; Nguyen, T.; Otte, A. N.; Richards, G. T.] Georgia Inst Technol, Ctr Relativist Astrophys, 837 State St NW, Atlanta, GA 30332 USA. [Park, N.; Staszak, D.; Wakely, S. P.] Univ Chicago, Enrico Fermi Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA. [Reynolds, P. T.] Cork Inst Technol, Dept Phys Sci, Cork, Ireland. [Fegan, S.; Giebels, B.; Horan, D.; Zefi, F.] Univ Paris Saclay, CNRS, IN2P3, Lab Leprince Ringuet,Ecole Polytech, F-91128 Palaiseau, France. [Berdyugin, A.; Lindfors, E.; Reinthal, R.; Takalo, L.] Univ Turku, Dept Phys & Astron, Tuorla Observ, Turku, Finland. [Nilsson, K.] Univ Turku, Finnish Ctr Astron ESO, Turku, Finland. [Oksanen, A.] Jyvaskylan Sirius Ry, Nyrola Observ, Palokka, Finland. [Prokoph, H.] Linnaeus Univ, Dept Phys & Elect Engn, SE-35195 Vaxjo, Sweden. RP Errando, M (reprint author), Washington Univ, Dept Phys, St Louis, MO 63130 USA.; Errando, M (reprint author), Columbia Univ, Barnard Coll, Dept Phys & Astron, New York, NY 10027 USA. EM errando@physics.wustl.edu; muk@astro.columbia.edu; sfegan@llr.in2p3.fr; zefi@llr.in2p3.fr OI Bird, Ralph/0000-0002-4596-8563 FU Alliance Program at Ecole Polytechnique and Columbia University; U.S. Department of Energy Office of Science; U.S. National Science Foundation; Smithsonian Institution; NSERC in Canada; National Aeronautics and Space Administration; Department of Energy in the United States; Commissariat a l'Energie Atomique; Centre National de la Recherche Scientifique/Institut National de Physique Nucleaire et de Physique des Particules in France; Agenzia Spaziale Italiana; Istituto Nazionale di Fisica Nucleare in Italy; Ministry of Education, Culture, Sports, Science and Technology (MEXT); High Energy Accelerator Research Organization (KEK); Japan Aerospace Exploration Agency (JAXA) in Japan; K. A. Wallenberg Foundation; Swedish Research Council; Swedish National Space Board in Sweden; Istituto Nazionale di Astrofisica in Italy; Centre National d'Etudes Spatiales in France FX The authors thank Markus Bottcher for valuable discussions about leptonic emission models and David Sanchez for providing useful comments on the draft. R.M. acknowledges support from the Alliance Program at Ecole Polytechnique and Columbia University. VERITAS research is supported by grants from the U.S. Department of Energy Office of Science, the U.S. National Science Foundation, and the Smithsonian Institution, and by NSERC in Canada. We acknowledge the excellent work of the technical support staff at the Fred Lawrence Whipple Observatory and at the collaborating institutions in the construction and operation of the instrument. The VERITAS Collaboration is grateful to Trevor Weekes for his seminal contributions and leadership in the field of very high energy gamma-ray astrophysics, which made this study possible. The Fermi-LAT Collaboration acknowledges generous ongoing support from a number of agencies and institutes that have supported both the development and the operation of the LAT, as well as scientific data analysis. These include the National Aeronautics and Space Administration and the Department of Energy in the United States; the Commissariat a l'Energie Atomique and the Centre National de la Recherche Scientifique/Institut National de Physique Nucleaire et de Physique des Particules in France; the Agenzia Spaziale Italiana and the Istituto Nazionale di Fisica Nucleare in Italy; the Ministry of Education, Culture, Sports, Science and Technology (MEXT), the High Energy Accelerator Research Organization (KEK), and Japan Aerospace Exploration Agency (JAXA) in Japan; and the K. A. Wallenberg Foundation, the Swedish Research Council, and the Swedish National Space Board in Sweden. Additional support for science analysis during the operations phase is gratefully acknowledged from the Istituto Nazionale di Astrofisica in Italy and the Centre National d'Etudes Spatiales in France. NR 51 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD FEB 20 PY 2017 VL 836 IS 2 AR 205 DI 10.3847/1538-4357/836/2/205 PG 6 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN1VI UT WOS:000395797900021 ER PT J AU Gianopoulos, CG Zhurov, VV Minasian, SG Batista, ER Jelsch, C Pinkerton, AA AF Gianopoulos, Christopher G. Zhurov, Vladimir V. Minasian, Stefan G. Batista, Enrique R. Jelsch, Christian Pinkerton, A. Alan TI Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K SO INORGANIC CHEMISTRY LA English DT Article ID CHARGE-DENSITY; CRYSTAL-STRUCTURE; COMPLEXES; TRANSITION; ANISOTROPY; COVALENCY; SYSTEMS; HALIDE; PHASE AB The electron density distribution of [PPh4] [UF6] was obtained from high-resolution X-ray diffraction data measured at 20 K. The electron density was modeled with an augmented Hansen-Coppens multipolar formalism. Topological analysis reveals that the U-F bond is of incipient covalent nature. Theoretical calculations add further support to the bonding description gleaned from the experimental model. The impact of the uranium anomalous dispersion terms on the refinement is also discussed. C1 [Gianopoulos, Christopher G.; Zhurov, Vladimir V.; Pinkerton, A. Alan] Univ Toledo, Dept Chem, Sch Green Chem & Engn, Toledo, OH 43606 USA. [Minasian, Stefan G.] LBNL, Berkeley, CA 94720 USA. [Batista, Enrique R.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Jelsch, Christian] Univ Lorraine, Inst Jean Barriol, CNRS, CRM2, F-54000 Vandoeuvre Les Nancy, France. RP Pinkerton, AA (reprint author), Univ Toledo, Dept Chem, Sch Green Chem & Engn, Toledo, OH 43606 USA. EM a.pinkerton@utoledo.edu FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the U.S. Department of Energy (DOE) [DE-SC0012403]; Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences Heavy Element Program of the U.S. DOE at LBNL [DE-AC02-05CH11231]; Heavy Element Chemistry Program of LANL - Office of BES of the U.S. DOE FX This work was funded by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the U.S. Department of Energy (DOE) through Grant DE-SC0012403. S.G.M. was supported by the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences Heavy Element Program of the U.S. DOE at LBNL under Contract DE-AC02-05CH11231. E.R.B. was funded by the Heavy Element Chemistry Program of LANL sponsored by the Office of BES of the U.S. DOE. NR 29 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD FEB 20 PY 2017 VL 56 IS 4 BP 1775 EP 1778 DI 10.1021/acs.inorgchem.6b02971 PG 4 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EL6ML UT WOS:000394736600002 PM 28165229 ER PT J AU Myers, TW Brown, KE Chavez, DE Scharff, RJ Veauthier, JM AF Myers, Thomas W. Brown, Kathryn E. Chavez, David E. Scharff, R. Jason Veauthier, Jacqueline M. TI Laser Initiation of Fe(II) Complexes of 4-Nitro-pyrazoly1 Substituted Tetrazine Ligands SO INORGANIC CHEMISTRY LA English DT Article ID IGNITABLE PRIMARY EXPLOSIVES; NANOPARTICLES; ABSORPTION; IGNITION; NITROGEN; OXIDE; PETN AB The synthesis and characterization of new 1,2,4-triazolyl and 4-nitro-pyrazoly1 substituted tetrazine ligands has been achieved. The strongly electron deficient 1,2,4-triazoly1 substituted ligands did not coordinate Fe(II) metal centers, while the mildly electron deficient 4-nitro-pyrazoly1 substituted ligands did coor&tate Fe(II) metal centers in a 2:1 ratio of ligand to metal. The thermal stability and mechanical sensitivity characteristics of the complexes are similar to the conventional explosive pentaerythritol tetranitrate. The complexes had strong absorption in the visible region of the spectrum that extended into the near -infrared. In spite of having improved oxygen balances, increased mechanical sensitivity, and similar absorption of NIR light to recently reported Fe(II) tetrazine complexes, these newly synthesized explosives were more difficult to initiate with Nd:YAG pulsed laser light. Specifically, the complexes required lower densities (0.9 g/cm(3)) to initiate at the same threshold utilized to initiate previous materials at higher densities (1.05 g/cm(3)). C1 [Myers, Thomas W.; Brown, Kathryn E.; Chavez, David E.; Scharff, R. Jason] Los Alamos Natl Lab, M Div, POB 1663, Los Alamos, NM 87544 USA. [Veauthier, Jacqueline M.] Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87544 USA. RP Myers, TW (reprint author), Los Alamos Natl Lab, M Div, POB 1663, Los Alamos, NM 87544 USA. EM twmyers@lanl.gov FU U.S. Department of Energy through the LANL LDRD Program; Director's Post-Doctoral Fellowship Program (PD fellowship); National Nuclear Security Administration of the U.S. Department of Energy [DE-ACS2-06NA25396] FX For financial support of this work, we acknowledge the U.S. Department of Energy through the LANL LDRD Program and the Director's Post-Doctoral Fellowship Program (PD fellowship to T.W.M.). Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy (contract DE-ACS2-06NA25396). NR 37 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD FEB 20 PY 2017 VL 56 IS 4 BP 2297 EP 2303 DI 10.1021/acs.inorgchem.6b02998 PG 7 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EL6ML UT WOS:000394736600058 PM 28145693 ER PT J AU Kublanov, IV Sigalova, OM Gavrilov, SN Lebedinsky, AV Rinke, C Kovaleva, O Chernyh, NA Ivanova, N Daum, C Reddy, BK Klenk, HP Spring, S Goker, M Reva, ON Miroshnichenko, ML Kyrpides, NC Woyke, T Gelfand, MS Bonch-Osmolovskaya, EA AF Kublanov, Ilya V. Sigalova, Olga M. Gavrilov, Sergey N. Lebedinsky, Alexander V. Rinke, Christian Kovaleva, Olga Chernyh, Nikolai A. Ivanova, Natalia Daum, Chris Reddy, B. K. Klenk, Hans-Peter Spring, Stefan Goeker, Markus Reva, Oleg N. Miroshnichenko, Margarita L. Kyrpides, Nikos C. Woyke, Tanja Gelfand, Mikhail S. Bonch-Osmolovskaya, Elizaveta A. TI Genomic Analysis of Caldithrix abyssi, the Thermophilic Anaerobic Bacterium of the Novel Bacterial Phylum Calditrichaeota SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE bacterial evolution; phylogenomics; taxonomy; phylum; Caldithrix; genomic analysis; sequencing ID ESCHERICHIA-COLI; PYROCOCCUS-FURIOSUS; ELEMENTAL SULFUR; SP-NOV.; TRANSCRIPTIONAL REGULATION; SUBSYSTEMS TECHNOLOGY; HYDROTHERMAL VENT; MESSENGER-RNA; GEN. NOV.; IN-VIVO AB The genome of Caldithrix abyssi, the first cultivated representative of a phylum-level bacterial lineage, was sequenced within the framework of Genomic Encyclopedia of Bacteria and Archaea (GEBA) project. The genomic analysis revealed mechanisms allowing this anaerobic bacterium to ferment peptides or to implement nitrate reduction with acetate or molecular hydrogen as electron donors. The genome encoded five different [NiFe]- and [FeFe]-hydrogenases, one of which, group 1 [NiFe]-hydrogenase, is presumably involved in lithoheterotrophic growth, three other produce H-2 during fermentation, and one is apparently bidirectional. The ability to reduce nitrate is determined by a nitrate reductase of the Nap family, while nitrite reduction to ammonia is presumably catalyzed by an octaheme cytochrome c nitrite reductase epsilon Hao. The genome contained genes of respiratory polysulfide/thiosulfate reductase, however, elemental sulfur and thiosulfate were not used as the electron acceptors for anaerobic respiration with acetate or H-2, probably due to the lack of the gene of the maturation protein. Nevertheless, elemental sulfur and thiosulfate stimulated growth on fermentable substrates (peptides), being reduced to sulfide, most probably through the action of the cytoplasmic sulfide dehydrogenase and/or NAD(P)-dependent [NiFe]-hydrogenase (sulfhydrogenase) encoded by the genome. Surprisingly, the genome of this anaerobic microorganism encoded all genes for cytochrome c oxidase, however, its maturation machinery seems to be non-operational due to genomic rearrangements of supplementary genes. Despite the fact that sugars were not among the substrates reported when C. abyssi was first described, our genomic analysis revealed multiple genes of glycoside hydrolases, and some of them were predicted to be secreted. This finding aided in bringing out four carbohydrates that supported the growth of C. abyssi: starch, cellobiose, glucomannan and xyloglucan. The genomic analysis demonstrated the ability of C. abyssi to synthesize nucleotides and most amino acids and vitamins. Finally, the genomic sequence allowed us to perform a phylogenomic analysis, based on 38 protein sequences, which confirmed the deep branching of this lineage and justified the proposal of a novel phylum Calditrichaeota. C1 [Kublanov, Ilya V.; Gavrilov, Sergey N.; Lebedinsky, Alexander V.; Kovaleva, Olga; Chernyh, Nikolai A.; Miroshnichenko, Margarita L.; Bonch-Osmolovskaya, Elizaveta A.] Russian Acad Sci, Winogradsky Inst Microbiol, Biotechnol Res Ctr, Moscow, Russia. [Sigalova, Olga M.; Gelfand, Mikhail S.] Russian Acad Sci, AA Kharkevich Inst Informat Transmiss Problems, Moscow, Russia. [Rinke, Christian] Univ Queensland, Australian Ctr Ecogen, Sch Chem & Mol Biosci, St Lucia, Qld, Australia. [Ivanova, Natalia; Daum, Chris; Reddy, B. K.; Kyrpides, Nikos C.; Woyke, Tanja] DOE Joint Genome Inst, Walnut Creek, CA USA. [Klenk, Hans-Peter] Newcastle Univ, Sch Biol, Newcastle Upon Tyne, Tyne & Wear, England. [Spring, Stefan; Goeker, Markus] Leibniz Inst DSMZ German Collect Microorganisms &, Braunschweig, Germany. [Reva, Oleg N.] Univ Pretoria, Dept Biochem, Ctr Bioinformat & Computat Biol, Pretoria, South Africa. [Woyke, Tanja] Lawrence Berkeley Natl Lab, Biol Data Management & Technol Ctr, Berkeley, CA USA. [Gelfand, Mikhail S.] Moscow MV Lomonosov State Univ, Dept Bioengn & Bioinformat, Moscow, Russia. [Gelfand, Mikhail S.] Skolkovo Inst Sci & Technol, Moscow, Russia. [Gelfand, Mikhail S.] Natl Res Univ, Fac Comp Sci, Higher Sch Econ, Moscow, Russia. RP Kublanov, IV (reprint author), Russian Acad Sci, Winogradsky Inst Microbiol, Biotechnol Res Ctr, Moscow, Russia. EM kublanov.ilya@gmail.com OI Spring, Stefan/0000-0001-6247-0938 FU U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231]; Russian Science Foundation (RSF) [14-24-00155]; RSF grant [14-24-00165]; Russian Foundation for Basic Research [14-04-00503] FX The work conducted by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, is supported under Contract No. DE-AC02-05CH11231. OS and MSG were supported by the Russian Science Foundation (RSF, grant 14-24-00155). EB-O and SG were supported by the RSF grant 14-24-00165. IK, NC, AL, and MM were supported by the Russian Foundation for Basic Research grant 14-04-00503. NR 100 TC 0 Z9 0 U1 7 U2 7 PU FRONTIERS MEDIA SA PI LAUSANNE PA PO BOX 110, EPFL INNOVATION PARK, BUILDING I, LAUSANNE, 1015, SWITZERLAND SN 1664-302X J9 FRONT MICROBIOL JI Front. Microbiol. PD FEB 20 PY 2017 VL 8 AR 195 DI 10.3389/fmicb.2017.00195 PG 16 WC Microbiology SC Microbiology GA EL1IF UT WOS:000394373200001 PM 28265262 ER PT J AU Liu, J Dauphas, N Roskosz, M Hu, MY Yang, H Bi, WL Zhao, JY Alp, EE Hu, JY Lin, JF AF Liu, Jin Dauphas, Nicolas Roskosz, Mathieu Hu, Michael Y. Yang, Hong Bi, Wenli Zhao, Jiyong Alp, Esen E. Hu, Justin Y. Lin, Jung-Fu TI Iron isotopic fractionation between silicate mantle and metallic core at high pressure SO NATURE COMMUNICATIONS LA English DT Article ID EARTHS MANTLE; SOUND VELOCITIES; REDOX STATE; MAGMA OCEAN; PLANETARY; ACCRETION; MARS; DIFFERENTIATION; CALIBRATION; PERIDOTITES AB The +0.1 parts per thousand elevated Fe-56/Fe-54 ratio of terrestrial basalts relative to chondrites was proposed to be a fingerprint of core-mantle segregation. However, the extent of iron isotopic fractionation between molten metal and silicate under high pressure-temperature conditions is poorly known. Here we show that iron forms chemical bonds of similar strengths in basaltic glasses and iron-rich alloys, even at high pressure. From the measured mean force constants of iron bonds, we calculate an equilibrium iron isotope fractionation between silicate and iron under core formation conditions in Earth of similar to 0-0.02 parts per thousand, which is small relative to the +0.1 parts per thousand shift of terrestrial basalts. This result is unaffected by small amounts of nickel and candidate core-forming light elements, as the isotopic shifts associated with such alloying are small. This study suggests that the variability in iron isotopic composition in planetary objects cannot be due to core formation. C1 [Liu, Jin; Lin, Jung-Fu] Univ Texas Austin, Jackson Sch Geosci, Dept Geol Sci, Austin, TX 78712 USA. [Dauphas, Nicolas; Hu, Justin Y.] Univ Chicago, Dept Geophys Sci, 5734 South Ellis Ave, Chicago, IL 60637 USA. [Dauphas, Nicolas] Univ Chicago, Enrico Fermi Inst, 5734 South Ellis Ave, Chicago, IL 60637 USA. [Roskosz, Mathieu] Sorbonne Univ, UPMC, IRD, MNHN,IMPMC UMR CNRS 7590, 61 Rue Buffon, F-75005 Paris, France. [Hu, Michael Y.; Bi, Wenli; Zhao, Jiyong; Alp, Esen E.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Yang, Hong; Lin, Jung-Fu] Ctr High Pressure Sci & Technol Adv Res HPSTAR, Shanghai 201203, Peoples R China. [Bi, Wenli] Univ Illinois, Dept Geol, Urbana, IL 61801 USA. [Liu, Jin] Stanford Univ, Dept Geol Sci, Stanford, CA 94305 USA. RP Liu, J; Lin, JF (reprint author), Univ Texas Austin, Jackson Sch Geosci, Dept Geol Sci, Austin, TX 78712 USA.; Dauphas, N (reprint author), Univ Chicago, Dept Geophys Sci, 5734 South Ellis Ave, Chicago, IL 60637 USA.; Lin, JF (reprint author), Ctr High Pressure Sci & Technol Adv Res HPSTAR, Shanghai 201203, Peoples R China.; Liu, J (reprint author), Stanford Univ, Dept Geol Sci, Stanford, CA 94305 USA. EM jinliu@utexas.edu; dauphas@uchicago.edu; afu@jsg.utexas.edu OI Liu, Jin/0000-0002-1670-8199 FU US National Science Foundation Geophysics Program; Center for High Pressure Science and Technology Advanced Research (HPSTAR); NSAF [U1530402]; NSF [EAR150259, EAR144495]; NASA [NNX14AK09G, OJ-30381-0036A, NNX15AJ25G]; French ANR [2011JS56 004 01]; Consortium for Materials Properties Research in Earth Sciences (COMPRES), the National Science Foundation (NSF) [DMR-1104742]; DOE Office of Science [DE-AC02-06CH11357]; US National Science Foundation CSEDI Program FX We thank L. Dubrovinsky for providing the 57Fe-enriched Fe86.8Ni8.6Si4.6 alloy sample and Y. Fei for providing the 57Fe-enriched Fe3S sample. We thank J. Yang for experimental assistance and I. Kuang for assisting with editing the manuscript. J.-F.L. acknowledges support from the US National Science Foundation Geophysics and CSEDI Programs as well as the Center for High Pressure Science and Technology Advanced Research (HPSTAR). HPSTAR is supported by NSAF (Grant Number U1530402). N.D. acknowledges support from NSF (Cooperative Studies of the Earth's Deep Interior, EAR150259; Petrology and Geochemistry, EAR144495) and NASA (Laboratory Analysis of Returned Samples, NNX14AK09G; Cosmochemistry, OJ-30381-0036A and NNX15AJ25G). M.R. acknowledges support from the French ANR (2011JS56 004 01, FrIHIDDA). W.B. acknowledges the support from the Consortium for Materials Properties Research in Earth Sciences (COMPRES), the National Science Foundation (NSF) through Grant Number DMR-1104742. We acknowledge GSECARS and HPCAT of the Advanced Photon Source for use of the diffraction and ruby facilities. This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. We thank three anonymous reviewers for providing very constructive comments and suggestions. NR 56 TC 0 Z9 0 U1 7 U2 7 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 20 PY 2017 VL 8 AR 14377 DI 10.1038/ncomms14377 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL2NE UT WOS:000394455700001 PM 28216664 ER PT J AU Zhang, ZJ Sheng, HW Wang, ZJ Gludovatz, B Zhang, Z George, EP Yu, Q Mao, SX Ritchie, RO AF Zhang, Zijiao Sheng, Hongwei Wang, Zhangjie Gludovatz, Bernd Zhang, Ze George, Easo P. Yu, Qian Mao, Scott X. Ritchie, Robert O. TI Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloy SO NATURE COMMUNICATIONS LA English DT Article ID STACKING-FAULT ENERGY; STRAIN-RATE SENSITIVITY; INITIO MOLECULAR-DYNAMICS; SOLID-SOLUTION ALLOYS; DEFORMATION-BEHAVIOR; NANOTWINNED COPPER; TENSILE PROPERTIES; DAMAGE-TOLERANCE; GRAIN-BOUNDARIES; NANOSCALE TWINS AB Combinations of high strength and ductility are hard to attain in metals. Exceptions include materials exhibiting twinning-induced plasticity. To understand how the strength-ductility trade-off can be defeated, we apply in situ, and aberration-corrected scanning, transmission electron microscopy to examine deformation mechanisms in the medium-entropy alloy CrCoNi that exhibits one of the highest combinations of strength, ductility and toughness on record. Ab initio modelling suggests that it has negative stacking-fault energy at 0K and high propensity for twinning. With deformation we find that a three-dimensional (3D) hierarchical twin network forms from the activation of three twinning systems. This serves a dual function: conventional twin-boundary (TB) strengthening from blockage of dislocations impinging on TBs, coupled with the 3D twin network which offers pathways for dislocation glide along, and cross-slip between, intersecting TB-matrix interfaces. The stable twin architecture is not disrupted by interfacial dislocation glide, serving as a continuous source of strength, ductility and toughness. C1 [Zhang, Zijiao; Zhang, Ze; Yu, Qian; Mao, Scott X.] Zhejiang Univ, Ctr Electron Microscopy, Dept Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China. [Zhang, Zijiao; Zhang, Ze; Yu, Qian; Mao, Scott X.] Zhejiang Univ, Dept Mat Sci & Engn, State Key Lab Silicon Mat, Hangzhou 310027, Zhejiang, Peoples R China. [Sheng, Hongwei] George Mason Univ, Dept Phys & Astron, Fairfax, VA 22030 USA. [Wang, Zhangjie] Xi An Jiao Tong Univ, Dept Mat Sci & Engn, Xian 710049, Peoples R China. [Gludovatz, Bernd; Ritchie, Robert O.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [George, Easo P.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Mao, Scott X.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Yu, Q; Mao, SX (reprint author), Zhejiang Univ, Ctr Electron Microscopy, Dept Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China.; Yu, Q; Mao, SX (reprint author), Zhejiang Univ, Dept Mat Sci & Engn, State Key Lab Silicon Mat, Hangzhou 310027, Zhejiang, Peoples R China.; Ritchie, RO (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Mao, SX (reprint author), Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA.; Ritchie, RO (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM yu_qian@zju.edu.cn; sxm2@pitt.edu; roritchie@lbl.gov RI Ritchie, Robert/A-8066-2008; OI Ritchie, Robert/0000-0002-0501-6998; Gludovatz, Bernd/0000-0002-2420-3879 FU Chinese 1000-Youth-Talent Plan; State Key Program for Basic Research in China [2015CB65930]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division through the Materials Science and Technology Division at the Oak Ridge National Laboratory; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division through the Mechanical Behaviour of Materials Program (KC13) at the Lawrence Berkeley National Laboratory (LBNL) [DE-AC02-05CH11231]; NSF [DMR-1611064]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Chinese 1000-Youth-Talent Plan (for Q.Y.) and the State Key Program for Basic Research in China under Grant No. 2015CB65930 (for Z.Z., Z.W., Z.Z. & S.X.M.), and by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division through the Materials Science and Technology Division at the Oak Ridge National Laboratory (for E.P.G.) and through the Mechanical Behaviour of Materials Program (KC13) under contract no. DE-AC02-05CH11231 at the Lawrence Berkeley National Laboratory (LBNL) (for B.G. and R.O.R.). Work at GMU was supported by the NSF under Grant No. DMR-1611064. We acknowledge the use of the aberration-corrected TEAM0.5 transmission electron microscope at the National Center for Electron Microscopy at LBNL, which is supported by the Office of Science of the U.S. Department of Energy also under contract no. DE-AC02-05CH11231 and the Center for Computational Materials Science at the Institute for Materials Research, Tohoku University, for use of the SR16000 supercomputing facilities. NR 70 TC 0 Z9 0 U1 28 U2 28 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 20 PY 2017 VL 8 AR 14390 DI 10.1038/ncomms14390 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL2NG UT WOS:000394455900001 PM 28218267 ER PT J AU Knoller, A Runcevski, T Dinnebier, RE Bill, J Burghard, Z AF Knoeller, Andrea Runcevski, Tomce Dinnebier, Robert E. Bill, Joachim Burghard, Zaklina TI Cuttlebone-like V2O5 Nanofibre Scaffolds - Advances in Structuring Cellular Solids SO SCIENTIFIC REPORTS LA English DT Article ID MECHANICAL-PROPERTIES; POROUS CERAMICS; FREEZE; BONE AB The synthesis of ceramic materials combining high porosity and permeability with good mechanical stability is challenging, as optimising the latter requires compromises regarding the first two properties. Nonetheless, significant progress can be made in this direction by taking advantage of the structural design principles evolved by nature. Natural cellular solids achieve good mechanical stability via a defined hierarchical organisation of the building blocks they are composed of. Here, we report the first synthetic, ceramic-based scaffold whose architecture closely mimics that of cuttlebone - a structural biomaterial whose porosity exceeds that of most other natural cellular solids, whilst preserving an excellent mechanical strength. The nanostructured, single-component scaffold, obtained by ice-templated assembly of V2O5 nanofibres, features a highly sophisticated and elaborate architecture of equally spaced lamellas, which are regularly connected by pillars as lamella support. It displays an unprecedented porosity of 99.8 %, complemented by an enhanced mechanical stability. This novel bioinspired, functional material not only displays mechanical characteristics similar to natural cuttlebone, but the multifunctionality of the V2O5 nanofibres also renders possible applications, including catalysts, sensors and electrodes for energy storage. C1 [Knoeller, Andrea; Bill, Joachim; Burghard, Zaklina] Univ Stuttgart, Inst Mat Sci, Heisenbergstr 3, D-70569 Stuttgart, Germany. [Runcevski, Tomce] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Runcevski, Tomce] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Dinnebier, Robert E.] Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany. RP Burghard, Z (reprint author), Univ Stuttgart, Inst Mat Sci, Heisenbergstr 3, D-70569 Stuttgart, Germany. EM zaklina.burghard@imw.uni-stuttgart.de FU Max-Planck-Institutes in Stuttgart, Germany; DFG [BI 469/17-2]; International Max-Planck Research School for Condensed Matter Science FX The authors thank F. Adams for conducting XRD measurements, S. Schildt for taking the photos, R. Segar for proofreading as well as the department of J. Spatz and the scientific facility Nanostrukturlabor of J. Weis from the Max-Planck-Institutes in Stuttgart, Germany, for their support and equipment access. Financial support by the DFG (BI 469/17-2), International Max-Planck Research School for Condensed Matter Science and Landesgraduiertenfoderung is highly appreciated. NR 26 TC 0 Z9 0 U1 9 U2 9 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 20 PY 2017 VL 7 AR 42951 DI 10.1038/srep42951 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL0SU UT WOS:000394332900001 PM 28218301 ER PT J AU Kondovych, S Luk'yanchuk, I Baturina, TI Vinokur, VM AF Kondovych, Svitlana Luk'yanchuk, Igor Baturina, Tatyana I. Vinokur, Valerii M. TI Gate-tunable electron interaction in high-kappa dielectric films SO SCIENTIFIC REPORTS LA English DT Article ID METAL-INSULATOR-TRANSITION; TIN FILMS; SUPERINSULATOR AB The two-dimensional (2D) logarithmic character of Coulomb interaction between charges and the resulting logarithmic confinement is a remarkable inherent property of high dielectric constant (high-kappa) thin films with far reaching implications. Most and foremost, this is the charge Berezinskii-Kosterlitz-Thouless transition with the notable manifestation, low-temperature superinsulating topological phase. Here we show that the range of the confinement can be tuned by the external gate electrode and unravel a variety of electrostatic interactions in high-k films. We find that by reducing the distance from the gate to the film, we decrease the spatial range of the 2D long-range logarithmic interaction, changing it to predominantly dipolar or even to exponential one at lateral distances exceeding the dimension of the film-gate separation. Our findings offer a unique laboratory for the in-depth study of topological phase transitions and related phenomena that range from criticality of quantum metal- and superconductor-insulator transitions to the effects of charge-trapping and Coulomb scalability in memory nanodevices. C1 [Kondovych, Svitlana; Luk'yanchuk, Igor] Univ Picardie, Lab Condensed Matter Phys, F-80000 Amiens, France. [Luk'yanchuk, Igor] ITMO Univ, 49 Kronverksky Pr, St Petersburg 197101, Russia. [Baturina, Tatyana I.] Univ Regensburg, Univ Str 31, D-93053 Regensburg, Germany. [Baturina, Tatyana I.] AV Rzhanov Inst Semicond Phys SB RAS, 13 Lavrentjev Ave, Novosibirsk 630090, Russia. [Baturina, Tatyana I.] Novosibirsk State Univ, Pirogova Str 2, Novosibirsk 630090, Russia. [Vinokur, Valerii M.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Lemont, IL 60439 USA. [Vinokur, Valerii M.] Univ Chicago, Computat Inst, 5735 S Ellis Ave, Chicago, IL 60637 USA. RP Vinokur, VM (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Lemont, IL 60439 USA.; Vinokur, VM (reprint author), Univ Chicago, Computat Inst, 5735 S Ellis Ave, Chicago, IL 60637 USA. EM vinokour@anl.gov FU ITN-NOTEDEV FP7 mobility program; U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division; Ministry of Education and Science of the Russian Federation; RSCF [14-22-00143]; Alexander von Humboldt Foundation FX This work was supported by ITN-NOTEDEV FP7 mobility program. The work by V.V. and partly I.L. was supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. The work of T.I.B. was supported by the Ministry of Education and Science of the Russian Federation and by RSCF (project No 14-22-00143). T.I.B. acknowledges for financial support the Alexander von Humboldt Foundation. NR 18 TC 0 Z9 0 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 20 PY 2017 VL 7 AR 42770 DI 10.1038/srep42770 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL3QI UT WOS:000394533500001 PM 28218245 ER PT J AU Wu, WT Jamiolkowski, MA Wagner, WR Aubry, N Massoudi, M Antaki, JF AF Wu, Wei-Tao Jamiolkowski, Megan A. Wagner, William R. Aubry, Nadine Massoudi, Mehrdad Antaki, James F. TI Multi-Constituent Simulation of Thrombus Deposition SO SCIENTIFIC REPORTS LA English DT Article ID INDUCED PLATELET ACTIVATION; BLOOD-COAGULATION CASCADE; DEVICE-INDUCED THROMBOSIS; SURFACE-MEDIATED CONTROL; HEARTMATE II DEVICE; WHOLE-BLOOD; IN-VIVO; COMPUTATIONAL SIMULATION; CONTINUUM MODELS; PUMP THROMBOSIS AB In this paper, we present a spatio-temporal mathematical model for simulating the formation and growth of a thrombus. Blood is treated as a multi-constituent mixture comprised of a linear fluid phase and a thrombus (solid) phase. The transport and reactions of 10 chemical and biological species are incorporated using a system of coupled convection-reaction-diffusion (CRD) equations to represent three processes in thrombus formation: initiation, propagation and stabilization. Computational fluid dynamic (CFD) simulations using the libraries of OpenFOAM were performed for two illustrative benchmark problems: in vivo thrombus growth in an injured blood vessel and in vitro thrombus deposition in micro-channels (1.5 mm x 1.6 mm x 0.1 mm) with small crevices (125 mu m x 75 mu m and 125 mu m x 137 mu m). For both problems, the simulated thrombus deposition agreed very well with experimental observations, both spatially and temporally. Based on the success with these two benchmark problems, which have very different flow conditions and biological environments, we believe that the current model will provide useful insight into the genesis of thrombosis in blood-wetted devices, and provide a tool for the design of less thrombogenic devices. C1 [Wu, Wei-Tao; Antaki, James F.] Carnegie Mellon Univ, Dept Biomed Engn, Pittsburgh, PA 15213 USA. [Jamiolkowski, Megan A.; Wagner, William R.] McGowan Inst Regenerat Med, Pittsburgh, PA USA. [Jamiolkowski, Megan A.; Wagner, William R.] Univ Pittsburgh, Dept Bioengn, Pittsburgh, PA USA. [Wagner, William R.] Univ Pittsburgh, Dept Surg, Pittsburgh, PA USA. [Wagner, William R.] Univ Pittsburgh, Dept Chem Engn, Pittsburgh, PA 15261 USA. [Aubry, Nadine] Northeastern Univ, Dept Mech Engn, Boston, MA 02115 USA. [Massoudi, Mehrdad] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. RP Antaki, JF (reprint author), Carnegie Mellon Univ, Dept Biomed Engn, Pittsburgh, PA 15213 USA. EM antaki@cmu.edu FU NIH [1 R01 HL089456] FX This research was supported by NIH grant 1 R01 HL089456. NR 82 TC 0 Z9 0 U1 3 U2 3 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 20 PY 2017 VL 7 AR 42720 DI 10.1038/srep42720 PG 16 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL3QF UT WOS:000394533200001 PM 28218279 ER PT J AU Patil, Y Muller, N Schink, B Whitman, WB Huntemann, M Clum, A Pillay, M Palaniappan, K Varghese, N Mikhailova, N Stamatis, D Reddy, TBK Daum, C Shapiro, N Ivanova, N Kyrpides, N Woyke, T Junghare, M AF Patil, Yogita Mueller, Nicolai Schink, Bernhard Whitman, William B. Huntemann, Marcel Clum, Alicia Pillay, Manoj Palaniappan, Krishnaveni Varghese, Neha Mikhailova, Natalia Stamatis, Dimitrios Reddy, T. B. K. Daum, Chris Shapiro, Nicole Ivanova, Natalia Kyrpides, Nikos Woyke, Tanja Junghare, Madan TI High-quality-draft genome sequence of the fermenting bacterium Anaerobium acetethylicum type strain GluBS11(T) (DSM 29698) SO STANDARDS IN GENOMIC SCIENCES LA English DT Article DE Anaerobic; Gluconate; Glycerol; Microcompartments; Lachnospiraceae; Firmicutes; Gram-staining positive; Embden-Meyerhoff-Parnas pathway; Entner-Doudoroff pathway; Ferredoxin; Transporters ID BUTYRATE-PRODUCING BACTERIA; SP-NOV; FUSOBACTERIUM-POLYSACCHAROLYTICUM; CLOSTRIDIUM-ACETOBUTYLICUM; GENUS CLOSTRIDIUM; FERMENTATION; GLUCONATE; INTESTINE; PROPOSAL; SYSTEM AB Anaerobium acetethylicum strain GluBS11(T) belongs to the family Lachnospiraceae within the order Clostridiales. It is a Gram-positive, non-motile and strictly anaerobic bacterium isolated from biogas slurry that was originally enriched with gluconate as carbon source (Patil, et al., Int J Syst Evol Microbiol 65:3289-3296, 2015). Here we describe the draft genome sequence of strain GluBS11(T) and provide a detailed insight into its physiological and metabolic features. The draft genome sequence generated 4,609,043 bp, distributed among 105 scaffolds assembled using the SPAdes genome assembler method. It comprises in total 4,132 genes, of which 4,008 were predicted to be protein coding genes, 124 RNA genes and 867 pseudogenes. The G + C content was 43.51 mol %. The annotated genome of strain GluBS11(T) contains putative genes coding for the pentose phosphate pathway, the Embden-Meyerhoff-Parnas pathway, the Entner-Doudoroff pathway and the tricarboxylic acid cycle. The genome revealed the presence of most of the necessary genes required for the fermentation of glucose and gluconate to acetate, ethanol, and hydrogen gas. However, a candidate gene for production of formate was not identified. C1 [Patil, Yogita; Mueller, Nicolai; Schink, Bernhard; Junghare, Madan] Univ Konstanz, Dept Biol, Microbial Ecol, D-78457 Constance, Germany. [Junghare, Madan] Univ Konstanz, Konstanz Res Sch Chem Biol, D-78457 Constance, Germany. [Whitman, William B.] Univ Georgia, Dept Microbiol, Athens, GA 30602 USA. [Huntemann, Marcel; Clum, Alicia; Pillay, Manoj; Palaniappan, Krishnaveni; Varghese, Neha; Mikhailova, Natalia; Stamatis, Dimitrios; Reddy, T. B. K.; Daum, Chris; Shapiro, Nicole; Ivanova, Natalia; Kyrpides, Nikos; Woyke, Tanja] DOE Joint Genome Inst, Walnut Creek, CA USA. RP Muller, N; Schink, B; Junghare, M (reprint author), Univ Konstanz, Dept Biol, Microbial Ecol, D-78457 Constance, Germany.; Junghare, M (reprint author), Univ Konstanz, Konstanz Res Sch Chem Biol, D-78457 Constance, Germany. EM nicolai.mueller@uni-konstanz.de; bernhard.schink@uni-konstanz.de; madan.junghare@uni-konstanz.de FU LGFG PhD scholarship; US Department of Energy's Office of Science, Biological and Environmental Research Program; University of California, Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX During this research YP was funded by a LGFG PhD scholarship. The genome sequencing was performed under the auspices of the US Department of Energy's Office of Science, Biological and Environmental Research Program, and by the University of California, Lawrence Berkeley National Laboratory under contract No. DE-AC02-05CH11231. NR 60 TC 0 Z9 0 U1 3 U2 3 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1944-3277 J9 STAND GENOMIC SCI JI Stand. Genomic Sci. PD FEB 20 PY 2017 VL 12 AR 24 DI 10.1186/s40793-017-0236-4 PG 11 WC Genetics & Heredity; Microbiology SC Genetics & Heredity; Microbiology GA EL1OJ UT WOS:000394389400001 PM 28250895 ER PT J AU Ko, JY Rockhill, KM AF Ko, Jean Y. Rockhill, Karilynn M. TI Trends in Postpartum Depressive Symptoms --27 States, 2004, 2008, and 2012 SO MMWR-MORBIDITY AND MORTALITY WEEKLY REPORT LA English DT Article ID UNITED-STATES; WOMEN; AGE C1 [Ko, Jean Y.; Rockhill, Karilynn M.] CDC, Div Reprod Hlth, Natl Ctr Chron Dis Prevent & Hlth Promot, Atlanta, GA 30333 USA. US DOE, Oak Ridge Inst Sci & Educ, Washington, DC 20585 USA. CDC, Div Birth Defects & Dev Disabil, Natl Ctr Birth Defects & Dev Disabil, Atlanta, GA 30333 USA. RP Ko, JY (reprint author), CDC, Div Reprod Hlth, Natl Ctr Chron Dis Prevent & Hlth Promot, Atlanta, GA 30333 USA. EM JeanKo@cdc.gov NR 10 TC 0 Z9 0 U1 0 U2 0 PU CENTERS DISEASE CONTROL PI ATLANTA PA 1600 CLIFTON RD, ATLANTA, GA 30333 USA SN 0149-2195 EI 1545-861X J9 MMWR-MORBID MORTAL W JI MMWR-Morb. Mortal. Wkly. Rep. PD FEB 17 PY 2017 VL 66 IS 6 BP 153 EP 158 PG 6 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA EL3ZZ UT WOS:000394561000001 PM 28207685 ER PT J AU Wright, TW Champenois, EG Cryan, JP Shivaram, N Yang, CS Belkacem, A AF Wright, Travis W. Champenois, Elio G. Cryan, James P. Shivaram, Niranjan Yang, Chan-Shan Belkacem, Ali TI Ultrafast dynamics of the lowest-lying neutral states in carbon dioxide SO PHYSICAL REVIEW A LA English DT Article ID CROSS-SECTION MEASUREMENTS; ELECTRONIC STATES; VACUUM-ULTRAVIOLET; CO2; ABSORPTION; ASSIGNMENT; NM; PHOTODISSOCIATION; INTERSECTIONS; SPECTROSCOPY AB We present a study of the ultrafast dissociation dynamics of the lowest-lying electronic excited states in CO2 by using ultraviolet (UV) and extreme-ultraviolet (XUV) pulses from high-order harmonic generation. We observe two primary dissociation channels: a direct dissociation channel along the (1)Pi(g) electronically excited manifold, and a second channel which results from the mixing of electronic states. The direct dissociation channel is found to have a lifetime which is shorter than our experimental resolution, whereas the second channel has a significantly longer lifetime of nearly 200 fs. In this long-lived channel we observe a beating of the vibrational populations with a period of similar to 133 fs. C1 [Wright, Travis W.; Champenois, Elio G.; Shivaram, Niranjan; Yang, Chan-Shan; Belkacem, Ali] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Wright, Travis W.] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. [Champenois, Elio G.] Univ Calif Berkeley, Grad Grp Appl Sci, Berkeley, CA 94720 USA. [Cryan, James P.] SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA. [Yang, Chan-Shan] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan. RP Shivaram, N (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM nhshivaram@lbl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division [DE-AC02-05CH11231]; National Science Council [102-2917-I-007-033] FX We thank Professor C. W. McCurdy for helpful discussions. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Contract No. DE-AC02-05CH11231. C.-S.Y. would like to thank Professor Ci-Ling Pan and acknowledge the National Science Council Grant No. 102-2917-I-007-033 for support. NR 35 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9926 EI 2469-9934 J9 PHYS REV A JI Phys. Rev. A PD FEB 17 PY 2017 VL 95 IS 2 AR 023412 DI 10.1103/PhysRevA.95.023412 PG 5 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA EL1FQ UT WOS:000394366300004 ER PT J AU Kearney, J Orlofsky, N Pierce, A AF Kearney, John Orlofsky, Nicholas Pierce, Aaron TI Z boson mediated dark matter beyond the effective theory SO PHYSICAL REVIEW D LA English DT Article ID NEUTRALINO AB Direct detection bounds are beginning to constrain a very simple model of weakly interacting dark matter-a Majorana fermion with a coupling to the Z boson. In a particularly straightforward gauge-invariant realization, this coupling is introduced via a higher-dimensional operator. While attractive in its simplicity, this model generically induces a large. parameter. An ultraviolet completion that avoids an overly large contribution to. is the singlet-doublet model. We revisit this model, focusing on the Higgs blind spot region of parameter space where spin-independent interactions are absent. This model successfully reproduces dark matter with direct detection mediated by the Z boson but whose cosmology may depend on additional couplings and states. Future direct detection experiments should effectively probe a significant portion of this parameter space, aside from a small coannihilating region. As such, Z-mediated thermal dark matter as realized in the singlet-doublet model represents an interesting target for future searches. C1 [Kearney, John] Fermilab Natl Accelerator Lab, Dept Theoret Phys, Batavia, IL 60510 USA. [Orlofsky, Nicholas; Pierce, Aaron] Univ Michigan, Dept Phys, MCTP, Ann Arbor, MI 48109 USA. RP Kearney, J (reprint author), Fermilab Natl Accelerator Lab, Dept Theoret Phys, Batavia, IL 60510 USA. FU U.S. Department of Energy [DE-SC0007859]; DOE [DE-SC0007859]; Fermilab; United States Department of Energy [DE-AC02-07CH11359]; National Science Foundation [PHY-1066293] FX We thank Josh Ruderman and Mariangela Lisanti for useful conversations. The work of N. O. and A. P. is supported by the U.S. Department of Energy under Grant No. DE-SC0007859. J. K. is supported by the DOE under Contract No. DE-SC0007859 and Fermilab, operated by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. This work was performed in part at the Aspen Center for Physics, which is supported by National Science Foundation Grant No. PHY-1066293. NR 43 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 17 PY 2017 VL 95 IS 3 AR 035020 DI 10.1103/PhysRevD.95.035020 PG 7 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EL1HH UT WOS:000394370600006 ER PT J AU Kravitz, B MacMartin, DG Rasch, PJ Wang, HL AF Kravitz, Ben MacMartin, Douglas G. Rasch, Philip J. Wang, Hailong TI Technical note: Simultaneous fully dynamic characterization of multiple input-output relationships in climate models SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID FLUCTUATION-DISSIPATION THEOREM; DESIGN; CMIP5; GCM AB We introduce system identification techniques to climate science wherein multiple dynamic input-output relationships can be simultaneously characterized in a single simulation. This method, involving multiple small perturbations (in space and time) of an input field while monitoring output fields to quantify responses, allows for identification of different timescales of climate response to forcing without substantially pushing the climate far away from a steady state. We use this technique to determine the steady-state responses of low cloud fraction and latent heat flux to heating perturbations over 22 regions spanning Earth's oceans. We show that the response characteristics are similar to those of step-change simulations, but in this new method the responses for 22 regions can be characterized simultaneously. Furthermore, we can estimate the timescale over which the steady-state response emerges. The proposed methodology could be useful for a wide variety of purposes in climate science, including characterization of teleconnections and uncertainty quantification to identify the effects of climate model tuning parameters. C1 [Kravitz, Ben; Rasch, Philip J.; Wang, Hailong] Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [MacMartin, Douglas G.] CALTECH, Dept Comp & Math Sci, Pasadena, CA 91125 USA. [MacMartin, Douglas G.] Cornell Univ, Sibley Sch Mech & Aerosp Engn, Ithaca, NY USA. RP Kravitz, B (reprint author), Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. EM ben.kravitz@pnnl.gov FU U.S. Department of Energy by Battelle Memorial Institute [DE-AC05-76RL01830]; NOAA Award [NA13OAR4310129]; Regional and Global Climate Modeling Program of the Office of Biological and Environmental Research in the United States Department of Energy's Office of Science FX We thank Daniel Kirk-Davidoff and one anonymous reviewer for their helpful suggestions in improving this manuscript. We thank Stephen Salter for bringing this concept to our attention and for his generosity in making time for repeated discussions. We also thank Hansi K. A. Singh, Susannah M. Burrows, and Jin-Ho Yoon for helpful discussions. This work was supported in part by the Regional and Global Climate Modeling Program of the Office of Biological and Environmental Research in the United States Department of Energy's Office of Science as a contribution to the HiLAT project. The Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle Memorial Institute under contract DE-AC05-76RL01830. Douglas G. MacMartin was supported by NOAA Award NA13OAR4310129. NR 26 TC 0 Z9 0 U1 1 U2 1 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PD FEB 17 PY 2017 VL 17 IS 4 BP 2525 EP 2541 DI 10.5194/acp-17-2525-2017 PG 17 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EM2GQ UT WOS:000395134800003 ER PT J AU Rawl, R Ge, L Agrawal, H Kamiya, Y Dela Cruz, CR Butch, NP Sun, XF Lee, M Choi, ES Oitmaa, J Batista, CD Mourigal, M Zhou, HD Ma, J AF Rawl, R. Ge, L. Agrawal, H. Kamiya, Y. Dela Cruz, C. R. Butch, N. P. Sun, X. F. Lee, M. Choi, E. S. Oitmaa, J. Batista, C. D. Mourigal, M. Zhou, H. D. Ma, J. TI Ba8CoNb6O24: A spin-1/2 triangular-lattice Heisenberg antiferromagnet in the two-dimensional limit SO PHYSICAL REVIEW B LA English DT Article ID CHAIN; WAVE AB The perovskite Ba8CoNb6O24 comprises equilateral effective spin-1/2 Co2+ triangular layers separated by six nonmagnetic layers. Susceptibility, specific heat, and neutron scattering measurements combined with high-temperature series expansions and spin-wave calculations confirm that Ba8CoNb6O24 is basically a two-dimensional magnet with no detectable spin anisotropy and no long-range magnetic ordering down to 0.06 K. In other words, Ba8CoNb6O24 is very close to be a realization of the paradigmatic spin-1/2 triangular Heisenberg model, which is not expected to exhibit symmetry breaking at finite temperatures according to the Mermin and Wagner theorem. C1 [Rawl, R.; Batista, C. D.; Zhou, H. D.; Ma, J.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Ge, L.; Mourigal, M.] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Agrawal, H.; Dela Cruz, C. R.; Batista, C. D.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37381 USA. [Kamiya, Y.] RIKEN, Condensed Matter Theory Lab, Wako, Saitama 3510198, Japan. [Butch, N. P.] NIST, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Sun, X. F.] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Sun, X. F.] Chinese Acad Sci, Key Lab Strongly Coupled Quantum Matter Phys, Anhua 230026, Peoples R China. [Sun, X. F.; Ma, J.] Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Lee, M.] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. [Lee, M.; Choi, E. S.; Zhou, H. D.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Oitmaa, J.] Univ New South Wales, Sch Phys, Sydney, NSW 2052, Australia. [Batista, C. D.] Oak Ridge Natl Lab, Shull Wollan Ctr, Oak Ridge, TN 37831 USA. [Ma, J.] Shanghai Jiao Tong Univ, Dept Phys & Astron, Key Lab Artificial Struct & Quantum Control, Shanghai 200240, Peoples R China. RP Mourigal, M (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. EM mourigal@gatech.edu; hzhou10@utk.edu; jma3@sjtu.edu.cn RI Kamiya, Yoshitomo/B-6307-2012 OI Kamiya, Yoshitomo/0000-0002-0758-0234 FU Ministry of Science and Technology of China [2016YFA0300500]; College of Sciences and ORAU's Ralph E. Powe Junior Faculty Enhancement Award; JSPS [JP16H02206]; National Natural Science Foundation of China [11374277, U1532147]; National Basic Research Program of China [2015CB921201, 2016YFA0300103]; Opening Project of Wuhan National High Magnetic Field Center [2015KF21]; State of Florida; U.S. Department of Energy; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; [NSF-DMR-1350002]; [NSF-DMR-1157490] FX J. M. thanks the support of the Ministry of Science and Technology of China (2016YFA0300500). R.R. and H.D.Z. thank the support of NSF-DMR-1350002. The work at Georgia Tech (L.G., M. M.) was supported by the College of Sciences and ORAU's Ralph E. Powe Junior Faculty Enhancement Award. Y.K. acknowledges support by JSPS Grants-in-Aid for Scientific Research under Grant No. JP16H02206. X.F.S. acknowledges support from the National Natural Science Foundation of China (Grants No. 11374277 and No. U1532147), the National Basic Research Program of China (Grants No. 2015CB921201 and No. 2016YFA0300103), and the Opening Project of Wuhan National High Magnetic Field Center (Grant No. 2015KF21). The work at NHMFL is supported by NSF-DMR-1157490, the State of Florida, and the U.S. Department of Energy. The work at ORNL High Flux Isotope Reactor was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 41 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 17 PY 2017 VL 95 IS 6 AR 060412 DI 10.1103/PhysRevB.95.060412 PG 5 WC Physics, Condensed Matter SC Physics GA EL1GN UT WOS:000394368600001 ER PT J AU Szasz, A Ilan, R Moore, JE AF Szasz, Aaron Ilan, Roni Moore, Joel E. TI Electrical and thermal transport in the quasiatomic limit of coupled Luttinger liquids SO PHYSICAL REVIEW B LA English DT Article ID WIEDEMANN-FRANZ LAW; ORGANIC CONDUCTORS; POLYMERS; CONDUCTIVITY; TRANSITION; DENSITY; CHAINS; MODEL; GAS AB We introduce a new model for quasi-one-dimensional materials, motivated by intriguing but not yet well-understood experiments that have shown two-dimensional polymer films to be promising materials for thermoelectric devices. We consider a two-dimensional material consisting of many one-dimensional systems, each treated as a Luttinger liquid, with weak (incoherent) coupling between them. This approximation of strong interactions within each one-dimensional chain and weak coupling between them is the "quasiatomic limit." We find integral expressions for the (interchain) transport coefficients, including the electrical and thermal conductivities and the thermopower, and we extract their power law dependencies on temperature. Luttinger liquid physics is manifested in a violation of the Wiedemann-Franz law; the Lorenz number is larger than the Fermi liquid value by a factor between gamma(2) and gamma(4), where gamma >= 1 is a measure of the electron-electron interaction strength in the system. C1 [Szasz, Aaron; Ilan, Roni; Moore, Joel E.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Ilan, Roni] Tel Aviv Univ, Raymond & Beverly Sackler Sch Phys & Astron, IL-69978 Tel Aviv, Israel. [Moore, Joel E.] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. RP Szasz, A (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM aszasz@berkeley.edu FU Air Force Office of Scientific Research Multidisciplinary Research Program of the University Research Initiative [AFOSR MURI FA9550-12-1-0002] FX We would like to acknowledge generous support from the Air Force Office of Scientific Research Multidisciplinary Research Program of the University Research Initiative (AFOSR MURI FA9550-12-1-0002), as well as travel support from a Simons Investigatorship. We also want to thank Christoph Karrasch, Takahiro Morimoto, Snir Gazit, Benjamin Ponedel, and Len Evans for helpful conversations. NR 52 TC 0 Z9 0 U1 4 U2 4 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 17 PY 2017 VL 95 IS 8 AR 085122 DI 10.1103/PhysRevB.95.085122 PG 16 WC Physics, Condensed Matter SC Physics GA EL1GJ UT WOS:000394368200001 ER PT J AU Tam, DW Song, Y Man, HR Cheung, SC Yin, ZP Lu, XY Wang, WY Frandsen, BA Liu, L Gong, ZZ Ito, TU Cai, YP Wilson, MN Guo, SL Koshiishi, K Tian, W Hitti, B Ivanov, A Zhao, Y Lynn, JW Luke, GM Berlijn, T Maier, TA Uemura, YJ Dai, PC AF Tam, David W. Song, Yu Man, Haoran Cheung, Sky C. Yin, Zhiping Lu, Xingye Wang, Weiyi Frandsen, Benjamin A. Liu, Lian Gong, Zizhou Ito, Takashi U. Cai, Yipeng Wilson, Murray N. Guo, Shengli Koshiishi, Keisuke Tian, Wei Hitti, Bassam Ivanov, Alexandre Zhao, Yang Lynn, Jeffrey W. Luke, Graeme M. Berlijn, Tom Maier, Thomas A. Uemura, Yasutomo J. Dai, Pengcheng TI Uniaxial pressure effect on the magnetic ordered moment and transition temperatures in BaFe2-xTxAs2 (T = Co, Ni) SO PHYSICAL REVIEW B LA English DT Article ID IRON-BASED SUPERCONDUCTORS; SPIN DYNAMICS; NEMATIC ORDER AB We use neutron diffraction and muon spin relaxation to study the effect of in-plane uniaxial pressure on the antiferromagnetic (AF) orthorhombic phase in BaFe2As2 and its Co- and Ni-substituted members near optimal superconductivity. In the low-temperature AF ordered state, uniaxial pressure necessary to detwin the orthorhombic crystals also increases the magnetic ordered moment, reaching an 11% increase under 40 MPa for BaFe1.9Co0.1As2, and a 15% increase for BaFe1.915Ni0.085As2. We also observe an increase of the AF ordering temperature (TN) of about 0.25 K/MPa in all compounds, consistent with density functional theory calculations that reveal better Fermi surface nesting for itinerant electrons under uniaxial pressure. The doping dependence of the magnetic ordered moment is captured by combining dynamical mean field theory with density functional theory, suggesting that the pressure-induced moment increase near optimal superconductivity is closely related to quantum fluctuations and the nearby electronic nematic phase. C1 [Tam, David W.; Song, Yu; Man, Haoran; Lu, Xingye; Wang, Weiyi; Dai, Pengcheng] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. [Cheung, Sky C.; Frandsen, Benjamin A.; Liu, Lian; Gong, Zizhou; Uemura, Yasutomo J.] Columbia Univ, Dept Phys, 538 W 120th St, New York, NY 10027 USA. [Yin, Zhiping; Dai, Pengcheng] Beijing Normal Univ, Ctr Adv Quantum Studies, Beijing 100875, Peoples R China. [Yin, Zhiping; Dai, Pengcheng] Beijing Normal Univ, Dept Phys, Beijing 100875, Peoples R China. [Ito, Takashi U.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan. [Cai, Yipeng; Wilson, Murray N.; Luke, Graeme M.] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Guo, Shengli] Zhejiang Univ, Dept Phys, Hangzhou 310027, Zhejiang, Peoples R China. [Koshiishi, Keisuke] Univ Tokyo, Dept Phys, Bunkyo Ku, 7-3-1 Hongo, Tokyo 113, Japan. [Tian, Wei] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Hitti, Bassam] TRIUMF, Vancouver, BC V6T 2A3, Canada. [Ivanov, Alexandre] Inst Laue Langevin, 71 Ave Martyrs, F-38000 Grenoble, France. [Zhao, Yang; Lynn, Jeffrey W.] NIST, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Zhao, Yang] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. [Berlijn, Tom; Maier, Thomas A.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Berlijn, Tom; Maier, Thomas A.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Dai, PC (reprint author), Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA.; Dai, PC (reprint author), Beijing Normal Univ, Ctr Adv Quantum Studies, Beijing 100875, Peoples R China.; Dai, PC (reprint author), Beijing Normal Univ, Dept Phys, Beijing 100875, Peoples R China. EM pdai@rice.edu RI Luke, Graeme/A-9094-2010 FU U.S. [NSF-DMR-1362219, DMR-1436006]; Robert A. Welch Foundation [C-1839]; Scientific User Facilities Division, Office of BES, U.S. DOE; NSF [DMR-1436095, DMR-1610633]; Japan Atomic Energy Agency Reimei project; Friends of U. Tokyo Inc.; National Natural Science Foundation of China [11674030]; National Key Research and Development Program of China [2016YFA0302300]; NSERC; Canadian Institute for Advanced Research; [NSF-DMR-1308603] FX The neutron scattering work at Rice is supported by the U.S. NSF-DMR-1362219 and DMR-1436006 (P.D.). The RPA calculations at Rice/ORNL are supported by NSF-DMR-1308603 (T.A.M. and P.D.). The materials synthesis efforts at Rice are supported by the Robert A. Welch Foundation Grant No. C-1839 (P.D.). The research at ORNL was sponsored by the Scientific User Facilities Division, Office of BES, U.S. DOE. The DFT and Wannier function calculations were conducted at the Center for Nanophase Materials Sciences, which is a DOE's Scientific User Facility (T.B.). Work at Columbia and TRIUMF is supported by NSF DMR-1436095 (DMREF program) and DMR-1610633 (Y.J.U.), Japan Atomic Energy Agency Reimei project, and Friends of U. Tokyo Inc. The DFT+DMFT calculations at Beijing Normal University are supported by the National Natural Science Foundation of China (Grant No. 11674030) and the National Key Research and Development Program of China (Contract No. 2016YFA0302300) (Z.P.Y.). Research at McMaster is supported by the NSERC and the Canadian Institute for Advanced Research. NR 46 TC 0 Z9 0 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 17 PY 2017 VL 95 IS 6 AR 060505 DI 10.1103/PhysRevB.95.060505 PG 6 WC Physics, Condensed Matter SC Physics GA EL1GN UT WOS:000394368600002 ER PT J AU Fang, X Lin, F Nordlund, D Mecklenburg, M Ge, MY Rong, JP Zhang, AY Shen, CF Liu, YH Cao, Y Doeff, MM Zhou, CW AF Fang, Xin Lin, Feng Nordlund, Dennis Mecklenburg, Matthew Ge, Mingyuan Rong, Jiepeng Zhang, Anyi Shen, Chenfei Liu, Yihang Cao, Yu Doeff, Marca M. Zhou, Chongwu TI Atomic Insights into the Enhanced Surface Stability in High Voltage Cathode Materials by Ultrathin Coating SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article ID LITHIUM-ION BATTERIES; COATED LINI0.5MN1.5O4 SPINEL; LAYER DEPOSITION; ELECTROCHEMICAL PERFORMANCE; ENERGY-STORAGE; LONG-LIFE; IN-SITU; ELECTRODES; MECHANISM; SPECTROSCOPY AB Surface properties of electrode materials play a critical role in the function of batteries. Therefore, surface modifications, such as coatings, have been widely used to improve battery performance. Understanding how these coatings function to improve battery performance is crucial for both scientific research and applications. In this study the electrochemical performance of coated and uncoated LiNi0.5Mn1.5O4 (LNMO) electrodes is correlated with ensemble-averaged soft X-ray absorption spectroscopy (XAS) and spatially resolved scanning transmission electron microscopy-electron energy loss spectroscopy (STEM-EELS) to illustrate the mechanism of how ultrathin layer Al2O3 coatings improve the cycle life of LiNi0.5Mn1.5O4. Mn2+ evolution on the surface is clearly observed in the uncoated sample, which results from the reaction between the electrolytic solution and the surfaces of LiNi0.5Mn1.5O4 particles, and also possibly atomic structure reconstructions and oxygen loss from the surface region in LiNi0.5Mn1.5O4. The coating effectively suppresses Mn2+ evolution and improves the battery performance by decelerating the impedance buildup from the surface passivation. This study demonstrates the importance of combining ensemble-averaged techniques (e.g., XAS) with localized techniques (e.g., STEM-EELS), as the latter may yield unrepresentative information due to the limited number of studied particles, and sheds light on the design of future coating processes and materials. C1 [Fang, Xin; Ge, Mingyuan; Rong, Jiepeng; Zhang, Anyi; Shen, Chenfei; Zhou, Chongwu] Mork Family Dept Chem Engn & Mat Sci, Los Angeles, CA 90089 USA. [Lin, Feng; Doeff, Marca M.] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. [Lin, Feng] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA. [Nordlund, Dennis] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Mecklenburg, Matthew] Univ Southern Calif, Ctr Elect Microscopy & Microanal, Los Angeles, CA 90089 USA. [Liu, Yihang; Cao, Yu; Zhou, Chongwu] Univ Southern Calif, Ming Hsieh Dept Elect Engn, Los Angeles, CA 90089 USA. RP Zhou, CW (reprint author), Mork Family Dept Chem Engn & Mat Sci, Los Angeles, CA 90089 USA.; Zhou, CW (reprint author), Univ Southern Calif, Ming Hsieh Dept Elect Engn, Los Angeles, CA 90089 USA. EM chongwuz@usc.edu FU Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231]; Virginia Tech Department of Chemistry FX The authors would like to acknowledge the collaboration of this research with King Abdul-Aziz City for Science and Technology (KACST) via the Center of Excellence for Green Nanotechnologies (CEGN). The synchrotron X-ray portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a Directorate of Stanford Linear Accelerator Center National Accelerator Laboratory and an Office of Science User Facility operated for the US Department of Energy Office of Science by Stanford University (No. DE-AC02-76SF00515). The STEM-EELS experiments were carried out at the Center for Electron Microscopy and Microanalysis at the University of Southern California. The authors acknowledge the help from Dr. Steve Cronin's group for EIS measurements. Portions of the work carried out at Lawrence Berkeley National Laboratory were supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy (DOE) under Contract No. DE-AC02-05CH11231. F.L. gratefully acknowledges Virginia Tech Department of Chemistry startup funds. X.F. and F.L. participated in designing the experiment. X.F. performed material synthesis, characterization, and electrochemical measurements. X.F. performed ALD coating with assistance of Y.C. X.F. prepared the samples for XAS characterization with assistance from F.L. F.L. D.N., and M.M.D. designed and performed the synchrotron XAS measurements. X.F. prepared the samples for EELS measurements with assistance from M.M. M.M. performed STEM and EELS experiments. X.F. prepared figures and wrote the paper with assistance from all authors. C.Z. supervised the project. All authors participated in discussion and review of the paper. The authors declare no competing financial interests. NR 66 TC 0 Z9 0 U1 12 U2 12 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1616-301X EI 1616-3028 J9 ADV FUNCT MATER JI Adv. Funct. Mater. PD FEB 17 PY 2017 VL 27 IS 7 AR 1602873 DI 10.1002/adfm.201602873 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EL5ST UT WOS:000394681900002 ER PT J AU Fu, XG Zamani, P Choi, JY Hassan, FM Jiang, GP Higgins, DC Zhang, YN Hoque, MA Chen, ZW AF Fu, Xiaogang Zamani, Pouyan Choi, Ja-Yeon Hassan, Fathy M. Jiang, Gaopeng Higgins, Drew C. Zhang, Yining Hoque, Md Ariful Chen, Zhongwei TI In Situ Polymer Graphenization Ingrained with Nanoporosity in a Nitrogenous Electrocatalyst Boosting the Performance of Polymer-Electrolyte-Membrane Fuel Cells SO ADVANCED MATERIALS LA English DT Article ID OXYGEN REDUCTION REACTION; NONPRECIOUS-METAL-CATALYSTS; SULFUR-DOPED GRAPHENE; O-2 ELECTROREDUCTION; ORGANIC FRAMEWORK; CATHODE CATALYSTS; FE/N/C-CATALYSTS; POWER-DENSITY; POLYANILINE; DURABILITY C1 [Fu, Xiaogang; Zamani, Pouyan; Choi, Ja-Yeon; Hassan, Fathy M.; Jiang, Gaopeng; Higgins, Drew C.; Zhang, Yining; Hoque, Md Ariful; Chen, Zhongwei] Univ Waterloo, Dept Chem Engn, 200 Univ Ave W, Waterloo, ON N2L 3G1, Canada. [Higgins, Drew C.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. [Higgins, Drew C.] Stanford Univ, Shriram Ctr, Dept Chem Engn, 443 Via Ortega, Stanford, CA 94305 USA. RP Chen, ZW (reprint author), Univ Waterloo, Dept Chem Engn, 200 Univ Ave W, Waterloo, ON N2L 3G1, Canada. EM zhwchen@uwaterloo.ca FU Los Alamos National Laboratory project [FC107]; University of Waterloo; Automotive Partnership Canada (APC) through the Natural Sciences and Engineering Research Council of Canada (NSERC) [APCPJ 417858-11] FX X.F. and P.Z. contributed equally to this work. The authors would like to especially acknowledge Prof. Piotr Zelenay and Dr. Hoon Taek Chung from Materials Physics and Applications Division, Los Alamos National Laboratory. This research was conducted as part of the U.S. Department of Energy (DOE) through Fuel Cell Technologies Office and from Los Alamos National Laboratory project (Project ID: FC107). This work was supported by the University of Waterloo. TEM imaging was carried out by Carmen Andrei at the Canadian Center for Electron Microscopy (CCEM) located at McMaster University. The Catalysis Research for Polymer Electrolyte Fuel Cells (CaRPE FC) Network administered from Simon Fraser University and supported by Automotive Partnership Canada (APC) Grant No. APCPJ 417858-11 through the Natural Sciences and Engineering Research Council of Canada (NSERC) are greatly acknowledged. NR 50 TC 2 Z9 2 U1 10 U2 10 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 0935-9648 EI 1521-4095 J9 ADV MATER JI Adv. Mater. PD FEB 17 PY 2017 VL 29 IS 7 AR UNSP 1604456 DI 10.1002/adma.201604456 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN6WR UT WOS:000396144600016 ER PT J AU Tooze, SA Hurley, JH AF Tooze, Sharon A. Hurley, James H. TI Molecular Mechanisms of Autophagy-Part B SO JOURNAL OF MOLECULAR BIOLOGY LA English DT Editorial Material ID SELECTIVE AUTOPHAGY; PHYSIOLOGY; YEAST C1 [Tooze, Sharon A.] Francis Crick Inst, Mol Cell Biol Autophagy, 1 Midland Rd, London NW1 1AT, England. [Hurley, James H.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Hurley, James H.] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA. [Hurley, James H.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. RP Tooze, SA (reprint author), Francis Crick Inst, Mol Cell Biol Autophagy, 1 Midland Rd, London NW1 1AT, England. EM Sharon.Tooze@crick.ac.uk; jimhurley@berkeley.edu NR 12 TC 0 Z9 0 U1 1 U2 1 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0022-2836 EI 1089-8638 J9 J MOL BIOL JI J. Mol. Biol. PD FEB 17 PY 2017 VL 429 IS 4 BP 455 EP 456 DI 10.1016/j.jmb.2017.01.009 PG 2 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EL1TL UT WOS:000394403900001 PM 28087262 ER PT J AU Buckner, MQ Wu, CY Henderson, RA Bucher, B Wimer, N Chyzh, A Bredeweg, TA Baramsai, B Couture, A Jandel, M Mosby, S Ullmann, JL AF Buckner, M. Q. Wu, C. Y. Henderson, R. A. Bucher, B. Wimer, N. Chyzh, A. Bredeweg, T. A. Baramsai, B. Couture, A. Jandel, M. Mosby, S. Ullmann, J. L. CA DANCE Collaboration TI Measurement of the Am-242m neutron-induced reaction cross sections SO PHYSICAL REVIEW C LA English DT Article ID NUCLEAR-DATA SHEETS; FUEL-ELEMENTS; FISSION; AMERICIUM; REACTORS; BATTERY; DESIGN; 242MAM; MASS; AM AB The neutron-induced reaction cross sections of (242)mAm were measured at the Los Alamos Neutron Science Center using the Detector for Advanced Neutron-Capture Experiments array along with a compact parallel-plate avalanche counter for fission-fragment detection. A new neutron-capture cross section was determined, and the absolute scale was set according to a concurrent measurement of the well-known (242)mAm(n, f) cross section. The (n,gamma) cross section was measured from thermal energy to an incident energy of 1 eV at which point the data qualitywas limited by the reaction yield in the laboratory. Our new (242)mAmfission cross sectionwas normalized to ENDF/B-VII. 1 to set the absolute scale, and it agreed well with the (n, f) cross section reported by Browne et al. (1984) from thermal energy to 1 keV. The average absolute capture-to-fission ratio was determined from thermal energy to E-n = 0.1 eV, and it was found to be 26(4)% as opposed to the ratio of 19% from the ENDF/B-VII. 1 evaluation. C1 [Buckner, M. Q.; Wu, C. Y.; Henderson, R. A.; Bucher, B.; Wimer, N.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Chyzh, A.] North Carolina State Univ, Raleigh, NC 27695 USA. [Bredeweg, T. A.; Baramsai, B.; Couture, A.; Jandel, M.; Mosby, S.; Ullmann, J. L.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Buckner, MQ (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM buckner4@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Security, LLC [DE-AC52-07NA27344]; Los Alamos National Security, LLC [DE-AC52-06NA25396]; U.S. DOE/NNSA Office of Defense Nuclear Nonproliferation Research and Development FX This measurement was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Security, LLC, under Contract No. DE-AC52-07NA27344 and by Los Alamos National Security, LLC, under Contract No. DE-AC52-06NA25396. Additional funding was provided by the U.S. DOE/NNSA Office of Defense Nuclear Nonproliferation Research and Development. NR 58 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 17 PY 2017 VL 95 IS 2 AR 024610 DI 10.1103/PhysRevC.95.024610 PG 8 WC Physics, Nuclear SC Physics GA EL1GO UT WOS:000394368700003 ER PT J AU Droulias, S Jain, A Koschny, T Soukoulis, CM AF Droulias, Sotiris Jain, Aditya Koschny, Thomas Soukoulis, Costas M. TI Novel Lasers Based on Resonant Dark States SO PHYSICAL REVIEW LETTERS LA English DT Article ID METAMATERIALS; SPASER; GAIN AB The route to miniaturization of laser systems has so far led to the utilization of diverse materials and techniques for reaching the desired laser oscillation at small scales. Unfortunately, at some point all approaches encounter a trade-off between the system dimensions and the Q factor, especially when going subwavelength, mostly because the radiation damping is inherent to the oscillating mode and can thus not be controlled separately. Here, we propose a metamaterial laser system that overcomes this trade-off and offers radiation damping tunability, along with many other features, such as directionality, subwavelength integration, and simple layer-by-layer fabrication. C1 [Droulias, Sotiris; Soukoulis, Costas M.] FORTH, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece. [Jain, Aditya; Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Jain, Aditya; Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Droulias, S (reprint author), FORTH, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece. EM sdroulias@iesl.forth.gr RI Soukoulis, Costas/A-5295-2008 FU Greek GSRT Project ERC02-EXEL Grant [6260]; European Research Council under the ERC Advanced Grant [320081]; U.S. Department of Energy (Basic Energy Science, Division of Materials Sciences and Engineering) [DE-AC02-07CH11358]; U.S. Office of Naval Research [N00014-14-1-0474] FX Work at FORTH was supported by Greek GSRT Project ERC02-EXEL Grant No. 6260 and by the European Research Council under the ERC Advanced Grant No. 320081 (PHOTOMETA). The work at Ames Laboratory was partially supported by the U.S. Department of Energy (Basic Energy Science, Division of Materials Sciences and Engineering) under Contract No. DE-AC02-07CH11358 and by the U.S. Office of Naval Research, Grant No. N00014-14-1-0474. NR 22 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 17 PY 2017 VL 118 IS 7 AR 073901 DI 10.1103/PhysRevLett.118.073901 PG 5 WC Physics, Multidisciplinary SC Physics GA EL1IV UT WOS:000394374800012 PM 28256879 ER PT J AU Mahault, B Saxena, A Nisoli, C AF Mahault, Benoit Saxena, Avadh Nisoli, Cristiano TI Emergent inequality and self-organized social classes in a network of power and frustration SO PLOS ONE LA English DT Article ID ARTIFICIAL SPIN ICE; STATISTICAL-MECHANICS; COMPLEX NETWORKS; WEALTH; INCOME; ENTROPY; CITIES; MONEY AB We propose a simple agent-based model on a network to conceptualize the allocation of limited wealth among more abundant expectations at the interplay of power, frustration, and initiative. Concepts imported from the statistical physics of frustrated systems in and out of equilibrium allow us to compare subjective measures of frustration and satisfaction to collective measures of fairness in wealth distribution, such as the Lorenz curve and the Gini index. We find that a completely libertarian, law-of-the-jungle setting, where every agent can acquire wealth from or lose wealth to anybody else invariably leads to a complete polarization of the distribution of wealth vs. opportunity. This picture is however dramatically ameliorated when hard constraints are imposed over agents in the form of a limiting network of transactions. There, an out of equilibrium dynamics of the networks, based on a competition between power and frustration in the decision-making of agents, leads to network coevolution. The ratio of power and frustration controls different dynamical regimes separated by kinetic transitions and characterized by drastically different values of equality. It also leads, for proper values of social initiative, to the emergence of three self-organized social classes, lower, middle, and upper class. Their dynamics, which appears mostly controlled by the middle class, drives a cyclical regime of dramatic social changes. C1 [Mahault, Benoit] CEA Saclay, CNRS UMR 3680, Serv Phys Etat Condense, F-91191 Gif Sur Yvette, France. [Mahault, Benoit; Saxena, Avadh; Nisoli, Cristiano] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Mahault, Benoit; Saxena, Avadh; Nisoli, Cristiano] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Nisoli, Cristiano] Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA. RP Nisoli, C (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Nisoli, C (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA.; Nisoli, C (reprint author), Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA. EM cristiano.nisoli@gmail.com NR 57 TC 0 Z9 0 U1 1 U2 1 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD FEB 17 PY 2017 VL 12 IS 2 AR e0171832 DI 10.1371/journal.pone.0171832 PG 23 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL2BI UT WOS:000394424700012 PM 28212440 ER PT J AU Balachandran, PV Young, J Lookman, T Rondinelli, JM AF Balachandran, Prasanna V. Young, Joshua Lookman, Turab Rondinelli, James M. TI Learning from data to design functional materials without inversion symmetry SO NATURE COMMUNICATIONS LA English DT Article ID AB-INITIO CALCULATIONS; OXIDES; PEROVSKITES; CATION; PSEUDOPOTENTIALS; TRANSITIONS; PREDICTION; DENSITY; METALS; FILMS AB Accelerating the search for functional materials is a challenging problem. Here we develop an informatics-guided ab initio approach to accelerate the design and discovery of noncentrosymmetric materials. The workflow integrates group theory, informatics and density-functional theory to uncover design guidelines for predicting noncentrosymmetric compounds, which we apply to layered Ruddlesden-Popper oxides. Group theory identifies how configurations of oxygen octahedral rotation patterns, ordered cation arrangements and their interplay break inversion symmetry, while informatics tools learn from available data to select candidate compositions that fulfil the group-theoretical postulates. Our key outcome is the identification of 242 compositions after screening similar to 3,200 that show potential for noncentrosymmetric structures, a 25-fold increase in the projected number of known noncentrosymmetric Ruddlesden-Popper oxides. We validate our predictions for 19 compounds using phonon calculations, among which 17 have noncentrosymmetric ground states including two potential multiferroics. Our approach enables rational design of materials with targeted crystal symmetries and functionalities. C1 [Balachandran, Prasanna V.; Lookman, Turab] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Young, Joshua] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Rondinelli, James M.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. RP Balachandran, PV (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Rondinelli, JM (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. EM pbalachandran@lanl.gov; jrondinelli@northwestern.edu RI Rondinelli, James/A-2071-2009 OI Rondinelli, James/0000-0003-0508-2175 FU Los Alamos National Laboratory (LANL) LDRD on Materials Informatics [20140013DR]; Center for Nonlinear Studies (CNLS); NSF [DMR-1454688, DMR-1420620] FX P.V.B. and T.L. acknowledge funding support from the Los Alamos National Laboratory (LANL) LDRD no. 20140013DR on Materials Informatics and the Center for Nonlinear Studies (CNLS). J.M.R. and J.Y. were supported by NSF under grant nos. DMR-1454688 and DMR-1420620, respectively. The authors acknowledge the High-Performance Computing Modernization of the DOD and LANL Institutional Computing (IC) for computational resources that have contributed to the research results reported herein. NR 80 TC 0 Z9 0 U1 13 U2 13 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 17 PY 2017 VL 8 AR 14282 DI 10.1038/ncomms14282 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK9JZ UT WOS:000394241900001 PM 28211456 ER PT J AU Gu, X Fischer, W Altinbas, Z Anerella, M Bajon, E Bannon, M Bruno, D Costanzo, M Drees, A Gassner, DM Gupta, RC Hock, J Harvey, M Jain, AK Jamilkowski, JP Kankiya, P Lambiase, R Liu, C Luo, Y Mapes, M Marusic, A Mi, C Michnoff, R Miller, TA Minty, M Nemesure, S Ng, W Phillips, D Pikin, AI Rosas, PJ Robert-Demolaize, G Samms, T Sandberg, J Schoefer, V Shrey, TC Tan, Y Than, R Theisen, C Thieberger, P Tuozzolo, J Wanderer, P Zhang, W White, SM AF Gu, X. Fischer, W. Altinbas, Z. Anerella, M. Bajon, E. Bannon, M. Bruno, D. Costanzo, M. Drees, A. Gassner, D. M. Gupta, R. C. Hock, J. Harvey, M. Jain, A. K. Jamilkowski, J. P. Kankiya, P. Lambiase, R. Liu, C. Luo, Y. Mapes, M. Marusic, A. Mi, C. Michnoff, R. Miller, T. A. Minty, M. Nemesure, S. Ng, W. Phillips, D. Pikin, A. I. Rosas, P. J. Robert-Demolaize, G. Samms, T. Sandberg, J. Schoefer, V. Shrey, T. C. Tan, Y. Than, R. Theisen, C. Thieberger, P. Tuozzolo, J. Wanderer, P. Zhang, W. White, S. M. TI Electron lenses for head-on beam-beam compensation in RHIC SO PHYSICAL REVIEW ACCELERATORS AND BEAMS LA English DT Article ID CATHODES AB Two electron lenses (e-lenses) have been in operation during the 2015 RHIC physics run as part of a head-on beam-beam compensation scheme. While the RHIC lattice was chosen to reduce the beam-beam-induced resonance-driving terms, the electron lenses reduced the beam-beam-induced tune spread. This has been demonstrated for the first time. The beam-beam compensation scheme allows for higher beam-beam parameters and therefore higher intensities and luminosity. In this paper, we detail the design considerations and verification of the electron beam parameters of the RHIC e-lenses. Longitudinal and transverse alignments with ion beams and the transverse beam transfer function measurement with head-on electron-proton beam are presented. C1 [Gu, X.; Fischer, W.; Altinbas, Z.; Anerella, M.; Bajon, E.; Bannon, M.; Bruno, D.; Costanzo, M.; Drees, A.; Gassner, D. M.; Gupta, R. C.; Hock, J.; Harvey, M.; Jain, A. K.; Jamilkowski, J. P.; Kankiya, P.; Lambiase, R.; Liu, C.; Luo, Y.; Mapes, M.; Marusic, A.; Mi, C.; Michnoff, R.; Miller, T. A.; Minty, M.; Nemesure, S.; Ng, W.; Phillips, D.; Pikin, A. I.; Rosas, P. J.; Robert-Demolaize, G.; Samms, T.; Sandberg, J.; Schoefer, V.; Shrey, T. C.; Tan, Y.; Than, R.; Theisen, C.; Thieberger, P.; Tuozzolo, J.; Wanderer, P.; Zhang, W.] Brookhaven Natl Lab, Upton, NY 11973 USA. [White, S. M.] European Synchrotron Radiat Facil, BP 220, F-38043 Grenoble, France. RP Gu, X (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM xgu@bnl.gov FU Collider-Accelerator Department; Superconducting Magnet Division at Brookhaven National Laboratory; Brookhaven Science Associates, LLC [DE-AC02-98CH10886]; U.S. Department of Energy FX The work was supported by many colleagues in the Collider-Accelerator Department and the Superconducting Magnet Division at Brookhaven National Laboratory. The authors also appreciate valuable discussions with the Fermi National Accelerator Laboratory Tevatron Electron Lens (FNAL TEL) staff, in particular, V. Shiltsev, A. Valishev, and G. Stancari. Work was supported by Brookhaven Science Associates, LLC under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy. NR 44 TC 0 Z9 0 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9888 J9 PHYS REV ACCEL BEAMS JI Phys. Rev. Accel. Beams PD FEB 17 PY 2017 VL 20 IS 2 AR 023501 DI 10.1103/PhysRevAccelBeams.20.023501 PG 17 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EL1IZ UT WOS:000394375200001 ER PT J AU Kasahara, Y Takeuchi, Y Zadik, RH Takabayashi, Y Colman, RH McDonald, RD Rosseinsky, MJ Prassides, K Iwasa, Y AF Kasahara, Y. Takeuchi, Y. Zadik, R. H. Takabayashi, Y. Colman, R. H. McDonald, R. D. Rosseinsky, M. J. Prassides, K. Iwasa, Y. TI Upper critical field reaches 90 tesla near the Mott transition in fulleride superconductors SO NATURE COMMUNICATIONS LA English DT Article ID GATED MOS2; CS3C60; KAPPA-(BEDT-TTF)(2)X; PARALLEL; SYSTEM; STATE; K3C60; LAYER; SPIN AB Controlled access to the border of the Mott insulating state by variation of control parameters offers exotic electronic states such as anomalous and possibly high-transition-temperature (T-c) superconductivity. The alkali-doped fullerides show a transition from a Mott insulator to a superconductor for the first time in three-dimensional materials, but the impact of dimensionality and electron correlation on superconducting properties has remained unclear. Here we show that, near the Mott insulating phase, the upper critical field H-c2 of the fulleride superconductors reaches values as high as similar to 90 T-the highest among cubic crystals. This is accompanied by a crossover from weak-to strong-coupling superconductivity and appears upon entering the metallic state with the dynamical Jahn-Teller effect as the Mott transition is approached. These results suggest that the cooperative interplay between molecular electronic structure and strong electron correlations plays a key role in realizing robust superconductivity with high-T-c and high-H-c2. C1 [Kasahara, Y.] Kyoto Univ, Dept Phys, Kyoto 6068502, Japan. [Takeuchi, Y.; Iwasa, Y.] Univ Tokyo, Quantum Phase Elect Ctr, Tokyo 1138656, Japan. [Takeuchi, Y.; Iwasa, Y.] Univ Tokyo, Dept Appl Phys, Tokyo 1138656, Japan. [Zadik, R. H.; Colman, R. H.] Univ Durham, Dept Chem, Durham DH1 3LE, England. [Takabayashi, Y.] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan. [McDonald, R. D.] Los Alamos Natl Lab, NHMFL, Los Alamos, NM 87545 USA. [Rosseinsky, M. J.] Univ Liverpool, Dept Chem, Liverpool L69 7ZD, Merseyside, England. [Prassides, K.] Tohoku Univ, Japan Sci & Technol Agcy JST, ERATO Isobe Degenerate Integrat Project, Sendai, Miyagi 9808577, Japan. [Iwasa, Y.] RIKEN, Ctr Emergent Matter Sci, Wako, Saitama 3510198, Japan. RP Kasahara, Y (reprint author), Kyoto Univ, Dept Phys, Kyoto 6068502, Japan.; Iwasa, Y (reprint author), Univ Tokyo, Quantum Phase Elect Ctr, Tokyo 1138656, Japan.; Iwasa, Y (reprint author), Univ Tokyo, Dept Appl Phys, Tokyo 1138656, Japan.; Iwasa, Y (reprint author), RIKEN, Ctr Emergent Matter Sci, Wako, Saitama 3510198, Japan. EM ykasahara@scphys.kyoto-u.ac.jp; iwasa@ap.t.u-tokyo.ac.jp OI Takabayashi, Yasuhiro/0000-0002-3493-2194; Prassides, Kosmas/0000-0003-4524-3084 FU JSPS, Japan [25000003, 2474022, 26105004, 15H05882]; SICORP-LEMSUPER FP7-NMP-EU-Japan project [283214]; Mitsubishi Foundation; 'World Premier International (WPI) Research Center Initiative for Atoms, Molecules and Materials,' Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan; EPSRC [EP/K027255, EP/K027212]; U.S. Department of Energy Office of Basic Energy Sciences; National Science Foundation [DMR-1157490]; State of Florida FX We thank Y. Nomura, R. Arita and E. Tosatti for fruitful discussions. This work was supported in part by Grants-in-Aid for Specially Promoted Research (No 25000003), for Young Scientists (B) (No 2474022), and for Scientific Research on Innovative Areas '3D Active-Site Science' (No 26105004) and 'J-Physics' (No 15H05882) from JSPS, Japan, and SICORP-LEMSUPER FP7-NMP-2011-EU-Japan project (No 283214). This work was also supported by the Mitsubishi Foundation and sponsored by the 'World Premier International (WPI) Research Center Initiative for Atoms, Molecules and Materials,' Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. K.P. and M.J.R. thank EPSRC for support (EP/K027255 and EP/K027212). M.J.R. is a Royal Society Research Professor. RMcD acknowledges support from U.S. Department of Energy Office of Basic Energy Sciences 'Science at 100 T' program and that a portion of this work was performed at the National High Magnetic Field Laboratory, which is supported by National Science Foundation Cooperative Agreement No DMR-1157490 and the State of Florida. NR 35 TC 0 Z9 0 U1 17 U2 17 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 17 PY 2017 VL 8 AR 14467 DI 10.1038/ncomms14467 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK9GN UT WOS:000394232200001 PM 28211544 ER PT J AU Pandey, A Mazumdar, C Ranganathan, R Johnston, DC AF Pandey, Abhishek Mazumdar, Chandan Ranganathan, R. Johnston, D. C. TI Multiple crossovers between positive and negative magnetoresistance versus field due to fragile spin structure in metallic GdPd3 SO SCIENTIFIC REPORTS LA English DT Article ID GIANT MAGNETORESISTANCE; MAGNETIC-PROPERTIES; ULTRAHIGH MOBILITY; OSCILLATIONS; SEMIMETAL; DIFFRACTION; SENSORS AB Studies on the phenomenon of magnetoresistance (MR) have produced intriguing and application-oriented outcomes for decades-colossal MR, giant MR and recently discovered extremely large MR of millions of percents in semimetals can be taken as examples. We report here the discovery of novel multiple sign changes versus applied magnetic field of the MR in the cubic intermetallic compound GdPd3. Our study shows that a very strong correlation between magnetic, electrical and magnetotransport properties is present in this compound. The magnetic structure in GdPd3 is highly fragile since applied magnetic fields of moderate strength significantly alter the spin arrangement within the system-a behavior that manifests itself in the oscillating MR. Intriguing magnetotransport characteristics of GdPd3 are appealing for field-sensitive device applications, especially if the MR oscillation could materialize at higher temperature by manipulating the magnetic interaction through perturbations caused by chemical substitutions. C1 [Pandey, Abhishek] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA. [Pandey, Abhishek; Johnston, D. C.] Iowa State Univ, Ames Lab, USDOE, Ames, IA 50011 USA. [Pandey, Abhishek; Johnston, D. C.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Pandey, Abhishek; Mazumdar, Chandan; Ranganathan, R.] Saha Inst Nucl Phys, Expt Condensed Matter Phys Div, 1-AF, Kolkata 700064, India. [Pandey, Abhishek] Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77840 USA. RP Pandey, A (reprint author), Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA.; Pandey, A (reprint author), Iowa State Univ, Ames Lab, USDOE, Ames, IA 50011 USA.; Pandey, A (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.; Pandey, A (reprint author), Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77840 USA. EM abhishek.phy@gmail.com FU Department of Atomic Energy, India; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; U.S. Department of Energy [DE-AC02-07CH11358]; Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46420] FX A.P. acknowledges T. Thakore, A. Saleheen and N. S. Sangeetha for assistance. The authors thank P. W. Adams of LSU and I. Das of SINP for helpful discussions and suggestions. The materials were prepared at SINP. The work at SINP was funded by Department of Atomic Energy, India. The magnetic and heat capacity measurements were carried out at the Ames Laboratory. The work at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. The temperature and field dependent electrical and magnetotransport measurements were carried out at LSU. The work at LSU was supported by Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-FG02-07ER46420. NR 50 TC 0 Z9 0 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 17 PY 2017 VL 7 AR 42789 DI 10.1038/srep42789 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK9HB UT WOS:000394233700001 PM 28211520 ER PT J AU Ronevich, JA Somerday, BP Feng, Z AF Ronevich, J. A. Somerday, B. P. Feng, Z. TI Hydrogen accelerated fatigue crack growth of friction stir welded X52 steel pipe SO INTERNATIONAL JOURNAL OF HYDROGEN ENERGY LA English DT Article DE Hydrogen embrittlement; Friction stir weld; Hydrogen assisted cracking; Fatigue crack growth rate ID GASEOUS-HYDROGEN AB Friction stir welded steel pipelines were tested in high pressure hydrogen gas to examine the effects of hydrogen accelerated fatigue crack growth. Fatigue crack growth rate (da/dN) vs. stress-intensity factor range (AK) relationships were measured for an X52 friction stir welded pipe tested in 21 MPa hydrogen gas at a frequency of 1 Hz and R = 0.5. Tests were performed on three regions: base metal (BM), center of friction stir weld (FSW), and 15 mm off-center of the weld. For all three material regions, tests in hydrogen exhibited accelerated fatigue crack growth rates that exceeded an order of magnitude compared to companion tests in air. Among tests in hydrogen, fatigue crack growth rates were modestly higher in the FSW than the BM and 15 mm off -center tests. Select regions of the fracture surfaces associated with specified AK levels were examined which revealed intergranular fracture in the BM and 15 mm off -center specimens but an absence of intergranular features in the FSW specimens. The X52 friction stir weld and base metal tested in hydrogen exhibited fatigue crack growth rate relationships that are comparable to those for conventional arc welded steel pipeline of similar strength found in the literature. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. C1 [Ronevich, J. A.] Sandia Natl Labs, Livermore, CA 94550 USA. [Somerday, B. P.] Southwest Res Inst, San Antonio, TX 28510 USA. [Feng, Z.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Ronevich, JA (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. EM jaronev@sandia.gov FU Hydrogen Effects on Materials Laboratory team at Sandia National Laboratories; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; US Department of Energy Fuel Cell Technologies Office through the Hydrogen Delivery sub-program; U.S. Department of Energy [DE-AC05-00OR22725] FX The authors would like to acknowledge the support of the Hydrogen Effects on Materials Laboratory team at Sandia National Laboratories. Metallographic samples were prepared and imaged by Andy Gardea and Ryan Nishimoto. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. Friction stir weld was prepared by Oak Ridge National Laboratory, managed by UT-Battle for the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This work was supported by the US Department of Energy Fuel Cell Technologies Office through the Hydrogen Delivery sub-program. NR 14 TC 0 Z9 0 U1 0 U2 0 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-3199 EI 1879-3487 J9 INT J HYDROGEN ENERG JI Int. J. Hydrog. Energy PD FEB 16 PY 2017 VL 42 IS 7 BP 4259 EP 4268 DI 10.1016/j.ijhydene.2016.10.153 PG 10 WC Chemistry, Physical; Electrochemistry; Energy & Fuels SC Chemistry; Electrochemistry; Energy & Fuels GA EP9IJ UT WOS:000397687000038 ER PT J AU Kast, J Vijayagopal, R Gangloff, JJ Marcinkoski, J AF Kast, James Vijayagopal, Ram Gangloff, John J., Jr. Marcinkoski, Jason TI Clean commercial transportation: Medium and heavy duty fuel cell electric trucks SO INTERNATIONAL JOURNAL OF HYDROGEN ENERGY LA English DT Article DE Hydrogen fuel cells; Medium and heavy duty trucks; Fuel cell applications; Hydrogen storage; Drive cycle analysis ID AUXILIARY POWER UNITS; REDUCTION; EMISSIONS; BUS AB Recent advancements in sustainable transportation have led to the release of commercially available fuel cell electric vehicles (FCEVs). Examples such as the Toyota Mirai and the Hyundai Tucson are the culmination of many years of research and development. FCEVs provide a scalable pathway for clean hydrogen fuel to be used for transportation power generation. The following work presents modeling and analysis on the topic of commercial medium and heavy duty (MD and HD) vehicles that are operated using hydrogen fuel cells. This work studies how hydrogen fuel could be stored onboard MD/HD vehicles, and how these vehicles perform under various drive cycles that simulate real driving conditions for various vehicle classes and occupations. The aim is to provide an analysis framework to build increased understanding for which MD/HD vehicle weight classes and vocations could provide economic and environmental benefits when utilizing hydrogen fuel cell technologies. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. C1 [Kast, James; Gangloff, John J., Jr.] US DOE, Oak Ridge Inst Sci & Educ, Fuel Cell Technol Off, 1000 Independence Ave SW, Washington, DC 20585 USA. [Vijayagopal, Ram] Argonne Natl Lab, 9700 South Cass Ave, Lemont, IL 60439 USA. [Marcinkoski, Jason] US DOE, Fuel Cell Technol Off, 1000 Independence Ave SW, Washington, DC 20585 USA. RP Kast, J (reprint author), US DOE, Oak Ridge Inst Sci & Educ, Fuel Cell Technol Off, 1000 Independence Ave SW, Washington, DC 20585 USA. EM james.kast@ee.doe.gov FU Oak Ridge Associated Universities (ORAU) under DOE [DE-AC05-06OR23100]; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX The authors acknowledge the Department of Energy (DOE) Office of the Secretary administered by the Oak Ridge Institute for Science and Education (ORISE) for the DOE. ORISE is managed by Oak Ridge Associated Universities (ORAU) under DOE contract number DE-AC05-06OR23100. Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http:// www.energy.gov/downloads/doe-public-access-plan) All opinions expressed in this paper are the author's and do not necessarily reflect the policies and views of DOE, ORAU, or ORISE. NR 36 TC 0 Z9 0 U1 2 U2 2 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-3199 EI 1879-3487 J9 INT J HYDROGEN ENERG JI Int. J. Hydrog. Energy PD FEB 16 PY 2017 VL 42 IS 7 BP 4508 EP 4517 DI 10.1016/j.ijhydene.2016.12.129 PG 10 WC Chemistry, Physical; Electrochemistry; Energy & Fuels SC Chemistry; Electrochemistry; Energy & Fuels GA EP9IJ UT WOS:000397687000059 ER PT J AU Bagley, JE Jeong, S Cui, XG Newman, S Zhang, JS Priest, C Campos-Pineda, M Andrews, AE Bianco, L Lloyd, M Lareau, N Clements, C Fischer, ML AF Bagley, Justin E. Jeong, Seongeun Cui, Xinguang Newman, Sally Zhang, Jingsong Priest, Chad Campos-Pineda, Mixtli Andrews, Arlyn E. Bianco, Laura Lloyd, Matthew Lareau, Neil Clements, Craig Fischer, Marc L. TI Assessment of an atmospheric transport model for annual inverse estimates of California greenhouse gas emissions SO JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES LA English DT Article ID CONVECTIVE BOUNDARY-LAYER; LOW-LEVEL WINDS; WEATHER RESEARCH; NORTH-AMERICA; STILT MODEL; CO2; SIMULATIONS; UNCERTAINTY; IRRIGATION; IMPACTS AB Atmospheric inverse estimates of gas emissions depend on transport model predictions, hence driving a need to assess uncertainties in the transport model. In this study we assess the uncertainty in WRF-STILT (Weather Research and Forecasting and Stochastic Time-Inverted Lagrangian Transport) model predictions using a combination of meteorological and carbon monoxide (CO) measurements. WRF configurations were selected to minimize meteorological biases using meteorological measurements of winds and boundary layer depths from surface stations and radar wind profiler sites across California. We compare model predictions with CO measurements from four tower sites in California from June 2013 through May 2014 to assess the seasonal biases and random errors in predicted CO mixing ratios. In general, the seasonal mean biases in boundary layer wind speed (< similar to 0.5 m/s), direction (< similar to 15 degrees), and boundary layer height (< similar to 200 m) were small. However, random errors were large (similar to 1.5-3.0 m/s for wind speed, similar to 40-60 degrees for wind direction, and similar to 300-500m for boundary layer height). Regression analysis of predicted and measured CO yielded near-unity slopes (i. e., within 1.0 +/- 0.20) for the majority of sites and seasons, though a subset of sites and seasons exhibit larger (similar to 30%) uncertainty, particularly when weak winds combined with complex terrain in the South Central Valley of California. Looking across sites and seasons, these results suggest that WRF-STILT simulations are sufficient to estimate emissions of CO to up to 15% on annual time scales across California. C1 [Bagley, Justin E.; Jeong, Seongeun; Cui, Xinguang; Fischer, Marc L.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Newman, Sally] CALTECH, Pasadena, CA 91125 USA. [Zhang, Jingsong; Priest, Chad; Campos-Pineda, Mixtli] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA. [Zhang, Jingsong; Priest, Chad; Campos-Pineda, Mixtli] Univ Calif Riverside, Air Pollut Res Ctr, Riverside, CA 92521 USA. [Andrews, Arlyn E.; Bianco, Laura] NOAA, ESRL, Boulder, CO USA. [Lloyd, Matthew; Lareau, Neil; Clements, Craig] San Jose State Univ, Dept Meteorol & Climate Sci, San Jose, CA 95192 USA. RP Jeong, S (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM sjeong@lbl.gov FU UC MEXUS-CONACYT Doctoral Fellowship; California Air Resources Board Research Division; Natural Gas Research Program of the California Energy Commission under U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Dave Field, Dave Bush, Edward Wahl, Ken Reichl, Toby Walpert, and particularly Jon Kofler for assistance with measurements at WGC; John Lin, Christoph Gerbig, Steve Wofsy, Janusz Eluszkiewicz, and Thomas Nehrkorn for sharing the STILT code and advice; Paul Novelli for CO measurements used to estimate the CO background; Ying-Kuang Hsu, Bart Croes, Jorn Horner, Abhilash Vijayan, Vernon Hughes, and Webster Tassat for sharing CARB CO emission maps; and Krishna Muriki for assistance running the WRF-STILT models on the LBNL-Lawrencium cluster. Mixtli Campos-Pineda thanks a UC MEXUS-CONACYT Doctoral Fellowship. The measured and predicted CO data used in the analysis are shown in Figures 4-7 by season, and CO emission maps were obtained from the California Air Resources Board. This study was supported by the California Air Resources Board Research Division and the Natural Gas Research Program of the California Energy Commission under U.S. Department of Energy contract DE-AC02-05CH11231. NR 40 TC 0 Z9 0 U1 1 U2 1 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-897X EI 2169-8996 J9 J GEOPHYS RES-ATMOS JI J. Geophys. Res.-Atmos. PD FEB 16 PY 2017 VL 122 IS 3 BP 1901 EP 1918 DI 10.1002/2016JD025361 PG 18 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EN6MX UT WOS:000396119200031 ER PT J AU Lindenmaier, R Williams, SD Sams, RL Johnson, TJ AF Lindenmaier, Rodica Williams, Stephen D. Sams, Robert L. Johnson, Timothy J. TI Quantitative Infrared Absorption Spectra and Vibrational Assignments of Crotonaldehyde and Methyl Vinyl Ketone Using Gas-Phase Mid-Infrared, Far-Infrared, and Liquid Raman Spectra: s-cis vs s-trans Composition Confirmed via Temperature Studies and ab Initio Methods SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID VOLATILE ORGANIC-COMPOUNDS; BIOMASS BURNING PLUMES; TRACE GASES; CROSS-SECTIONS; UNSATURATED ALDEHYDES; OXIDATION-PRODUCTS; PRESCRIBED FIRES; ATMOSPHERIC MEASUREMENTS; MICROWAVE-SPECTRUM; CARBONYL-COMPOUNDS AB Methyl vinyl ketone (MVK) and crotonaldehyde are chemical isomers; both are also important species in tropospheric chemistry. We report quantitative vapor-phase infrared spectra of crotonaldehyde and MVK vapors over the 540-6500 cm(-1) range. Vibrational assignments of all fundamental modes are made for both molecules on the basis of far- and Mid-infrared vapor-phase spectra, liquid Raman Spectra, along with density functional theory and ab initio MP2 and high energy-accuracy compound theoretical models (WlED). Theoretical results indicate that at room temperature the crotonaldehyde equilibrium mixture is approximately 97% s-trans and Only 3% s-cis conformer. Nearly all observed bands are thus associated with the s-trans conformer, but a few appear to be -uniquely associated with the s-cis conformer, notably nu(c)(16) at 730.90 cm(-1), which displays a substantial intensity increase with temperature (70% upon going from 5 to 50 degrees C). The intensity of the corresponding mode of s-trans conformer decreases with temperature. Under the same conditions; the MVK equilibrium mixture is approximately 69% s-trans conformer and 31% s-cis. W1BD calculations indicate that for MVK this is one of those (rare) cases where there are comparable populations of both conformers, approximately doubling the number of observed bands and exacerbating the vibrational assignments. We uniquely assign the bands associated with both the MVK s-cis conformer as well as those of the s-trans, thus completing the vibrational analyses of both conformers from the same set of experimental spectra. Integrated band intensities are reported for both molecules along with global warming potential values. Using the quantitative IR data, potential bands for atmospheric monitoring are also discussed. C1 [Lindenmaier, Rodica; Sams, Robert L.; Johnson, Timothy J.] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Williams, Stephen D.] Appalachian State Univ, AR Smith Dept Chem, Boone, NC 28618 USA. RP Johnson, TJ (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA. FU Department of Defense's Strategic Environmental Research and Development Program (SERDP) [RC-2640]; U.S. Department of Energy, National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation RD [NA-22]; U.S. Department of Energy [DE-AC06-76RLO 1830] FX We thank Dr. Nicholas Shaw for helpful discussions on conformer distributions and Nicole Tipton for measuring some Raman and far-IR spectra. This work was supported both by the Department of Defense's Strategic Environmental Research and Development Program (SERDP), resources conservation project RC-2640 as well as the U.S. Department of Energy, National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation R&D (NA-22). We gratefully thank both sponsors for their support. PNNL is operated for the U.S. Department of Energy by the Battelle Memorial Institute under contract DE-AC06-76RLO 1830. NR 98 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 16 PY 2017 VL 121 IS 6 BP 1195 EP 1212 DI 10.1021/acs.jpca.6b10872 PG 18 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL2WZ UT WOS:000394482500005 PM 27983851 ER PT J AU Zhao, L Yang, T Kaiser, RI Troy, TP Ahmed, M Belisario-Lara, D Ribeiro, JM Mebel, AM AF Zhao, Long Yang, Tao Kaiser, Ralf I. Troy, Tyler P. Ahmed, Musahid Belisario-Lara, Daniel Ribeiro, Joao Marcelo Mebel, Alexander M. TI Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C10H22) SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID PHOTOIONIZATION CROSS-SECTIONS; IONIZATION ENERGIES; VUV PHOTOIONIZATION; REACTION-MECHANISM; MASS-SPECTROMETRY; HYDROCARBON COMBUSTION; PREDICTIVE THEORY; PREMIXED FLAMES; MASTER EQUATION; RATE CONSTANTS AB Exploiting a high temperature chemical reactor, we explored the pyrolysis of helium-seeded n-decane as a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) over a temperature range of 1100-1600 K at a pressure of 600 Torr. The nascent products were identified in situ in a supersonic molecular beam via single photon vacuum ultraviolet (VUV) photoionization coupled with a mass spectroscopic analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). Our studies probe, for the first time, the initial reaction products formed in the decomposition of n-decane including radicals and thermally labile closed shell species effectively excluding.mass growth processes. The present study identified 18 products: molecular hydrogen (H-2), C2 to C7 1-alkenes [ethylene (C2H4) to 1-heptene (C7H14)], C1- C3 radicals [methyl (CH3), vinyl (C2H3), ethyl (C2H5), propargyl (C3H3), allyl (C3H5)], small C1-C3 hydrocarbons [methane (CH4), acetylene (C2H2), allene (C3H4), methylacetylene (C3H4)], along with higher-order reaction products [1,3-butadiene (C4H6), 2-butene (C4H8)]. On the basis of electronic structure calculations, n-decane decomposes initially by C-C bond cleavage (excluding the terminal C-C bonds) producing a mixture of alkyl radicals from ethyl to octyl. These alkyl radicals are unstable under the experimental conditions and rapidly dissociate by C-C bond beta-scission to split 'ethylene (C2H4) plus a 1-alkyl radical with the number of carbon atoms reduced by two and 1,4-, 1,5-, 1,6-, or 1,7-H shifts followed by C-C beta-scission producing alkenes from propene to 1-octene in combination with smaller 1-alkyl radicals. The higher alkenes become increasingly unstable with rising temperature. When the C-C beta-scission continues all the way to the propyl radical (C3H7), it dissociates producing methyl (CH3) plus ethylene (C2H4). Also, at higher temperatures, hydrogen atoms can abstract hydrogen from C10H22 to yield n-decyl radicals, while methyl (CH3) can also abstract hydrogen or recombine with hydrogen to form methane. These n-decyl radicals can decompose via C-C-bond beta-scission to C3 to C9 alkenes. C1 [Zhao, Long; Yang, Tao; Kaiser, Ralf I.] Univ Hawaii Manoa, Dept Chem, Honolulu, HI 96822 USA. [Troy, Tyler P.; Ahmed, Musahid] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Belisario-Lara, Daniel; Ribeiro, Joao Marcelo; Mebel, Alexander M.] Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA. RP Kaiser, RI (reprint author), Univ Hawaii Manoa, Dept Chem, Honolulu, HI 96822 USA.; Ahmed, M (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Mebel, AM (reprint author), Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA. EM ralfk@hawaii.edu; MAhmed@lbl.gov; mebela@fiu.edu FU Air Force Office of Scientific Research (AFOSR) [FA9550-15-1-0011]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy, through the Chemical Sciences Division [DE-AC02-05CH11231]; FIU Graduate School FX This project is supported by the Air Force Office of Scientific Research (AFOSR) under Grant Number FA9550-15-1-0011 to the University of Hawaii and Florida International University. The work of MA. and T.P.T. work and the Advanced Light Source are supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, through the Chemical Sciences Division. J.M.R thanks FIU Graduate School for his Doctoral Evidence Acquisition Fellowship. NR 112 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 16 PY 2017 VL 121 IS 6 BP 1261 EP 1280 DI 10.1021/acs.jpca.6b11472 PG 20 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL2WZ UT WOS:000394482500011 PM 28088860 ER PT J AU Zhao, L Yang, T Kaiser, RI Troy, TP Ahmed, M Ribeiro, JM Belisario-Lara, D Mebel, AM AF Zhao, Long Yang, Tao Kaiser, Ralf I. Troy, Tyler P. Ahmed, Musahid Ribeiro, Joao Marcelo Belisario-Lara, Daniel Mebel, Alexander M. TI Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26) SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID PHOTOIONIZATION CROSS-SECTIONS; C-10-C-14 NORMAL-ALKANES; THERMAL-DECOMPOSITION; VUV PHOTOIONIZATION; COMBUSTION CHEMISTRY; IONIZATION ENERGIES; REACTION-MECHANISM; MASS-SPECTROMETRY; HYDROCARBON COMBUSTION; TEMPERATURE OXIDATION AB We investigated temperature-dependent products in the pyrolysis of helium-seeded n-dodecane, which represents a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) aviation fuel. The experiments were performed in a high temperature chemical reactor over a temperature range of 1200 K to 1600 K at a pressure of 600 Torr, with in situ identification of the nascent products in a supersonic molecular beam using single photon vacuum ultraviolet (VUV) photoionization coupled with the analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). For the first time, the initial decomposition products of n-dodecane-including radicals and thermally labile closed-shell species-were probed in experiments, which effectively exclude mass growth processes. A total of 15 different products were identified, such as molecular hydrogen (H-2), C2 to C7 1-alkenes [ethylene (C2H4) to 1-heptene (C7H14)], C1-C3 radicals [methyl (CH3), ethyl (C2H5), allyl (C3H5)], small C1-C3 hydrocarbons [acetylene (C2H2), allene (C3H4), methylacetylene (C3H4)], as well as the reaction products [1,3-butadiene (C4H6), 2-butene (C4H8)] attributed to higher-order processes. Electronic structure calculations carried out at the G3(CCSD,MP2)//B3LYP/6-311G(d,p) level of theory combined with RRKM/master equation of rate constants for relevant reaction steps showed that n-dodecane decomposes initially by a nonterminal C-C bond cleavage and producing a mixture of alkyl radicals from ethyl to decyl with approximately equal branching ratios. The alkyl radicals appear to be unstable under the experimental conditions and to rapidly dissociate either directly by C-C bond beta-scission to produce ethylene (C2H4) plus a smaller 1-alkyl radical with the number of carbon atoms diminished by two or via 1,5-, 1,6-, or 1,7- 1,4-, 1,9-, or 1,8-H shifts followed by C-C beta-scission producing alkenes from propene to 1-nonene together with smaller 1-alkyl radicals. The stability and hence the branching ratios of higher alkenes decrease as temperature increases. The C-C beta-scission continues all the way to the propyl radical (C3H7), which dissociates to methyl (CH3) plus ethylene (C2H4). In addition, at higher temperatures, another mechanism can contribute, in which hydrogen atoms abstract hydrogen from C12H26 producing various n-dodecyl radicals and these radicals then decompose by C-C bond beta-scission to C3 to C11 alkenes. C1 [Zhao, Long; Yang, Tao; Kaiser, Ralf I.] Univ Hawaii Manoa, Dept Chem, Honolulu, HI 96822 USA. [Troy, Tyler P.; Ahmed, Musahid] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Ribeiro, Joao Marcelo; Belisario-Lara, Daniel; Mebel, Alexander M.] Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA. RP Kaiser, RI (reprint author), Univ Hawaii Manoa, Dept Chem, Honolulu, HI 96822 USA.; Ahmed, M (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Mebel, AM (reprint author), Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA. EM ralfk@hawaii.edu; mahmed@lbl.gov; mebela@fiu.edu FU Air Force Office of Scientific Research (AFOSR) [FA9550-15-1-0011]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy, through the Chemical Sciences Division [DE-AC02-05CH11231]; FIU Graduate School FX This project is supported by the Air Force Office of Scientific Research (AFOSR) under Grant Number FA9550-15-1-0011 (L.Z., T.Y., R.I.K., A.M.M.) to the University of Hawaii and Florida International University. T.P.T. and M.A. along with the Advanced Light Source are supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy, under Contract No. DE-AC02-05CH11231, through the Chemical Sciences Division. J.M.R. thanks FIU Graduate School for his Doctoral Evidence Acquisition Fellowship. NR 102 TC 0 Z9 0 U1 7 U2 7 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 16 PY 2017 VL 121 IS 6 BP 1281 EP 1297 DI 10.1021/acs.jpca.6b11817 PG 17 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL2WZ UT WOS:000394482500012 PM 28088866 ER PT J AU Romonosky, DE Li, Y Shiraiwa, M Laskin, A Laskin, J Nizkorodov, SA AF Romonosky, Dian E. Li, Ying Shiraiwa, Manabu Laskin, Alexander Laskin, Julia Nizkorodov, Sergey A. TI Aqueous Photochemistry of Secondary Organic Aerosol of alpha-Pinene and alpha-Humulene Oxidized with Ozone, Hydroxyl Radical, and Nitrate Radical SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID IONIZATION MASS-SPECTROMETRY; TERPENE OXIDATION-PRODUCTS; GAS-PHASE OZONOLYSIS; BIOGENIC HYDROCARBONS; BETA-PINENE; MOLECULAR-IDENTIFICATION; MULTIPHASE CHEMISTRY; PARTICULATE PRODUCTS; CHEMICAL EVOLUTION; ABSORPTION-MODEL AB Formation of secondary organic aerosols (SOA) from biogenic volatile organic compounds (BVOC) occurs via O-3(-) and OH-initiated reactions during the day and reactions with NO3 during the night. We explored the effect of these three oxidation conditions on the molecular composition and aqueous photochemistry of model SOA prepared from two common BVOC. A common monoterpene, beta-pinene, and sesquiterpene, alpha-humulene, were used to form SOA in a smog chamber via BVOC + O-3, BVOC + NO3, and BVOC + OH + NOx oxidation. Samples of SOA were collected on filters, water-soluble compounds from SOA were extracted in water, and the resulting aqueous solutions were photolyzed to simulate the photochemical aqueous processing of SOA. The extent of change in the molecular level composition of SOA over 4 h of photolysis (approximately equivalent to 64 h of photolysis under ambient conditions) was assessed with high-resolution electrospray ionization mass spectrometry. The analysis revealed significant differences in the molecular composition between SOA formed by the different oxidation pathways. The composition further evolved during photolysis with the most notable change corresponding to the nearly complete removal of nitrogen-containing organic compounds. Hydrolysis of SOA compounds also occurred in parallel with photolysis. The preferential loss of larger SOA compounds during photolysis and hydrolysis made the SOA compounds more volatile on average. This study suggests that aqueous processes may under certain conditions lead to a reduction in the SOA loading as opposed to an increase in SOA loading commonly assumed in the literature. C1 [Romonosky, Dian E.; Shiraiwa, Manabu; Nizkorodov, Sergey A.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. [Li, Ying] Natl Inst Environm Studies, Tsukuba, Ibaraki 3058506, Japan. [Laskin, Alexander] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Laskin, Julia] Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. RP Nizkorodov, SA (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. EM nizkorod@uci.edu RI Laskin, Alexander/I-2574-2012; Shiraiwa, Manabu/A-6246-2010 OI Laskin, Alexander/0000-0002-7836-8417; Shiraiwa, Manabu/0000-0003-2532-5373 FU U.S. Department of Commerce, National Oceanic and Atmospheric Administration through Climate Program Office's AC4 program [NA13OAR4310066, NA13OAR4310062]; NSF [AGS-1227579]; Office of Biological and Environmental Research of the U.S. DOE; U.S. DOE [DE-AC06-76RL0 1830] FX We acknowledge support by the U.S. Department of Commerce, National Oceanic and Atmospheric Administration through Climate Program Office's AC4 program, awards NA13OAR4310066 (PNNL) and NA13OAR4310062 (UCI). D.E.R. thanks NSF for the support via the graduate fellowship program and NSF grant AGS-1227579. The ESI-HRMS measurements were performed at the W. R. Wiley Environmental Molecular Sciences Laboratory (EMSL)-a national scientific user facility located at PNNL, and sponsored by the Office of Biological and Environmental Research of the U.S. DOE. PNNL is operated for U.S. DOE by Battelle Memorial Institute under Contract No. DE-AC06-76RL0 1830. NR 95 TC 0 Z9 0 U1 15 U2 15 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 16 PY 2017 VL 121 IS 6 BP 1298 EP 1309 DI 10.1021/acs.jpca.6b10900 PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL2WZ UT WOS:000394482500013 PM 28099012 ER PT J AU Peng, B Govind, N Apra, E Klemm, M Hammond, JR Kowalski, K AF Peng, Bo Govind, Niranjan Apra, Edoardo Klemm, Michael Hammond, Jeff R. Kowalski, Karol TI Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID DENSITY-FUNCTIONAL THEORY; PARTICLE GREENS-FUNCTION; OPEN-CIRCUIT VOLTAGE; SOLAR-CELLS; QUANTUM-CHEMISTRY; BASIS-SETS; PROPAGATOR; EQUATION; APPROXIMATION; EXCITATION AB In this paper, we apply equation-of-motion coupled cluster (EOM-CC) methods in the studies of the vertical ionization potentials (IPs) and electron affinities (EAs) for a series of single-walled carbon nanotubes (SWCNT). The EOM-CC formulations for IPs and EAs employing excitation manifolds spanned by single and double excitations (IP/EAEOM-CCSD) are used to study the IPs and EAs of the SWCNTs as a function of the nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2-6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of the nanotube length. We also compare IP/EA-EOM-CCSD results with those obtained with coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density functional theory (DFT) using global and range separated hybrid exchange correlation functionals. C1 [Peng, Bo; Govind, Niranjan; Apra, Edoardo; Kowalski, Karol] Pacific Northwest Natl Lab, Battelle, William R Wiley Environm Mol Sci Lab, K8-91,POB 999, Richland, WA 99352 USA. [Klemm, Michael] Intel Deutschland GmbH, D-80539 Munich, Germany. [Hammond, Jeff R.] Intel Corp, Portland, OR 97124 USA. RP Kowalski, K (reprint author), Pacific Northwest Natl Lab, Battelle, William R Wiley Environm Mol Sci Lab, K8-91,POB 999, Richland, WA 99352 USA. EM karol.kowalski@pnnl.gov RI Apra, Edoardo/F-2135-2010 OI Apra, Edoardo/0000-0001-5955-0734 FU Intel Parallel Computational Centers program; PNNL; Office of Biological and Environmental Research in the U.S. Department of Energy; U.S. Department of Energy by the Battelle Memorial Institute [DE-AC06-76RLO-1830] FX This work has been supported by the Intel Parallel Computational Centers program. B.F. acknowledges the Linus Pauling Postdoctoral Fellowship from PNNL. All calculations have been performed using the Molecular Science Computing Facility (MSCF) in the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). EMSL is funded by the Office of Biological and Environmental Research in the U.S. Department of Energy. PNNL is operated for the U.S. Department of Energy by the Battelle Memorial Institute under Contract DE-AC06-76RLO-1830. NR 63 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 16 PY 2017 VL 121 IS 6 BP 1328 EP 1335 DI 10.1021/acs.jpca.6b10874 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL2WZ UT WOS:000394482500016 PM 28102672 ER PT J AU Fischer, SA Apra, E Govind, N Hess, WP El-Khoury, PZ AF Fischer, Sean A. Apra, Edoardo Govind, Niranjan Hess, Wayne P. El-Khoury, Patrick Z. TI Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab lnitio Molecular Dynamics Simulations SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID ENHANCED RAMAN-SCATTERING; GENERALIZED-GRADIENT-APPROXIMATION; ROOM-TEMPERATURE; OPTICAL-ABSORPTION; SILVER ELECTRODE; BASIS-SETS; SPECTROSCOPY; NANOPARTICLES; FLUCTUATIONS; SENSITIVITY AB Recent developments in nanophotonics have paved the way for achieving significant advances in the realm of single-molecule chemical detection, imaging, and dynamics. In particular, surface-enhanced Raman scattering (SERS) is a powerful analytical technique that is now routinely used to identify the chemical identity of single molecules. Understanding how nanoscale physical and chemical processes affect-41114. single-molecule SERS spectra and selection rules is a challenging task and is still actively debated. Herein, we explore underappreciated chemical phenomena in ultra sensitive SERS. We observe a fluctuating excited electronic state manifold, governed by the conformational dynamics of a molecule (4,4'-dimercaptostilbene, DMS) interacting with a metallic cluster (Ag-20). This affects our simulated single-molecule SERS spectra; the time trajectories of a molecule interacting with its unique local environment dictates the relative intensities of the observable Raman-active vibrational states. Ab initio molecular dynamics of a model Ag-20 DMS system are used to illustrate both concepts in light of recent experimental results. C1 [Fischer, Sean A.; Apra, Edoardo; Govind, Niranjan] Pacific Northwest Natl Lab, Environm & Mol Sci Lab, POB 999, Richland, WA 99354 USA. [Hess, Wayne P.; El-Khoury, Patrick Z.] Pacific Northwest Natl Lab, Div Phys Sci, POB 999, Richland, WA 99354 USA. RP Govind, N (reprint author), Pacific Northwest Natl Lab, Environm & Mol Sci Lab, POB 999, Richland, WA 99354 USA.; El-Khoury, PZ (reprint author), Pacific Northwest Natl Lab, Div Phys Sci, POB 999, Richland, WA 99354 USA. EM niri.govind@pnnl.gov; patrick.elkhoury@pnnl.gov RI Apra, Edoardo/F-2135-2010 OI Apra, Edoardo/0000-0001-5955-0734 FU Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL); U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences; U.S. DOE, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery, through the Advanced Computing (SciDAC) program [KC030106062653]; Office of Biological and Environmental Research; United States Department of Energy under DOE [DE-AC05-76RL1830] FX P.Z.E. acknowledges support from the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). W.P.H. acknowledges support from the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. S.A.F. and N.G. acknowledge support from the U.S. DOE, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery, through the Advanced Computing (SciDAC) program (Award Number KC030106062653). This research benefited from resources provided by PNNL Institutional Computing (PIC). A portion of the research was also performed using EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract Number DE-AC05-76RL1830. NR 48 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD FEB 16 PY 2017 VL 121 IS 6 BP 1344 EP 1350 DI 10.1021/acs.jpca.6b12156 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL2WZ UT WOS:000394482500018 PM 28117998 ER PT J AU Kitazawa, S Fossat, MJ McCallum, SA Garcia, AE Royer, CA AF Kitazawa, Soichiro Fossat, Martin J. McCallum, Scott A. Garcia, Angel E. Royer, Catherine A. TI NMR and Computation Reveal a Pressure-Sensitive Folded Conformation of Trp-Cage SO JOURNAL OF PHYSICAL CHEMISTRY B LA English DT Article ID FOLDING ENERGY LANDSCAPE; MINI-PROTEIN TC5B; SECONDARY STRUCTURE; EXPLICIT SOLVENT; CHEMICAL-SHIFTS; UNFOLDED STATE; FORCE-FIELDS; MINIPROTEIN; SIMULATIONS; STABILITY AB Beyond defining the structure and stability of folded states of proteins, primary amino acid sequences determine all of the features of their conformational landscapes. Characterizing how sequence modulates the population of protein excited states or folding pathways requires atomic level detailed structural and energetic information. Such insight is essential for improving protein design strategies, as well as for interpreting protein evolution. Here, high pressure NMR and molecular dynamics simulations were combined to probe the conformational landscape of a small model protein, the tryptophan cage variant, TcSb. Pressure effects on protein conformation are based on volume differences between states, providing a subtle continuous variable for perturbing conformations. 2D proton TOCSY spectra of TcSb were acquired as a function of pressure at different temperature, pH, and urea concentration. In contrast to urea and pH which lead to unfolding of TcSb, pressure resulted in modulation of the structures that are populated within the folded state basin. The results of molecular dynamics simulations on TcSb displayed remarkable agreement with the NMR data. Principal component analysis identified two structural subensembles in the folded state basin, one of which was strongly destabilized by pressure. The pressure-dependent structural perturbations observed by NMR coincided precisely with the changes in secondary structure associated with the shifting populations in the folded state basin observed in the simulations. These results highlight the deep structural insight afforded by pressure perturbation in conjunction with high resolution experimental and advanced computational tools. C1 [Kitazawa, Soichiro; Fossat, Martin J.; Royer, Catherine A.] Rensselaer Polytech Inst, Biol Sci, Troy, NY 12180 USA. [Garcia, Angel E.] Rensselaer Polytech Inst, Dept Phys, Troy, NY 12180 USA. [McCallum, Scott A.] Rensselaer Polytech Inst, Ctr Biotechnol & Interdisciplinary Studies, Troy, NY USA. [Fossat, Martin J.] CNRS UM, UMR 5221, Lab Charles Coulomb, Montpellier, France. [Garcia, Angel E.] Los Alamos Natl Lab, Ctr Nonlinear Studies, CNLS MS B258, Los Alamos, NM 87545 USA. RP Royer, CA (reprint author), Rensselaer Polytech Inst, Biol Sci, Troy, NY 12180 USA.; Garcia, AE (reprint author), Rensselaer Polytech Inst, Dept Phys, Troy, NY 12180 USA. EM agarcia@lanl.gov; royerc@rpi.edu OI Royer, Catherine/0000-0002-2670-3391 FU National Science Foundation [MCB 105966, MCB 1514575]; U.S. Department of Energy LDRD program at LANL FX This work was supported by grants MCB 105966 and MCB 1514575 from the National Science Foundation to A.E.G. and C.A.R., respectively, and by the U.S. Department of Energy LDRD program at LANL. NR 57 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1520-6106 J9 J PHYS CHEM B JI J. Phys. Chem. B PD FEB 16 PY 2017 VL 121 IS 6 BP 1258 EP 1267 DI 10.1021/acs.jpcb.6b11810 PG 10 WC Chemistry, Physical SC Chemistry GA EL2WY UT WOS:000394482400009 PM 28107009 ER PT J AU Ostrander, JS Knepper, R Tappan, AS Kay, JJ Zanni, MT Farrow, DA AF Ostrander, Joshua S. Knepper, Robert Tappan, Alexander S. Kay, Jeffrey J. Zanni, Martin T. Farrow, Darcie A. TI Energy Transfer Between Coherently Delocalized States in Thin Films of the Explosive Pentaerythritol Tetranitrate (PETN) Revealed by Two-Dimensional Infrared Spectroscopy SO JOURNAL OF PHYSICAL CHEMISTRY B LA English DT Article ID 2D IR SPECTROSCOPY; VIBRATIONAL-ENERGY; 3-DIMENSIONAL SPECTROSCOPY; MOLECULAR MATERIALS; ECHO SPECTROSCOPY; SFG SPECTROSCOPY; REAL-TIME; DYNAMICS; POLYPEPTIDES; RELAXATION AB Pentaerythritol tetranitrate (PETN) is a common secondary explosive and has been used extensively to study shock initiation and energy propagation in energetic materials. We report 2D IR measurements of PETN thin films that resolve vibrational energy transfer and relaxation mechanisms. Ultrafast anisotropy measurements reveal a sub-500 fs reorientation of transition dipoles in thin films of vapor-deposited PETN that is absent in solution measurements, consistent with intermolecular energy transfer. The anisotropy is frequency dependent, suggesting spectrally heterogeneous vibrational relaxation. Cross peaks are observed in 2D IR spectra that resolve a specific energy transfer pathway with a 2 ps time scale. Transition dipole coupling calculations of the nitrate ester groups in the crystal lattice predict that the intermolecular couplings are as large or larger than the intramolecular couplings. The calculations match well with the experimental frequencies and the anisotropy, leading us to conclude that the observed cross peak is measuring energy transfer between two eigenstates that are extended over multiple PETN molecules. Measurements of the transition dipole strength indicate that these vibrational modes are coherently delocalized over at least 15-30 molecules. We discuss the implications of vibrational relaxation between coherently delocalized eigenstates for mechanisms relevant to explosives. C1 [Ostrander, Joshua S.; Zanni, Martin T.] Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. [Knepper, Robert; Tappan, Alexander S.; Farrow, Darcie A.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Kay, Jeffrey J.] Sandia Natl Labs, Livermore, CA 94551 USA. RP Farrow, DA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM dfarrow@sandia.gov FU National Science Foundation (NSF) Chemistry Division [CHE-1266422]; NSF [CHE-0840494]; Sandia's Laboratory Directed Research and Development Program; Joint Department of Defense/Department of Energy Munitions Technology Development Program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Michael P. Marquez prepared the PETN thin films. The authors thank Darren Demapan and Jia-Jung Ho for advice regarding the DFT calculations and transition dipole coupling model. The 2D IR measurements were supported by the National Science Foundation (NSF) Chemistry Division through grant number CHE-1266422. Computational resources were supported in part by NSF Grant CHE-0840494. This project was funded in part by Sandia's Laboratory Directed Research and Development Program and the Joint Department of Defense/Department of Energy Munitions Technology Development Program. Sandia National Laboratories is a multimission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 74 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1520-6106 J9 J PHYS CHEM B JI J. Phys. Chem. B PD FEB 16 PY 2017 VL 121 IS 6 BP 1352 EP 1361 DI 10.1021/acs.jpcb.6b09879 PG 10 WC Chemistry, Physical SC Chemistry GA EL2WY UT WOS:000394482400019 PM 28099029 ER PT J AU Leblebici, S Lee, J Weber-Bargioni, A Ma, BW AF Leblebici, Sibel Lee, Jiye Weber-Bargioni, Alexander Ma, Biwu TI Dielectric Screening To Reduce Charge Transfer State Binding Energy in Organic Bulk Heterojunction Photovoltaics SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID POLYMER SOLAR-CELLS; OPEN-CIRCUIT VOLTAGE; NANOSCALE PHASE-SEPARATION; CONJUGATED POLYMER; TRANSFER EXCITONS; CARBON NANOTUBES; EFFICIENCY; ACCEPTOR; DISSOCIATION; BLENDS AB Reaching high efficiencies in organic photovoltaics is often limited by dissociating charge transfer states at electron donor acceptor interfaces due to their large binding energies and rapid geminate recombination. By adding a high permittivity small molecule, camphoric anhydride, at 20 wt % to a polymer fullerene bulk heterojunction photovoltaic device, we increased the film permittivity, reduced the charge transfer state energy, and increased the power conversion efficiency by 7S%. At higher concentrations, the camphoric anhydride begins to crystallize and phase separate from the bulk heterojunction, causing the permittivity and power conversion efficiency to decrease. Adding camphoric anhydride in low concentrations is an effective strategy to increase permittivity and reduce recombination at the donor acceptor interface and as a result increase organic photovoltaic efficiency in bulk heterojunction devices. C1 [Leblebici, Sibel; Lee, Jiye; Weber-Bargioni, Alexander] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Leblebici, Sibel] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Ma, Biwu] Florida State Univ, FAMU FSU Coll Engn, Dept Chem & Biomed Engn, Tallahassee, FL 32310 USA. RP Leblebici, S (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.; Leblebici, S (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM s.leblebici@berkeley.edu FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation Graduate Research Fellowship [NSF DGE 1106400]; Florida State University through the Energy and Materials Initiative; Beijing National Laboratory for Molecular Sciences (BNLMS) through the Open Project Program FX Work at the Molecular Foundry, Lawrence Berkeley National Laboratory, was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract DE-AC02-05CH11231. This material is also based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant NSF DGE 1106400. Biwu Ma thanks the Florida State University for the financial support through the Energy and Materials Initiative as well as the Beijing National Laboratory for Molecular Sciences (BNLMS) for the support through the Open Project Program. NR 55 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD FEB 16 PY 2017 VL 121 IS 6 BP 3279 EP 3285 DI 10.1021/acs.jpcc.6b12463 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EL2WX UT WOS:000394482300014 ER PT J AU Lara-Garcia, HA Sanchez-Camacho, P Duan, YH Ortiz-Landeros, J Pfeiffer, H AF Lara-Garcia, Hugo A. Sanchez-Camacho, Pedro Duan, Yuhua Ortiz-Landeros, Jose Pfeiffer, Heriberto TI Analysis of the CO2 Chemisorption in Li5FeO4, a New High Temperature CO2 Captor Material. Effect of the CO2 and O-2 Partial Pressures SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID NANOCRYSTALLINE LITHIUM ZIRCONATE; CARBON-DIOXIDE; ABSORPTION PROPERTIES; MACROPOROUS LI4SIO4; CAPTURE PROPERTIES; SOLID SORBENTS; ION BATTERIES; ABSORBENT; ORTHOSILICATE; SEPARATION AB Pentalithium ferrite (Li5FeO4) was tested as possible CO2 captor, both by theoretical calculations and experimental measurements. The pristine Li5FeO4 compound with orthorhombic structure was synthesized via solid-state reaction and it was structural and microstructurally characterized. Later, sample was heat-treated at temperatures from room temperature to 900C under different CO2 or CO2-O-2 atmospheres. Li5FeO4 exhibits excellent CO2 chemisorption abilities with a capture capacity about 12.9 mmol/g, which is outstanding in comparison to other previously reported ceramic captors. This material is able to react with CO2 from 200 C to approximately 715 C showing a high kinetic of reaction even at CO2 partial pressure values as low as 0.2. Additionally, results suggest that oxygen addition does enhance the CO2 chemisorption on Li5FeO4 at temperatures below 700 C, although oxygen addition seems to favor the desorption process at higher temperatures. C1 [Lara-Garcia, Hugo A.; Sanchez-Camacho, Pedro; Pfeiffer, Heriberto] Univ Nacl Autonoma Mexico, Inst Invest Mat, Circuito Exterior S-N,Cd Univ,Del Coyoacan, Mexico City 04510, DF, Mexico. [Duan, Yuhua] US DOE, Natl Energy Technol Lab, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA. [Ortiz-Landeros, Jose] UPALM, Escuela Super Ingn Quim & Ind Extract, IPN, Dept Ingn Met & Mat, Av Inst Politecn Nacl S-N, Mexico City 07738, DF, Mexico. RP Pfeiffer, H (reprint author), Univ Nacl Autonoma Mexico, Inst Invest Mat, Circuito Exterior S-N,Cd Univ,Del Coyoacan, Mexico City 04510, DF, Mexico. EM pfeiffer@iim.unam.mx FU CONACYT; SENERCONACYT [251801]; PAPIIT-UNAM [IN-101916] FX H.A.L.-G. and P.S.-C. thank to CONACYT for personal financial support. Authors thank to the projects SENERCONACYT (251801) and PAPIIT-UNAM (IN-101916) for financial support and A. Tejeda for technical assistance. NR 47 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD FEB 16 PY 2017 VL 121 IS 6 BP 3455 EP 3462 DI 10.1021/acs.jpcc.6b12431 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EL2WX UT WOS:000394482300033 ER PT J AU Thanthirige, VD Sinn, E Wiederrecht, GP Ramakrishn, G AF Thanthirige, Viraj Dhanushka Sinn, Ekkehard Wiederrecht, Gary P. Ramakrishn, Guda TI Unusual Solvent Effects on Optical Properties of Bi-Icosahedral Au-25 Clusters SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID MONOLAYER-PROTECTED CLUSTERS; GOLD NANOCLUSTERS; AU-38 NANOPARTICLES; CRYSTAL-STRUCTURE; METAL-CLUSTERS; RELAXATION DYNAMICS; SIZE; LUMINESCENCE; CATALYSIS; OXIDATION AB Temperature-dependent and time-resolved absorption measurements were carried out to understand the influence of solvent hydrogen bonding on the optical properties of bi-icosahedral [Au-25(PPh3)(10)(C6S)(5)Cl-2](2+) (bi-Au-25) clusters. Theoretical calculations have shown a low energy absorption maximum that is dominated by the coupling of the two Au-13 icosahedra, as well as a high energy absorption arising from the individual Au-13 icosahedra that make up the bi-Au-25 clusters. Temperature-dependent absorption measurements were carried out on bi-Au-25 in aprotic (toluene) and protic (ethanol and 2-butanol) solvents to elucidate the cluster solvent hydrogen bonding interactions. In toluene, both the low and high energy absorption bands shift to higher energies consistent with electron phonon interactions. However, in the protic solvents, the low energy absorption shows a zigzag trend with decreasing temperature. In contrast, the high energy absorption in protic solvents shifts monotonically to higher energy similar to that of toluene. Also at the temperature where the zigzag trend was observed, new absorption peaks emerged at higher energy region. The results are attributed to the hydrogen bonding of the solvent with Au-Cl leading to a disruption of the coupling of icosahedra, which is reflected in unusual trends at the low energy absorption. However, at the transition temperature, the hydrogen bonding solvents distort the icosahedrons so much so that the symmetry of Au-13 icosahedron is lifted leading to new absorption peaks at high energy. The transition happens at the dynamic crossover temperature where the solvent attains high density liquid status. Femtosecond time-resolved absorption measurements have shown similar dynamics for bi-Au-25 in ethanol and toluene with slower vibrational cooling in ethanol. However, the nanosecond transient measurements show significantly longer lifetime for bi-Au-25 in ethanol that suggest the solvent does have an influence on the exciton recombination. C1 [Thanthirige, Viraj Dhanushka; Sinn, Ekkehard; Ramakrishn, Guda] Western Michigan Univ, Dept Chem, Kalamazoo, MI 49008 USA. [Wiederrecht, Gary P.] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA. RP Ramakrishn, G (reprint author), Western Michigan Univ, Dept Chem, Kalamazoo, MI 49008 USA. EM rama.guda@wmich.edu FU PRF [53999-ND5]; Western Michigan University; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX G.R. acknowledges the support of PRF #53999-ND5 and Western Michigan University Start up for funding. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No: DE-AC02-06CH11357. NR 75 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD FEB 16 PY 2017 VL 121 IS 6 BP 3530 EP 3539 DI 10.1021/acs.jpcc.6b10948 PG 10 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EL2WX UT WOS:000394482300042 ER PT J AU Liu, H Yang, YD Qi, JJ Li, JH Wei, H Li, PJ AF Liu, Hui Yang, Yude Qi, Junjian Li, Jinghua Wei, Hua Li, Peijie TI Frequency droop control with scheduled charging of electric vehicles SO IET GENERATION TRANSMISSION & DISTRIBUTION LA English DT Article ID TO-GRID CONTROL; DEMANDS; ENERGY AB Vehicle-to-grid (V2G) control of electric vehicles (EVs) has the potential to provide frequency regulation for power system operation. The authors study the frequency droop control with EVs' participation. The challenge is to simultaneously suppress frequency fluctuation and satisfy transportation usages of EV owners. A V2G control consisting of frequency droop control and scheduled charging is developed to overcome this challenge. Frequency droop control can suppress frequency fluctuation by responding to frequency deviation signal, while scheduled charging can achieve the charging demands of EV owners. Although uncertain regulation may result in deviation of the battery energy levels from the expected, the scheduled charging made based on the departure time, the real-time, the real-time battery energy levels, and the expected battery energy levels can compensate this change in real time. The proposed V2G control can ensure different types of charging demands such as holding battery energy levels and elevating battery energy levels, unlike existing methods in which different V2G control strategies have to be developed. Simulations on a two-area interconnected power grid using real power grid data in China validate the effectiveness of the proposed V2G control in suppressing frequency fluctuation and achieving the charging demands of EV owners. C1 [Liu, Hui; Yang, Yude; Wei, Hua; Li, Peijie] Guangxi Univ, Coll Elect Engn, Guangxi Key Lab Power Syst Optimizat & Energy Tec, Guangxi, Peoples R China. [Qi, Junjian] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Liu, H (reprint author), Guangxi Univ, Coll Elect Engn, Guangxi Key Lab Power Syst Optimizat & Energy Tec, Guangxi, Peoples R China. EM hughlh@126.com OI Qi, Junjian/0000-0002-4043-9427 FU National Natural Science Foundation of China [51577085, 51541707]; State Key Development Program for Basic Research of China [2013CB228205] FX This work was supported in part by the National Natural Science Foundation of China ( grant nos. 51577085 and 51541707) and in part, by the State Key Development Program for Basic Research of China ( grant no. 2013CB228205). NR 20 TC 0 Z9 0 U1 1 U2 1 PU INST ENGINEERING TECHNOLOGY-IET PI HERTFORD PA MICHAEL FARADAY HOUSE SIX HILLS WAY STEVENAGE, HERTFORD SG1 2AY, ENGLAND SN 1751-8687 EI 1751-8695 J9 IET GENER TRANSM DIS JI IET Gener. Transm. Distrib. PD FEB 16 PY 2017 VL 11 IS 3 SI SI BP 649 EP 656 DI 10.1049/iet-gtd.2016.0554 PG 8 WC Engineering, Electrical & Electronic SC Engineering GA EO9YK UT WOS:000397043800008 ER PT J AU Melhorn, AC McKenna, K Keane, A Flynn, D Dimitrovski, A AF Melhorn, Alexander C. McKenna, Killian Keane, Andrew Flynn, Damian Dimitrovski, Aleksandar TI Autonomous plug and play electric vehicle charging scenarios including reactive power provision: a probabilistic load flow analysis SO IET GENERATION TRANSMISSION & DISTRIBUTION LA English DT Article ID DISTRIBUTION NETWORKS AB Electric vehicle (EV) charging can have various impacts on low-voltage distribution systems, along with increasing the uncertainty of network load levels. One method for capturing the statistical uncertainty is probabilistic load flow (PLF). A primary concern of such an approach is determining the correlation between the input variables. Since data are limited, a 1 min resolution bottom-up time-variant load model, capturing the changing voltage dependencies of the load, is used for modelling household electrical demand to provide pseudo-meter data for the three-phase PLF analysis of a residential distribution network. The correlation between the household and EV charging loads are implicitly taken into account by modelling the EV plug-in and departure times with the corresponding occupancy model. Two autonomous plug-and-play charging scenarios are compared with a standard charging arrangement at both unity and 0.95 capacitive power factors. Four different PLF input correlation scenarios, varying from fully correlated to fully independent, are considered. The proposed charging scenarios and reactive power provision reduce the likelihood of system voltage violations introduced by EVs. The PLF results are verified against those from the initial time-series analysis providing valuable insight into the uncertainty introduced by EVs and the correlation between household and EV loads. C1 [Melhorn, Alexander C.; McKenna, Killian; Keane, Andrew; Flynn, Damian] Univ Coll Dublin, Sch Elect & Elect Engn, Elect Res Ctr, Dublin, Ireland. [Dimitrovski, Aleksandar] Oak Ridge Natl Lab, Elect & Elect Syst Res Div, Oak Ridge, TN USA. RP Melhorn, AC (reprint author), Univ Coll Dublin, Sch Elect & Elect Engn, Elect Res Ctr, Dublin, Ireland. EM acmelhorn@gmail.com FU Science Foundation Ireland [09/SRC/E1780]; U.S. Department of Energy [DE-AC0500OR22725] FX Alexander C. Melhorn, Killian McKenna, Andrew Keane, and Damian Flynn were with the Electricity Research Centre, University College Dublin and supported by Science Foundation Ireland under Grant No. 09/SRC/E1780. Aleksandar Dimitrovski was with the Electrical and Electronic Systems Research Division, Oak Ridge National Laboratory and this research was supported by the U.S. Department of Energy under Contract No. DE-AC0500OR22725. NR 26 TC 0 Z9 0 U1 1 U2 1 PU INST ENGINEERING TECHNOLOGY-IET PI HERTFORD PA MICHAEL FARADAY HOUSE SIX HILLS WAY STEVENAGE, HERTFORD SG1 2AY, ENGLAND SN 1751-8687 EI 1751-8695 J9 IET GENER TRANSM DIS JI IET Gener. Transm. Distrib. PD FEB 16 PY 2017 VL 11 IS 3 SI SI BP 768 EP 775 DI 10.1049/iet-gtd.2016.0652 PG 8 WC Engineering, Electrical & Electronic SC Engineering GA EO9YK UT WOS:000397043800020 ER PT J AU Zou, B Wang, JH Wen, FS AF Zou, Bo Wang, Jianhui Wen, Fushuan TI Optimal investment strategies for distributed generation in distribution networks with real option analysis SO IET GENERATION TRANSMISSION & DISTRIBUTION LA English DT Article ID DISTRIBUTION-SYSTEMS; FUTURE-RESEARCH; POWER-SYSTEMS; UNCERTAINTY; PLACEMENT; MODEL; FORMULATION; DEFINITION; ALLOCATION; REDUCTION AB Efficient and well-timed investment in distributed generation (DG) in distribution networks in the electricity market environment presents a big challenge for distribution companies. In this study, a real option valuation framework is proposed to determine the optimal investment strategies for DG including the investment location, size, and timing. Within the proposed framework, the profit from investing in DG is modelled, where the benefits include the operation cost savings and capacity update deferral benefit compared with a no-DG-investment scenario over the study period. Future power demands and electricity prices are modelled as stochastic variables. The candidate DG investment plans are considered as multiple mutually exclusive options, and the corresponding managerial flexibility for seizing opportunities and mitigating risk of loss upon an unfavourable unfolding of future uncertainties is assessed with real option analysis using the extended least square Monte Carlo method. The distribution of future investment strategies and optimal initial investment threshold levels under various scenarios are analysed in a case study to demonstrate the characteristics of the proposed framework and methodology. C1 [Zou, Bo; Wen, Fushuan] Zhejiang Univ, Sch Elect Engn, Hangzhou 310027, Peoples R China. [Wang, Jianhui] Argonne Natl Lab, Energy Syst Div, Argonne, IL USA. [Wen, Fushuan] Univ Teknol Brunei, Dept Elect & Elect Engn, BE-1410 Bandar Seri Begawan, Brunei. RP Wen, FS (reprint author), Univ Teknol Brunei, Dept Elect & Elect Engn, BE-1410 Bandar Seri Begawan, Brunei. EM fushuan.wen@gmail.com OI Wen, Fushuan/0000-0002-6838-2602 FU National Natural Science Foundation of China [51477151, 51361130152]; U.S.Department of Energy Office of Electricity Delivery and Energy Reliability FX This work was supported by the National Natural Science Foundation of China (51477151,51361130152). J.Wang's work was supported by the U.S.Department of Energy Office of Electricity Delivery and Energy Reliability. NR 41 TC 0 Z9 0 U1 2 U2 2 PU INST ENGINEERING TECHNOLOGY-IET PI HERTFORD PA MICHAEL FARADAY HOUSE SIX HILLS WAY STEVENAGE, HERTFORD SG1 2AY, ENGLAND SN 1751-8687 EI 1751-8695 J9 IET GENER TRANSM DIS JI IET Gener. Transm. Distrib. PD FEB 16 PY 2017 VL 11 IS 3 SI SI BP 804 EP 813 DI 10.1049/iet-gtd.2016.0541 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA EO9YK UT WOS:000397043800024 ER PT J AU Zojer, M Schuster, LN Schulz, F Pfundner, A Horn, M Rattei, T AF Zojer, Markus Schuster, Lisa N. Schulz, Frederik Pfundner, Alexander Horn, Matthias Rattei, Thomas TI Variant profiling of evolving prokaryotic populations SO PEERJ LA English DT Article DE Experimental evolution; Variant calling; Micro bialpopulations; Variant frequencies; SNPs; InDels; Structural variations; Galaxy; Next Generation Sequencing; Chlamydiae ID DNA-SEQUENCING DATA; EXPERIMENTAL EVOLUTION; STRUCTURAL VARIATION; ESCHERICHIA-COLI; PAIRED-END; GENOME; DISCOVERY; FRAMEWORK; BACTERIA; MUTATIONS AB Genomic heterogeneity of bacterial species is observed and studied in experimental evolution experiments and clinical diagnostics, and occurs as micro-diversity of natural habitats. The challenge for genome research is to accurately capture this heterogeneity with the currently used short sequencing reads. Recent advances in NGS technologies improved the speed and coverage and thus allowed for deep sequencing of bacterial populations. This facilitates the quantitative assessment of genomic heterogeneity, including low frequency alleles or haplotypes. However, false positive variant predictions due to sequencing errors and mapping artifacts of short reads need to be prevented. We therefore created VarCap, a workflow for the reliable prediction of different types of variants even at low frequencies. In order to predict SNPs, InDels and structural variations, we evaluated the sensitivity and accuracy of different software tools using synthetic read data. The results suggested that the best sensitivity could be reached by a union of different tools, however at the price of increased false positives. We identified possible reasons for false predictions and used this knowledge to improve the accuracy by post-filtering the predicted variants according to properties such as frequency, coverage, genomic environment/localization and co-localization with other variants. We observed that best precision was achieved by using an intersection of at least two tools per variant. This resulted in the reliable prediction of variants above a minimum relative abundance of 2%. VarCap is designed for being routinely used within experimental evolution experiments or for clinical diagnostics. The detected variants are reported as frequencies within a VCF file and as a graphical overview of the distribution of the different variant/allele/haplotype frequencies. C1 [Zojer, Markus; Pfundner, Alexander; Rattei, Thomas] Univ Vienna, Dept Microbiol & Ecosyst Sci, Div Computat Syst Biol, Vienna, Austria. [Schuster, Lisa N.; Horn, Matthias] Univ Vienna, Dept Microbiol & Ecosyst Sci, Div Microbiol Ecol, Vienna, Austria. [Schulz, Frederik] Lawrence Berkeley Natl Lab, DOE Joint Genome Inst, Walnut Creek, CA USA. RP Rattei, T (reprint author), Univ Vienna, Dept Microbiol & Ecosyst Sci, Div Computat Syst Biol, Vienna, Austria. EM thomas.rattei@univie.ac.at OI Schulz, Frederik/0000-0002-4932-4677 FU European Research Council (ERC StG EVOCHLMY) [281633] FX This work was funded by a grant from the European Research Council (ERC StG EVOCHLMY, grant no. 281633). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 44 TC 0 Z9 0 U1 0 U2 0 PU PEERJ INC PI LONDON PA 341-345 OLD ST, THIRD FLR, LONDON, EC1V 9LL, ENGLAND SN 2167-8359 J9 PEERJ JI PeerJ PD FEB 16 PY 2017 VL 5 AR e2997 DI 10.7717/peerj.2997 PG 24 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO7WB UT WOS:000396899700005 PM 28224054 ER PT J AU King, JP Sjolander, TF Blanchard, JW AF King, Jonathan P. Sjolander, Tobias F. Blanchard, John W. TI Antisymmetric Couplings Enable Direct Observation of Chirality in Nuclear Magnetic Resonance Spectroscopy SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID PARITY VIOLATION; NMR-SPECTROSCOPY; MOLECULES; TENSORS; SOLIDS AB Here we demonstrate that a term in the nuclear spin Hamiltonian, the antisymmetric J-coupling, is fundamentally connected to molecular chirality. We propose and simulate a nuclear magnetic resonance (NMR) experiment to observe this interaction and differentiate between enantiomers without adding any additional chiral agent to the sample. The antisymmetric J-coupling may be observed in the presence of molecular orientation by an external electric field. The opposite parity of the antisymmetric coupling tensor and the molecular electric dipole moment yields a sign change of the observed coupling between enantiomers. We show how this sign change influences the phase of the NMR spectrum and may be used to discriminate between enantiomers. C1 [King, Jonathan P.; Sjolander, Tobias F.; Blanchard, John W.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [King, Jonathan P.; Sjolander, Tobias F.; Blanchard, John W.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Blanchard, John W.] Helmholtz Inst Mainz, D-55099 Mainz, Germany. RP King, JP (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; King, JP (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM jpking@berkeley.edu FU National Science Foundation [CHE-1308381] FX We thank Professors Dmitry Budker, Mikhail Kozlov, Robert Harris, and Alexander Pines for helpful discussion. This work was supported by the National Science Foundation under award CHE-1308381. NR 39 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1948-7185 J9 J PHYS CHEM LETT JI J. Phys. Chem. Lett. PD FEB 16 PY 2017 VL 8 IS 4 BP 710 EP 714 DI 10.1021/acs.jpclett.6b02653 PG 5 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EL2XN UT WOS:000394484100001 PM 28029791 ER PT J AU Adolph, C Akhunzyanov, R Alexeev, MG Alexeev, GD Amoroso, A Andrieux, V Anosov, V Augustyniak, W Austregesilo, A Azevedo, CDR Badelek, B Balestra, F Barth, J Beck, R Bedfer, Y Bernhard, J Bicker, K Bielert, ER Birsa, R Bisplinghoff, J Bodlak, M Boer, M Bordalo, P Bradamante, F Braun, C Bressan, A Buchele, M Burtin, E Chang, WC Chiosso, M Choi, I Chung, SU Cicuttin, A Crespo, ML Curiel, Q Dalla Torre, S Dasgupta, SS Dasgupta, S Denisov, OY Dhara, L Donskov, SV Doshita, N Duic, V Dunnweber, W Dziewiecki, M Efremov, A Eversheim, PD Eyrich, W Faessler, M Ferrero, A Finger, M Finger, M Fischer, H Franco, C von Hohenesche, ND Friedrich, JM Frolov, V Fuchey, E Gautheron, F Gavrichtchouk, OP Gerassimov, S Giordano, F Gnesi, I Gorzellik, M Grabmuller, S Grasso, A Perdekamp, MG Grube, B Grussenmeyer, T Guskov, A Haas, F Hahne, D von Harrach, D Hashimoto, R Heinsius, FH Herrmann, F Hinterberger, F Horikawa, N d'Hose, N Hsieh, CY Huber, S Ishimoto, S Ivanov, A Ivanshin, Y Iwata, T Jahn, R Jary, V Joosten, R Jorg, P Kabuss, E Ketzer, B Khaustov, GV Khokhlov, YA Kisselev, Y Klein, F Klimaszewski, K Koivuniemi, JH Kolosov, VN Kondo, K Konigsmann, K Konorov, I Konstantinov, VF Kotzinian, AM Kouznetsov, O Kramer, M Kremser, P Krinner, F Kroumchtein, ZV Kuchinski, N Kunne, F Kurek, K Kurjata, RP Lednev, AA Lehmann, A Levillain, M Levorato, S Lichtenstadt, J Longo, R Maggiora, A Magnon, A Makins, N Makke, N Mallot, GK Marchand, C Marianski, B Martin, A Marzec, J Matousek, J Matsuda, H Matsuda, T Meshcheryakov, G Meyer, W Michigami, T Mikhailov, YV Miyachi, Y Montuenga, P Nagaytsev, A Nerling, F Neyret, D Nikolaenko, VI Novy, J Nowak, WD Nukazuka, G Nunes, AS Olshevsky, AG Orlov, I Ostrick, M Panzieri, D Parsamyan, B Paul, S Peng, JC Pereira, F Pesek, M Peshekhonov, DV Platchkov, S Pochodzalla, J Polyakov, VA Pretz, J Quaresma, M Quintans, C Ramos, S Regali, C Reicherz, G Riedl, C Rossiyskaya, NS Ryabchikov, DI Rychter, A Samoylenko, VD Sandacz, A Santos, C Sarkar, S Savin, IA Sbrizzai, G Schiavon, P Schluter, T Schmidt, K Schmieden, H Schonning, K Schopferer, S Selyunin, A Shevchenko, OY Silva, L Sinha, L Sirtl, S Slunecka, M Sozzi, F Srnka, A Stolarski, M Sulc, M Suzuki, H Szabelski, A Szameitat, T Sznajder, P Takekawa, S Tessaro, S Tessarotto, F Thibaud, F Tosello, F Tskhay, V Uhl, S Veloso, J Virius, M Weisrock, T Wilfert, M ter Wolbeek, J Zaremba, K Zavertyaev, M Zemlyanichkina, E Ziembicki, M Zink, A AF Adolph, C. Akhunzyanov, R. Alexeev, M. G. Alexeev, G. D. Amoroso, A. Andrieux, V. Anosov, V. Augustyniak, W. Austregesilo, A. Azevedo, C. D. R. Badelek, B. Balestra, F. Barth, J. Beck, R. Bedfer, Y. Bernhard, J. Bicker, K. Bielert, E. R. Birsa, R. Bisplinghoff, J. Bodlak, M. Boer, M. Bordalo, P. Bradamante, F. Braun, C. Bressan, A. Buechele, M. Burtin, E. Chang, W. -C. Chiosso, M. Choi, I. Chung, S. -U. Cicuttin, A. Crespo, M. L. Curiel, Q. Dalla Torre, S. Dasgupta, S. S. Dasgupta, S. Denisov, O. Yu. Dhara, L. Donskov, S. V. Doshita, N. Duic, V. Duennweber, W. Dziewiecki, M. Efremov, A. Eversheim, P. D. Eyrich, W. Faessler, M. Ferrero, A. Finger, M. Finger, M., Jr. Fischer, H. Franco, C. von Hohenesche, N. du Fresne Friedrich, J. M. Frolov, V. Fuchey, E. Gautheron, F. Gavrichtchouk, O. P. Gerassimov, S. Giordano, F. Gnesi, I. Gorzellik, M. Grabmueller, S. Grasso, A. Perdekamp, M. Grosse Grube, B. Grussenmeyer, T. Guskov, A. Haas, F. Hahne, D. von Harrach, D. Hashimoto, R. Heinsius, F. H. Herrmann, F. Hinterberger, F. Horikawa, N. d'Hose, N. Hsieh, C. -Y. Huber, S. Ishimoto, S. Ivanov, A. Ivanshin, Yu. Iwata, T. Jahn, R. Jary, V. Joosten, R. Joerg, P. Kabuss, E. Ketzer, B. Khaustov, G. V. Khokhlov, Yu. A. Kisselev, Yu. Klein, F. Klimaszewski, K. Koivuniemi, J. H. Kolosov, V. N. Kondo, K. Koenigsmann, K. Konorov, I. Konstantinov, V. F. Kotzinian, A. M. Kouznetsov, O. Kraemer, M. Kremser, P. Krinner, F. Kroumchtein, Z. V. Kuchinski, N. Kunne, F. Kurek, K. Kurjata, R. P. Lednev, A. A. Lehmann, A. Levillain, M. Levorato, S. Lichtenstadt, J. Longo, R. Maggiora, A. Magnon, A. Makins, N. Makke, N. Mallot, G. K. Marchand, C. Marianski, B. Martin, A. Marzec, J. Matousek, J. Matsuda, H. Matsuda, T. Meshcheryakov, G. Meyer, W. Michigami, T. Mikhailov, Yu. V. Miyachi, Y. Montuenga, P. Nagaytsev, A. Nerling, F. Neyret, D. Nikolaenko, V. I. Novy, J. Nowak, W. -D. Nukazuka, G. Nunes, A. S. Olshevsky, A. G. Orlov, I. Ostrick, M. Panzieri, D. Parsamyan, B. Paul, S. Peng, J. -C. Pereira, F. Pesek, M. Peshekhonov, D. V. Platchkov, S. Pochodzalla, J. Polyakov, V. A. Pretz, J. Quaresma, M. Quintans, C. Ramos, S. Regali, C. Reicherz, G. Riedl, C. Rossiyskaya, N. S. Ryabchikov, D. I. Rychter, A. Samoylenko, V. D. Sandacz, A. Santos, C. Sarkar, S. Savin, I. A. Sbrizzai, G. Schiavon, P. Schlueter, T. Schmidt, K. Schmieden, H. Schoenning, K. Schopferer, S. Selyunin, A. Shevchenko, O. Yu. Silva, L. Sinha, L. Sirtl, S. Slunecka, M. Sozzi, F. Srnka, A. Stolarski, M. Sulc, M. Suzuki, H. Szabelski, A. Szameitat, T. Sznajder, P. Takekawa, S. Tessaro, S. Tessarotto, F. Thibaud, F. Tosello, F. Tskhay, V. Uhl, S. Veloso, J. Virius, M. Weisrock, T. Wilfert, M. ter Wolbeek, J. Zaremba, K. Zavertyaev, M. Zemlyanichkina, E. Ziembicki, M. Zink, A. CA COMPASS Collaboration TI Resonance production and pi pi S-wave in pi(-) + p -> pi(-) pi(-) pi(+) + p(recoil) at 190 GeV/c SO PHYSICAL REVIEW D LA English DT Article ID HYBRID MESONS; DECK-MODEL; SPIN; FORMALISM; STATE; SETUP; GEV/C; QCD; A2 AB The COMPASS collaboration has collected the currently largest data set on diffractively produced pi(-) pi(-) pi(+) final states using a negative pion beam of 190 GeV/c momentum impinging on a stationary proton target. This data set allows for a systematic partial-wave analysis in 100 bins of three-pion mass, 0.5 < m(3 pi) < 2.5 GeV/c(2), and in 11 bins of the reduced four-momentum transfer squared, 0.1 < t' < 1.0 (GeV/c)(2). This two-dimensional analysis offers sensitivity to genuine one-step resonance production, i.e. the production of a state followed by its decay, as well as to more complex dynamical effects in nonresonant 3 pi production. In this paper, we present detailed studies on selected 3p partial waves with J(PC) = 0(-+) ,1(++) ,2(-+) ,2(++) ,and 4(++). In these waves, we observe the well-known groundstate mesons as well as a new narrow axial-vector meson a(1)(1420) decaying into f(0) (980)pi. In addition, we present the results of a novel method to extract the amplitude of the pi(-)pi(+) subsystem with I(G)J(PC) = 0(+)0(++) in various partial waves from the pi(-)pi(-)pi(+) data. Evidence is found for correlation of the f (0)(980) and f(0)(1500) appearing as intermediate pi(-)pi(+) isobars in the decay of the known pi(1800) and pi(2)(1880). C1 [Panzieri, D.] Univ Piemonte Orientale, I-15100 Alessandria, Italy. [Azevedo, C. D. R.; Pereira, F.; Veloso, J.] Univ Aveiro, Dept Phys, P-3810193 Aveiro, Portugal. [Gautheron, F.; Koivuniemi, J. H.; Meyer, W.; Reicherz, G.] Univ Bochum, Inst Expt Phys, D-44780 Bochum, Germany. [Beck, R.; Bisplinghoff, J.; Eversheim, P. D.; Hinterberger, F.; Jahn, R.; Joosten, R.] Univ Bonn, Helmholtz Inst Strahlen & Kernphys, D-53115 Bonn, Germany. [Barth, J.; Hahne, D.; Klein, F.; Pretz, J.; Schmieden, H.] Univ Bonn, Inst Phys, D-53115 Bonn, Germany. [Srnka, A.] AS CR, Inst Sci Instruments, Brno 61264, Czech Republic. [Dasgupta, S. S.; Dhara, L.; Sarkar, S.; Sinha, L.] Matrivani Inst Expt Res & Educ, Kolkata 700030, W Bengal, India. [Akhunzyanov, R.; Alexeev, G. D.; Anosov, V.; Efremov, A.; Frolov, V.; Gavrichtchouk, O. P.; Guskov, A.; Ivanov, A.; Ivanshin, Yu.; Kisselev, Yu.; Kouznetsov, O.; Kroumchtein, Z. V.; Kuchinski, N.; Meshcheryakov, G.; Nagaytsev, A.; Olshevsky, A. G.; Orlov, I.; Peshekhonov, D. V.; Rossiyskaya, N. S.; Savin, I. A.; Selyunin, A.; Shevchenko, O. Yu.; Slunecka, M.; Zemlyanichkina, E.] Joint Inst Nucl Res, Dubna 141980, Russia. [Adolph, C.; Braun, C.; Eyrich, W.; Lehmann, A.; Zink, A.] Univ Erlangen Nurnberg, Inst Phys, D-91054 Erlangen, Germany. [Buechele, M.; Fischer, H.; Gorzellik, M.; Grussenmeyer, T.; Heinsius, F. H.; Herrmann, F.; Joerg, P.; Koenigsmann, K.; Kremser, P.; Nowak, W. -D.; Regali, C.; Schmidt, K.; Schopferer, S.; Sirtl, S.; Szameitat, T.; ter Wolbeek, J.] Univ Freiburg, Inst Phys, D-79104 Freiburg, Germany. [Bedfer, Y.; Bernhard, J.; Bicker, K.; Bielert, E. R.; Frolov, V.; Mallot, G. K.; Novy, J.; Schoenning, K.] CERN, CH-1211 Geneva 23, Switzerland. [Sulc, M.] Tech Univ Liberec, Liberec 46117, Czech Republic. [Bordalo, P.; Franco, C.; Nunes, A. S.; Quaresma, M.; Quintans, C.; Ramos, S.; Silva, L.; Stolarski, M.] LIP, P-1000149 Lisbon, Portugal. [Bernhard, J.; von Hohenesche, N. du Fresne; von Harrach, D.; Kabuss, E.; Nerling, F.; Ostrick, M.; Pochodzalla, J.; Weisrock, T.; Wilfert, M.] Johannes Gutenberg Univ Mainz, Inst Kernphys, D-55099 Mainz, Germany. [Matsuda, T.] Miyazaki Univ, Miyazaki 8892192, Japan. [Gerassimov, S.; Konorov, I.; Tskhay, V.; Zavertyaev, M.] Lebedev Phys Inst, Moscow 119991, Russia. [Austregesilo, A.; Bicker, K.; Chung, S. -U.; Friedrich, J. M.; Gerassimov, S.; Grabmueller, S.; Grube, B.; Haas, F.; Huber, S.; Ketzer, B.; Konorov, I.; Kraemer, M.; Krinner, F.; Paul, S.; Uhl, S.] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany. [Horikawa, N.] Nagoya Univ, Nagoya, Aichi 464, Japan. [Bodlak, M.; Finger, M.; Finger, M., Jr.; Matousek, J.; Pesek, M.] Charles Univ Prague, Fac Math & Phys, CR-18000 Prague, Czech Republic. [Jary, V.; Novy, J.; Virius, M.] Czech Tech Univ, Prague 16636, Czech Republic. [Donskov, S. V.; Khaustov, G. V.; Khokhlov, Yu. A.; Kolosov, V. N.; Konstantinov, V. F.; Lednev, A. A.; Mikhailov, Yu. V.; Nikolaenko, V. I.; Polyakov, V. A.; Ryabchikov, D. I.; Samoylenko, V. D.] Kurchatov Inst, State Sci Ctr, Inst High Energy Phys, Natl Res Ctr, Protvino 142281, Russia. [Andrieux, V.; Bedfer, Y.; Boer, M.; Burtin, E.; Curiel, Q.; Ferrero, A.; Fuchey, E.; d'Hose, N.; Kunne, F.; Levillain, M.; Magnon, A.; Marchand, C.; Neyret, D.; Platchkov, S.; Thibaud, F.] CEA IRFU SPhN Saclay, F-91191 Gif Sur Yvette, France. [Chang, W. -C.; Hsieh, C. -Y.] Acad Sinica, Inst Phys, Taipei 11529, Taiwan. [Lichtenstadt, J.] Tel Aviv Univ, Sch Phys & Astron, IL-69978 Tel Aviv, Israel. [Bradamante, F.; Bressan, A.; Dasgupta, S.; Duic, V.; Makke, N.; Martin, A.; Sbrizzai, G.; Schiavon, P.] Univ Trieste, Dept Phys, I-34127 Trieste, Italy. [Birsa, R.; Bradamante, F.; Bressan, A.; Cicuttin, A.; Crespo, M. L.; Dalla Torre, S.; Dasgupta, S.; Levorato, S.; Makke, N.; Martin, A.; Santos, C.; Sbrizzai, G.; Schiavon, P.; Sozzi, F.; Tessaro, S.; Tessarotto, F.] Ist Nazl Fis Nucl, Trieste Sect, I-34127 Trieste, Italy. [Cicuttin, A.; Crespo, M. L.] Abdus Salam Int Ctr Theoret Phys, I-34151 Trieste, Italy. [Alexeev, M. G.; Amoroso, A.; Balestra, F.; Chiosso, M.; Gnesi, I.; Grasso, A.; Kotzinian, A. M.; Longo, R.; Parsamyan, B.; Takekawa, S.] Univ Turin, Dept Phys, I-10125 Turin, Italy. [Amoroso, A.; Balestra, F.; Chiosso, M.; Denisov, O. Yu.; Gnesi, I.; Grasso, A.; Kotzinian, A. M.; Longo, R.; Maggiora, A.; Panzieri, D.; Parsamyan, B.; Takekawa, S.; Tosello, F.] Ist Nazl Fis Nucl, Torino Sect, I-10125 Turin, Italy. [Choi, I.; Giordano, F.; Perdekamp, M. Grosse; Makins, N.; Montuenga, P.; Peng, J. -C.; Riedl, C.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Augustyniak, W.; Klimaszewski, K.; Kurek, K.; Marianski, B.; Sandacz, A.; Szabelski, A.; Sznajder, P.] Natl Ctr Nucl Res, PL-00681 Warsaw, Poland. [Badelek, B.] Univ Warsaw, Fac Phys, PL-02093 Warsaw, Poland. [Dziewiecki, M.; Kurjata, R. P.; Marzec, J.; Rychter, A.; Zaremba, K.; Ziembicki, M.] Warsaw Univ Technol, Inst Radioelect, PL-00665 Warsaw, Poland. [Doshita, N.; Hashimoto, R.; Ishimoto, S.; Iwata, T.; Kondo, K.; Matsuda, H.; Michigami, T.; Miyachi, Y.; Nukazuka, G.; Suzuki, H.] Yamagata Univ, Yamagata 9928510, Japan. [Bordalo, P.; Ramos, S.] Univ Lisbon, Inst Super Tecn, Lisbon, Portugal. [Chung, S. -U.] Pusan Natl Univ, Dept Phys, Busan 609735, South Korea. [Chung, S. -U.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Horikawa, N.] Chubu Univ, Kasugai, Aichi 4878501, Japan. [Ishimoto, S.] KEK, 1-1 Oho, Oho, Ibaraki 3050801, Japan. [Khokhlov, Yu. A.] Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia. [Pretz, J.] Rhein Westfal TH Aachen, Inst Phys 3, D-52056 Aachen, Germany. [Schoenning, K.] Uppsala Univ, Box 516, SE-75120 Uppsala, Sweden. RP Mallot, GK (reprint author), CERN, CH-1211 Geneva 23, Switzerland.; Grube, B (reprint author), Tech Univ Munich, Dept Phys, D-85748 Garching, Germany.; Denisov, OY (reprint author), Ist Nazl Fis Nucl, Torino Sect, I-10125 Turin, Italy. EM oleg.denisov@cern.ch; bgrube@tum.de; gerhard.mallot@cern.ch RI Srnka, A/E-2441-2012 FU Technische Universitat Munchen IAS at the TU Munchen; CERN management; Ministry of Education, Youth, and Sports, Czech Republic; "HadronPhysics2" Integrating Activity in FP7 (European Union); Commissariat a l'Energie Atomique et aux Energies Alternatives, Physique des 2 Infinis (Consortium d'Interet Scientifique en Ile de France), France; Agence Nationale de la Recherche, France; Bundesministerium fur Bildung und Forschung, Germany; Deutsche Forschungsgemeinschaft, Germany; cluster of excellence "Origin and Structure of the Universe"; Switzerland-Russian Foundation for Basic Research, Russia and Presidential Grant [NSh-999.2014.2] FX We have received many suggestions and input during a series of PWA workshops: a joint COMPASS-JLab-GSI Workshop on Physics and Methods in Meson Spectroscopy (Garching/2008), Workshops on Spectroscopy at COMPASS held 2009 and 2011 in Garching, and in the context of the ATHOS workshop series (Camogli/2012, Kloster Seeon/2013, and Ashburn/2015). We are especially indebted to V. Mathieu, W. Ochs, J. Pelaez, M. Pennington, and A. Szczepaniak for their help and suggestions. S. U. Chung would like to thank the Technische Universitat Munchen IAS at the TU Munchen and together with D. Ryabchikov the Excellence Cluster "Universe" for supporting many visits to Munich during the last years. We gratefully acknowledge the support of the CERN management and staff as well as the skills and efforts of the technicians of the collaborating institutions. This work is supported by Ministry of Education, Youth, and Sports, Czech Republic; "HadronPhysics2" Integrating Activity in FP7 (European Union); Commissariat a l'Energie Atomique et aux Energies Alternatives, Physique des 2 Infinis (Consortium d'Interet Scientifique en Ile de France), France and Agence Nationale de la Recherche, France; Bundesministerium fur Bildung und Forschung, Germany, Deutsche Forschungsgemeinschaft, Germany, cluster of excellence "Origin and Structure of the Universe", the computing facilities of the Computational Center for Particle and Astrophysics (C2PAP), Technische Universitat Munchen, Institute for Advanced Study, Germany, and Humboldt foundation (Germany); Steel Authority of India Limited (Community Social Responsibility), India and B. Sen fund (India); The Israel Academy of Sciences and Humanities, Israel; Instituto Nazionale di Fisica Nucleare, Italy; Ministry of Education, Culture, Sports, Science and Technology, Japan, Japan Society for the Promotion of Science, Japan, Daiko, and Yamada Foundations (Japan); Narodowe Centrum Nauki, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; European Organization for Nuclear Research, Geneva, Switzerland-Russian Foundation for Basic Research, Russia and Presidential Grant NSh-999.2014.2 (Russia). NR 65 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 16 PY 2017 VL 95 IS 3 AR 032004 DI 10.1103/PhysRevD.95.032004 PG 59 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EK7FZ UT WOS:000394092900001 ER PT J AU Zhou, S Collier, S Jaffe, DA Briggs, NL Hee, J Sedlacek, AJ Kleinman, L Onasch, TB Zhang, Q AF Zhou, Shan Collier, Sonya Jaffe, Daniel A. Briggs, Nicole L. Hee, Jonathan Sedlacek, Arthur J., III Kleinman, Lawrence Onasch, Timothy B. Zhang, Qi TI Regional influence of wildfires on aerosol chemistry in the western US and insights into atmospheric aging of biomass burning organic aerosol SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID POSITIVE MATRIX FACTORIZATION; MASS-SPECTROMETER DATA; HIGH-RESOLUTION; PARTICULATE MATTER; EMISSION SOURCES; EVOLUTION; CALIFORNIA; OXIDATION; SECONDARY; FIELD AB Biomass burning (BB) is one of the most important contributors to atmospheric aerosols on a global scale, and wildfires are a large source of emissions that impact regional air quality and global climate. As part of the Biomass Burning Observation Project (BBOP) field campaign in summer 2013, we deployed a high-resolution time-of-flight aerosol mass spectrometer (HR-AMS) coupled with a thermodenuder at the Mt. Bachelor Observatory (MBO, similar to 2.8 km above sea level) to characterize the impact of wildfire emissions on aerosol loading and properties in the Pacific Northwest region of the United States. MBO represents a remote background site in the western US, and it is frequently influenced by transported wildfire plumes during summer. Very clean conditions were observed at this site during periods without BB influence where the 5 min average (+/- 1 sigma) concentration of non-refractory submicron aerosols (NR-PM1) was 3.7 +/- 4.2 mu g m(-3). Aerosol concentration increased substantially (reaching up to 210 mu g m(-3) of NR-PM1) for periods impacted by transported BB plumes, and aerosol composition was overwhelmingly organic. Based on positive matrix factorization (PMF) of the HR-AMS data, three types of BB organic aerosol (BBOA) were identified, including a fresh, semivolatile BBOA-1 (O / C = 0.35; 20% of OA mass) that correlated well with ammonium nitrate; an intermediately oxidized BBOA-2 (O / C = 0.60; 17% of OA mass); and a highly oxidized BBOA-3 (O / C = 1.06; 31% of OA mass) that showed very low volatility with only similar to 40% mass loss at 200 degrees C. The remaining 32% of the OA mass was attributed to a boundary layer (BL) oxygenated OA (BL-OOA; O / C = 0.69) representing OA influenced by BL dynamics and a low-volatility oxygenated OA (LV-OOA; O / C = 1.09) representing regional aerosols in the free troposphere. The mass spectrum of BBOA-3 resembled that of LV-OOA and had negligible contributions from the HR-AMS BB tracer ions -C2H4O2+ (m/z = 60.021) and C3H5O2+ (m/z = 73.029); nevertheless, it was unambiguously related to wildfire emissions. This finding highlights the possibility that the influence of BB emission could be underestimated in regional air masses where highly oxidized BBOA (e.g., BBOA-3) might be a significant aerosol component but where primary BBOA tracers, such as levoglucosan, are depleted. We also examined OA chemical evolution for persistent BB plume events originating from a single fire source and found that longer solar radiation led to higher mass fraction of the chemically aged BBOA-2 and BBOA-3 and more oxidized aerosol. However, an analysis of the enhancement ratios of OA relative to CO (Delta OA / Delta CO) showed little difference between BB plumes transported primarily at night versus during the day, despite evidence of substantial chemical transformation in OA induced by photooxidation. These results indicate negligible net OA production in photochemically aged wildfire plumes observed in this study, for which a possible reason is that SOA formation was almost entirely balanced by BBOA volatilization. Nevertheless, the formation and chemical transformation of BBOA during atmospheric transport can significantly influence downwind sites with important implications for health and climate. C1 [Zhou, Shan; Collier, Sonya; Zhang, Qi] Univ Calif Davis, Dept Environm Toxicol, Davis, CA 95616 USA. [Jaffe, Daniel A.; Briggs, Nicole L.; Hee, Jonathan] Univ Washington Bothell, Sch Sci Technol Engn & Math, Bothell, WA 98011 USA. [Jaffe, Daniel A.; Briggs, Nicole L.; Hee, Jonathan] Univ Washington, Dept Atmospher Sci, Seattle, WA 98195 USA. [Briggs, Nicole L.] Gradient, Seattle, WA 98101 USA. [Sedlacek, Arthur J., III; Kleinman, Lawrence] Brookhaven Natl Lab, Environm & Climate Sci Dept, Upton, NY 11973 USA. [Onasch, Timothy B.] Aerodyne Res Inc, Billerica, MA 01821 USA. RP Zhang, Q (reprint author), Univ Calif Davis, Dept Environm Toxicol, Davis, CA 95616 USA. EM dkwzhang@ucdavis.edu OI Zhang, QI/0000-0002-5203-8778 FU US Department of Energy (DOE) Office of Science, Office of Biological and Environmental Research Atmospheric System Research (ASR) program [DE-SC0014620, DE-SC0007178]; Chinese Scholarship Council (CSC); Donald G. Crosby Fellowship at UC Davis; NASA HQ; NSF [1447832] FX This work was funded by the US Department of Energy (DOE) Office of Science, Office of Biological and Environmental Research Atmospheric System Research (ASR) program DE-SC0014620 and DE-SC0007178. Shan Zhou was partially funded by a PhD grant from the Chinese Scholarship Council (CSC) and the Donald G. Crosby Fellowship at UC Davis. We acknowledge the use of MODIS fire hotspot data and imagery from the Land, Atmosphere Near real-time Capability for EOS (LANCE) Fire Information for Resource Management System (FIRMS), downloadable from https://firms.modaps.eosdis.nasa.gov and operated by the NASA Goddard Space Flight Center (GSFC) Earth Science Data and Information System (ESDIS) with funding provided by NASA HQ. Special acknowledgement goes to Mt. Bachelor summit ski lift technicians; Advanced Northwest Welding, LLC; and our lab members - Caroline Parworth, Xinlei Ge, and Jianzhong Xu - whose help was invaluable in setting up logistics for site sampling. MBO is supported by a grant to the University of Washington from NSF (NSF# 1447832). NR 73 TC 0 Z9 0 U1 7 U2 7 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PD FEB 16 PY 2017 VL 17 IS 3 BP 2477 EP 2493 DI 10.5194/acp-17-2477-2017 PG 17 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EM2FH UT WOS:000395131300002 ER PT J AU Timmermans, B Stone, D Wehner, M Krishnan, H AF Timmermans, Ben Stone, Daithi Wehner, Michael Krishnan, Harinarayan TI Impact of tropical cyclones onmodeled extreme wind-wave climate SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article ID COMMUNITY ATMOSPHERE MODEL; RESOLUTION; PROJECTIONS; SIMULATION; CMIP5; ENSEMBLE; PACIFIC; HEIGHTS AB The effect of forcing wind resolution on the extremes of global wind-wave climate are investigated in numerical simulations. Forcing winds from the Community Atmosphere Model at horizontal resolutions of similar to 1.0 degrees and similar to 0.25 degrees are used to drive Wavewatch III. Differences in extreme wave height are found to manifest most strongly in tropical cyclone (TC) regions, emphasizing the need for high-resolution forcing in those areas. Comparison with observations typically show improvement in performance with increased forcing resolution, with a strong influence in the tail of the distribution, although simulated extremes can exceed observations. A simulation for the end of the 21st century under a RCP 8.5 type emission scenario suggests further increases in extreme wave height in TC regions. C1 [Timmermans, Ben; Stone, Daithi; Wehner, Michael; Krishnan, Harinarayan] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Timmermans, B (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM bwtimmermans@lbl.gov OI Timmermans, Ben/0000-0003-2220-8489 FU Regional and Global Climate Modeling Program of the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; U.S. Department of Energy [DE-AC02-05CH11231] FX This material is based upon work supported by the Regional and Global Climate Modeling Program of the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, under contract DE-AC02-05CH11231. Calculations were performed at the National Energy Research Supercomputing Center (NERSC) at the Lawrence Berkeley National Laboratory where the data from these simulations are archived and available from the authors. All observational wave data were obtained from the National Oceanographic and Atmospheric Administration at http://www.ndbc.noaa.gov/. Data generated to support this work are available on request to the corresponding author (bwtimmermans@lbl.gov).; This manuscript has been authored by an author at Lawrence Berkeley National Laboratory, under Contract No. DE-AC02-05CH11231 with the U.S. Department of Energy. The U.S. Government retains, and the publisher, by accepting the article for publication, acknowledges, that the U.S. Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes. NR 33 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD FEB 16 PY 2017 VL 44 IS 3 BP 1393 EP 1401 DI 10.1002/2016GL071681 PG 9 WC Geosciences, Multidisciplinary SC Geology GA EN6LH UT WOS:000396115000025 ER PT J AU Williams, IN Pierrehumbert, RT AF Williams, Ian N. Pierrehumbert, Raymond T. TI Observational evidence against strongly stabilizing tropical cloud feedbacks SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article ID SEA-SURFACE TEMPERATURE; CLIMATE SENSITIVITY; WATER-VAPOR; MODEL; MODIS; EARTH; IRIS; CIRCULATION; THERMOSTAT; MECHANISMS AB We present a method to attribute cloud radiative feedbacks to convective processes, using subcloud layer buoyancy as a diagnostic of stable and deep convective regimes. Applying this approach to tropical remote sensing measurements over years 2000-2016 shows that an inferred negative short-term cloud feedback from deep convection was nearly offset by a positive cloud feedback from stable regimes. The net cloud feedback was within statistical uncertainty of the National Center for Atmospheric Research Community Atmosphere Model (CAM5) with historical forcings, with discrepancies in the partitioning of the cloud feedback into convective regimes. Compensation between high-cloud responses to tropics-wide warming in stable and unstable regimes resulted in smaller net changes in high-cloud fraction with warming. In addition, deep convection and associated high clouds set in at warmer temperatures in response to warming, as a consequence of nearly invariant subcloud buoyancy. This invariance further constrained the magnitude of cloud radiative feedbacks and is consistent with climate model projections. C1 [Williams, Ian N.] Lawrence Berkeley Natl Lab, Climate & Ecosyst Sci Div, Berkeley, CA 94720 USA. [Pierrehumbert, Raymond T.] Univ Oxford, Dept Phys, Oxford, England. RP Williams, IN (reprint author), Lawrence Berkeley Natl Lab, Climate & Ecosyst Sci Div, Berkeley, CA 94720 USA. EM inwilliams@lbl.gov OI Williams, Ian/0000-0003-0355-1310 FU U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX The CERES EBAF-TOA Ed2.8 data set was obtained from the NASA Langley Research Center Atmospheric Science Data Center, at http://ceres.larc.nasa.gov. The ECMWF interim reanalysis data were obtained from ECMWF public data sets web interface at http://www.ecmwf.int/en/research/climate-reanalysis/era-interim.CAM5-AMI P data were obtained from https://www.earthsystemgrid.org/dataset/ucar.cgd.ccsm4.cam5.1.amip.1d.00 2.html. Nauru radiosonde data were obtained from https://doi.org/10.5439/1095390.MODIS data were obtained from CFMIP observations for model evaluation (http://climserv.ipsl.polytechnique.fr/cfmip-obs/) at ftp://laadsweb.nascom.nasa.gov/NetCDF/L3_Monthly/V02/. We thank Mark Zelinka and an anonymous reviewer for helpful comments and suggestions. This material is based upon work supported in part by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, under contract DE-AC02-05CH11231. NR 47 TC 0 Z9 0 U1 1 U2 1 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD FEB 16 PY 2017 VL 44 IS 3 BP 1503 EP 1510 DI 10.1002/2016GL072202 PG 8 WC Geosciences, Multidisciplinary SC Geology GA EN6LH UT WOS:000396115000037 ER PT J AU Xiang, BQ Zhao, M Held, IM Golaz, JC AF Xiang, Baoqiang Zhao, Ming Held, Isaac M. Golaz, Jean-Christophe TI Predicting the severity of spurious "double ITCZ" problem in CMIP5 coupled models from AMIP simulations SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article ID GENERAL-CIRCULATION MODELS; TROPICAL PACIFIC; SEASONAL CYCLE; CLIMATE MODELS; OCEAN; PRECIPITATION; CLOUDS; SYSTEM; BIASES; GCM AB The severity of the double Intertropical Convergence Zone (DI) problem in climate models can be measured by a tropical precipitation asymmetry index (PAI), indicating whether tropical precipitation favors the Northern Hemisphere or the Southern Hemisphere. Examination of 19 Coupled Model Intercomparison Project phase 5 models reveals that the PAI is tightly linked to the tropical sea surface temperature (SST) bias. As one of the factors determining the SST bias, the asymmetry of tropical net surface heat flux in Atmospheric Model Intercomparison Project (AMIP) simulations is identified as a skillful predictor of the PAI change from an AMIP to a coupled simulation, with an intermodel correlation of 0.90. Using tropical top-of-atmosphere (TOA) fluxes, the correlations are lower but still strong. However, the extratropical asymmetries of surface and TOA fluxes in AMIP simulations cannot serve as useful predictors of the PAI change. This study suggests that the largest source of the DI bias is from the tropics and from atmospheric models. C1 [Xiang, Baoqiang; Zhao, Ming; Held, Isaac M.] NOAA, Geophys Fluid Dynam Lab, Princeton, NJ 08540 USA. [Xiang, Baoqiang] Univ Corp Atmospher Res, Boulder, CO 80307 USA. [Golaz, Jean-Christophe] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Xiang, BQ (reprint author), NOAA, Geophys Fluid Dynam Lab, Princeton, NJ 08540 USA.; Xiang, BQ (reprint author), Univ Corp Atmospher Res, Boulder, CO 80307 USA. EM baoqiang.xiang@noaa.gov FU NOAA's Climate Program Office Climate Variability and Predictability Program [GC14-252]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors thank the comments from Max Popp and Linjiong Zhou. The work is supported by NOAA's Climate Program Office Climate Variability and Predictability Program (GC14-252). Work at LLNL was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. The authors acknowledge the World Climate Research Programme's Working Group on Coupled Modelling, which is responsible for CMIP. NR 25 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD FEB 16 PY 2017 VL 44 IS 3 BP 1520 EP 1527 DI 10.1002/2016GL071992 PG 8 WC Geosciences, Multidisciplinary SC Geology GA EN6LH UT WOS:000396115000039 ER PT J AU Slade, JH Shiraiwa, M Arangio, A Su, H Poschl, U Wang, J Knopf, DA AF Slade, Jonathan H. Shiraiwa, Manabu Arangio, Andrea Su, Hang Poeschl, Ulrich Wang, Jian Knopf, Daniel A. TI Cloud droplet activation through oxidation of organic aerosol influenced by temperature and particle phase state SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article ID CONDENSATION NUCLEUS ACTIVITY; HUMIC-LIKE SUBSTANCES; HETEROGENEOUS OXIDATION; HYGROSCOPICITY PARAMETER; OH OXIDATION; KINETICS; NUMBER; MODEL; WATER; SIZE AB Chemical aging of organic aerosol (OA) through multiphase oxidation reactions can alter their cloud condensation nuclei (CCN) activity and hygroscopicity. However, the oxidation kinetics and OA reactivity depend strongly on the particle phase state, potentially influencing the hydrophobic-to-hydrophilic conversion rate of carbonaceous aerosol. Here, amorphous Suwannee River fulvic acid (SRFA) aerosol particles, a surrogate humic-like substance (HULIS) that contributes substantially to global OA mass, are oxidized by OH radicals at different temperatures and phase states. When oxidized at low temperature in a glassy solid state, the hygroscopicity of SRFA particles increased by almost a factor of two, whereas oxidation of liquid-like SRFA particles at higher temperatures did not affect CCN activity. Low-temperature oxidation appears to promote the formation of highly-oxygenated particle-bound fragmentation products with lower molar mass and greater CCN activity, underscoring the importance of chemical aging in the free troposphere and its influence on the CCN activity of OA. C1 [Slade, Jonathan H.; Knopf, Daniel A.] SUNY Stony Brook, Inst Terr & Planetary Atmospheres, Sch Marine & Atmospher Sci, Stony Brook, NY 11794 USA. [Slade, Jonathan H.] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA. [Shiraiwa, Manabu; Arangio, Andrea; Su, Hang; Poeschl, Ulrich] Max Planck Inst Chem, Multiphase Chem Dept, Mainz, Germany. [Shiraiwa, Manabu] Univ Calif Irvine, Dept Chem, Irvine, CA 92717 USA. [Su, Hang] Jinan Univ, Inst Environm & Climate Res, Guangzhou, Guangdong, Peoples R China. [Wang, Jian] Brookhaven Natl Lab, Environm & Climate Sci Dept, Upton, NY 11973 USA. RP Knopf, DA (reprint author), SUNY Stony Brook, Inst Terr & Planetary Atmospheres, Sch Marine & Atmospher Sci, Stony Brook, NY 11794 USA. EM Daniel.Knopf@Stonybrook.edu RI Shiraiwa, Manabu/A-6246-2010; Poschl, Ulrich/A-6263-2010; Su, Hang/A-6226-2010 OI Shiraiwa, Manabu/0000-0003-2532-5373; Poschl, Ulrich/0000-0003-1412-3557; Su, Hang/0000-0003-4889-1669 FU National Science Foundation [AGS-0846255, AGS-1446286]; US Department of Energy's Atmospheric System Research Program (Office of Science, OBER) [DE-AC02098CH10886]; Max Planck Society; EU [603445] FX J. H. Slade and D. A. Knopf acknowledge support from the National Science Foundation grants AGS-0846255 and AGS-1446286. J. Wang acknowledges support from the US Department of Energy's Atmospheric System Research Program (Office of Science, OBER) under contract DE-AC02098CH10886. M. Shiraiwa and A. Arangio acknowledge support from the Max Planck Society. H. Su acknowledges support from the EU project BACCHUS (project number 603445). The experimental data presented in this study can be accessed in the Supplementary Information Tables S1-S3. NR 41 TC 0 Z9 0 U1 2 U2 2 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD FEB 16 PY 2017 VL 44 IS 3 BP 1583 EP 1591 DI 10.1002/2016GL072424 PG 9 WC Geosciences, Multidisciplinary SC Geology GA EN6LH UT WOS:000396115000046 ER PT J AU Bernando, C Tanyag, RMP Jones, C Bacellar, C Bucher, M Ferguson, KR Rupp, D Ziemkiewicz, MP Gomez, LF Chatterley, AS Gorkhover, T Muller, M Bozek, J Carron, S Kwok, J Butler, SL Moller, T Bostedt, C Gessner, O Vilesov, AF AF Bernando, Charles Tanyag, Rico Mayro P. Jones, Curtis Bacellar, Camila Bucher, Maximilian Ferguson, Ken R. Rupp, Daniela Ziemkiewicz, Michael P. Gomez, Luis F. Chatterley, Adam S. Gorkhover, Tais Muller, Maria Bozek, John Carron, Sebastian Kwok, Justin Butler, Samuel L. Moller, Thomas Bostedt, Christoph Gessner, Oliver Vilesov, Andrey F. TI Shapes of rotating superfluid helium nanodroplets SO PHYSICAL REVIEW B LA English DT Article ID LIQUID-HELIUM; DROPS; CONFIGURATIONS; SPECTROSCOPY; EQUILIBRIUM; STABILITY; TEKTITES; CLUSTER; HE-4 AB Rotating superfluid He droplets of approximately 1 mu m in diameter were obtained in a free nozzle beam expansion of liquid He in vacuum and were studied by single-shot coherent diffractive imaging using an x-ray free electron laser. The formation of strongly deformed droplets is evidenced by large anisotropies and intensity anomalies (streaks) in the obtained diffraction images. The analysis of the images shows that in addition to previously described axially symmetric oblate shapes, some droplets exhibit prolate shapes. Forward modeling of the diffraction images indicates that the shapes of rotating superfluid droplets are very similar to their classical counterparts, giving direct access to the droplet angular momenta and angular velocities. The analyses of the radial intensity distribution and appearance statistics of the anisotropic images confirm the existence of oblate metastable superfluid droplets with large angular momenta beyond the classical bifurcation threshold. C1 [Bernando, Charles; Vilesov, Andrey F.] Univ Southern Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA. [Tanyag, Rico Mayro P.; Jones, Curtis; Gomez, Luis F.; Vilesov, Andrey F.] Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA. [Bacellar, Camila; Ziemkiewicz, Michael P.; Chatterley, Adam S.; Gessner, Oliver] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Bacellar, Camila; Ziemkiewicz, Michael P.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Bucher, Maximilian; Ferguson, Ken R.; Gorkhover, Tais; Bozek, John; Carron, Sebastian; Bostedt, Christoph] SLAC Natl Accelerator Lab, LCLS, Linac Coherent Light Source, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Ferguson, Ken R.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Rupp, Daniela; Gorkhover, Tais; Muller, Maria; Moller, Thomas] Tech Univ Berlin, Inst Opt & Atom Phys, Hardenbergstr 36, D-10623 Berlin, Germany. [Kwok, Justin] USC, Mork Family Dept Chem Engn & Mat Sci, Los Angeles, CA 90089 USA. [Butler, Samuel L.] Univ Saskatchewan, Dept Geol Sci, Saskatoon, SK S7N 5E2, Canada. [Bostedt, Christoph] Stanford Univ, PULSE Inst, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Bostedt, Christoph] SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Bucher, Maximilian; Bostedt, Christoph] Argonne Natl Lab, 9700 South Cass Ave B109, Lemont, IL 60439 USA. [Bostedt, Christoph] Northwestern Univ, Dept Phys & Astron, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Ziemkiewicz, Michael P.] Vescent Photon Inc, 14998 W 6th Ave, Golden, CO 80401 USA. [Gomez, Luis F.] IPG Photon, 3930 Freedom Circle,Ste 130, Santa Clara, CA 95054 USA. [Chatterley, Adam S.] Aarhus Univ, Dept Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark. [Carron, Sebastian] Calif Lutheran Univ, 60 Olsen Rd, Thousand Oaks, CA 91360 USA. [Kwok, Justin] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. RP Vilesov, AF (reprint author), Univ Southern Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA.; Vilesov, AF (reprint author), Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA.; Gessner, O (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Bostedt, C (reprint author), SLAC Natl Accelerator Lab, LCLS, Linac Coherent Light Source, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA.; Bostedt, C (reprint author), Stanford Univ, PULSE Inst, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA.; Bostedt, C (reprint author), SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA.; Bostedt, C (reprint author), Argonne Natl Lab, 9700 South Cass Ave B109, Lemont, IL 60439 USA.; Bostedt, C (reprint author), Northwestern Univ, Dept Phys & Astron, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM cbostedt@anl.gov; ogessner@lbl.gov; vilesov@usc.edu FU NSF [DMR-1501276, CHE-1362535]; U.S. Department of Energy, Office of Basic Energy Sciences (DOE, OBES) Chemical Sciences, Geosciences and Biosciences Division [DE-AC02-05CH11231, DE-AC02-06CH11357]; U.S. DOE, OBES [LA1214]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515] FX This paper was supported by NSF Grants No. DMR-1501276 and No. CHE-1362535 (A.F.V.), and by the U.S. Department of Energy, Office of Basic Energy Sciences (DOE, OBES) Chemical Sciences, Geosciences and Biosciences Division, through Contract No. DE-AC02-05CH11231 (C.Ba., M.P.Z., A.S.C., O.G.), and Contract No. DE-AC02-06CH11357 (M.B., C.Bo.). Portions of this research were carried out at the LCLS, a national user facility operated by Stanford University on behalf of the U.S. DOE, OBES under beam-time Grant No. LA1214: Time-resolved imaging of x-ray induced dynamics in pure and embedded Xenon clusters. Use of the Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. NR 49 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 16 PY 2017 VL 95 IS 6 AR 064510 DI 10.1103/PhysRevB.95.064510 PG 14 WC Physics, Condensed Matter SC Physics GA EK7ED UT WOS:000394087900006 ER PT J AU Zhou, XW Sills, RB Ward, DK Karnesky, RA AF Zhou, X. W. Sills, R. B. Ward, D. K. Karnesky, R. A. TI Atomistic calculations of dislocation core energy in aluminium SO PHYSICAL REVIEW B LA English DT Article ID 90-DEGREES PARTIAL DISLOCATION; AB-INITIO; SILICON; GERMANIUM; DIAMOND; METALS; COPPER AB A robust molecular-dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: It does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle beta between the dislocation line and the Burgers vector. These calculations show that, for the face-centered-cubic aluminium explored, the dislocation core energy follows the same functional dependence on beta as the dislocation elastic energy: E-c = Asin(2)beta + Bcos(2)beta, and this dependence is independent of temperature between 100 and 300 K. By further analyzing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and the core radius of a perfect versus an extended dislocation. With our methodology, the dislocation core energy can accurately be accounted for in models of dislocation-mediated plasticity. C1 [Zhou, X. W.] Sandia Natl Labs, Mech Mat Dept, Livermore, CA 94550 USA. [Sills, R. B.] Sandia Natl Labs, Gas Transfer Syst Dept, Livermore, CA 94550 USA. [Ward, D. K.] Sandia Natl Labs, Radiat & Nucl Detect Mat & Anal Dept, Livermore, CA 94550 USA. [Karnesky, R. A.] Sandia Natl Labs, Hydrogen & Mat Sci Dept, Livermore, CA 94550 USA. RP Zhou, XW (reprint author), Sandia Natl Labs, Mech Mat Dept, Livermore, CA 94550 USA. EM xzhou@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Laboratory Directed Research and Development (LDRD) Project [165724] FX Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. This work was performed under the Laboratory Directed Research and Development (LDRD) Project No. 165724. NR 27 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 16 PY 2017 VL 95 IS 5 AR 054112 DI 10.1103/PhysRevB.95.054112 PG 8 WC Physics, Condensed Matter SC Physics GA EK7EA UT WOS:000394087500001 ER PT J AU Wu, J Nishimura, S Lorusso, G Moller, P Ideguchi, E Regan, PH Simpson, GS Soderstrom, PA Walker, PM Watanabe, H Xu, ZY Baba, H Browne, F Daido, R Doornenbal, P Fang, YF Gey, G Isobe, T Lee, PS Liu, JJ Li, Z Korkulu, Z Patel, Z Phong, V Rice, S Sakurai, H Sinclair, L Sumikama, T Tanaka, M Yagi, A Ye, YL Yokoyama, R Zhang, GX Alharbi, T Aoi, N Garrote, FLB Benzoni, G Bruce, AM Carroll, RJ Chae, KY Dombradi, Z Estrade, A Gottardo, A Griffin, CJ Kanaoka, H Kojouharov, I Kondev, FG Kubono, S Kurz, N Kuti, I Lalkovski, S Lane, GJ Lee, EJ Lokotko, T Lotay, G Moon, CB Nishibata, H Nishizuka, I Nita, CR Odahara, A Podolyak, Z Roberts, OJ Schaffner, H Shand, C Taprogge, J Terashima, S Vajta, Z Yoshida, S AF Wu, J. Nishimura, S. Lorusso, G. Moller, P. Ideguchi, E. Regan, P. -H. Simpson, G. S. Soderstrom, P. -A. Walker, P. M. Watanabe, H. Xu, Z. Y. Baba, H. Browne, F. Daido, R. Doornenbal, P. Fang, Y. F. Gey, G. Isobe, T. Lee, P. S. Liu, J. J. Li, Z. Korkulu, Z. Patel, Z. Phong, V. Rice, S. Sakurai, H. Sinclair, L. Sumikama, T. Tanaka, M. Yagi, A. Ye, Y. L. Yokoyama, R. Zhang, G. X. Alharbi, T. Aoi, N. Garrote, F. L. Bello Benzoni, G. Bruce, A. M. Carroll, R. J. Chae, K. Y. Dombradi, Z. Estrade, A. Gottardo, A. Griffin, C. J. Kanaoka, H. Kojouharov, I. Kondev, F. G. Kubono, S. Kurz, N. Kuti, I. Lalkovski, S. Lane, G. J. Lee, E. J. Lokotko, T. Lotay, G. Moon, C. -B. Nishibata, H. Nishizuka, I. Nita, C. R. Odahara, A. Podolyak, Zs. Roberts, O. J. Schaffner, H. Shand, C. Taprogge, J. Terashima, S. Vajta, Z. Yoshida, S. TI 94 beta-Decay Half-Lives of Neutron-Rich Cs-55 to Ho-67: Experimental Feedback and Evaluation of the r-Process Rare-Earth Peak Formation SO PHYSICAL REVIEW LETTERS LA English DT Article ID ELEMENTS; NUCLEOSYNTHESIS; EURICA; STARS AB The beta-decay half-lives of 94 neutron-rich nuclei Cs144-151, Ba146-154, La148-156, Ce150-158, Pr153-160, Nd156-162, Pm159-163, Sm160-166, Eu161-168, Gd165-170, Tb166-172, Dy169-173, Ho172-175, and two isomeric states Er-174m, Dy-172m were measured at the Radioactive Isotope Beam Factory, providing a new experimental basis to test theoretical models. Strikingly large drops of beta-decay half-lives are observed at neutron-number N = 97 for Ce-58, Pr-59, Nd-60, and Sm-62, and N = 105 for Eu-63, Gd-64, Tb-65, and Dy-66. Features in the data mirror the interplay between pairing effects and microscopic structure. r-process network calculations performed for a range of mass models and astrophysical conditions show that the 57 half-lives measured for the first time play an important role in shaping the abundance pattern of rare-earth elements in the solar system. C1 [Wu, J.; Li, Z.; Ye, Y. L.] Peking Univ, Sch Phys, Beijing 100871, Peoples R China. [Wu, J.; Li, Z.; Ye, Y. L.] Peking Univ, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China. [Wu, J.; Nishimura, S.; Lorusso, G.; Soderstrom, P. -A.; Baba, H.; Doornenbal, P.; Gey, G.; Isobe, T.; Phong, V.; Rice, S.; Sakurai, H.; Sinclair, L.; Sumikama, T.] RIKEN Nishina Ctr, 2-1 Hirosawa, Wako, Saitama 3510198, Japan. [Lorusso, G.; Regan, P. -H.] NPL, Teddington TW11 0LW, Middx, England. [Lorusso, G.; Regan, P. -H.; Walker, P. M.; Rice, S.; Carroll, R. J.; Lalkovski, S.; Lotay, G.; Podolyak, Zs.; Shand, C.] Univ Surrey, Dept Phys, Guildford GU2 7XH, Surrey, England. [Moller, P.] Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA. [Ideguchi, E.; Tanaka, M.; Aoi, N.] Osaka Univ, RCNP, Ibaraki, Osaka 5670047, Japan. [Simpson, G. S.; Gey, G.] Univ Joseph Fourier Grenoble 1, LPSC, CNRS IN2P3, Inst Natl Polytech Grenoble, F-38026 Grenoble, France. [Simpson, G. S.] Univ West Scotland, Sch Engn, Paisley PA1 2BE, Renfrew, Scotland. [Simpson, G. S.] Univ Glasgow, Scottish Univ Phys Alliance, Glasgow G12 8QQ, Lanark, Scotland. [Watanabe, H.; Zhang, G. X.; Terashima, S.] Beihang Univ, IRCNPC, Sch Phys & Nucl Energy Engn, Beijing 100191, Peoples R China. [Xu, Z. Y.; Liu, J. J.; Lokotko, T.] Univ Hong Kong, Dept Phys, Pokfulam Rd, Hong Kong, Hong Kong, Peoples R China. [Xu, Z. Y.; Sakurai, H.] Univ Tokyo, Dept Phys, Bunkyo Ku, Hongo 7-3-1, Tokyo 1130033, Japan. [Browne, F.; Bruce, A. M.; Nita, C. R.] Univ Brighton, Sch Comp Engn & Math, Brighton BN2 4GJ, E Sussex, England. [Daido, R.; Fang, Y. F.; Yagi, A.; Kanaoka, H.; Nishibata, H.; Odahara, A.; Yoshida, S.] Osaka Univ, Dept Phys, Machikaneyama Machi 1-1, Toyonaka, Osaka 5600043, Japan. [Gey, G.] Inst Laue Langevin, BP 156, F-38042 Grenoble 9, France. [Lee, P. S.] Chung Ang Univ, Dept Phys, Seoul 156756, South Korea. [Korkulu, Z.; Dombradi, Z.; Kuti, I.; Vajta, Z.] Hungarian Acad Sci, Inst Nucl Res, P Box 51, H-4001 Debrecen, Hungary. [Phong, V.] VNU Hanoi Univ Sci, Fac Phys, 334 Nguyen Trai, Hanoi, Vietnam. [Sinclair, L.] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England. [Yokoyama, R.] Univ Tokyo, CNS, Wako, Saitama 3510198, Japan. [Alharbi, T.] Almajmaah Univ, Coll Sci Zulfi, Dept Phys, POB 1712, Al Zulfi 11932, Saudi Arabia. [Garrote, F. L. Bello] Univ Oslo, POB 1072 Blindern, N-0316 Oslo, Norway. [Benzoni, G.] INFN, Sez Milano, Via Celoria 16, I-20133 Milan, Italy. [Chae, K. Y.; Lee, E. J.] Sungkyunkwan Univ, Dept Phys, Suwon 440746, South Korea. [Estrade, A.; Griffin, C. J.] Univ Edinburgh, Sch Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland. [Gottardo, A.] Univ Padua, Dipartimento Fis, I-35131 Padua, Italy. [Gottardo, A.] INFN, Lab Nazl Legnaro, I-35020 Legnaro, Italy. [Kojouharov, I.; Kurz, N.; Schaffner, H.] GSI Helmholtzzentrum Schwer Forsch GmbH, D-64291 Darmstadt, Germany. [Kondev, F. G.] Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Lane, G. J.] Australian Natl Univ, RSPE, Dept Nucl Phys, Canberra, ACT 0200, Australia. [Moon, C. -B.] Hoseo Univ, Asan 336795, Chungnam, South Korea. [Nishizuka, I.] Tohoku Univ, Dept Phys, Aoba Ku, Sendai, Miyagi 9808578, Japan. [Nita, C. R.] Horia Hulubei Natl Inst Phys & Nucl Engn IFIN HH, RO-077125 Bucharest, Romania. [Roberts, O. J.] Univ Coll Dublin, Sch Phys, Dublin 4, Ireland. [Taprogge, J.] Univ Autonoma Madrid, Dept Fsica Teor, E-28049 Madrid, Spain. [Taprogge, J.] CSIC, Inst Estruct Mat, E-28006 Madrid, Spain. RP Wu, J (reprint author), Peking Univ, Sch Phys, Beijing 100871, Peoples R China.; Wu, J (reprint author), Peking Univ, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China.; Wu, J (reprint author), RIKEN Nishina Ctr, 2-1 Hirosawa, Wako, Saitama 3510198, Japan. EM wujin@ribf.riken.jp RI Bruce, Alison/K-7663-2016 OI Bruce, Alison/0000-0003-2871-0517 FU Rare Isotope Science Project - Ministry of Education, Science, and Technology (MEST); National Research Foundation (NRF) of Korea [2013M7A1A1075764]; KAKENHI [25247045]; RIKEN Foreign Research Program; Spanish Ministerio de Ciencia e Innovacin [FPA 2009-13377-C02, FPA2011-29854-C04]; UK Science and Technology Facilities Council; U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC02-06CH11357]; NNSA of the U.S. DOE at Los Alamos National Laboratory [DE AC52-06NA25396]; NASA [NNX10AH78G]; National Research Foundation Grant - Korean Government [NRF-2009-0093817, NRF-2015R1D1A1A01056918, NRF-2016 R1A5A1013277, NRF-2013R1A1A2063017]; Hungarian Scientific Research Fund OTKA [K100835] FX This work was carried out at the RIBF operated by RIKEN Nishina Center, RIKEN and RCNP, Osaka University. The authors acknowledge discussion with Dr. Furong Xu, Dr. Haozhao Liang, and Dr. Kenichi Yoshida. We also acknowledge the EUROBALL Owners Committee for the loan of germanium detectors and the PreSpec Collaboration for the readout electronics of the cluster detectors. Part of the WAS3ABi was supported by the Rare Isotope Science Project which is funded by the Ministry of Education, Science, and Technology (MEST) and National Research Foundation (NRF) of Korea (2013M7A1A1075764). This work was partially supported by KAKENHI (Grants No. 25247045), the RIKEN Foreign Research Program, the Spanish Ministerio de Ciencia e Innovacin (Contracts No. FPA 2009-13377-C02 and No. FPA2011-29854-C04), the UK Science and Technology Facilities Council, the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, Contract No. DE-AC02-06CH11357, under the auspices of the NNSA of the U.S. DOE at Los Alamos National Laboratory under Contract No. DE AC52-06NA25396, the NASA Grant No. NNX10AH78G, the National Research Foundation Grant funded by the Korean Government (Grants No. NRF-2009-0093817, No. NRF-2015R1D1A1A01056918, No. NRF-2016 R1A5A1013277, and No. NRF-2013R1A1A2063017), and the Hungarian Scientific Research Fund OTKA Contract No. K100835. NR 36 TC 0 Z9 0 U1 6 U2 6 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 16 PY 2017 VL 118 IS 7 AR 072701 DI 10.1103/PhysRevLett.118.072701 PG 7 WC Physics, Multidisciplinary SC Physics GA EK7HE UT WOS:000394096000005 PM 28256889 ER PT J AU Fletcher, DE Lindell, AH Stillings, GK Blas, SA McArthur, JV AF Fletcher, Dean E. Lindell, Angela H. Stillings, Garrett K. Blas, Susan A. McArthur, J. Vaun TI Trace element accumulation in lotic dragonfly nymphs: Genus matters SO PLOS ONE LA English DT Article ID COAL COMBUSTION WASTE; STABLE-ISOTOPE ANALYSIS; SUGAR-CANE CULTIVATION; COASTAL-PLAIN STREAM; AQUATIC INVERTEBRATES; METAL CONCENTRATIONS; TROPHIC STRUCTURE; INTRAGUILD PREDATION; DISSOLVED CADMIUM; INSECTA ODONATA AB Constituents of coal combustion waste (CCW) expose aquatic organisms to complex mixtures of potentially toxic metals and metalloids. Multi-element trace element analyses were used to distinguish patterns of accumulation among 8 genera of dragonfly nymphs collected from two sites on a CCW contaminated coastal plain stream. Dragonfly nymphs are exceptional for comparing trace element accumulation in syntopic macroinvertebrates that are all predators within the same order (Odonata) and suborder (Anisoptera), but differ vastly in habitat use and body form. Sixteen trace element (Be, V, Cr, Ni, Cu, Zn, As, Se, Sr, Cd, Sb, Cs, Ba, Hg, Tl, and Pb) were analyzed and trophic position and basal carbon sources assessed with stable isotope analyses (C and N). Trophic positions varied within relatively narrow ranges. Size did not appear to influence trophic position. Trophic position rarely influenced trace element accumulation within genera and did not consistently correlate with accumulation among genera. Patterns between delta C-13 and trace element accumulation were generally driven by differences between sites. An increase in trace element accumulation was associated with a divergence of carbon sources between sites in two genera. Higher trace element concentrations tended to accumulate in nymphs from the upstream site, closer to contaminant sources. Influences of factors such as body form and habitat use appeared more influential on trace element accumulation than phylogeny for several elements (Ni, Ba, Sr, V, Be, Cd, and Cr) as higher concentrations accumulated in sprawler and the climber-sprawler genera, irrespective of family. In contrast, As and Se accumulated variably higher in burrowers, but accumulation in sprawlers differed between sites. Greater variation between genera than within genera suggests genus as an acceptable unit of comparison in dragonfly nymphs. Overall, taxonomic differences in trace element accumulation can be substantial, often exceeding variation between sites. Our results underscore the element and taxa specific nature of trace element accumulation, but we provide evidence of accumulation of some trace elements differing among dragonflies that differ in body form and utilize different sub-habitats within a stream reach. C1 [Fletcher, Dean E.; Lindell, Angela H.; Stillings, Garrett K.; McArthur, J. Vaun] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29808 USA. [Blas, Susan A.] Savannah River Nucl Solut, Area Complet Projects, Aiken, SC USA. RP Fletcher, DE (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29808 USA. EM fletcher@srel.uga.edu FU Department of Energy; Area Completion Projects group-Savannah River Nuclear Solutions [DE-EM0004391] FX This material is based upon work supported by the Department of Energy and the Area Completion Projects group-Savannah River Nuclear Solutions under Award Number DE-EM0004391 to the University of Georgia Research Foundation. SAB of Area Completion Projects assisted with establishing the project goals and general study design of providing a detailed assessment of contaminant accumulation in biota of Beaver Dam Creek. This work has led to several publications on contaminant accumulations in this system. SAB is a trained fish ecologist with experience on the Savannah River Site where the study was conducted. The funding agency provided support in the form of salaries for authors [DEF, JVM, AHL, GKS] and research materials. The funding agency did not have an additional role in the detailed study design, data collection and analysis, decision to publish, or preparation of the manuscript. The specific roles of these authors are articulated in the 'author contributions' section. All final decisions on study design, data interpretation, and presentation in the submitted manuscript were made by DEF and JVM.; This material is based upon work supported by the Department of Energy and the Area Completion Projects group-Savannah River Nuclear Solutions under Award Number DE-EM0004391 to the University of Georgia Research Foundation. We thank David Kling, Cynthia Tant and Beryl Walker for field and lab assistance, Tracye Murphy and John Seaman for trace element analysis, and Tom Maddox for SIA. NR 94 TC 0 Z9 0 U1 3 U2 3 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD FEB 16 PY 2017 VL 12 IS 2 AR e0172016 DI 10.1371/journal.pone.0172016 PG 27 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL2BG UT WOS:000394424500072 PM 28207806 ER PT J AU Luo, ZP Dauter, Z AF Luo, Zhipu Dauter, Zbigniew TI Embarras de richesses - It is not good to be too anomalous: Accurate structure of selenourea, a chiral crystal of planar molecules SO PLOS ONE LA English DT Article ID DIFFRACTION AB Selenourea, SeC(NH2)(2), recently found an application as a derivatization reagent providing a significant anomalous diffraction signal used for phasing macromolecular crystal structures. The crystal structure of selenourea itself was solved about 50 years ago, from data recorded on films and evaluated by eye and refined to R= 0.15 with errors of bond lengths and angles about 0.1 angstrom and 6 degrees. In the current work this structure is re-evaluated on the basis of synchrotron data and refined to R1 = 0.021 with bond and angle errors about 0.007 angstrom and 0.5. The nine planar molecules of selenourea pack either in the P3(1) or in the P3(2) unit cell. All unique molecules are connected by a complex network of Se center dot center dot center dot H-N hydrogen bonds and Se center dot center dot center dot Se contacts. The packing of selenourea molecules is highly pseudosymmetric, approximating either of the P3(1(2))12, R3, and R32 space groups. Because the overwhelming majority of diffracted X-ray intensity originates form the anomalously scattering selenium atoms, the measurable anomalous Bijvoet differences are diminished and it was not possible to solve this crystal structure based on the anomalous signal alone. C1 [Luo, Zhipu; Dauter, Zbigniew] NCI, Synchrotron Radiat Res Sect, Argonne Natl Lab, Argonne, IL 60439 USA. RP Dauter, Z (reprint author), NCI, Synchrotron Radiat Res Sect, Argonne Natl Lab, Argonne, IL 60439 USA. EM dauter@anl.gov FU Intramural Research Program of the National Cancer Institute FX This work was supported by the Intramural Research Program of the National Cancer Institute. The funder had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 18 TC 0 Z9 0 U1 0 U2 0 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD FEB 16 PY 2017 VL 12 IS 2 AR e0171740 DI 10.1371/journal.pone.0171740 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL2BG UT WOS:000394424500049 PM 28207770 ER PT J AU Zhang, H Dasbiswas, K Ludwig, NB Han, G Lee, B Vaikuntanathan, S Talapin, DV AF Zhang, Hao Dasbiswas, Kinjal Ludwig, Nicholas B. Han, Gang Lee, Byeongdu Vaikuntanathan, Suri Talapin, Dmitri V. TI Stable colloids in molten inorganic salts SO NATURE LA English DT Article ID IONIC LIQUIDS; NANOCRYSTALS; SURFACE; NANOPARTICLES; LIGANDS; SEMICONDUCTOR; STABILITY; HYDRATION; SOLIDS; ROUTE AB A colloidal solution is a homogeneous dispersion of particles or droplets of one phase (solute) in a second, typically liquid, phase (solvent). Colloids are ubiquitous in biological, chemical and technological processes(1,2), homogenizing highly dissimilar constituents. To stabilize a colloidal system against coalescence and aggregation, the surface of each solute particle is engineered to impose repulsive forces strong enough to overpower van der Waals attraction and keep the particles separated from each other(2). Electrostatic stabilization(3,4) of charged solutes works well in solvents with high dielectric constants, such as water (dielectric constant of 80). In contrast, colloidal stabilization in solvents with low polarity, such as hexane (dielectric constant of about 2), can be achieved by decorating the surface of each particle of the solute with molecules (surfactants) containing flexible, brush-like chains(2,5). Here we report a class of colloidal systems in which solute particles (including metals, semiconductors and magnetic materials) form stable colloids in various molten inorganic salts. The stability of such colloids cannot be explained by traditional electrostatic and steric mechanisms. Screening of many solute-solvent combinations shows that colloidal stability can be traced to the strength of chemical bonding at the solute-solvent interface. Theoretical analysis and molecular dynamics modelling suggest that a layer of surface-bound solvent ions produces long-ranged charge-density oscillations in the molten salt around solute particles, preventing their aggregation. Colloids composed of inorganic particles in inorganic melts offer opportunities for introducing colloidal techniques to solid-state science and engineering applications. C1 [Zhang, Hao; Dasbiswas, Kinjal; Ludwig, Nicholas B.; Vaikuntanathan, Suri; Talapin, Dmitri V.] Univ Chicago, Dept Chem, Chicago, IL 60637 USA. [Zhang, Hao; Dasbiswas, Kinjal; Ludwig, Nicholas B.; Vaikuntanathan, Suri; Talapin, Dmitri V.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Han, Gang] Univ Massachusetts, Sch Med, Dept Mol Pharmacol & Biochem, Worcester, MA 01605 USA. [Lee, Byeongdu] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Talapin, Dmitri V.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Talapin, DV (reprint author), Univ Chicago, Dept Chem, Chicago, IL 60637 USA.; Talapin, DV (reprint author), Univ Chicago, James Franck Inst, Chicago, IL 60637 USA.; Talapin, DV (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. EM dvtalapin@uchicago.edu FU National Science Foundation (NSF) [DMR-1611371]; Air Force Office of Scientific Research (AFOSR) [FA9550-14-1-0367]; Department of Defense (DOD) Office of Naval Research [N00014-13-1-0490]; II-VI Foundation; National Institutes of Health (NIH) [R01 MH103133]; Human Frontier Science Program [RGY-0090/2014]; University of Chicago Research Computing Center; NSF MRSEC [DMR-14-20703]; Center for Nanoscale Materials and Advanced Photon Source; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX We thank P. Guyot-Sionnest for discussions, L. Wang for help with taking photographs, V. Srivastava for providing data on GaAs NCs in molten salts, A. Filatov for discussions and help with XPS measurements, F. Zhai and T.-Y. Zheng for help with NMR measurements, Z. Li and M.H. Hudson for providing UCNP5 and Fe3O4NCs, and T Shpigel for reading the manuscript. This work was supported by the National Science Foundation (NSF; DMR-1611371), Air Force Office of Scientific Research (AFOSR; FA9550-14-1-0367), Department of Defense (DOD) Office of Naval Research (grant number N00014-13-1-0490), and by the II-VI Foundation. G.H. acknowledges support from the National Institutes of Health (NIH; R01 MH103133) and the Human Frontier Science Program (RGY-0090/2014). N.B.L acknowledges support from the University of Chicago Research Computing Center. The work used facilities supported by the NSF MRSEC (DMR-14-20703), and resources of the Center for Nanoscale Materials and Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory (DE-AC02-06CH11357). NR 37 TC 0 Z9 0 U1 13 U2 13 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 0028-0836 EI 1476-4687 J9 NATURE JI Nature PD FEB 16 PY 2017 VL 542 IS 7641 BP 328 EP + DI 10.1038/nature21041 PG 16 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL2LQ UT WOS:000394451600032 ER PT J AU Moraes, LE Blow, MJ Hawley, ER Piao, H Kuo, R Chiniquy, J Shapiro, N Woyke, T Fadel, JG Hess, M AF Moraes, Luis E. Blow, Matthew J. Hawley, Erik R. Piao, Hailan Kuo, Rita Chiniquy, Jennifer Shapiro, Nicole Woyke, Tanja Fadel, James G. Hess, Matthias TI Resequencing and annotation of the Nostoc punctiforme ATTC 29133 genome: facilitating biofuel and high-value chemical production SO AMB EXPRESS LA English DT Article DE Nostoc punctiforme; Cyanobacteria; Carbon cycle; Nitrogen cycle; Natural product synthesis; Single molecule real-time sequencing ID MICROBIAL GENOMES; SUBSYSTEMS TECHNOLOGY; MINIMUM INFORMATION; SINGLE-MOLECULE; CYANOBACTERIA; SEQUENCE; SYSTEM; DIFFERENTIATION; HETEROCYST; RESOURCE AB Cyanobacteria have the potential to produce bulk and fine chemicals and members belonging to Nostoc sp. have received particular attention due to their relatively fast growth rate and the relative ease with which they can be harvested. Nostoc punctiforme is an aerobic, motile, Gram-negative, filamentous cyanobacterium that has been studied intensively to enhance our understanding of microbial carbon and nitrogen fixation. The genome of the type strain N. punctiforme ATCC 29133 was sequenced in 2001 and the scientific community has used these genome data extensively since then. Advances in bioinformatics tools for sequence annotation and the importance of this organism prompted us to resequence and reanalyze its genome and to make both, the initial and improved annotation, available to the scientific community. The new draft genome has a total size of 9.1 Mbp and consists of 65 contiguous pieces of DNA with a GC content of 41.38% and 7664 protein-coding genes. Furthermore, the resequenced genome is slightly (5152 bp) larger and contains 987 more genes with functional prediction when compared to the previously published version. We deposited the annotation of both genomes in the Department of Energy's IMG database to facilitate easy genome exploration by the scientific community without the need of in-depth bioinformatics skills. We expect that an facilitated access and ability to search the N. punctiforme ATCC 29133 for genes of interest will significantly facilitate metabolic engineering and genome prospecting efforts and ultimately the synthesis of biofuels and natural products from this keystone organism and closely related cyanobacteria. C1 [Moraes, Luis E.; Fadel, James G.; Hess, Matthias] Univ Calif Davis, Dept Anim Sci, 2251 Meyer Hall, Davis, CA 95616 USA. [Blow, Matthew J.; Kuo, Rita; Chiniquy, Jennifer; Shapiro, Nicole; Woyke, Tanja; Hess, Matthias] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. [Hawley, Erik R.] ZeaChem, Boardman, OR 97818 USA. [Piao, Hailan] Washington State Univ, Richland, WA 99354 USA. RP Hess, M (reprint author), Univ Calif Davis, Dept Anim Sci, 2251 Meyer Hall, Davis, CA 95616 USA.; Hess, M (reprint author), Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. EM mhess@ucdavis.edu FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; College of Agricultural and Environmental Sciences; College of Arts and Sciences FX The work conducted by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Worked performed at UC Davis and WSU was supported by the College of Agricultural and Environmental Sciences and the College of Arts and Sciences respectively. NR 48 TC 0 Z9 0 U1 12 U2 12 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 2191-0855 J9 AMB EXPRESS JI AMB Express PD FEB 16 PY 2017 VL 7 AR 42 DI 10.1186/s13568-017-0338-9 PG 9 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EK9ZX UT WOS:000394283600001 PM 28211005 ER PT J AU Savchenko, I Gu, B Heine, T Jakowski, J Garashchuk, S AF Savchenko, Ievgeniia Gu, Bing Heine, Thomas Jakowski, Jacek Garashchuk, Sophya TI Nuclear quantum effects on adsorption of H-2 and isotopologues on metal ions SO CHEMICAL PHYSICS LETTERS LA English DT Article ID HYDROGEN ISOTOPE-SEPARATION; ZERO-POINT ENERGY; SCHRODINGER-EQUATION; ORGANIC FRAMEWORKS; AB-INITIO; DYNAMICS; COMPLEXES AB The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H-2 and isotopologues on metal ions, are examined using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. The lightest metallic nuclei, Li and Be, are found to be the most 'quantum'. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions. Analysis of the nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) performed for complexes of Li+ and Cu+2 with H-2/D-2/HD shows that the PES anharmonicity changes the ZPE by up to 9%. (C) 2016 Elsevier B.V. All rights reserved. C1 [Savchenko, Ievgeniia] Jacobs Univ Bremen, Sch Sci & Engn, Campus Ring 1, D-28759 Bremen, Germany. [Gu, Bing] Univ Rochester, Dept Chem, Rochester, NY 14627 USA. [Heine, Thomas] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, Linnestr 2, D-04103 Leipzig, Germany. [Garashchuk, Sophya] Univ South Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA. [Jakowski, Jacek] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Jakowski, Jacek] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Garashchuk, S (reprint author), Univ South Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA.; Jakowski, J (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Jakowski, J (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. EM jakowskij@ornl.gov; garashchuk@sc.edu RI Heine, Thomas/H-5446-2011 OI Heine, Thomas/0000-0003-2379-6251 FU National Science Foundation of the United States [CHE-1056188, CHE-1565985]; National Science Foundation [CHE-1048629] FX This material is based upon work supported by the National Science Foundation of the United States under Grant Nos. CHE-1056188 and CHE-1565985. Part of the work was conducted at the Center for Nanophase Materials Sciences, a U.S. Department of Energy Office of Science User Facility. An XSEDE allocation TG-DMR110037 and use of the USC HPC cluster was funded by the National Science Foundation under Grant No. CHE-1048629. NR 39 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0009-2614 EI 1873-4448 J9 CHEM PHYS LETT JI Chem. Phys. Lett. PD FEB 16 PY 2017 VL 670 BP 64 EP 70 DI 10.1016/j.cplett.2016.12.069 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EK1XU UT WOS:000393721900012 ER PT J AU Pore, JL Cross, DS Andreoiu, C Ashley, R Ball, GC Bender, PC Chester, AS Varela, AD Demand, GA Dunlop, R Garnsworthy, AB Garrett, PE Hackman, G Hadinia, B Jigmeddorj, B Laffoley, AT Liblong, A Kanungo, R Noakes, B Petrache, CM Rajabali, MM Starosta, K Svensson, CE Voss, PJ Wang, ZM Wood, JL Yates, SW AF Pore, J. L. Cross, D. S. Andreoiu, C. Ashley, R. Ball, G. C. Bender, P. C. Chester, A. S. Varela, A. Diaz Demand, G. A. Dunlop, R. Garnsworthy, A. B. Garrett, P. E. Hackman, G. Hadinia, B. Jigmeddorj, B. Laffoley, A. T. Liblong, A. Kanungo, R. Noakes, B. Petrache, C. M. Rajabali, M. M. Starosta, K. Svensson, C. E. Voss, P. J. Wang, Z. M. Wood, J. L. Yates, S. W. TI Study of the beta(-) decay of In-116m1: A new interpretation of low-lying 0(+) states in Sn-116 SO EUROPEAN PHYSICAL JOURNAL A LA English DT Article ID E2-TRANSITION RATES; SN NUCLEI AB The (116) Sn nucleus contains a collective rotational band originating from proton pi 2p-2h excitations across the proton Z = 50 shell gap. Even though this nucleus has been extensively investigated in the past, there was still missing information on the low-energy interband transitions connecting the intruder and normal structures. The low-lying structure of Sn-116 was investigated through a high-statistics study of the beta-decay of In-116m1 with the 8 pi spectrometer and its ancillary detectors at TRIUMF. These measurements are critical in order to properly characterize the pi 2p-2h rotational band. Weak gamma-decay branches are observed utilizing gamma-gamma coincidence spectroscopy methods, leading to the first direct observation of the 85 keV 2(2)(+)-> 0(3)(+) gamma ray with a transition strength of B(E2) = 99.7(84) W. u. The analysis of these results strongly suggests that the 2027 keV 0(3)(+) state should replace the previously assigned 1757 keV 0(2)(+) state as the band-head of the pi 2p-2h rotational band. C1 [Pore, J. L.; Cross, D. S.; Andreoiu, C.; Ashley, R.; Chester, A. S.; Noakes, B.; Starosta, K.; Voss, P. J.; Wang, Z. M.] Simon Fraser Univ, Dept Chem, 8888 Univ Dr, Burnaby, BC V5A 1S6, Canada. [Ball, G. C.; Bender, P. C.; Garnsworthy, A. B.; Hackman, G.; Rajabali, M. M.; Wang, Z. M.] TRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada. [Varela, A. Diaz; Demand, G. A.; Dunlop, R.; Garrett, P. E.; Hadinia, B.; Jigmeddorj, B.; Laffoley, A. T.; Liblong, A.; Svensson, C. E.] Univ Guelph, Dept Phys, 50 Stone Rd, Guelph, ON N1G 2W1, Canada. [Kanungo, R.] St Marys Univ, Dept Phys & Astron, 923 Robie St, Halifax, NS B3H 3C3, Canada. [Petrache, C. M.] Univ Paris Saclay, CNRS, CSNSM, IN2P3, F-91405 Orsay, France. [Wood, J. L.] Georgia Inst Technol, Sch Phys, 837 State St, Atlanta, GA 30332 USA. [Yates, S. W.] Univ Kentucky, Dept Chem, Lexington, KY 40506 USA. [Yates, S. W.] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA. [Pore, J. L.] LBNL, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Bender, P. C.] NSCL, 640 S Shaw Ln, E Lansing, MI 48824 USA. [Rajabali, M. M.] Tennessee Technol Univ, Dept Phys, Cookeville, TN 38505 USA. [Voss, P. J.] Concordia Coll, Dept Phys, Moorhead, MN 56562 USA. RP Pore, JL (reprint author), Simon Fraser Univ, Dept Chem, 8888 Univ Dr, Burnaby, BC V5A 1S6, Canada.; Pore, JL (reprint author), LBNL, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM jpore@lbl.gov FU Natural Sciences and Engineering Research Council (Canada); National Research Council (NRC) of Canada; U.S. National Science Foundation [PHY-1305801] FX The authors acknowledge the insightful discussions on shell model calculations in 116Sn with Dr. Alfredo Poves. This work was supported in part by the Natural Sciences and Engineering Research Council (Canada). TRIUMF receives funding via a contribution agreement through the National Research Council (NRC) of Canada. This material is based upon work supported by the U.S. National Science Foundation under Grant No. PHY-1305801. NR 20 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1434-6001 EI 1434-601X J9 EUR PHYS J A JI Eur. Phys. J. A PD FEB 16 PY 2017 VL 53 IS 2 AR 27 DI 10.1140/epja/i2017-12213-x PG 7 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EL2GK UT WOS:000394437900001 ER PT J AU Bagnaschi, E Costa, JC Sakurai, K Borsato, M Buchmueller, O Cavanaugh, R Chobanova, V Citron, M De Roeck, A Dolan, MJ Ellis, JR Flacher, H Heinemeyer, S Isidori, G Lucio, M Santos, DM Olive, KA Richards, A de Vries, KJ Weiglein, G AF Bagnaschi, E. Costa, J. C. Sakurai, K. Borsato, M. Buchmueller, O. Cavanaugh, R. Chobanova, V. Citron, M. De Roeck, A. Dolan, M. J. Ellis, J. R. Flacher, H. Heinemeyer, S. Isidori, G. Lucio, M. Martinez Santos, D. Olive, K. A. Richards, A. de Vries, K. J. Weiglein, G. TI Likelihood analysis of supersymmetric SU(5) GUTs SO EUROPEAN PHYSICAL JOURNAL C LA English DT Article ID LHC RUN 1; NEUTRALINO DARK-MATTER; NONUNIVERSAL HIGGS MASSES; BIG-BANG NUCLEOSYNTHESIS; LARGE TAN-BETA; RELIC DENSITY; MINIMAL SUPERGRAVITY; STAU COANNIHILATION; EXCLUSION BOUNDS; PARAMETER SPACE AB We perform a likelihood analysis of the constraints from accelerator experiments and astrophysical observations on supersymmetric (SUSY) models with SU(5) boundary conditions on soft SUSY-breaking parameters at the GUT scale. The parameter space of the models studied has seven parameters: a universal gaugino massm1/2, distinct masses for the scalar partners of matter fermions in five- and ten-dimensional representations of SU(5), m(5) and m(10), and for the 5 and (5) over bar Higgs representations m(Hu) and m(Hd), a universal trilinear soft SUSY-breaking parameter A(0), and the ratio of Higgs vevs tan beta. In addition to previous constraints from direct sparticle searches, low-energy and flavour observables, we incorporate constraints based on preliminary results from 13 TeV LHC searches for jets + (sic)(T) ET events and long-lived particles, as well as the latest PandaX-II and LUX searches for direct Dark Matter detection. In addition to previously identified mechanisms for bringing the supersymmetric relic density into the range allowed by cosmology, we identify a novel (u) over tilde (R)/(C) over tilde (R) - (chi) over tilde (0)(1) coannihilation mechanism that appears in the supersymmetric SU(5) GUT model and discuss the role of (nu) over tilde (tau) coannihilation. We find complementarity between the prospects for direct Dark Matter detection and SUSY searches at the LHC. C1 [Bagnaschi, E.; Weiglein, G.] DESY, Notkestr 85, D-22607 Hamburg, Germany. [Costa, J. C.; Buchmueller, O.; Citron, M.; Richards, A.; de Vries, K. J.] Imperial Coll, Blackett Lab, High Energy Phys Grp, Prince Consort Rd, London SW7 2AZ, England. [Sakurai, K.] Univ Durham, Sci Labs, Inst Particle Phys Phenomenol, Dept Phys, South Rd, Durham DH1 3LE, England. [Sakurai, K.] Univ Warsaw, Inst Theoret Phys, Fac Phys, Ul Pasteura 5, PL-02093 Warsaw, Poland. [Borsato, M.; Chobanova, V.; Lucio, M.; Martinez Santos, D.] Univ Santiago Compostela, Santiago De Compostela 15706, Spain. [Cavanaugh, R.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Cavanaugh, R.] Univ Illinois, Dept Phys, Chicago, IL 60607 USA. [De Roeck, A.] CERN, Expt Phys Dept, CH-1211 Geneva 23, Switzerland. [De Roeck, A.] Univ Antwerp, B-2610 Antwerp, Belgium. [Dolan, M. J.] Univ Melbourne, Sch Phys, ARC Ctr Excellence Particle Phys Terascale, Parkville, Vic 3010, Australia. [Ellis, J. R.] Kings Coll London, Dept Phys, Theoret Particle Phys & Cosmol Grp, London WC2R 2LS, England. [Ellis, J. R.] CERN, Dept Theoret Phys, CH-1211 Geneva 23, Switzerland. [Flacher, H.] Univ Bristol, HH Wills Phys Lab, Tyndall Ave, Bristol BS8 1TL, Avon, England. [Heinemeyer, S.] Campus Int Excellence UAM CSIC, Madrid 28049, Spain. [Heinemeyer, S.] Inst Fis Teor UAM CSIC, C Nicolas Cabrera 13-15, Madrid 28049, Spain. [Heinemeyer, S.] Inst Fis Cantabria CSIC UC, Avda Los Castros S-N, Santander 39005, Spain. [Isidori, G.] Univ Zurich, Phys Inst, CH-8057 Zurich, Switzerland. [Olive, K. A.] Univ Minnesota, Sch Phys & Astron, William I Fine Theoret Phys Inst, Minneapolis, MN 55455 USA. RP Bagnaschi, E (reprint author), DESY, Notkestr 85, D-22607 Hamburg, Germany. EM emanuele.bagnaschi@desy.de OI Bagnaschi, Emanuele Angelo/0000-0002-6827-5022; Costa, Jonathan/0000-0003-0850-1830 FU European Research Council [BSMFLEET 639068]; National Science Foundation at the University of Illinois Chicago [PHY-1151640]; Fermilab [De-AC02-07CH11359]; United States Department of Energy; Australian Research Council; STFC (UK) via the research Grant [ST/L000326/1]; STFC (UK); CICYT [FPA 2013-40715-P]; Spanish MICINN Consolider-Ingenio Program [CSD2009-00064]; DOE at the University of Minnesota [de-sc0011842]; National Science Centre, Poland [DEC-2014/15/B/ST2/02157, DEC-2015/18/M/ST2/00054]; DFG [SFB676]; European Commission through the "HiggsTools" Initial Training Network [PITN-GA-2012-316704] FX The work of M.B., V.C., M.L. and D.M.-S. is supported by the European Research Council via Grant BSMFLEET 639068. The work of R.C. is supported in part by the National Science Foundation under Grant No. PHY-1151640 at the University of Illinois Chicago, and in part by Fermilab, operated by Fermi Research Alliance, LLC under Contract No. De-AC02-07CH11359 with the United States Department of Energy. This work of M.J.D. is supported in part by the Australian Research Council. The work of J.E. is supported in part by STFC (UK) via the research Grant ST/L000326/1, and the work of H.F. is also supported in part by STFC (UK). The work of S.H. is supported in part by CICYT (Grant FPA 2013-40715-P) and also by the Spanish MICINN Consolider-Ingenio 2010 Program under Grant MultiDark CSD2009-00064. The work of K.A.O. is supported in part by DOE Grant de-sc0011842 at the University of Minnesota. The work of K.S. is partially supported by the National Science Centre, Poland, under research Grants DEC-2014/15/B/ST2/02157 and DEC-2015/18/M/ST2/00054. The work of G.W. is supported in part by the Collaborative Research Center SFB676 of the DFG, "Particles, Strings and the early Universe", and in part by the European Commission through the "HiggsTools" Initial Training Network PITN-GA-2012-316704. NR 190 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1434-6044 EI 1434-6052 J9 EUR PHYS J C JI Eur. Phys. J. C PD FEB 16 PY 2017 VL 77 IS 2 AR 104 DI 10.1140/epjc/s10052-017-4639-6 PG 29 WC Physics, Particles & Fields SC Physics GA EL2GG UT WOS:000394437500001 PM 28260982 ER PT J AU Vinokurova, A Kuzmin, A Eidelman, S Abdesselam, A Adachi, I Aihara, H Arinstein, K Asner, D Aushev, T Ayad, R Bakich, A Bansal, V Bhardwaj, V Bhuyan, B Bobrov, A Bondar, A Bozek, A Bracko, M Browder, T Chekelian, V Cheon, B Chilikin, K Chistov, R Cho, K Choi, SK Choi, Y Cinabro, D Dingfelder, J Dolezal, Z Drasal, Z Drutskoy, A Dutta, D Epifanov, D Farhat, H Fast, J Ferber, T Gaur, V Gabyshev, N Garmash, A Gillard, R Goh, Y Golob, B Haba, J Hayasaka, K Hayashii, H He, X Hou, WS Inami, K Ishikawa, A Itoh, R Iwasaki, Y Joffe, D Julius, T Kang, K Kato, E Kiesling, C Kim, D Kim, H Kim, J Kim, K Kim, M Kim, S Kim, Y Kinoshita, K Ko, B Kodys, P Korpar, S Krizan, P Krokovny, P Kuhr, T Kumita, T Kwon, YJ Lange, J Gioi, LL Libby, J Liventsev, D Lukin, P Matvienko, D Miyabayashi, K Miyake, H Miyata, H Mohanty, G Moll, A Mori, T Mussa, R Nakano, E Nakao, M Natkaniec, Z Ng, C Nisar, N Nishida, S Ogawa, S Okuno, S Olsen, S Pakhlov, P Pakhlova, G Park, C Park, H Pedlar, T Pestotnik, R Petric, M Piilonen, L Ribezl, E Ritter, M Rostomyan, A Sakai, Y Sandilya, S Santel, D Santelj, L Sanuki, T Sato, Y Savinov, V Schneider, O Schnell, G Schwanda, C Semmler, D Senyo, K Seon, O Sevior, M Shebalin, V Shen, C Shibata, TA Shiu, JG Shwartz, B Sibidanov, A Simon, F Sohn, YS Sokolov, A Solovieva, E Stanic, S Staric, M Steder, M Sumihama, M Sumiyoshi, T Tamponi, U Tatishvili, G Teramoto, Y Uchida, M Uglov, T Unno, Y Uno, S Van Hulse, C Vanhoefer, P Varner, G Vorobyev, V Wagne, M Wang, C Wang, MZ Wang, P Watanabe, Y Williams, K Won, E Yamaoka, J Yashchenko, S Yook, Y Zhang, Z Zhulanov, V Zupanc, A AF Vinokurova, A. Kuzmin, A. Eidelman, S. Abdesselam, A. Adachi, I. Aihara, H. Arinstein, K. Asner, D. M. Aushev, T. Ayad, R. Bakich, A. M. Bansal, V. Bhardwaj, V. Bhuyan, B. Bobrov, A. Bondar, A. Bozek, A. Bracko, M. Browder, T. E. Chekelian, V. Cheon, B. G. Chilikin, K. Chistov, R. Cho, K. Choi, S. -K. Choi, Y. Cinabro, D. Dingfelder, J. Dolezal, Z. Drasal, Z. Drutskoy, A. Dutta, D. Epifanov, D. Farhat, H. Fast, J. E. Ferber, T. Gaur, V. Gabyshev, N. Garmash, A. Gillard, R. Goh, Y. M. Golob, B. Haba, J. Hayasaka, K. Hayashii, H. He, X. H. Hou, W. -S. Inami, K. Ishikawa, A. Itoh, R. Iwasaki, Y. Joffe, D. Julius, T. Kang, K. H. Kato, E. Kiesling, C. Kim, D. Y. Kim, H. J. Kim, J. H. Kim, K. T. Kim, M. J. Kim, S. H. Kim, Y. J. Kinoshita, K. Ko, B. R. Kodys, P. Korpar, S. Krizan, P. Krokovny, P. Kuhr, T. Kumita, T. Kwon, Y. -J. Lange, J. S. Gioi, L. Li Libby, J. Liventsev, D. Lukin, P. Matvienko, D. Miyabayashi, K. Miyake, H. Miyata, H. Mohanty, G. B. Moll, A. Mori, T. Mussa, R. Nakano, E. Nakao, M. Natkaniec, Z. Ng, C. Nisar, N. K. Nishida, S. Ogawa, S. Okuno, S. Olsen, S. L. Pakhlov, P. Pakhlova, G. Park, C. W. Park, H. Pedlar, T. K. Pestotnik, R. Petric, M. Piilonen, L. E. Ribezl, E. Ritter, M. Rostomyan, A. Sakai, Y. Sandilya, S. Santel, D. Santelj, L. Sanuki, T. Sato, Y. Savinov, V. Schneider, O. Schnell, G. Schwanda, C. Semmler, D. Senyo, K. Seon, O. Sevior, M. E. Shebalin, V. Shen, C. P. Shibata, T. -A. Shiu, J. -G. Shwartz, B. Sibidanov, A. Simon, F. Sohn, Y. -S. Sokolov, A. Solovieva, E. Stanic, S. Staric, M. Steder, M. Sumihama, M. Sumiyoshi, T. Tamponi, U. Tatishvili, G. Teramoto, Y. Uchida, M. Uglov, T. Unno, Y. Uno, S. Van Hulse, C. Vanhoefer, P. Varner, G. Vorobyev, V. Wagne, M. N. Wang, C. H. Wang, M. -Z. Wang, P. Watanabe, Y. Williams, K. M. Won, E. Yamaoka, J. Yashchenko, S. Yook, Y. Zhang, Z. P. Zhulanov, V. Zupanc, A. CA BELLE Collabortation TI Erratum to: Search for B decays to final states with the eta (c) meson (vol 06, 132, 2015) SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Correction C1 [Schnell, G.; Sokolov, A.; Van Hulse, C.] Univ Basque Country, UPV EHU, Bilbao 48080, Spain. [Shen, C. P.] Beihang Univ, Beijing 100191, Peoples R China. [Dingfelder, J.] Univ Bonn, D-53115 Bonn, Germany. [Vinokurova, A.; Kuzmin, A.; Eidelman, S.; Arinstein, K.; Bobrov, A.; Bondar, A.; Gabyshev, N.; Garmash, A.; Krokovny, P.; Lukin, P.; Matvienko, D.; Shebalin, V.; Shwartz, B.; Vorobyev, V.; Zhulanov, V.] Budker Inst Nucl Phys, SB RAS, Novosibirsk 630090, Russia. [Vinokurova, A.; Kuzmin, A.; Eidelman, S.; Arinstein, K.; Bobrov, A.; Bondar, A.; Gabyshev, N.; Garmash, A.; Krokovny, P.; Lukin, P.; Matvienko, D.; Shebalin, V.; Shwartz, B.; Vorobyev, V.; Zhulanov, V.] Novosibirsk State Univ, Novosibirsk 630090, Russia. [Dolezal, Z.; Drasal, Z.; Kodys, P.] Charles Univ Prague, Fac Math & Phys, CR-12116 Prague, Czech Republic. [Kinoshita, K.; Santel, D.] Univ Cincinnati, Cincinnati, OH 45221 USA. [Ferber, T.; Rostomyan, A.; Steder, M.; Yashchenko, S.] DESY, D-22607 Hamburg, Germany. [Lange, J. S.; Semmler, D.; Wagne, M. N.] Univ Giessen, D-35392 Giessen, Germany. [Sumihama, M.] Gifu Univ, Gifu 5011193, Japan. [Adachi, I.; Haba, J.; Itoh, R.; Miyake, H.; Nakao, M.; Nishida, S.; Sakai, Y.; Uno, S.] Grad Univ Adv Studies, Hayama 2400193, Japan. [Choi, S. -K.] Gyeongsang Natl Univ, Chinju 660701, South Korea. [Cheon, B. G.; Goh, Y. M.; Kim, S. H.; Unno, Y.] Hanyang Univ, Seoul 133791, South Korea. [Browder, T. E.; Varner, G.] Univ Hawaii, Honolulu, HI 96822 USA. [Adachi, I.; Haba, J.; Itoh, R.; Iwasaki, Y.; Liventsev, D.; Miyake, H.; Nakao, M.; Nishida, S.; Sakai, Y.; Santelj, L.; Uno, S.] High Energy Accelerator Res Org, KEK, Tsukuba, Ibaraki 3050801, Japan. [Schnell, G.] Ikerbasque, Basque Fdn Sci, Bilbao 48013, Spain. [Bhuyan, B.; Dutta, D.] Indian Inst Technol Guwahati, Gauhati 781039, Assam, India. [Libby, J.] Indian Inst Technol, Madras 600036, Tamil Nadu, India. [Wang, P.] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China. [Sokolov, A.] Inst High Energy Phys, Protvino 142281, Russia. [Schwanda, C.] Inst High Energy Phys, A-1050 Vienna, Austria. [Mussa, R.; Tamponi, U.] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy. [Aushev, T.; Chilikin, K.; Chistov, R.; Drutskoy, A.; Pakhlov, P.; Pakhlova, G.; Solovieva, E.; Uglov, T.] Inst Theoret & Expt Phys, Moscow 117218, Russia. [Bracko, M.; Golob, B.; Korpar, S.; Krizan, P.; Pestotnik, R.; Petric, M.; Ribezl, E.; Staric, M.; Zupanc, A.] J Stefan Inst, Ljubljana 1000, Slovenia. [Okuno, S.; Watanabe, Y.] Kanagawa Univ, Yokohama, Kanagawa 2218686, Japan. [Kuhr, T.] Karlsruhe Inst Technol, Inst Expt Kernphys, D-76131 Karlsruhe, Germany. [Joffe, D.] Kennesaw State Univ, Kennesaw, GA 30144 USA. [Cho, K.; Kim, K. T.; Kim, Y. J.] Korea Inst Sci & Technol Informat, Daejeon 305806, South Korea. [Kim, K. T.; Ko, B. R.; Won, E.] Korea Univ, Seoul 136713, South Korea. [Kang, K. H.; Kim, H. J.; Kim, M. J.; Park, H.] Kyungpook Natl Univ, Taegu 702701, South Korea. [Schneider, O.] Ecole Polytech Fed Lausanne, CH-1015 Lausanne, Switzerland. [Golob, B.; Krizan, P.] Univ Ljubljana, Fac Math & Phys, Ljubljana 1000, Slovenia. [Pedlar, T. K.] Luther Coll, Decorah, IA 52101 USA. [Bracko, M.; Korpar, S.] Univ Maribor, Maribor 2000, Slovenia. [Chekelian, V.; Kiesling, C.; Gioi, L. Li; Moll, A.; Ritter, M.; Simon, F.; Vanhoefer, P.] Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. [Julius, T.; Sevior, M. E.] Univ Melbourne, Sch Phys, Melbourne, Vic 3010, Australia. [Drutskoy, A.; Pakhlov, P.] Moscow Phys Engn Inst, Moscow 115409, Russia. [Aushev, T.; Uglov, T.] Moscow Inst Phys & Technol, Moscow 141700, Russia. [Inami, K.; Mori, T.; Sato, Y.; Seon, O.] Nagoya Univ, Grad Sch Sci, Nagoya, Aichi 4648602, Japan. [Hayasaka, K.] Nagoya Univ, Kobayashi Maskawa Inst, Nagoya, Aichi 4648602, Japan. [Bhardwaj, V.; Hayashii, H.; Miyabayashi, K.] Nara Womens Univ, Nara 6308506, Japan. [Wang, C. H.] Natl United Univ, Miaoli 36003, Taiwan. [Hou, W. -S.; Shiu, J. -G.; Wang, M. -Z.] Natl Taiwan Univ, Dept Phys, Taipei 10617, Taiwan. [Bozek, A.; Natkaniec, Z.] H Niewodniczanski Inst Nucl Phys, PL-31342 Krakow, Poland. [Miyata, H.] Niigata Univ, Niigata 9502181, Japan. [Stanic, S.] Univ Nova Gorica, Nova Gorica 5000, Slovenia. [Nakano, E.; Teramoto, Y.] Osaka City Univ, Osaka 5588585, Japan. [Asner, D. M.; Bansal, V.; Fast, J. E.; Tatishvili, G.; Yamaoka, J.] Pacific NW Natl Lab, Richland, WA 99352 USA. [He, X. H.] Peking Univ, Beijing 100871, Peoples R China. [Savinov, V.] Univ Pittsburgh, Pittsburgh, PA 15260 USA. [Zhang, Z. P.] Univ Sci & Technol China, Hefei 230026, Peoples R China. [Olsen, S. L.] Seoul Natl Univ, Seoul 151742, South Korea. [Kim, D. Y.] Soongsil Univ, Seoul 156743, South Korea. [Choi, Y.; Park, C. W.] Sungkyunkwan Univ, Suwon 440746, South Korea. [Bakich, A. M.; Sibidanov, A.] Univ Sydney, Sch Phys, Sydney, NSW 2006, Australia. [Abdesselam, A.; Ayad, R.] Univ Tabuk, Fac Sci, Dept Phys, Tabuk 71451, Saudi Arabia. [Gaur, V.; Mohanty, G. B.; Nisar, N. K.; Sandilya, S.] Tata Inst Fundamental Res, Bombay 400005, Maharashtra, India. [Moll, A.; Simon, F.] Tech Univ Munich, Excellence Cluster Univ, D-85748 Garching, Germany. [Ogawa, S.] Toho Univ, Funabashi, Chiba 2748510, Japan. [Ishikawa, A.; Kato, E.; Sanuki, T.] Tohoku Univ, Sendai, Miyagi 9808578, Japan. [Aihara, H.; Epifanov, D.; Ng, C.] Univ Tokyo, Dept Phys, Tokyo 1130033, Japan. [Shibata, T. -A.; Uchida, M.] Tokyo Inst Technol, Tokyo 1528550, Japan. [Kumita, T.; Sumiyoshi, T.] Tokyo Metropolitan Univ, Tokyo 1920397, Japan. [Tamponi, U.] Univ Torino, I-10124 Turin, Italy. [Piilonen, L. E.; Williams, K. M.] Virginia Polytech Inst & State Univ, CNP, Blacksburg, VA 24061 USA. [Cinabro, D.; Farhat, H.; Gillard, R.] Wayne State Univ, Detroit, MI 48202 USA. [Senyo, K.] Yamagata Univ, Yamagata 9908560, Japan. [Kwon, Y. -J.; Sohn, Y. -S.; Yook, Y.] Yonsei Univ, Seoul 120749, South Korea. RP Vinokurova, A (reprint author), Budker Inst Nucl Phys, SB RAS, Novosibirsk 630090, Russia.; Vinokurova, A (reprint author), Novosibirsk State Univ, Novosibirsk 630090, Russia. EM vinokurovanna@gmail.com RI Solovieva, Elena/B-2449-2014 OI Solovieva, Elena/0000-0002-5735-4059 NR 1 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 16 PY 2017 IS 2 AR 088 DI 10.1007/JHEP02(2017)088 PG 5 WC Physics, Particles & Fields SC Physics GA EL2AD UT WOS:000394421600001 ER PT J AU Qin, F Shi, W Ideue, T Yoshida, M Zak, A Tenne, R Kikitsu, T Inoue, D Hashizume, D Iwasa, Y AF Qin, F. Shi, W. Ideue, T. Yoshida, M. Zak, A. Tenne, R. Kikitsu, T. Inoue, D. Hashizume, D. Iwasa, Y. TI Superconductivity in a chiral nanotube SO NATURE COMMUNICATIONS LA English DT Article ID WALLED CARBON NANOTUBES; TRANSITION-METAL DICHALCOGENIDES; WS2 NANOTUBES; TEMPERATURE; ANISOTROPY; TRANSPORT; GROWTH; SPIN AB Chirality of materials are known to affect optical, magnetic and electric properties, causing a variety of nontrivial phenomena such as circular dichiroism for chiral molecules, magnetic Skyrmions in chiral magnets and nonreciprocal carrier transport in chiral conductors. On the other hand, effect of chirality on superconducting transport has not been known. Here we report the nonreciprocity of superconductivity-unambiguous evidence of superconductivity reflecting chiral structure in which the forward and backward supercurrent flows are not equivalent because of inversion symmetry breaking. Such superconductivity is realized via ionic gating in individual chiral nanotubes of tungsten disulfide. The nonreciprocal signal is significantly enhanced in the superconducting state, being associated with unprecedented quantum Little-Parks oscillations originating from the interference of supercurrent along the circumference of the nanotube. The present results indicate that the nonreciprocity is a viable approach toward the superconductors with chiral or noncentrosymmetric structures. C1 [Qin, F.; Shi, W.; Ideue, T.; Yoshida, M.; Iwasa, Y.] Univ Tokyo, QPEC, Tokyo 1138656, Japan. [Qin, F.; Shi, W.; Ideue, T.; Yoshida, M.; Iwasa, Y.] Univ Tokyo, Dept Appl Phys, Tokyo 1138656, Japan. [Shi, W.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Zak, A.] Holon Inst Technol, Fac Sci, 52 Golomb St,POB 305, IL-58102 Holon, Israel. [Tenne, R.] Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel. [Kikitsu, T.; Inoue, D.; Hashizume, D.] RIKEN, Ctr Emergent Matter Sci, Wako, Saitama 3510198, Japan. RP Ideue, T (reprint author), Univ Tokyo, QPEC, Tokyo 1138656, Japan.; Ideue, T (reprint author), Univ Tokyo, Dept Appl Phys, Tokyo 1138656, Japan. EM ideue@ap.t.u-tokyo.ac.jp RI Ideue, Toshiya/D-2782-2017; Hashizume, Daisuke/D-3187-2013 OI Ideue, Toshiya/0000-0002-5798-2522; FU JSPS [25000003]; MEXT of Japan [15H06133]; Israel Science Foundation [265/12]; Kimmel Center for Nanoscale Science; Perlman Family Foundation; Irving and Azelle Waltcher Foundation; Pazi foundation; Israel National Nano Initiative [711543] FX We thank R. Popovitz-Biro for experimental help (HRTEM analysis) and R. Wakatsuki, M. Ezawa and N. Nagaosa for discussions. Y.I. acknowledges Grant-in-Aid for Specially Promoted Research (No. 25000003) from JSPS. T.I. acknowledges Grant-in-Aid for Research Activity Start-up (No. 15H06133) from MEXT of Japan. R.T. acknowledges the support of Israel Science Foundation grant No. 265/12; the Kimmel Center for Nanoscale Science; the Perlman Family Foundation; the Irving and Azelle Waltcher Foundation in honour of Prof M. Levy. R.T. and A.Z. acknowledge the support of the FTA action No. 711543 of the Israel National Nano Initiative. A.Z. acknowledges the support of Pazi foundation. NR 30 TC 0 Z9 0 U1 10 U2 10 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 16 PY 2017 VL 8 AR 14465 DI 10.1038/ncomms14465 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK9EG UT WOS:000394226200001 PM 28205518 ER PT J AU Zarzycki, J Sutter, M Cortina, NS Erb, TJ Kerfeld, CA AF Zarzycki, Jan Sutter, Markus Cortina, Nina Socorro Erb, Tobias J. Kerfeld, Cheryl A. TI In Vitro Characterization and Concerted Function of Three Core Enzymes of a Glycyl Radical Enzyme - Associated Bacterial Microcompartment SO SCIENTIFIC REPORTS LA English DT Article ID ACYLATING ALDEHYDE DEHYDROGENASE; B-12-DEPENDENT 1,2-PROPANEDIOL DEGRADATION; CHOLINE TRIMETHYLAMINE-LYASE; SEROVAR TYPHIMURIUM LT2; ESCHERICHIA-COLI; CLOSTRIDIUM-BUTYRICUM; SHELL PROTEINS; MECHANISM; OPERON; CONSTRUCTION AB Many bacteria encode proteinaceous bacterial microcompartments (BMCs) that encapsulate sequential enzymatic reactions of diverse metabolic pathways. Well-characterized BMCs include carboxysomes for CO2-fixation, and propanediol-and ethanolamine-utilizing microcompartments that contain B-12-dependent enzymes. Genes required to form BMCs are typically organized in gene clusters, which promoted their distribution across phyla by horizontal gene transfer. Recently, BMCs associated with glycyl radical enzymes (GREs) were discovered; these are widespread and comprise at least three functionally distinct types. Previously, we predicted one type of these GRE-associated microcompartments (GRMs) represents a B-12-independent propanediol-utilizing BMC. Here we functionally and structurally characterize enzymes of the GRM of Rhodopseudomonas palustris BisB18 and demonstrate their concerted function in vitro. The GRM signature enzyme, the GRE, is a dedicated 1,2-propanediol dehydratase with a new type of intramolecular encapsulation peptide. It forms a complex with its activating enzyme and, in conjunction with an aldehyde dehydrogenase, converts 1,2-propanediol to propionyl-CoA. Notably, homologous GRMs are also encoded in pathogenic Escherichia coli strains. Our high-resolution crystal structures of the aldehyde dehydrogenase lead to a revised reaction mechanism. The successful in vitro reconstitution of a part of the GRM metabolism provides insights into the metabolic function and steps in the assembly of this BMC. C1 [Zarzycki, Jan; Cortina, Nina Socorro; Erb, Tobias J.] Max Planck Inst Terr Microbiol, Karl von Frisch Str 10, D-35043 Marburg, Germany. [Sutter, Markus; Kerfeld, Cheryl A.] Michigan State Univ, MSU DOE Plant Res Lab, 612 Wilson Rd, E Lansing, MI 48824 USA. [Sutter, Markus; Kerfeld, Cheryl A.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Kerfeld, Cheryl A.] Michigan State Univ, Dept Biochem & Mol Biol, 603 Wilson Rd, E Lansing, MI 48824 USA. [Kerfeld, Cheryl A.] Berkeley Synthet Biol Inst, Berkeley, CA USA. [Kerfeld, Cheryl A.] Univ Calif Berkeley, Dept Microbiol & Plant Pathol, 111 Koshland Hall, Berkeley, CA 94720 USA. RP Kerfeld, CA (reprint author), Michigan State Univ, MSU DOE Plant Res Lab, 612 Wilson Rd, E Lansing, MI 48824 USA.; Kerfeld, CA (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA.; Kerfeld, CA (reprint author), Michigan State Univ, Dept Biochem & Mol Biol, 603 Wilson Rd, E Lansing, MI 48824 USA.; Kerfeld, CA (reprint author), Berkeley Synthet Biol Inst, Berkeley, CA USA.; Kerfeld, CA (reprint author), Univ Calif Berkeley, Dept Microbiol & Plant Pathol, 111 Koshland Hall, Berkeley, CA 94720 USA. EM ckerfeld@lbl.gov FU National Institutes of Health, National Institute of Allergy and Infectious Diseases (NIAID) [1R01AI114975-01]; US Department of Energy (DOE) [DE-AC02-05CH11231]; [FET686330] FX This work was supported by the National Institutes of Health, National Institute of Allergy and Infectious Diseases (NIAID) grant 1R01AI114975-01. J.Z. was additionally supported by FET686330. We thank the entire staff at the Advanced Light Source, Lawrence Berkeley National Laboratory, which is supported by the Director, Office of Science, Office of Basic Energy Sciences of the US Department of Energy (DOE) under contract DE-AC02-05CH11231. We thank Dr. Seigo Shima at the Max-Planck-Institute for Terrestrial Microbiology in Marburg for letting us use his anaerobic chamber and FPLC. NR 43 TC 0 Z9 0 U1 7 U2 7 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 16 PY 2017 VL 7 AR 42757 DI 10.1038/srep42757 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK8XQ UT WOS:000394208300001 PM 28202954 ER PT J AU Henry, CS Rotman, E Lathem, WW Tyo, KEJ Hauser, AR Mandel, MJ AF Henry, Christopher S. Rotman, Ella Lathem, Wyndham W. Tyo, Keith E. J. Hauser, Alan R. Mandel, Mark J. TI Generation and Validation of the iKp1289 Metabolic Model for Klebsiella pneumoniae KPPR1 SO JOURNAL OF INFECTIOUS DISEASES LA English DT Article DE Klebsiella pneumoniae KPPR1; metabolic model; bacteria; resistance; Biolog; flux balance analysis; gap filling; transposon insertion sequencing ID BETA-LACTAMASE; RESISTANT; INFECTION; BACTEREMIA; IDENTIFICATION; CARBAPENEMASES; MYCOBACTERIA; PREVALENCE; INHIBITORS; HOSPITALS AB Klebsiella pneumoniae has a reputation for causing a wide range of infectious conditions, with numerous highly virulent and antibiotic-resistant strains. Metabolic models have the potential to provide insights into the growth behavior, nutrient requirements, essential genes, and candidate drug targets in these strains. Here we develop a metabolic model for KPPR1, a highly virulent strain of K. pneumoniae. We apply a combination of Biolog phenotype data and fitness data to validate and refine our KPPR1 model. The final model displays a predictive accuracy of 75% in identifying potential carbon and nitrogen sources for K. pneumoniae and of 99% in predicting nonessential genes in rich media. We demonstrate how this model is useful in studying the differences in the metabolic capabilities of the low-virulence MGH 78578 strain and the highly virulent KPPR1 strain. For example, we demonstrate that these strains differ in carbohydrate metabolism, including the ability to metabolize dulcitol as a primary carbon source. Our model makes numerous other predictions for follow-up verification and analysis. C1 [Henry, Christopher S.] Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Rotman, Ella; Lathem, Wyndham W.; Hauser, Alan R.; Mandel, Mark J.] Northwestern Univ, Dept Microbiol Immunol, Feinberg Sch Med, Chicago, IL 60611 USA. [Hauser, Alan R.] Northwestern Univ, Dept Med, Div Infect Dis, Feinberg Sch Med, Chicago, IL 60611 USA. [Tyo, Keith E. J.] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL USA. RP Henry, CS (reprint author), 9700 S Cass Ave, Lemont, IL 60439 USA. EM chenry@mcs.anl.gov FU National Institute of Allergy and Infectious Diseases [AI053674, AI04831, AI118257, R21AI117262]; Office of Biological and Environmental Research, Department of Energy [DE-AC02-06CH11357]; National Science Foundation [1452549, IOS-1456963]; Chicago Biomedical Consortium; Searle Funds at The Chicago Community Trust; National Institute of General Medical Sciences [R35GM119627]; Northwestern University Feinberg School of Medicine FX This work was supported by the National Institute of Allergy and Infectious Diseases (to C. S. H. PATRIC Bioinformatics Resource Center to C. S. H.; grants AI053674, AI04831, and to A. R. H.; and grant R21AI117262 to M. J. M.); the Office of Biological and Environmental Research, Department of Energy (contract DE-AC02-06CH11357 to C. S. H. via the DOE Knowledgebase project); the National Science Foundation (grant 1452549 to K. E. J. T. and grant IOS-1456963 to M. J. M.); the Chicago Biomedical Consortium, with support from the Searle Funds at The Chicago Community Trust (funding to M. J. M.); the National Institute of General Medical Sciences (R35GM119627 to M. J. M.); and the Northwestern University Feinberg School of Medicine (seed grant to W.W. L., A. R. H., and M. J. M.). NR 38 TC 1 Z9 1 U1 0 U2 0 PU OXFORD UNIV PRESS INC PI CARY PA JOURNALS DEPT, 2001 EVANS RD, CARY, NC 27513 USA SN 0022-1899 EI 1537-6613 J9 J INFECT DIS JI J. Infect. Dis. PD FEB 15 PY 2017 VL 215 SU 1 BP S37 EP S43 DI 10.1093/infdis/jiw465 PG 7 WC Immunology; Infectious Diseases; Microbiology SC Immunology; Infectious Diseases; Microbiology GA EQ2BB UT WOS:000397872200005 PM 28375518 ER PT J AU Hays, J McCawley, M Shonkoff, SBC AF Hays, Jake McCawley, Michael Shonkoff, Seth B. C. TI Public health implications of environmental noise associated with unconventional oil and gas development SO SCIENCE OF THE TOTAL ENVIRONMENT LA English DT Review DE Unconventional natural gas; Unconventional oil; Shale gas; Environmental noise exposure; Hydraulic fracturing ID NEWLY INDEPENDENT STATES; ISCHEMIC-HEART-DISEASE; SOUTH-EASTERN EUROPE; LOW-FREQUENCY NOISE; ROAD TRAFFIC NOISE; CARDIOVASCULAR HEALTH; TRANSPORTATION NOISE; BLOOD-PRESSURE; MENTAL-HEALTH; ANNOYANCE AB Modern oil and gas development frequently occurs in close proximity to human populations and increased levels of ambient noise have been documented throughout some phases of development. Numerous studies have evaluated air and water quality degradation and human exposure pathways, but few have evaluated potential health risks and impacts from environmental noise exposure. We reviewed the scientific literature on environmental noise exposure to determine the potential concerns, if any, that noise from oil and gas development activities present to public health. Data on noise levels associated with oil and gas development are limited, but measurements can be evaluated amidst the large body of epidemiology assessing the non-auditory effects of environmental noise exposure and established public health guidelines for community noise. There are a large number of noise dependent and subjective factors that make the determination of a dose response relationship between noise and health outcomes difficult. However, the literature Indicates that oil and gas activities produce noise at levels that may increase the risk of adverse health outcomes, including annoyance, sleep disturbance, and cardiovascular disease. More studies that investigate the relationships between noise exposure and human health risks from unconventional oil and gas development are warranted. Finally, policies and mitigation techniques that limit human exposure to noise from oil and gas operations should be considered to reduce health risks. (C) 2016 Elsevier B.V. All rights reserved. C1 [Hays, Jake] PSE Hlth Energy, New York, NY USA. [Hays, Jake] Weill Cornell Med, Dept Healthcare Policy & Res, 402 E 67th St, New York, NY 10065 USA. [McCawley, Michael] West Virginia Univ, Sch Publ Hlth, Dept Occupat & Environm Hlth Sci, Morgantown, WV USA. [Shonkoff, Seth B. C.] PSE Hlth Energy, Oakland, CA USA. [Shonkoff, Seth B. C.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. [Shonkoff, Seth B. C.] Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA USA. RP Hays, J (reprint author), Weill Cornell Med, Dept Healthcare Policy & Res, 402 E 67th St, New York, NY 10065 USA. EM hays@psehealthyenergy.org FU California Council on Science and Technology (CCST); Environmentally Friendly Drilling; U.S. Department of Energy FX JH and SBCS are employees of PSE Healthy Energy, a scientific research institute that supports the adoption of evidence-based energy policies. PSE received initial funding for parts of this research and manuscript from the California Council on Science and Technology (CCST). MM is supported by Environmentally Friendly Drilling, a consortium that is jointly funded by government and industry groups. He was previously employed by the U.S. Department of Labor as an expert witness in a case involving drilling. He is also supported by grants from the U.S. Department of Energy and has served as a consultant to the state of West Virginia on drilling issues. NR 76 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0048-9697 EI 1879-1026 J9 SCI TOTAL ENVIRON JI Sci. Total Environ. PD FEB 15 PY 2017 VL 580 BP 448 EP 456 DI 10.1016/j.scitotenv.2016.11.118 PG 9 WC Environmental Sciences SC Environmental Sciences & Ecology GA EM5LS UT WOS:000395353600044 PM 27939937 ER PT J AU Owen, LR Playford, HY Stone, HJ Tucker, MG AF Owen, L. R. Playford, H. Y. Stone, H. J. Tucker, M. G. TI Analysis of short-range order in Cu3Au using X-ray pair distribution functions SO ACTA MATERIALIA LA English DT Article DE Atomic ordering; Diffraction; Pair correlation function; Short-range order; Short-range ordering ID TOTAL SCATTERING; BINARY-ALLOYS; SIMULATION AB Cu3Au is often cited as a case example of a metallic system exhibiting both short-range order in the solid solution phase and a long-range order-disorder transition. In this work, X-ray total scattering data obtained from the in situ heating of a gas-atomised powder sample of Cu3Au are used to demonstrate the suitability of total scattering, in conjunction with large-box modelling, for the analysis of short-range order in alloys. The existence of an ordering transition at c. 400 degrees is confirmed, and the development of short-range order reminiscent of the L1(2) long-range ordered structure is observed prior to this transition. Furthermore, it is found that a degree of short-range order is present even in quenched samples (usually assumed to be completely random) which throws into question the identification of short-range order in previous ex situ studies. It is demonstrated that total scattering can be used successfully to identify the type and degree of ordering, differences in the bond length distributions in the first coordination shell and to suggest a likely mechanism for the formation of order in the system. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Owen, L. R.; Stone, H. J.] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB3 0FS, England. [Owen, L. R.; Playford, H. Y.] ISIS Facil, STFC Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. [Tucker, M. G.] Spallat Neutron Source, One Bethel Valley Rd, Oak Ridge, TN USA. RP Playford, HY (reprint author), ISIS Facil, STFC Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. EM helen.playford@stfc.ac.uk FU STFC ISIS Facility; Rolls-Royce/EPSRC Strategic Partnership [EP/H022309/1, EP/M005607/1] FX This work was supported by the STFC ISIS Facility and the Rolls-Royce/EPSRC Strategic Partnership under EP/H022309/1 and EP/M005607/1. The authors gratefully acknowledge STFC for the provision of beamtime at Diamond Light Source Ltd (EE11665) and computing resources provided by STFC 1SCARF cluster. The authors would like to thank Dr. Ron Smith and the ISIS Neutron and Muon facility for assistance with collection of neutron data, the 115 instrument scientists for assistance with collection of X-ray data, Dr. Nick Jones and Joe Bennett for assistance on during beam time, and Dr. Ed Pickering for SEM work. NR 26 TC 0 Z9 0 U1 2 U2 2 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD FEB 15 PY 2017 VL 125 BP 15 EP 26 DI 10.1016/j.actamat.2016.11.048 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EK8VA UT WOS:000394201500002 ER PT J AU Yin, QY Gao, F Gu, ZY Wang, JR Stach, EA Zhou, GW AF Yin, Qiyue Gao, Fan Gu, Zhiyong Wang, Jirui Stach, Eric A. Zhou, Guangwen TI Interface dynamics in one-dimensional nanoscale Cu/Sn couples SO ACTA MATERIALIA LA English DT Article DE Cu-Sn; Diffusion; Cu6Sn5; Cu3Sn; Interface; Transmission electron microscopy ID ELECTRONICS; NANOWIRES; STABILITY; SYSTEMS; SOLDER; FILMS AB The isothermal metallurgical reaction in two-segmented Cu-Sn nanowires results in the formation of a Sn/Cu6Sn5/Cu3Sn/Cu sandwich structure. In-situ transmission electron microscopy is used to study how Cu6Sn5/Sn and Cu/Cu3Sn interfaces propagate and change shape during the intermetallic compound growth. The Cu6Sn5/Sn interface is observed to evolve from an inclined configuration to a vertical, edge on configuration with the propagation of the Cu6Sn5 phase towards the Sn segment. The Cu/Cu3(S)n interface also becomes less inclined as it propagates toward the Cu segment. This interface evolution is driven by the minimization of the interface energy associated with minimizing the interface area associated with the edge-on interface. The Kirkendall void growth induces the breakage of the Cu segment and results in the Cu3Sn -> Cu6Sn5 transformation with the final Sn/Cu6Sn5/void/Cu sandwich structure. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Yin, Qiyue; Zhou, Guangwen] SUNY Binghamton, Dept Mech Engn, Binghamton, NY 13902 USA. [Yin, Qiyue; Zhou, Guangwen] SUNY Binghamton, Mat Sci & Engn Program, Binghamton, NY 13902 USA. [Gao, Fan; Gu, Zhiyong; Wang, Jirui] Univ Massachusetts, Dept Chem Engn, Lowell, MA 01854 USA. [Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Zhou, GW (reprint author), SUNY Binghamton, Dept Mech Engn, Binghamton, NY 13902 USA.; Zhou, GW (reprint author), SUNY Binghamton, Mat Sci & Engn Program, Binghamton, NY 13902 USA. EM gzhou@binghamton.edu FU National Science Foundation under NSF Collaborative Research Award Grant [CMMI-1233806]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0012704] FX This work was supported by the National Science Foundation under NSF Collaborative Research Award Grant CMMI-1233806. Research carried out in part at the Center for Functional Nano materials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704. NR 26 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD FEB 15 PY 2017 VL 125 BP 136 EP 144 DI 10.1016/j.actamat.2016.11.051 PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EK8VA UT WOS:000394201500012 ER PT J AU Zhao, SJ Velisa, G Xue, HZ Bei, HB Weber, WJ Zhang, YW AF Zhao, Shijun Velisa, Gihan Xue, Haizhou Bei, Hongbin Weber, William J. Zhang, Yanwen TI Suppression of vacancy cluster growth in concentrated solid solution alloys SO ACTA MATERIALIA LA English DT Article DE Molecular dynamics simulations; Ion irradiation; Concentrated solid-solution alloys; Ni-based alloys; Vacancy cluster; Stacking fault tetrahedron ID STACKING-FAULT TETRAHEDRA; ENERGY-DISSIPATION; CHEMICAL DISORDER; DEFECT EVOLUTION; QUENCHED GOLD; COPPER; NI; CU; DISLOCATIONS; IRRADIATION AB Large vacancy clusters, such as stacking-fault tetrahedra, are detrimental vacancy-type defects in ion irradiated structural alloys. Suppression of vacancy cluster formation and growth is highly desirable to improve the irradiation tolerance of these materials. In this work, we demonstrate that vacancy cluster growth can be inhibited in concentrated solid solution alloys by modifying cluster migration pathways and diffusion kinetics. The alloying effects of Fe and Cr on the migration of vacancy clusters in Ni concentrated alloys are investigated by molecular dynamics simulations and ion irradiation experiment. While the diffusion coefficients of small vacancy clusters in Ni-based binary and ternary solid solution alloys are higher than in pure Ni, they become lower for large clusters. This observation suggests that large clusters can easily migrate and grow to very large sizes in pure Ni. In contrast, cluster growth is suppressed in solid solution alloys owing to the limited mobility of large vacancy clusters. The differences in cluster sizes and mobilities in Ni and in solid solution alloys are consistent with the results from ion irradiation experiments. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Zhao, Shijun; Velisa, Gihan; Bei, Hongbin; Weber, William J.; Zhang, Yanwen] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Xue, Haizhou; Weber, William J.; Zhang, Yanwen] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Zhao, SJ; Zhang, YW (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM zhaos@ornl.gov; zhangy1@ornl.gov OI Bei, Hongbin/0000-0003-0283-7990 FU Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences; University of Tennessee Governor's Chair program FX This work was supported as part of the Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. HX was supported by the University of Tennessee Governor's Chair program. Ion beam work was performed at the University of Tennessee-Oak Ridge National Laboratory Ion Beam Materials Laboratory (IBML) located on the campus of the University of Tennessee, Knoxville. NR 34 TC 0 Z9 0 U1 0 U2 0 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD FEB 15 PY 2017 VL 125 BP 231 EP 237 DI 10.1016/j.actamat.2016.11.050 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EK8VA UT WOS:000394201500022 ER PT J AU Rementeria, R Poplawsky, JD Aranda, MM Guo, W Jimenez, JA Garcia-Mateo, C Caballero, FG AF Rementeria, Rosalia Poplawsky, Jonathan D. Aranda, Maria M. Guo, Wei Jimenez, Jose A. Garcia-Mateo, Carlos Caballero, Francisca G. TI Carbon concentration measurements by atom probe tomography in the ferritic phase of high-silicon steels SO ACTA MATERIALIA LA English DT Article DE Bainitic steel; Nanostructure; Tetragonal distortion; Atom probe tomography (APT); X-ray diffraction (XRD) ID TRANSMISSION ELECTRON-MICROSCOPY; SEVERE PLASTIC-DEFORMATION; IRON-NITROGEN MARTENSITES; BAINITIC FERRITE; PEARLITIC STEELS; CEMENTITE DISSOLUTION; TRANSFORMATION; SUPERSATURATION; STRAIN; MN AB Recent studies using atom probe tomography (APT) show that bainitic ferrite formed at low temperature contains more carbon than what is consistent with the paraequilibrium phase diagram. However, nanocrystalline bainitic ferrite exhibits a non-homogeneous distribution of carbon atoms in arrangements with specific compositions, i.e. Cottrell atmospheres, carbon clusters, and carbides, in most cases with a size of a few nanometers. The ferrite volume within a single platelet that is free of these carbon enriched regions is extremely small. Proximity histograms can be compromised on the ferrite side, and a great deal of care should be taken to estimate the carbon content in regions of bainitic ferrite free from carbon agglomeration. For this purpose, APT measurements were first validated for the ferritic phase in a pearlitic sample and further performed for the bainitic ferrite matrix in high-silicon steels isothermally transformed between 200 degrees C and 350 degrees C. Additionally, results were compared with the carbon concentration values derived from X-ray diffraction (XRD) analyses considering a tetragonal lattice and previous APT studies. The present results reveal a strong disagreement between the carbon content values in the bainitic ferrite matrix as obtained by APT and those derived from XRD measurements. Those differences have been attributed to the development of carbon-clustered regions with an increased tetragonality in a carbon-depleted matrix. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Rementeria, Rosalia; Aranda, Maria M.; Jimenez, Jose A.; Garcia-Mateo, Carlos; Caballero, Francisca G.] CSIC, Spanish Natl Ctr Met Res CENIM, Dept Met Phys, Avda Gregorio Amo 8, E-28040 Madrid, Spain. [Poplawsky, Jonathan D.; Guo, Wei] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, POB 2008, Oak Ridge, TN 37831 USA. RP Caballero, FG (reprint author), CSIC, Spanish Natl Ctr Met Res CENIM, Dept Met Phys, Avda Gregorio Amo 8, E-28040 Madrid, Spain. EM fgc@cenim.csic.es FU Research Fund for Coal and Steel [RFSR-CT- 2014-00019] FX The authors gratefully acknowledge the support of the Research Fund for Coal and Steel for funding this research under the Contract RFSR-CT- 2014-00019. NR 66 TC 0 Z9 0 U1 2 U2 2 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD FEB 15 PY 2017 VL 125 BP 359 EP 368 DI 10.1016/j.actamat.2016.12.013 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EK8VA UT WOS:000394201500036 ER PT J AU Yuan, Y Wu, Y Tong, X Zhang, H Wang, H Liu, XJ Ma, L Suo, HL Lu, ZP AF Yuan, Y. Wu, Y. Tong, X. Zhang, H. Wang, H. Liu, X. J. Ma, L. Suo, H. L. Lu, Z. P. TI Rare-earth high-entropy alloys with giant magnetocaloric effect SO ACTA MATERIALIA LA English DT Article ID BULK METALLIC-GLASS; MAGNETIC REFRIGERATION; MULTICOMPONENT ALLOYS; TEMPERATURE-RANGE; ROOM-TEMPERATURE; PHASE-STABILITY; SOLID-SOLUTION AB In this paper, we report the development of rare-earth high-entropy alloys (RE-HEA) with multiple principle elements randomly distributed on a single hexagonal close-packed (HCP) lattice. Our work demonstrated that it is the entropy, rather than other atomic factors such as enthalpy, atomic size and electronegativity, that dictates phase formation in the current rare-earth alloy system. The high configuration entropy stabilized the crystalline structure from phase transformation during cooling, whereas a second-order magnetic phase transition occurred at its Neel temperature. The quinary RE-HEA exhibited a small magnetic hysteresis and the largest refrigerant capacity (about 627 J kg(-1) at the 5 T magnetic field) reported to date, along with respectable mechanical properties. Our analysis indicates that the strong chemical disorder resulted from the high configuration entropy makes magnetic ordering in the HEA difficult, thus giving rise to a sluggish magnetic phase transition and enhanced magneto caloric effect. Our findings evidenced that RE-HEAs have great potential to be used as magnetic refrigerants and the alloy-design concept of HEAs can be employed to develop novel high-performance magnetocaloric materials. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Yuan, Y.; Wu, Y.; Wang, H.; Liu, X. J.; Lu, Z. P.] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. [Tong, X.] Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN 37831 USA. [Tong, X.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Zhang, H.] Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China. [Ma, L.; Suo, H. L.] Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China. RP Wu, Y; Lu, ZP (reprint author), Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. EM wuyuan@ustb.edu.cn; luzp@ustb.edu.cn RI Lu, Zhao-Ping/A-2718-2009 FU National Natural Science Foundation of China [51531001, 51671018, 51422101, 51371003, 51271212]; 111 Project [B07003]; International S&T Cooperation Program of China [2015DFG52600]; Program for Changjiang Scholars and Innovative Research Team in University [IRT_14R05]; Fundamental Research Fund for the Central Universities [FRF-TP-15-004C1]; Top Notch Young Talents Program; Scientific User Facilities Division, Office of Basic Energy Sciences, United States Department of Energy; US Department of Energy (DOE) [DE-AC05-00OR22725] FX This research was supported by National Natural Science Foundation of China (Nos. 51531001, 51671018, 51422101, 51371003 and 51271212), 111 Project (B07003), International S&T Cooperation Program of China (2015DFG52600) and Program for Changjiang Scholars and Innovative Research Team in University (IRT_14R05). YW acknowledges the financial support from the Top Notch Young Talents Program and Fundamental Research Fund for the Central Universities (Nos. FRF-TP-15-004C1). The work of Tong was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, United States Department of Energy. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the US Department of Energy (DOE) under contract no. DE-AC05-00OR22725. NR 38 TC 0 Z9 0 U1 12 U2 12 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD FEB 15 PY 2017 VL 125 BP 481 EP 489 DI 10.1016/j.actamat.2016.12.021 PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EK8VA UT WOS:000394201500048 ER PT J AU Xue, DZ Xue, DQ Yuan, RH Zhou, YM Balachandran, PV Ding, XD Sun, J Lookman, T AF Xue, Dezhen Xue, Deqing Yuan, Ruihao Zhou, Yumei Balachandran, Prasanna V. Ding, Xiangdong Sun, Jun Lookman, Turab TI An informatics approach to transformation temperatures of NiTi-based shape memory alloys SO ACTA MATERIALIA LA English DT Article DE Material informatics; Machine learning; Regression; Shape memory alloys; Transformation temperature ID ACCELERATED SEARCH; ATOMS; RECOGNITION; HYSTERESIS; ELECTRONS; TUTORIAL; SCIENCE; DESIGN AB The martensitic transformation serves as the basis for applications of shape memory alloys (SMAs). The ability to make rapid and accurate predictions of the transformation temperature of SMAs is therefore of much practical importance. In this study, we demonstrate that a statistical learning approach using three features or material descriptors related to the chemical bonding and atomic radii of the elements in the alloys, provides a means to predict transformation temperatures. Together with an adaptive design framework, we show that iteratively learning and improving the statistical model can accelerate the search for SMAs with targeted transformation temperatures. The possible mechanisms underlying the dependence of the transformation temperature on these features is discussed based on a Landau-type phenomenological model. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Xue, Dezhen; Xue, Deqing; Yuan, Ruihao; Zhou, Yumei; Ding, Xiangdong; Sun, Jun] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. [Xue, Dezhen; Balachandran, Prasanna V.; Lookman, Turab] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Xue, DZ (reprint author), Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China.; Xue, DZ; Lookman, T (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM xuedezhen@xjtu.edu.cn; txl@lanl.gov FU National Basic Research Program of China [2012CB619401]; National Natural Science Foundation of China [51571156, 51321003, 51302209, 51431007, 51320105014]; Program for Changing Scholars and Innovative Research Team in University [IRT13034]; Laboratory Directed Research and Development (LDRD) program at Los Alamos National Laboratory [20140013DR] FX The authors gratefully acknowledge the support of National Basic Research Program of China (Grant No. 2012CB619401), the National Natural Science Foundation of China (Grant Nos. 51571156, 51321003, 51302209, 51431007, and 51320105014), and Program for Changing Scholars and Innovative Research Team in University (IRT13034). We thank Prof. Xiaobing Ren for stimulating discussions. D.Z.X., P.V.B. and T. L are grateful to the Laboratory Directed Research and Development (LDRD) program at Los Alamos National Laboratory (project #20140013DR) for support. NR 36 TC 0 Z9 0 U1 3 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD FEB 15 PY 2017 VL 125 BP 532 EP 541 DI 10.1016/j.actamat.2016.12.009 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EK8VA UT WOS:000394201500054 ER PT J AU McNeil, A Lee, ES Jonsson, JC AF McNeil, Andrew Lee, Eleanor S. Jonsson, Jacob C. TI Daylight performance of a microstructured prismatic window film in deep open plan offices SO BUILDING AND ENVIRONMENT LA English DT Article DE Daylighting; Prismatic film; Microstructured film; Bidirectional scattering distribution; function; Complex fenestration systems ID COMPLEX FENESTRATION SYSTEMS; SCATTERING DISTRIBUTION-FUNCTIONS AB Daylight redirecting systems with vertical windows have the potential to offset lighting energy use in deep perimeter zones. A microstructured prismatic film designed for such use was characterized using goniophotometric measurements and ray tracing simulations. The synthetically-generated bidirectional scattering distribution function (BSDF) data were shown to have good agreement with limited measured data for normal incident angles (0-60 degrees). Measured data indicated that the prismatic film was most efficient when vertical angles of incidence were between 18 and 35 and within 45 of normal incidence to the plane of the window so maximum energy savings across the full depth of the zone occurred over the equinox to winter solstice period. Annual lighting energy use and visual comfort in a deep open plan office zone were evaluated using the Radiance three-phase method in several climates and for south and east-facing window orientations. Lighting energy savings were 39-43% for a 12 m (40 ft) deep south-facing perimeter zone compared to the same zone with no lighting controls. The prismatic film with and without a diffuser controlled glare for views parallel to the window but produced glare for seated viewpoints looking toward the window. At mature market costs, the system was projected to have a simple payback of 2-6 years. Technical challenges encountered throughout the evaluation led to improvements in measurement and modeling tools and stressed the importance of having accurate input data for product development. Published by Elsevier Ltd. C1 [McNeil, Andrew; Lee, Eleanor S.; Jonsson, Jacob C.] Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, Energy Technol Area, Mailstop 90-3111,1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Lee, ES (reprint author), Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, Energy Technol Area, Mailstop 90-3111,1 Cyclotron Rd, Berkeley, CA 94720 USA. EM eslee@lbl.gov FU Building Technologies Program of the U.S. Department of Energy [DE-AC02-05CH11231]; California Energy Commission through its Public Interest Energy Research (PIER) Program; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-ACO2-05CH11231] FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Building Technologies Program of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and by the California Energy Commission through its Public Interest Energy Research (PIER) Program on behalf of the citizens of California.; This research used the Lawrencium computational cluster resource provided by the IT Division at the Lawrence Berkeley National Laboratory (supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-ACO2-05CH11231). NR 48 TC 0 Z9 0 U1 0 U2 0 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-1323 EI 1873-684X J9 BUILD ENVIRON JI Build. Environ. PD FEB 15 PY 2017 VL 113 BP 280 EP 297 DI 10.101611/J.buildenv.2016.07.019 PG 18 WC Construction & Building Technology; Engineering, Environmental; Engineering, Civil SC Construction & Building Technology; Engineering GA EN9BU UT WOS:000396296500022 ER PT J AU Sissoko, D Keita, M Diallo, B Aliabadi, N Fitter, DL Dahl, BA Bore, JA Koundouno, FR Singethan, K Meisel, S Enkirch, T Mazzarelli, A Amburgey, V Faye, O Sall, AA Magassouba, N Carroll, MW Anglaret, X Malvy, D Formenty, P Aylward, RB Keita, S Djingarey, MH Loman, NJ Gunther, S Duraffour, S AF Sissoko, Daouda Keita, Mory Diallo, Boubacar Aliabadi, Negar Fitter, David L. Dahl, Benjamin A. Bore, Joseph Akoi Koundouno, Fara Raymond Singethan, Katrin Meisel, Sarah Enkirch, Theresa Mazzarelli, Antonio Amburgey, Victoria Faye, Ousmane Sall, Amadou Alpha Magassouba, N'Faly Carroll, Miles W. Anglaret, Xavier Malvy, Denis Formenty, Pierre Aylward, Raymond Bruce Keita, Sakoba Djingarey, Mamoudou Harouna Loman, Nicholas J. Guenther, Stephan Duraffour, Sophie TI Ebola Virus Persistence in Breast Milk After No Reported Illness: A Likely Source of Virus Transmission From Mother to Child SO CLINICAL INFECTIOUS DISEASES LA English DT Article DE Ebola virus; mother-to-child transmission; real-time sequencing; breast milk; asymptomatic carriage ID FLUIDS AB A 9-month-old infant died from Ebola virus (EBOV) disease with unknown epidemiological link. While her parents did not report previous illness, laboratory investigations revealed persisting EBOV RNA in the mother's breast milk and the father's seminal fluid. Genomic analysis strongly suggests EBOV transmission to the child through breastfeeding. C1 [Sissoko, Daouda; Anglaret, Xavier; Malvy, Denis] Bordeaux Univ, INSERM, U1219, Bordeaux, France. [Sissoko, Daouda] Bordeaux Univ Hosp, Bordeaux, France. [Keita, Mory; Djingarey, Mamoudou Harouna] WHO, Conakry, Guinea. [Aliabadi, Negar; Fitter, David L.; Dahl, Benjamin A.] Ctr Dis Control & Prevent, Atlanta, GA USA. [Bore, Joseph Akoi; Koundouno, Fara Raymond; Singethan, Katrin; Meisel, Sarah; Enkirch, Theresa; Mazzarelli, Antonio; Carroll, Miles W.; Duraffour, Sophie] European Mobile Lab Consortium, Hamburg, Germany. [Bore, Joseph Akoi; Koundouno, Fara Raymond] Minist Hlth, Conakry, Guinea. [Singethan, Katrin] Tech Univ Munich, Inst Virol, Helmholtz Zentrum Munchen, Munich, Germany. [Meisel, Sarah; Guenther, Stephan; Duraffour, Sophie] Bernhard Nocht Inst Trop Med, Bernhard Nocht Str 74, D-20359 Hamburg, Germany. [Enkirch, Theresa] Paul Ehrlich Inst, Div Vet Med, Langen, Germany. [Mazzarelli, Antonio; Aylward, Raymond Bruce] Natl Inst Infect Dis L Spallanzani, Rome, Italy. [Amburgey, Victoria] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Amburgey, Victoria] Ratoma Ebola Diagnost Ctr, Conakry, Guinea. [Faye, Ousmane; Sall, Amadou Alpha] Inst Pasteur, Dakar, Senegal. [Magassouba, N'Faly] Univ Gamal Abdel Nasser Conakry, Lab Fievres Hemorrag Guinee, Conakry, Guinea. [Carroll, Miles W.] Publ Hlth England, Salisbury, Wilts, England. [Carroll, Miles W.] Univ Southampton, South Gen Hosp, Southampton, Hants, England. [Anglaret, Xavier] Treichville Univ Hosp, ANRS Res Site, PAC CI, Abidjan, Cote Ivoire. [Formenty, Pierre] WHO, Geneva, Switzerland. [Loman, Nicholas J.] Univ Birmingham, Inst Microbiol & Infect, Birmingham, W Midlands, England. RP Duraffour, S (reprint author), Bernhard Nocht Inst Trop Med, Bernhard Nocht Str 74, D-20359 Hamburg, Germany. EM sophieduraffour@yahoo.fr FU European Union [666100, 666092]; Directorate-General for International Cooperation and Development [IFS/2011/272372]; French Institute of Health and Medical Research (INSERM) [C15-101] FX This work was carried out in the context of the projects EVIDENT (Ebola virus disease: correlates of protection, determinants of outcome, and clinical management) and REACTION! that received funding from the European Union's Horizon 2020 research and innovation program (grant agreements 666100 to S. G. and 666092 to D. M., respectively), and in the context of service contract IFS/2011/272372 (to S. G.) funded by the Directorate-General for International Cooperation and Development. The study was further supported by the French Institute of Health and Medical Research (INSERM) to D. S. (grant number C15-101). NR 12 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS INC PI CARY PA JOURNALS DEPT, 2001 EVANS RD, CARY, NC 27513 USA SN 1058-4838 EI 1537-6591 J9 CLIN INFECT DIS JI Clin. Infect. Dis. PD FEB 15 PY 2017 VL 64 IS 4 BP 513 EP 516 DI 10.1093/cid/ciw793 PG 4 WC Immunology; Infectious Diseases; Microbiology SC Immunology; Infectious Diseases; Microbiology GA EP3SB UT WOS:000397300900026 ER PT J AU Zhang, XD Sun, AY Duncan, IJ Vesselinov, VV AF Zhang, Xiaodong Sun, Alexander Y. Duncan, Ian J. Vesselinov, Velimir V. TI Two-Stage Fracturing Wastewater Management in Shale Gas Development SO INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH LA English DT Article ID SUPPLY CHAIN DESIGN; PROGRAMMING APPROACH; MILFP MODEL; UNCERTAINTY; OPERATIONS; ALGORITHMS AB Management of shale gas wastewater treatment, disposal, and reuse has become a significant environmental challenge, driven by an ongoing boom in development of U.S. shale gas reservoirs. Systems-analysis based decision support is helpful for effective management of wastewater, and provision of cost-effective decision alternatives from a whole-system perspective. Uncertainties are inherent in many modeling parameters, affecting the generated decisions. In order to effectively deal with the recourse issue in decision making, in this work a two-stage stochastic fracturing wastewater management model, named TSWM, is developed to provide decision support for wastewater management planning in shale plays. Using the TSWM model, probabilistic and nonprobabilistic uncertainties are effectively handled. The TSWM model provides flexibility in generating shale gas wastewater management strategies, in which the first-stage decision predefined by decision makers before uncertainties are unfolded is corrected in the second stage to achieve the whole-system's optimality. Application of the TSWM model to a comprehensive synthetic example demonstrates its practical applicability and feasibility. Optimal results are generated for allowable wastewater quantities, excess wastewater, and capacity expansions of hazardous wastewater treatment plants to achieve the minimized total system cost. The obtained interval solutions encompass both optimistic and conservative decisions. Trade-offs between economic and environmental objectives are made depending on decision makers' knowledge and judgment, as well as site-specific information. The proposed model is helpful in forming informed decisions for wastewater management associated with shale gas development. C1 [Zhang, Xiaodong; Vesselinov, Velimir V.] Los Alamos Natl Lab, Earth & Environm Sci, EES-16, Los Alamos, NM 87545 USA. [Sun, Alexander Y.; Duncan, Ian J.] Univ Texas Austin, Bureau Econ Geol, Jackson Sch Geosci, Austin, TX 78713 USA. RP Zhang, XD (reprint author), Los Alamos Natl Lab, Earth & Environm Sci, EES-16, Los Alamos, NM 87545 USA. EM gerryzxd@gmail.com FU Director's Postdoctoral Fellowship at Los Alamos National Laboratory; DiaMonD project (An Integrated Multifaceted Approach to Mathematics at the Interfaces of Data, Models, and Decisions, U.S. Department of Energy Office of Science) [11145687]; Cynthia and George Mitchell Foundation FX X.Z. was supported by the Director's Postdoctoral Fellowship at Los Alamos National Laboratory. V.V.V. was supported by the DiaMonD project (An Integrated Multifaceted Approach to Mathematics at the Interfaces of Data, Models, and Decisions, U.S. Department of Energy Office of Science, Grant no. 11145687). I.J.D. was supported by a grant from the Cynthia and George Mitchell Foundation. The authors are thankful to the Editor-in-Chief, Associate Editor, and anonymous reviewers for their insightful comments, which have significantly contributed to improving the manuscript. NR 33 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0888-5885 J9 IND ENG CHEM RES JI Ind. Eng. Chem. Res. PD FEB 15 PY 2017 VL 56 IS 6 BP 1570 EP 1579 DI 10.1021/acs.iecr.6b03971 PG 10 WC Engineering, Chemical SC Engineering GA EL2WV UT WOS:000394482100021 ER PT J AU Wu, T Feng, XH Eisaidi, SK Thallapally, PK Carreon, MA AF Wu, Ting Feng, Xuhui Eisaidi, Sameh K. Thallapally, Praveen K. Carreon, Moises A. TI Zeolitic Imidazolate Framework-8 (ZIF-8) Membranes for Kr/Xe Separation SO INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH LA English DT Article ID METAL-ORGANIC FRAMEWORKS; IN-SITU SYNTHESIS; NOBLE-GASES; ADSORPTION; XENON; KR; XE; KRYPTON; FORMATE; FILMS AB Herein, we demonstrate that a prototypical type of metal organic framework, zeolitic imidazolate framework-8 (ZIF-8), in membrane form, can effectively separate Kr/Xe gas mixtures at industrially relevant compositions. The best membranes separated Kr/Xe mixtures with average Kr permeances as high as 1.5 x 10(-8) +/- 0.2 mol/m(2) s Pa and average separation selectivities of 14.2 +/- 1.9 for molar feed compositions corresponding to Kr/Xe ratio encountered typically in air. Molecular sieving, competitive adsorption, and differences in diffusivities were identified as the prevailing separation mechanisms. These membranes potentially represent a less-energy-intensive alternative to cryogenic distillation, which is the benchmark technology used to separate this challenging gas mixture. To our best knowledge, this is the first example of any metal organic membrane composition displaying separation ability for Kr/Xe gas mixtures. C1 [Wu, Ting; Feng, Xuhui; Carreon, Moises A.] Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA. [Eisaidi, Sameh K.; Thallapally, Praveen K.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. RP Carreon, MA (reprint author), Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA.; Thallapally, PK (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM Praveen.Thallapally@pnnl.gov; mcarreon@mines.edu FU Department of Energy (DOE) Nuclear Energy University Program (NEUP) [DE-NE0008429] FX We gratefully thank the Department of Energy (DOE) Nuclear Energy University Program (NEUP), under Grant No. DE-NE0008429 for the financial support of this work. NR 33 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0888-5885 J9 IND ENG CHEM RES JI Ind. Eng. Chem. Res. PD FEB 15 PY 2017 VL 56 IS 6 BP 1682 EP 1686 DI 10.1021/acs.iecr.6b04868 PG 5 WC Engineering, Chemical SC Engineering GA EL2WV UT WOS:000394482100031 ER PT J AU Tanizaki, Y Tachibana, M AF Tanizaki, Yuya Tachibana, Motoi TI Multi-flavor massless QED(2) at finite densities via Lefschetz thimbles SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Field Theories in Lower Dimensions; Integrable Field Theories; Lattice Quantum Field Theory; Lattice QCD ID SIGN PROBLEM; LATTICE QCD; GAUGE-INVARIANCE; SCHWINGER MODEL; POLYAKOV LOOP; MATRIX MODELS; DENSE QCD; SIMULATION; TEMPERATURE; INTEGRALS AB We consider multi-flavor massless (1 + 1)-dimensional QED with chemical potentials at finite spatial length and the zero-temperature limit. Its sign problem is solved using the mean-field calculation with complex saddle points. C1 [Tanizaki, Yuya] RIKEN BNL Res Ctr, Brookhaven Natl Lab, Upton, NY 11973 USA. [Tachibana, Motoi] Saga Univ, Dept Phys, Saga 8408502, Japan. RP Tanizaki, Y (reprint author), RIKEN BNL Res Ctr, Brookhaven Natl Lab, Upton, NY 11973 USA. EM yuya.tanizaki@riken.jp; motoi@cc.saga-u.ac.jp FU Special Postdoctoral Researchers program of RIKEN; JSPS [16K05357] FX Y.T. is financially supported by Special Postdoctoral Researchers program of RIKEN. M.T. is supported in part by the JSPS Grant-in-Aid for Scientific Research, Grant No.16K05357. NR 96 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 15 PY 2017 IS 2 AR 081 DI 10.1007/JHEP02(2017)081 PG 24 WC Physics, Particles & Fields SC Physics GA EL4DB UT WOS:000394570800002 ER PT J AU Finnell, J AF Finnell, Joshua TI The World To Come SO LIBRARY JOURNAL LA English DT Book Review C1 [Finnell, Joshua] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Finnell, J (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87544 USA. NR 1 TC 0 Z9 0 U1 0 U2 0 PU REED BUSINESS INFORMATION PI NEW YORK PA 360 PARK AVENUE SOUTH, NEW YORK, NY 10010 USA SN 0363-0277 J9 LIBR J JI Libr. J. PD FEB 15 PY 2017 VL 142 IS 3 BP 85 EP 85 PG 1 WC Information Science & Library Science SC Information Science & Library Science GA EK8VC UT WOS:000394201700110 ER PT J AU Uphoff, H AF Uphoff, Heidi TI Heart of the Machine: Our Future in a World of Artificial Emotional Intelligence SO LIBRARY JOURNAL LA English DT Book Review C1 [Uphoff, Heidi] Sandia Natl Labs, Livermore, CA 94550 USA. RP Uphoff, H (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. NR 1 TC 0 Z9 0 U1 0 U2 0 PU REED BUSINESS INFORMATION PI NEW YORK PA 360 PARK AVENUE SOUTH, NEW YORK, NY 10010 USA SN 0363-0277 J9 LIBR J JI Libr. J. PD FEB 15 PY 2017 VL 142 IS 3 BP 108 EP 108 PG 1 WC Information Science & Library Science SC Information Science & Library Science GA EK8VC UT WOS:000394201700204 ER PT J AU Reichhardt, CJO Wang, YL Xiao, ZL Kwok, WK Ray, D Reichhardt, C Janko, B AF Reichhardt, C. J. Olson Wang, Y. L. Xiao, Z. L. Kwok, W. K. Ray, D. Reichhardt, C. Janko, B. TI Pinning, flux diodes and ratchets for vortices interacting with conformal pinning arrays SO PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS LA English DT Article DE Superconducting vortex; Conformal pinning; Ratchet ID MAGNETIC-FLUX; SUPERCONDUCTING FILMS; DYNAMICS; LATTICES; DEFECTS; DENSITY; NOISE AB A conformal pinning array can be created by conformally transforming a uniform triangular pinning lattice to produce a new structure in which the six-fold ordering of the original lattice is conserved but where there is a spatial gradient in the density of pinning sites. Here we examine several aspects of vortices interacting with conformal pinning arrays and how they can be used to create a flux flow diode effect for driving vortices in different directions across the arrays. Under the application of an ac drive, a pronounced vortex ratchet effect occurs where the vortices flow in the easy direction of the array asymmetry. When the ac drive is applied perpendicular to the asymmetry direction of the array, it is possible to realize a transverse vortex ratchet effect where there is a generation of a dc flow of vortices perpendicular to the ac drive due to the creation of a noise correlation ratchet by the plastic motion of the vortices. We also examine vortex transport in experiments and compare the pinning effectiveness of conformal arrays to uniform triangular pinning arrays. We find that a triangular array generally pins the vortices more effectively at the first matching field and below, while the conformal array is more effective at higher fields where interstitial vortex flow occurs. (C) 2016 Elsevier B.V. All rights reserved. C1 [Reichhardt, C. J. Olson; Ray, D.; Reichhardt, C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Reichhardt, C. J. Olson; Ray, D.; Reichhardt, C.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Wang, Y. L.; Janko, B.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Wang, Y. L.; Xiao, Z. L.; Kwok, W. K.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Xiao, Z. L.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. RP Reichhardt, CJO (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Reichhardt, CJO (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. EM cjrx@lanl.gov; ylwang@anl.gov; xiao@anl.gov; wkwok@anl.gov; rayd@lanl.gov; reichhardt@lanl.gov; bjanko@nd.edu FU NNSA of the U.S. DoE at LANL [DE-AC52-06NA25396] FX This work was carried out under the auspices of the NNSA of the U.S. DoE at LANL under Contract no. DE-AC52-06NA25396. NR 52 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0921-4534 EI 1873-2143 J9 PHYSICA C JI Physica C PD FEB 15 PY 2017 VL 533 BP 148 EP 153 DI 10.1016/j.physc.2016.05.024 PG 6 WC Physics, Applied SC Physics GA EN4CA UT WOS:000395954100024 ER PT J AU Nys, J Mathieu, V Fernandez-Ramirez, C Blin, ANH Jackura, A Mikhasenko, M Pilloni, A Szczepaniak, AP Fox, G Ryckebusch, J AF Nys, J. Mathieu, V. Fernandez-Ramirez, C. Hiller Blin, A. N. Jackura, A. Mikhasenko, M. Pilloni, A. Szczepaniak, A. P. Fox, G. Ryckebusch, J. CA Joint Phys Anal Ctr TI Finite-energy sum rules in eta photoproduction off a nucleon SO PHYSICAL REVIEW D LA English DT Article ID REGGE-POLES; HELICITY AMPLITUDES; KINEMATIC SINGULARITIES; MESON PHOTOPRODUCTION; QUARK-MODEL; C =-1; PION; FACTORIZATION; SCATTERING; EXCHANGE AB The reaction gamma N -> eta N is studied in the high-energy regime (with photon lab energies E gamma(lab) > 4 GeV) using information from the resonance region through the use of finite-energy sum rules. We illustrate how analyticity allows one to map the t dependence of the unknown Regge residue functions. We provide predictions for the energy dependence of the beam asymmetry at high energies. C1 [Nys, J.; Ryckebusch, J.] Univ Ghent, Dept Phys & Astron, B-9000 Ghent, Belgium. [Mathieu, V.; Hiller Blin, A. N.; Jackura, A.; Szczepaniak, A. P.] Indiana Univ, Ctr Explorat Energy & Matter, Bloomington, IN 47403 USA. [Mathieu, V.; Jackura, A.; Szczepaniak, A. P.] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA. [Fernandez-Ramirez, C.] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Ciudad De Mexico 04510, Mexico. [Hiller Blin, A. N.] Univ Valencia, CSIC, Inst Invest Paterna, Dept Fis Teor,Ctr Mixto, E-46071 Valencia, Spain. [Hiller Blin, A. N.] Univ Valencia, CSIC, Inst Invest Paterna, IFIC,Ctr Mixto, E-46071 Valencia, Spain. [Mikhasenko, M.] Univ Bonn, Helmholtz Inst Strahlen & Kernphys, D-53115 Bonn, Germany. [Pilloni, A.; Szczepaniak, A. P.] Thomas Jefferson Natl Accelerator Facil, Theory Ctr, Newport News, VA 23606 USA. [Fox, G.] Indiana Univ, Sch Informat & Comp, Bloomington, IN 47405 USA. RP Nys, J (reprint author), Univ Ghent, Dept Phys & Astron, B-9000 Ghent, Belgium. EM Jannes.Nys@UGent.be RI Fernandez Ramirez, Cesar/E-9213-2010 OI Fernandez Ramirez, Cesar/0000-0001-8979-5660 FU Research Foundation Flanders (FWO-Flanders); FWO-aspirant; U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC05-06OR23177, DE-FG0287ER40365]; National Science Foundation [PHY-1415459, NSF-PHY-1205019]; IU Collaborative Research Grant; CONACYT (Mexico) [251817]; Spanish Ministerio de Economia y Competitividad (MINECO); European FEDER funds [FIS2014-51948-C2-2-P, SEV-2014-0398] FX The authors would like to thank Dr. Lothar Tiator for providing helpful comments on the manuscript. This work was supported by the Research Foundation Flanders (FWO-Flanders). J. N. was supported as an "FWO-aspirant." This material is based upon work supported in part by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under Contracts No. DE-AC05-06OR23177 and No. DE-FG0287ER40365, the National Science Foundation under Grants No. PHY-1415459 and No. NSF-PHY-1205019, and the IU Collaborative Research Grant. C.F.-R. is supported in part by CONACYT (Mexico) under Grant No. 251817. This work was also supported by the Spanish Ministerio de Economia y Competitividad (MINECO) and European FEDER funds under Contracts No. FIS2014-51948-C2-2-P and No. SEV-2014-0398. NR 69 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 15 PY 2017 VL 95 IS 3 AR 034014 DI 10.1103/PhysRevD.95.034014 PG 20 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EK5CQ UT WOS:000393944900003 ER PT J AU Leonard, EM Laabs, BJC Plummer, MA Kroner, RK Brugger, KA Spiess, VM Refsnider, KA Xia, YD Caffee, MW AF Leonard, Eric M. Laabs, Benjamin J. C. Plummer, Mitchell A. Kroner, Ryan K. Brugger, Keith A. Spiess, Vivian M. Refsnider, Kurt A. Xia, Yidong Caffee, Marc W. TI Late Pleistocene glaciation and deglaciation in the Crestone Peaks area, Colorado Sangre de Cristo Mountains, USA - chronology and paleoclimate SO QUATERNARY SCIENCE REVIEWS LA English DT Article DE Last glacial maximum; Deglaciation; Cosmogenic surface-exposure dating; Glacier modeling; Colorado; Sangre de Cristo Mountains ID SOUTHERN ROCKY-MOUNTAINS; UINTA MOUNTAINS; ICE-FLOW; CLIMATE VARIABILITY; COSMOGENIC NUCLIDES; UNITED-STATES; EXPOSURE AGES; GLACIER; MAXIMUM; PINEDALE AB Cosmogenic Be-10 surface-exposure dating and numerical glacier modeling are used to reconstruct glacial chronology and climate in the Colorado Sangre de Cristo Mountains during the local last glacial maximum (LLGM) and the subsequent deglaciation. Twenty-two surface-exposure ages on moraine boulders and polished-bedrock outcrops in the Willow Creek valley and ten in two adjacent valleys indicate that glaciers were at or near their maxima from similar to 21 ka until 17-16 ka, and then retreated rapidly, nearly deglaciating the Willow Creek valley entirely by similar to 14 ka. Coupled energy/mass-balance and flow modeling of two of the glaciers indicates that, if changing ice extent was driven only by temperature and insolation changes, temperature depressions of 5.0 and 5.1 degrees C from modern conditions, with an uncertainty of approximately +1.5/ 1.0 degrees C, would have sustained the glaciers in mass-balance equilibrium at their LLGM extents. Doubling or halving of modern precipitation during the LLGM would have been associated with 2.7-3.0 degrees C and 6.9-7.0 degrees C temperature depression respectively. Approximately half of the subsequent LLGM to-modern climate change was accomplished by similar to 14 ka. If the rapid main phase of deglaciation between about 16 ka and 14 ka was driven solely by temperature and insolation changes, it would have been associated with a temperature rise of about 2.5 degrees C, at a mean rate of approximately 1.1 degrees C/ky. This new chronology of the last glaciation is generally consistent with others developed recently in the Colorado Rocky Mountains. The numerical modeling, however, suggests a lesser LLGM temperature depression from modern conditions than have most previous studies in Colorado. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Leonard, Eric M.; Kroner, Ryan K.; Spiess, Vivian M.] Colorado Coll, Dept Geol, Colorado Springs, CO 80903 USA. [Laabs, Benjamin J. C.] SUNY Coll Geneseo, Dept Geol Sci, Geneseo, NY 14454 USA. [Plummer, Mitchell A.; Xia, Yidong] Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. [Brugger, Keith A.] Univ Minnesota, Geol Discipline, Morris, MN 56267 USA. [Refsnider, Kurt A.] Prescott Coll, 220 Grove Ave, Prescott, AZ 86301 USA. [Caffee, Marc W.] Purdue Univ, Dept Phys, PRIME Lab, 525 Northwestern Ave, W Lafayette, IN 47907 USA. [Laabs, Benjamin J. C.] North Dakota State Univ, Dept Geosci, Fargo, ND 58108 USA. RP Leonard, EM (reprint author), Colorado Coll, Dept Geol, Colorado Springs, CO 80903 USA. EM eleonard@coloradocollege.edu FU U.S. National Science Foundation [NSF/GLD 1024838, NSF/GLD 1024852]; University of Minnesota, Morris FREF program FX We thank Zach Snyder, Alex Robertson, Ben Mackall, and John Collis for CRN-sampling help in the field, and Laura Best, Elizabeth Huss, Olivia Kaplan, Brendon Quirk, Alec Spears, Doug Steen and Katherine Truong for assistance processing samples in the lab at SUNY Geneseo. Joe Licciardi and Jason Briner provided insight and wisdom to our discussion of 10Be production rates and scaling. We also thank Ann Rowan and an anonymous reviewer for their insightful comments and suggestions. San Isabel and San Juan National Forests allowed us to work and sample in some of their most popular, and spectacular, backcountry areas. Financial support was provided to EML, BJCL, and MAP by the U.S. National Science Foundation [NSF/GLD 1024838 and NSF/GLD 1024852], and to KAB by the University of Minnesota, Morris FREF program. NR 63 TC 0 Z9 0 U1 0 U2 0 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0277-3791 J9 QUATERNARY SCI REV JI Quat. Sci. Rev. PD FEB 15 PY 2017 VL 158 BP 127 EP 144 DI 10.1016/j.quascirev.2016.11.024 PG 18 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA EL2YB UT WOS:000394485500009 ER PT J AU Van Berkel, GJ Kertesz, V AF Van Berkel, Gary J. Kertesz, Vilmos TI Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry SO RAPID COMMUNICATIONS IN MASS SPECTROMETRY LA English DT Article ID SURFACE SAMPLING/IONIZATION; REAL-TIME; OPEN-AIR; SPECTRA; IDENTIFICATION; INSTRUMENTS; MECHANISMS; SIMILARITY; CHEMISTRY; QUALITY AB RationaleAn Open Access-like mass spectrometric platform to fully utilize the simplicity of the manual open port sampling interface for rapid characterization of unprocessed samples by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The in-house developed integrated software with a simple, small and relatively low-cost mass spectrometry system introduced here fills this void. MethodsSoftware was developed to operate the mass spectrometer, to collect and process mass spectrometric data files, to build a database and to classify samples using such a database. These tasks were accomplished via the vendor-provided software libraries. Sample classification based on spectral comparison utilized the spectral contrast angle method. ResultsUsing the developed software platform near real-time sample classification is exemplified using a series of commercially available blue ink rollerball pens and vegetable oils. In the case of the inks, full scan positive and negative ion ESI mass spectra were both used for database generation and sample classification. For the vegetable oils, full scan positive ion mode APCI mass spectra were recorded. The overall accuracy of the employed spectral contrast angle statistical model was 95.3% and 98% in case of the inks and oils, respectively, using leave-one-out cross-validation. ConclusionsThis work illustrates that an open port sampling interface/mass spectrometer combination, with appropriate instrument control and data processing software, is a viable direct liquid extraction sampling and analysis system suitable for the non-expert user and near real-time sample classification via database matching. Published in 2016. This article is a U.S. Government work and is in the public domain in the USA. C1 [Van Berkel, Gary J.; Kertesz, Vilmos] Oak Ridge Natl Lab, Div Chem Sci, Mass Spectrometry & Laser Spect Grp, Oak Ridge, TN 37831 USA. RP Van Berkel, GJ; Kertesz, V (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Mass Spectrometry & Laser Spect Grp, Oak Ridge, TN 37831 USA. EM vanberkelgj@ornl.gov; kerteszv@ornl.gov FU Oak Ridge National Laboratory (ORNL) Technology Transfer License Royalties; U.S. Department of Energy [DE-AC05-00OR22725] FX This work was supported by Oak Ridge National Laboratory (ORNL) Technology Transfer License Royalties. ORNL is managed by UT-Battelle, LLC, for the U.S. Department of Energy. This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).). NR 32 TC 1 Z9 1 U1 0 U2 0 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0951-4198 EI 1097-0231 J9 RAPID COMMUN MASS SP JI Rapid Commun. Mass Spectrom. PD FEB 15 PY 2017 VL 31 IS 3 BP 281 EP 291 DI 10.1002/rcm.7792 PG 11 WC Biochemical Research Methods; Chemistry, Analytical; Spectroscopy SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy GA EL3HU UT WOS:000394511000006 PM 27862458 ER PT J AU Damalanka, VC Kim, Y Kankanamalage, ACG Lushington, GH Mehzabeen, N Battaile, KP Lovell, S Chang, KO Groutas, WC AF Damalanka, Vishnu C. Kim, Yunjeong Kankanamalage, Anushka C. Galasiti Lushington, Gerald H. Mehzabeen, Nurjahan Battaile, Kevin P. Lovell, Scott Chang, Kyeong-Ok Groutas, William C. TI Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease SO EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY LA English DT Article DE Macrocyclic inhibitors; Norovirus; 3CLprotease ID DATA QUALITY; MACROMOLECULAR CRYSTALLOGRAPHY; PHYSICOCHEMICAL PROPERTIES; SUBSTRATE-SPECIFICITY; CELL-PERMEABILITY; NORWALK-VIRUS; UNITED-STATES; GASTROENTERITIS; DISCOVERY; TARGETS AB Norovirus infections have a major impact on public health worldwide, yet there is a current dearth of norovirus-specific therapeutics and prophylactics. This report describes the discovery of a novel class of macrocyclic inhibitors of norovirus 3C-like protease, a cysteine protease that is essential for virus replication. SAR, structural, and biochemical studies were carried out to ascertain the effect of structure on pharmacological activity and permeability. Insights gained from these studies have laid a solid foundation for capitalizing on the therapeutic potential of the series of inhibitors described herein. (C) 2016 Elsevier Masson SAS. All rights reserved. C1 [Damalanka, Vishnu C.; Kankanamalage, Anushka C. Galasiti; Groutas, William C.] Wichita State Univ, Dept Chem, Wichita, KS 67260 USA. [Kim, Yunjeong; Chang, Kyeong-Ok] Kansas State Univ, Dept Diagnost Med & Pathobiol, Coll Vet Med, Manhattan, KS 66506 USA. [Lushington, Gerald H.] LiS Consulting, Lawrence, KS 66046 USA. [Mehzabeen, Nurjahan; Lovell, Scott] Univ Kansas, Prot Struct Lab, Lawrence, KS 66047 USA. [Battaile, Kevin P.] APS Argonne Natl Lab, Hauptman Woodward Med Res Inst, IMCA CAT, Argonne, IL 60439 USA. RP Groutas, WC (reprint author), Wichita State Univ, Dept Chem, Wichita, KS 67260 USA.; Chang, KO (reprint author), Kansas State Univ, Dept Diagnost Med & Pathobiol, Coll Vet Med, Manhattan, KS 66506 USA. EM kchang@vetksu.edu; bill.groutas@wichita.edu FU National Institutes of Health [AI109039]; National Institute of General Medical Sciences [P30GM110761]; National Institutes of Health; companies of the Industrial Macromolecular Crystallography Association through Hauptman Woodward Medical Research Institute; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-ACO2-06CH11357] FX The generous financial support of this work by the National Institutes of Health (AI109039) is gratefully acknowledged. Use of the University of Kansas Protein Structure Laboratory was supported by a grant from the National Institute of General Medical Sciences (P30GM110761) from the National Institutes of Health. Use of the IMCA-CAT beamline 17 -ID at the Advanced Photon Source was supported by the companies of the Industrial Macromolecular Crystallography Association through a contract with Hauptman Woodward Medical Research Institute. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under contract no. DE-ACO2-06CH11357. NR 62 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER PI PARIS PA 23 RUE LINOIS, 75724 PARIS, FRANCE SN 0223-5234 EI 1768-3254 J9 EUR J MED CHEM JI Eur. J. Med. Chem. PD FEB 15 PY 2017 VL 127 BP 41 EP 61 DI 10.1016/j.ejmech.2016.12.033 PG 21 WC Chemistry, Medicinal SC Pharmacology & Pharmacy GA EP1VQ UT WOS:000397172800004 PM 28038326 ER PT J AU Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Asilar, E Bergauer, T Brandstetter, J Brondolin, E Dragicevic, M Ero, J Flechl, M Friedl, M Fruhwirth, R Ghete, VM Hartl, C Hormann, N Hrubec, J Jeitler, M Konig, A Kratschmer, I Liko, D Matsushita, T Mikulec, I Rabady, D Rad, N Rahbaran, B Rohringer, H Schieck, J Strauss, J Treberer-Treberspurg, W Waltenberger, W Wulz, CE Mossolov, V Shumeiko, N Gonzalez, JS Alderweireldt, S De Wolf, EA Janssen, X Knutsson, A Lauwers, J Van De Klundert, M Van Haevermaet, H Van Mechelen, P Van Remortel, N Van Spilbeeck, A Abu Zeid, S Blekman, F D'Hondt, J Daci, N De Bruyn, I Deroover, K Heracleous, N Lowette, S Moortgat, S Moreels, L Olbrechts, A Python, Q Tavernier, S Van Doninck, W Van Mulders, P Van Parijs, I Brun, H Caillol, C Clerbaux, B De Lentdecker, G Delannoy, H Fasanella, G Favart, L Goldouzian, R Grebenyuk, A Karapostoli, G Lenzi, T Leonard, A Luetic, J Maerschalk, T Marinov, A Randle-conde, A Seva, T Vander Velde, C Vanlaer, P Yonamine, R Zenoni, F Zhang, F Cimmino, A Cornelis, T Dobur, D Fagot, A Garcia, G Gul, M Mccartin, J Poyraz, D Salva, S Schofbeck, R Tytgat, M Van Driessche, W Yazgan, E Zaganidis, N Beluffi, C Bondu, O Brochet, S Bruno, G Caudron, A Ceard, L De Visscher, S Delaere, C Delcourt, M Forthomme, L Francois, B Giammanco, A Jafari, A Jez, P Komm, M Lemaitre, V Magitteri, A Mertens, A Musich, M Nuttens, C Piotrzkowski, K Quertenmont, L Selvaggi, M Marono, MV Wertz, S Beliy, N Alda, WL Alves, FL Alves, GA Brito, L Martins, MC Hensel, C Moraes, A Pol, ME Teles, PR Das Chagas, EBB Carvalho, W Chinellato, J Custodio, A Da Costa, EM Da Silveira, GG Damiao, DD Martins, CD De Souza, SF Guativa, LMH Malbouisson, H Figueiredo, DM Herrera, CM Mundim, L Nogima, H Da Silva, WLP Santoro, A Sznajder, A Manganote, EJT Pereira, AV Ahuja, S Bernardes, CA Dogra, S Tomei, TRFP Gregores, EM Mercadante, PG Moon, CS Novaes, SF Padula, SS Abad, DR Vargas, JCR Aleksandrov, A Hadjiiska, R Iaydjiev, P Rodozov, M Stoykova, S Sultanov, G Vutova, M Dimitrov, A Glushkov, I Litov, L Pavlov, B Petkov, P Fang, W Ahmad, M Bian, JG Chen, GM Chen, HS Chen, M Chen, Y Cheng, T Du, R Jiang, CH Leggat, D Liu, Z Romeo, F Shaheen, SM Spiezia, A Tao, J Wang, C Wang, Z Zhang, H Zhao, J Asawatangtrakuldee, C Ban, Y Li, Q Liu, S Mao, Y Qian, SJ Wang, D Xu, Z Avila, C Cabrera, A Sierra, LFC Florez, C Gomez, JP Hernandez, CFG Alvarez, JDR Sanabria, JC Godinovic, N Lelas, D Puljak, I Cipriano, PMR Antunovic, Z Kovac, M Brigljevic, V Ferencek, D Kadija, K Micanovic, S Sudic, L Attikis, A Mavromanolakis, G Mousa, J Nicolaou, C Ptochos, F Razis, PA Rykaczewski, H Finger, M Finger, M Jarrin, EC Abdelalim, AA El-khateeb, E Mahmoud, MA Radi, A Calpas, B Kadastik, M Murumaa, M Perrini, L Raidal, M Tiko, A Veelken, C Eerola, P Pekkanen, J Voutilainen, M 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CA CMC Collaboration TI Search for top quark decays via Higgs-boson-mediated flavor-changing neutral currents in pp collisions at root s=8 TeV SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Flavour Changing Neutral Currents; Hadron-Hadron scattering (experiments); Top physics; Higgs physics ID STANDARD MODEL; WIDTH AB A search is performed for Higgs-boson-mediated flavor-changing neutral currents in the decays of top quarks. The search is based on proton-proton collision data corresponding to an integrated luminosity of 19.7 fb(-1) at a center-of-mass energy of 8 TeV collected with the CMS detector at the LHC. Events in which a top quark pair is produced with one top quark decaying into a charm or up quark and a Higgs boson (H), and the other top quark decaying into a bottom quark and a W boson are selected. The Higgs boson in these events is assumed to subsequently decay into either dibosons or difermions. No signi fi cant excess is observed above the expected standard model background, and an upper limit at the 95% con fi dence level is set on the branching fraction B (t -> Hc) of 0.40% and B (t -> Hu) of 0.55%, where the expected upper limits are 0.43% and 0.40%, respectively. These results correspond to upper limits on the square of the flavor-changing Higgs boson Yukawa couplings vertical bar lambda(H)(tc)vertical bar(2) < 6 . 9 x 10(-3) and vertical bar lambda(H)(tu)vertical bar(2) < 9 . 8 x 10(-3). C1 [Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.] Yerevan Phys Inst, Yerevan, Armenia. [Adam, W.; Asilar, E.; Bergauer, T.; Brandstetter, J.; Brondolin, E.; Dragicevic, M.; Eroe, J.; Flechl, M.; Friedl, M.; Fruehwirth, R.; Ghete, V. 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[Abbrescia, M.; Calabria, C.; Caputo, C.; Colaleo, A.; Creanza, D.; Cristella, L.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Ranieri, A.; Selvaggi, G.; Silvestris, L.; Venditti, R.] Ist Nazl Fis Nucl, Sez Bari, Bari, Italy. [Abbrescia, M.; Calabria, C.; Caputo, C.; Cristella, L.; De Palma, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Radogna, R.; Selvaggi, G.; Venditti, R.] Univ Bari, Bari, Italy. [Creanza, D.; De Filippis, N.; Iaselli, G.; Maggi, G.; Pugliese, G.] Politecn Bari, Bari, Italy. [Abbiendi, G.; Battilana, C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Rossi, A. 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[Fabbri, F.; Benussi, L.; Bianco, S.; Piccolo, D.; Primavera, F.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Calvelli, V.; Ferro, F.; Lo Vetere, M.; Monge, M. R.; Robutti, E.; Tosi, S.] Ist Nazl Fis Nucl, Sez Genova, Genoa, Italy. [Calvelli, V.; Lo Vetere, M.; Monge, M. R.; Tosi, S.] Univ Genoa, Genoa, Italy. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Manzoni, R. A.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Pigazzini, S.; Ragazzi, S.; de Fatis, T. Tabarelli] Ist Nazl Fis Nucl, Sez Milano Bicocca, Milan, Italy. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Ghezzi, A.; Govoni, P.; Manzoni, R. A.; Marzocchi, B.; Paganoni, M.; Pigazzini, S.; Ragazzi, S.; de Fatis, T. Tabarelli] Univ Milano Bicocca, Milan, Italy. [Buontempo, S.; Cavallo, N.; De Nardo, G.; Di Guida, S.; Esposito, M.; Fabozzi, F.; Iorio, A. O. M.; Lanza, G.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Sciacca, C.; Thyssen, F.] Ist Nazl Fis Nucl, Sez Napoli, Naples, Italy. [Esposito, M.; Iorio, A. O. M.; Sciacca, C.] Univ Naples Federico II, Naples, Italy. [Cavallo, N.; Fabozzi, F.] Univ Basilicata, Potenza, Italy. [Di Guida, S.; Meola, S.] Univ G Marconi, Rome, Italy. [Azzi, P.; Bacchetta, N.; Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; De Oliveira, A. Carvalho Antunes; Checchia, P.; Dall'Osso, M.; Manzano, P. De Castro; Dorigo, T.; Dosselli, U.; Gasparini, F.; Gasparini, U.; Gozzelino, A.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Zanetti, M.; Zotto, P.; Zucchetta, A.; Zumerle, G.] Ist Nazl Fis Nucl, Sez Padova, Padua, Italy. [Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; De Oliveira, A. Carvalho Antunes; Dall'Osso, M.; Gasparini, F.; Gasparini, U.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Zotto, P.; Zucchetta, A.; Zumerle, G.] Univ Padua, Padua, Italy. Univ Trento, Trento, Italy. [Braghieri, A.; Magnani, A.; Montagna, P.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vai, I.; Vitulo, P.] Ist Nazl Fis Nucl, Sez Pavia, Pavia, Italy. [Magnani, A.; Montagna, P.; Ratti, S. P.; Riccardi, C.; Vai, I.; Vitulo, P.] Univ Pavia, Pavia, Italy. [Solestizi, L. Alunni; Bilei, G. M.; Ciangottini, D.; Fano, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.] Ist Nazl Fis Nucl, Sez Perugia, Perugia, Italy. [Solestizi, L. Alunni; Ciangottini, D.; Fano, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Santocchia, A.] Univ Perugia, Perugia, Italy. [Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fedi, G.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Tonelli, G.; Venturi, A.; Verdini, P. G.] Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. [Martini, L.; Messineo, A.; Rizzi, A.; Tonelli, G.] Univ Pisa, Pisa, Italy. [Donato, S.; Ligabue, F.] Scuola Normale Super Pisa, Pisa, Italy. [Barone, L.; Cavallari, F.; Cipriani, M.; D'imperio, G.; Del Re, D.; Diemoz, M.; Gelli, S.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Organtini, G.; Paramatti, R.; Preiato, F.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.] Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. [Barone, L.; Cipriani, M.; D'imperio, G.; Del Re, D.; Gelli, S.; Longo, E.; Margaroli, F.; Organtini, G.; Preiato, F.; Rahatlou, S.; Santanastasio, F.] Univ Rome, Rome, Italy. [Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bartosik, N.; Bellan, R.; Biino, C.; Cartiglia, N.; Costa, M.; Covarelli, R.; Degano, A.; Demaria, N.; Finco, L.; Kiani, B.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Ruspa, M.; Sacchi, R.; Shchelina, K.; Sola, V.; Solano, A.; Staiano, A.; Traczyk, P.] Ist Nazl Fis Nucl, Sez Torino, Turin, Italy. [Amapane, N.; Argiro, S.; Bellan, R.; Costa, M.; Covarelli, R.; Degano, A.; Finco, L.; Kiani, B.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Sacchi, R.; Shchelina, K.; Solano, A.; Traczyk, P.] Univ Turin, Turin, Italy. [Arcidiacono, R.; Arneodo, M.; Ruspa, M.] Univ Piemonte Orientale, Novara, Italy. [Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; La Licata, C.; Schizzi, A.; Zanetti, A.] Ist Nazl Fis Nucl, Sez Trieste, Trieste, Italy. [Candelise, V.; Della Ricca, G.; La Licata, C.; Schizzi, A.] Univ Trieste, Trieste, Italy. [Kim, D. H.; Kim, G. N.; Kim, M. S.; Lee, S.; Lee, S. W.; Oh, Y. D.; Sekmen, S.; Son, D. C.; Yang, Y. C.; Kamon, T.] Kyungpook Natl Univ, Daegu, South Korea. [Lee, A.] Chonbuk Natl Univ, Jeonju, South Korea. [Cifuentes, J. A. Brochero; Kim, T. J.] Hanyang Univ, Seoul, South Korea. [Lee, S.; Cho, S.; Choi, S.; Go, Y.; Gyun, D.; Ha, S.; Hong, B.; Jo, Y.; Kim, Y.; Lee, B.; Lee, K.; Lee, K. S.; Lim, J.; Park, S. K.; Roh, Y.] Korea Univ, Seoul, South Korea. [Almond, J.; Kim, J.; Oh, S. B.; Seo, S. H.; Yang, U. K.; Yoo, H. D.; Yu, G. B.] Seoul Natl Univ, Seoul, South Korea. [Choi, M.; Kim, J. H.; Lee, J. S. H.; Park, I. C.; Ryu, G.; Ryu, M. S.] Univ Seoul, Seoul, South Korea. [Choi, Y.; Goh, J.; Kim, D.; Kwon, E.; Lee, J.; Yu, I.] Sungkyunkwan Univ, Suwon, South Korea. [Dudenas, V.; Juodagalvis, A.; Vaitkus, J.] Vilnius State Univ, Vilnius, Lithuania. [Ahmed, I.; Ibrahim, Z. A.; Komaragiri, J. R.; Ali, M. A. B. Md; Idris, F. Mohamad; Abdullah, W. A. T. Wan; Yusli, M. N.; Zolkapli, Z.] Univ Malaya, Natl Ctr Particle Phys, Kuala Lumpur, Malaysia. [Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-De La Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Mejia Guisao, J.; Sanchez-Hernandez, A.] IPN, Ctr Invest & Estudios Avanzados, Mexico City, DF, Mexico. [Carrillo Moreno, S.; Vazquez Valencia, F.] Univ Iberoamer, Mexico City, DF, Mexico. [Carpinteyro, S.; Pedraza, I.; Salazar Ibarguen, H. A.; Uribe Estrada, C.] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Morelos Pineda, A.] Univ Autonoma San Luis Potosi, San Luis Potosi, Mexico. [Krofcheck, D.] Univ Auckland, Auckland, New Zealand. [Butler, P. H.] Univ Canterbury, Christchurch, New Zealand. [Ahmad, M.; Ahmad, A.; Hassan, Q.; Hoorani, H. R.; Khan, W. A.; Shah, M. A.; Shoaib, M.; Waqas, M.] Quaid I Azam Univ, Natl Ctr Phys, Islamabad, Pakistan. [Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Zalewski, P.] Natl Ctr Nucl Res, Otwock, Poland. [Bunkowski, K.; Byszuk, A.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Olszewski, M.; Walczak, M.] Univ Warsaw, Inst Expt Phys, Fac Phys, Warsaw, Poland. [Bargassa, P.; Beirao Da Cruz E Silva, C.; Di Francesco, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Hollar, J.; Leonardo, N.; Lloret Iglesias, L.; Nemallapudi, M. V.; Rodrigues Antunes, J.; Seixas, J.; Toldaiev, O.; Vadruccio, D.; Varela, J.; Vischia, P.] Lab Instrumentacao & Fis Expt Particulas, Lisbon, Portugal. [Finger, M., Jr.; Tsamalaidze, Z.; Bunin, P.; Golunov, A.; Golutvin, I.; Gorbounov, N.; Karjavin, V.; Korenkov, V.; Lanev, A.; Malakhov, A.; Matveev, V.; Mitsyn, V. V.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Shulha, S.; Skatchkov, N.; Smirnov, V.; Tikhonenko, E.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Chtchipounov, L.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Kuznetsova, E.; Murzin, V.; Oreshkin, V.; Sulimov, V.; Vorobyev, A.] Petersburg Nucl Phys Inst, Gatchina, Russia. [Matveev, V.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Karneyeu, A.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.] Inst Nucl Res, Moscow, Russia. [Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Pozdnyakov, I.; Safronov, G.; Spiridonov, A.; Toms, M.; Vlasov, E.; Zhokin, A.; Chistov, R.] Inst Theoret & Expt Phys, Moscow, Russia. [Matveev, V.; Chistov, R.; Rusinov, V.; Tarkovskii, E.] Natl Res Nucl Univ, Moscow Engn Phys Inst MEPhI, Moscow, Russia. [Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Rusakov, S. V.; Terkulov, A.] PN Lebedev Phys Inst, Moscow, Russia. [Katkov, I.; Baskakov, A.; Belyaev, A.; Boos, E.; Bunichev, V.; Dubinin, M.; Dudko, L.; Ershov, A.; Klyukhin, V.; Kodolova, O.; Korneeva, N.; Lokhtin, I.; Miagkov, I.; Obraztsov, S.; Perfilov, M.; Savrin, V.] Moscow MV Lomonosov State Univ, Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Elumakhov, D.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] Inst High Energy Phys, State Res Ctr Russian Federat, Protvino, Russia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Milosevic, J.; Rekovic, V.] Univ Belgrade, Fac Phys, Belgrade, Serbia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Milosevic, J.; Rekovic, V.] Univ Belgrade, Vinca Inst Nucl Sci, Belgrade, Serbia. [Dallavalle, G. M.; Alcaraz Maestre, J.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Perez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Soares, M. S.] CIEMAT, Madrid, Spain. [de Troconiz, J. F.; Missiroli, M.; Moran, D.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Fernandez Menendez, J.; Gonzalez Caballero, I.; Gonzalez Fernandez, J. R.; Palencia Cortezon, E.; Sanchez Cruz, S.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Cabrillo, I. J.; Calderon, A.; Castineiras De Saa, J. R.; Curras, E.; Fernandez, M.; Garcia-Ferrero, J.; Gomez, G.; Rodrigo, T.; Ruiz-Jimeno, A.; Scodellaro, L.; Trevisani, N.; Vila, I.; Vilar Cortabitarte, R.] Univ Cantabria, CSIC, Inst Fis Cantabria, Santander, Spain. [Lassila-Perini, K.; Marco, J.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Bloch, P.; Bocci, A.; Bonato, A.; Botta, C.; Camporesi, T.; Castello, R.; Cepeda, M.; Cerminara, G.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; Daponte, V.; David, A.; De Gruttola, M.; De Guio, F.; De Roeck, A.; Dobson, M.; Dordevic, M.; Dorney, B.; du Pree, T.; Duggan, D.; Dunser, M.; Dupont, N.; Elliott-Peisert, A.; Fartoukh, S.; Franzoni, G.; Fulcher, J.; Funk, W.; Gigi, D.; Gill, K.; Girone, M.; Glege, F.; Gundacker, S.; Guthoff, M.; Hammer, J.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kirschenmann, H.; Knunz, V.; Kortelainen, M. J.; Kousouris, K.; Krammer, M.; Lecoq, P.; Lourenco, C.; Lucchini, M. T.; Malgeri, L.; Mannelli, M.; Martelli, A.; Meijers, F.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Neugebauer, H.; Orfanelli, S.; Orsini, L.; Pape, L.; Perez, E.; Peruzzi, M.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Racz, A.; Reis, T.; Rolandi, G.; Rovere, M.; Ruan, M.; Sakulin, H.; Sauvan, J. B.; Schafer, C.; Schwick, C.; Seidel, M.; Sharma, A.; Silva, P.; Simon, M.; Sphicas, P.; Steggemann, J.; Stoye, M.; Takahashi, Y.; Tosi, M.; Treille, D.; Triossi, A.; Tsirou, A.; Veckalns, V.; Veres, G. I.; Wardle, N.; Wohri, H. K.; Zagozdzinska, A.; Zeuner, W. D.] CERN, European Org Nucl Res, Geneva, Switzerland. [Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Rohe, T.] Paul Scherrer Inst, Villigen, Switzerland. [Bachmair, F.; Bani, L.; Bianchini, L.; Casal, B.; Dissertori, G.; Dittmar, M.; Donega, M.; Eller, P.; Grab, C.; Heidegger, C.; Hits, D.; Hoss, J.; Kasieczka, G.; Lecomte, P.; Lustermann, W.; Mangano, B.; Marionneau, M.; del Arbol, P. Martinez Ruiz; Masciovecchio, M.; Meinhard, M. T.; Meister, D.; Micheli, F.; Musella, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pata, J.; Pauss, F.; Perrin, G.; Perrozzi, L.; Quittnat, M.; Rossini, M.; Schonenberger, M.; Starodumov, A.; Takahashi, M.; Tavolaro, V. R.; Theofilatos, K.; Wallny, R.] ETH, Inst Particle Phys, Zurich, Switzerland. [Aarrestad, T. K.; Amsler, C.; Caminada, L.; Canelli, M. F.; Chiochia, V.; De Cosa, A.; Galloni, C.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Lange, C.; Ngadiuba, J.; Pinna, D.; Rauco, G.; Robmann, P.; Salerno, D.; Yang, Y.] Univ Zurich, Zurich, Switzerland. [Doan, T. H.; Jain, Sh.; Khurana, R.; Konyushikhin, M.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Pozdnyakov, A.; Yu, S. S.] Natl Cent Univ, Chungli, Taiwan. [Kumar, Arun; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Fiori, F.; Hou, W. -S.; Hsiung, Y.; Liu, Y. F.; Lu, R. -S.; Moya, M. Minano; Paganis, E.; Psallidas, A.; Tsai, J. F.; Tzeng, Y. M.] Natl Taiwan Univ, Taipei, Taiwan. [Asavapibhop, B.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.] Chulalongkorn Univ, Fac Sci, Dept Phys, Bangkok, Thailand. [Adiguzel, A.; Cerci, S.; Damarseckin, S.; Demiroglu, Z. S.; Dumanoglu, I.; Girgis, S.; Gokbulut, G.; Guler, Y.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Onengut, G.; Ozdemir, K.; Cerci, D. Sunar; Tali, B.; Topakli, H.; Turkcapar, S.; Zorbilmez, C.] Cukurova Univ, Adana, Turkey. [Bilin, B.; Bilmis, S.; Isildak, B.; Karapinar, G.; Yalvac, M.; Zeyrek, M.] Middle E Tech Univ, Dept Phys, Ankara, Turkey. [Gulmez, E.; Kaya, M.; Kaya, O.; Yetkin, E. A.; Yetkin, T.] Bogazici Univ, Istanbul, Turkey. [Cakir, A.; Cankocak, K.; Sen, S.] Istanbul Tech Univ, Istanbul, Turkey. [Grynyov, B.] Natl Acad Sci Ukraine, Inst Scintillat Mat, Kharkov, Ukraine. [Levchuk, L.; Sorokin, P.] Kharkov Inst Phys & Technol, Natl Sci Ctr, Kharkov, Ukraine. [Aggleton, R.; Ball, F.; Beck, L.; Brooke, J. J.; Burns, D.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Sakuma, T.; El Nasr-storey, S. Seif; Smith, D.; Smith, V. J.] Univ Bristol, Bristol, Avon, England. [Belyaev, A.; Bell, K. W.; Brew, C.; Brown, R. M.; Calligaris, L.; Cieri, D.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Williams, T.] Rutherford Appleton Lab, Didcot, Oxon, England. [Baber, M.; Bainbridge, R.; Buchmuller, O.; Bundock, A.; Burton, D.; Casasso, S.; Citron, M.; Colling, D.; Corpe, L.; Dauncey, P.; Davies, G.; De Wit, A.; Della Negra, M.; Dunne, P.; Elwood, A.; Futyan, D.; Haddad, Y.; Hall, G.; Iles, G.; Lane, R.; Laner, C.; Lucas, R.; Lyons, L.; Magnan, A. -M.; Malik, S.; Mastrolorenzo, L.; Nash, J.; Nikitenko, A.; Pela, J.; Penning, B.; Pesaresi, M.; Raymond, D. M.; Richards, A.; Rose, A.; Seez, C.; Tapper, A.; Uchida, K.; Acosta, M. Vazquez; Virdee, T.; Zenz, S. C.] Univ London Imperial Coll Sci Technol & Med, London, England. [Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leslie, D.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.] Brunel Univ, Uxbridge, Middx, England. [Borzou, A.; Call, K.; Dittmann, J.; Hatakeyama, K.; Liu, H.; Pastika, N.] Baylor Univ, Waco, TX 76798 USA. [Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.] Univ Alabama, Tuscaloosa, AL USA. [Arcaro, D.; Avetisyan, A.; Bose, T.; Gastler, D.; Rankin, D.; Richardson, C.; Rohlf, J.; Sulak, L.; Zou, D.] Boston Univ, Boston, MA 02215 USA. [Benelli, G.; Berry, E.; Cutts, D.; Ferapontov, A.; Garabedian, A.; Hakala, J.; Heintz, U.; Jesus, O.; Laird, E.; Landsberg, G.; Mao, Z.; Narain, M.; Piperov, S.; Sagir, S.; Spencer, E.; Syarif, R.] Brown Univ, Providence, RI 02912 USA. [Chauhan, S.; Burns, D.; Breedon, R.; Breto, G.; Sanchez, M. Calderon De La Barca; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Flores, C.; Funk, G.; Gardner, M.; Lander, R.; Mclean, C.; Mulhearn, M.; Pellett, D.; Pilot, J.; Ricci-Tam, F.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.] Univ Calif Davis, Davis, CA 95616 USA. [Weber, M.; Cousins, R.; Everaerts, P.; Florent, A.; Hauser, J.; Ignatenko, M.; Saltzberg, D.; Takasugi, E.; Valuev, V.] Univ Calif Los Angeles, Los Angeles, CA USA. [Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Hanson, G.; Heilman, J.; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Malberti, M.; Negrete, M. Olmedo; Paneva, M. I.; Shrinivas, A.; Wei, H.; Wimpenny, S.; Yates, B. R.] Univ Calif Riverside, Riverside, CA 92521 USA. [Sharma, V.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; Derdzinski, M.; Gerosa, R.; Holzner, A.; Klein, D.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Sani, M.; Simon, S.; Tadel, M.; Vartak, A.; Wasserbaech, S.; Welke, C.; Wood, J.; Wurthwein, F.; Yagil, A.; Della Porta, G. Zevi] Univ Calif San Diego, La Jolla, CA 92093 USA. [Bhandari, R.; Bradmiller-Feld, J.; Campagnari, C.; Dishaw, A.; Dutta, V.; Flowers, K.; Sevilla, M. Franco; Ert, P. Ge Ff; George, C.; Golf, F.; Gouskos, L.; Gran, J.; Heller, R.; Incandela, J.; Mccoll, N.; Mullin, S. D.; Ovcharova, A.; Richman, J.; Stuart, D.; Suarez, I.; West, C.; Yoo, J.] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA. [Chen, Y.; Anderson, D.; Apresyan, A.; Bendavid, J.; Bornheim, A.; Bunn, J.; Duarte, J.; Mott, A.; Newman, H. B.; Pena, C.; Spiropulu, M.; Vlimant, J. R.; Xie, S.; Zhu, R. Y.] CALTECH, Pasadena, CA 91125 USA. [Andrews, M. B.; Azzolini, V.; Calamba, A.; Carlson, B.; Ferguson, T.; Paulini, M.; Russ, J.; Sun, M.; Vogel, H.; Vorobiev, I.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Cumalat, J. P.; Ford, W. T.; Jensen, F.; Johnson, A.; Krohn, M.; Mulholland, T.; Stenson, K.; Wagner, S. R.] Univ Colorado, Boulder, CO 80309 USA. [Alexander, J.; Chaves, J.; Chu, J.; Dittmer, S.; Mirman, N.; Kaufman, G. Nicolas; Patterson, J. R.; Rinkevicius, A.; Ryd, A.; Skinnari, L.; Sun, W.; Tan, S. M.; Tao, Z.; Thom, J.; Tucker, J.; Wittich, P.] Cornell Univ, Ithaca, NY USA. [Winn, D.] Fairfield Univ, Fairfield, CT 06430 USA. [Banerjee, S.; Abdullin, S.; Albrow, M.; Apollinari, G.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Cremonesi, M.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gottschalk, E.; Gray, L.; Green, D.; Gruenendahl, S.; Gutsche, O.; Hare, D.; Harris, R. M.; Hasegawa, S.; Hirschauer, J.; Hu, Z.; Jayatilaka, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kreis, B.; Lammel, S.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, T.; De Sa, R. Lopes; Lykken, J.; Maeshima, K.; Magini, N.; Marraffino, J. M.; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mrenna, S.; Nahn, S.; Newman-Holmes, C.; O'Dell, V.; Pedro, K.; Prokofyev, O.; Rakness, G.; Ristori, L.; Sexton-Kennedy, E.; Soha, A.; Spalding, W. J.; Spiegel, L.; Stoynev, S.; Strobbe, N.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vernieri, C.; Verzocchi, M.; Vidal, R.; Wang, M.; Weber, H. A.; Whitbeck, A.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Brinkerhoff, A.; Carnes, A.; Carver, M.; Curry, D.; Das, S.; Field, R. D.; Furic, I. K.; Konigsberg, J.; Korytov, A.; Ma, P.; Matchev, K.; Mei, H.; Milenovic, P.; Mitselmakher, G.; Rank, D.; Shchutska, L.; Sperka, D.; Thomas, L.; Wang, J.; Wang, S.; Yelton, J.] Univ Florida, Gainesville, FL USA. [Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.] Florida Int Univ, Miami, FL 33199 USA. [Ackert, A.; Adams, J. R.; Adams, T.; Askew, A.; Bein, S.; Diamond, B.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Khatiwada, A.; Prosper, H.; Santra, A.; Weinberg, M.] Florida State Univ, Tallahassee, FL 32306 USA. [Baarmand, M. M.; Bhopatkar, V.; Colafranceschi, S.; Hohlmann, M.; Noonan, D.; Roy, T.; Yumiceva, F.] Florida Inst Technol, Melbourne, FL 32901 USA. [Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Kurt, P.; O'Brien, C.; Gonzalez, I. D. Sandoval; Turner, P.; Varelas, N.; Wu, Z.; Zakaria, M.; Zhang, J.] Univ Illinois, Chicago, IL USA. [Bilki, B.; Clarida, W.; Dilsiz, K.; Durgut, S.; Gandrajula, R. P.; Haytmyradov, M.; Khristenko, V.; Merlo, J. -P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Snyder, C.; Tiras, E.; Wetzel, J.; Yi, K.] Univ Iowa, Iowa City, IA USA. [Anderson, I.; Blumenfeld, B.; Cocoros, A.; Eminizer, N.; Fehling, D.; Feng, L.; Gritsan, A. V.; Maksimovic, P.; Osherson, M.; Roskes, J.; Sarica, U.; Swartz, M.; Xiao, M.; Xin, Y.; You, C.] Johns Hopkins Univ, Baltimore, MD USA. [Al-bataineh, A.; Baringer, P.; Bean, A.; Bowen, J.; Bruner, C.; Castle, J.; Kenny, R. P., III; Kropivnitskaya, A.; Majumder, D.; Mcbrayer, W.; Murray, M.; Sanders, S.; Stringer, R.; Takaki, J. D. Tapia; Wang, Q.] Univ Kansas, Lawrence, KS 66045 USA. [Ivanov, A.; Kaadze, K.; Khalil, S.; Makouski, M.; Maravin, Y.; Mohammadi, A.; Saini, L. K.; Skhirtladze, N.; Toda, S.] Kansas State Univ, Manhattan, KS 66506 USA. [Lange, D.; Rebassoo, F.; Wright, D.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Anelli, C.; Baden, A.; Baron, O.; Belloni, A.; Calvert, B.; Eno, S. C.; Ferraioli, C.; Gomez, J. A.; Hadley, N. J.; Jabeen, S.; Kellogg, R. G.; Kolberg, T.; Kunkle, J.; Lu, Y.; Mignerey, A. C.; Shin, Y. H.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.] Univ Maryland, College Pk, MD 20742 USA. [Wang, J.; Apyan, A.; Barbieri, R.; Baty, A.; Bi, R.; Bierwagen, K.; Brandt, S.; Busza, W.; Cali, I. A.; Demiragli, Z.; Di Matteo, L.; Ceballos, G. Gomez; Goncharov, M.; Gulhan, D.; Hsu, D.; Iiyama, Y.; Innocenti, G. M.; Klute, M.; Kovalskyi, D.; Krajczar, K.; Lai, Y. S.; Lee, Y. -J.; Levin, A.; Luckey, P. D.; Marini, A. C.; Mcginn, C.; Mironov, C.; Narayanan, S.; Niu, X.; Paus, C.; Roland, C.; Roland, G.; Salfeld-Nebgen, J.; Stephans, G. S. F.; Sumorok, K.; Tatar, K.; Varma, M.; Velicanu, D.; Veverka, J.; Wang, T. W.; Wyslouch, B.; Yang, M.; Zhukova, V.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Benvenuti, A. C.; Chatterjee, R. M.; Evans, A.; Finkel, A.; Gude, A.; Hansen, P.; Kalafut, S.; Kao, S. C.; Kubota, Y.; Lesko, Z.; Mans, J.; Nourbakhsh, S.; Ruckstuhl, N.; Rusack, R.; Tambe, N.; Turkewitz, J.] Univ Minnesota, Minneapolis, MN USA. [Acosta, J. G.; Oliveros, S.] Univ Mississippi, Oxford, MS USA. [Avdeeva, E.; Bartek, R.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Fangmeier, C.; Suarez, R. Gonzalez; Kamalieddin, R.; Knowlton, D.; Kravchenko, I.; Meier, F.; Monroy, J.; Siado, J. E.; Snow, G. R.; Stieger, B.] Univ Nebraska, Lincoln, NE USA. [Kumar, A.; Alyari, M.; Dolen, J.; George, J.; Godshalk, A.; Harrington, C.; Iashvili, I.; Kaisen, J.; Kharchilava, A.; Parker, A.; Rappoccio, S.; Roozbahani, B.] SUNY Buffalo, Buffalo, NY USA. [Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Hortiangtham, A.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; De Lima, R. Teixeira; Trocino, D.; Wang, R. -J.; Wood, D.] Northeastern Univ, Boston, MA 02115 USA. [Bhattacharya, S.; Hahn, K. A.; Kubik, A.; Low, J. F.; Mucia, N.; Odell, N.; Pollack, B.; Schmitt, M. H.; Sung, K.; Trovato, M.; Velasco, M.] Northwestern Univ, Evanston, IL USA. [Dev, N.; Hildreth, M.; Anampa, K. Hurtado; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Marinelli, N.; Meng, F.; Mueller, C.; Musienko, Y.; Planer, M.; Reinsvold, A.; Ruchti, R.; Smith, G.; Taroni, S.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.] Univ Notre Dame, Notre Dame, IN 46556 USA. [Alimena, J.; Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Francis, B.; Hart, A.; Hill, C.; Hughes, R.; Ji, W.; Liu, B.; Luo, W.; Puigh, D.; Winer, B. L.; Wulsin, H. W.] Ohio State Univ, Columbus, OH 43210 USA. [Cooperstein, S.; Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Luo, J.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Palmer, C.; Piroue, P.; Stickland, D.; Tully, C.; Zuranski, A.] Princeton Univ, Princeton, NJ 08544 USA. [Malik, S.] Univ Puerto Rico, Mayaguez, PR USA. [Barker, A.; Barnes, V. E.; Benedetti, D.; Folgueras, S.; Gutay, L.; Jha, M. K.; Jones, M.; Jung, A. W.; Jung, K.; Miller, D. H.; Neumeister, N.; Radburn-Smith, B. C.; Shi, X.; Sun, J.; Svyatkovskiy, A.; Wang, F.; Xie, W.; Xu, L.] Purdue Univ, W Lafayette, IN 47907 USA. [Parashar, N.; Stupak, J.] Purdue Univ Calumet, Hammond, LA USA. [Adair, A.; Akgun, B.; Chen, Z.; Ecklund, K. M.; Geurts, F. J. M.; Guilbaud, M.; Li, W.; Michlin, B.; Northup, M.; Padley, B. P.; Redjimi, R.; Roberts, J.; Rorie, J.; Tu, Z.; Zabel, J.] Rice Univ, Houston, TX USA. [Betchart, B.; Bodek, A.; de Barbaro, P.; Demina, R.; Duh, Y. t.; Ferbel, T.; Galanti, M.; Garcia-Bellido, A.; Han, J.; Hindrichs, O.; Khukhunaishvili, A.; Lo, K. H.; Tan, P.; Verzetti, M.] Univ Rochester, Rochester, NY USA. [Chou, J. P.; Contreras-Campana, E.; Gershtein, Y.; Espinosa, T. A. Gomez; Halkiadakis, E.; Heindl, M.; Hidas, D.; Hughes, E.; Kaplan, S.; Elayavalli, R. Kunnawalkam; Kyriacou, S.; Lath, A.; Nash, K.; Saka, H.; Salur, S.; Schnetzer, S.; Sheffield, D.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.] Rutgers State Univ, Piscataway, NJ USA. [Heidemann, C.; Foerster, M.; Riley, G.; Rose, K.; Spanier, S.; Thapa, K.] Univ Tennessee, Knoxville, TN USA. [Rose, A.; Bouhali, O.; Hernandez, A. Castaneda; Celik, A.; Dalchenko, M.; De Mattia, M.; Delgado, A.; Dildick, S.; Eusebi, R.; Gilmore, J.; Huang, T.; Juska, E.; Kamon, T.; Krutelyov, V.; Mueller, R.; Pakhotin, Y.; Patel, R.; Perloff, A.; Pernie, L.; Rathjens, D.; Safonov, A.; Tatarinov, A.; Ulmer, K. A.] Texas A&M Univ, College Stn, TX USA. [Wang, Z.; Lee, S. W.; Akchurin, N.; Cowden, C.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Kunori, S.; Lamichhane, K.; Libeiro, T.; Undleeb, S.; Volobouev, I.] Texas Tech Univ, Lubbock, TX 79409 USA. [Delannoy, A. G.; Greene, S.; Gurrola, A.; Janjam, R.; Johns, W.; Maguire, C.; Melo, A.; Ni, H.; Sheldon, P.; Tuo, S.; Velkovska, J.; Xu, Q.] Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. [Arenton, M. W.; Barria, P.; Cox, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Li, H.; Neu, C.; Sinthuprasith, T.; Sun, X.; Wang, Y.; Wolfe, E.; Xia, F.] Univ Virginia, Charlottesville, VA USA. [Clarke, C.; Harr, R.; Karchin, P. E.; Lamichhane, P.; Sturdy, J.] Wayne State Univ, Detroit, MI USA. [Sharma, A.; Belknap, D. A.; Dasu, S.; Dodd, L.; Duric, S.; Gomber, B.; Grothe, M.; Herndon, M.; Herve, A.; Klabbers, P.; Lanaro, A.; Levine, A.; Long, K.; Loveless, R.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ruggles, T.; Savin, A.; Smith, N.; Smith, W. H.; Taylor, D.; Verwilligen, P.; Woods, N.] Univ Wisconsin, Madison, WI USA. [Bhowmik, S.; Dewanjee, R. K.; Ganguly, S.; Kumar, S.; Maity, M.; Parida, B.; Sarkar, T.] Tata Inst Fundamental Res, Bombay, ZZ, India. [Fruehwirth, R.; Jeitler, M.; Schieck, J.; Wulz, C. -E.] Vienna Univ Technol, Vienna, Austria. [Chinellato, J.; Tonelli Manganote, E. J.] Univ Estadual Campinas, Campinas, Brazil. [Moon, C. S.] CNRS, IN2P3, Paris, France. [Chen, Y.] DESY, Hamburg, Germany. [Abdelalim, A. A.] Helwan Univ, Cairo, Egypt. [Abdelalim, A. A.] Zewail City Sci & Technol, Zewail, Egypt. [El-khateeb, E.; Radi, A.] Ain Shams Univ, Cairo, Egypt. [Mahmoud, M. A.] Fayoum Univ, Al Fayyum, Egypt. [Mahmoud, M. A.; Radi, A.] British Univ Egypt, Cairo, Egypt. [Agram, J. -L.; Conte, E.; Fontaine, J. -C.] Univ Haute Alsace, Mulhouse, France. [Hempel, M.; Karacheban, O.; Lohmann, W.] Brandenburg Tech Univ Cottbus, Cottbus, Germany. [Choudhury, S.] Indian Inst Sci Educ & Res, Bhopal, India. [Nayak, A.] Inst Phys, Bhubaneswar, Orissa, India. [Wickramage, N.] Univ Ruhuna, Matara, Sri Lanka. [Chenarani, S.; Etesami, S. M.] Isfahan Univ Technol, Esfahan, Iran. [Fahim, A.] Univ Tehran, Dept Engn Sci, Tehran, Iran. [Safarzadeh, B.] Islamic Azad Univ, Sci & Res Branch, Plasma Phys Res Ctr, Tehran, Iran. [Androsov, K.; Ciocci, M. A.; Grippo, M. T.] Univ Siena, Siena, Italy. [Ali, M. A. B. Md] Int Islamic Univ Malaysia, Kuala Lumpur, Malaysia. 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RI Della Ricca, Giuseppe/B-6826-2013; Lokhtin, Igor/D-7004-2012 OI Della Ricca, Giuseppe/0000-0003-2831-6982; FU Austrian Federal Ministry of Science, Research and Economy; Austrian Science Fund; Belgian Fonds de la Recherche Scientifique; Fonds voor Wetenschappelijk Onderzoek; CNPq; CAPES; FAPERJ; FAPESP; Bulgarian Ministry of Education and Science; CERN; Chinese Academy of Sciences; Ministry of Science and Technology; National Natural Science Foundation of China; Colombian Funding Agency (COLCIENCIAS); Croatian Ministry of Science, Education and Sport; Croatian Science Foundation; Research Promotion Foundation, Cyprus; Secretariat for Higher Education, Science, Technology and Innovation, Ecuador; Ministry of Education and Research; Estonian Research Council [IUT23-4, IUT23-6]; European Regional Development Fund, Estonia; Academy of Finland; Finnish Ministry of Education and Culture; Helsinki Institute of Physics; Institut National de Physique Nucleaire et de Physique des Particules / CNRS; Commissariata l'Energie Atomique et aux Energies Alternatives / CEA, France; Bundesministerium fur Bildung und Forschung; Deutsche Forschungsgemeinschaft; Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; General Secretariat for Research and Technology, Greece; National Scientific Research Foundation; National Innovation Office, Hungary; Department of Atomic Energy; Department of Science and Technology, India; Institute for Studies in Theoretical Physics and Mathematics, Iran; Science Foundation, Ireland; Istituto Nazionale di Fisica Nucleare, Italy; Ministry of Science, ICT and Future Planning; National Research Foundation (NRF), Republic of Korea; Lithuanian Academy of Sciences; Ministry of Education, and University of Malaya (Malaysia); BUAP; Ministry of Business, Innovation and Employment, New Zealand; Pakistan Atomic Energy Commission; Ministry of Science and Higher Education; National Science Centre, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; Ministry of Education and Science of the Russian Federation; Federal Agency of Atomic Energy of the Russian Federation; Russian Academy of Sciences; Russian Foundation for Basic Research; Ministry of Education, Science and Technological Development of Serbia; Secretara de Estado de Investigacion; Desarrollo e Innovacion; Programa Consolider-Ingenio, Spain; ETH Board; ETH Zurich; PSI; SNF; UniZH; Canton Zurich; SER; Ministry of Science and Technology, Taipei; Thailand Center of Excellence in Physics; Institute for the Promotion of Teaching Science and Technology of Thailand; Special Task Force for Activating Research; National Science and Technology Development Agency of Thailand; Scientific and Technical Research Council of Turkey; Turkish Atomic Energy Authority; National Academy of Sciences of Ukraine; State Fund for Fundamental Researches, Ukraine; Science and Technology Facilities Council, U.K.; US Department of Energy; US National Science Foundation; CINVESTAV; CONACYT; LNS; SEP; UASLP-FAI; Marie-Curie program; European Research Council; EPLANET (European Union); Leventis Foundation; A. P. Sloan Foundation; Alexander von Humboldt Foundation; Belgian Federal Science Policy Office; Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; Council of Science and Industrial Research, India; HOMING PLUS program of the Foundation for Polish Science; European Union, Regional Development Fund; Mobility Plus program of the Ministry of Science and Higher Education; National Science Center (Poland) [contracts Harmonia 2014/14/M/ST2/00428, Opus 2013/11/B/ST2/04202, 2014/13/B/ST2/02543, 2014/15/B/ST2/03998, Sonatabis2012/07/E/ST2/01406]; EU-ESF; Greek NSRF; National Priorities Research Program by Qatar National Research Fund; Programa Clarin-COFUND del Principado de Asturias; Rachadapisek Sompot Fund for Postdoctoral Fellowship, Chulalongkorn University; Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); Welch Foundation [C-1845] FX We congratulate our colleagues in the CERN accelerator departments for the excellent performance of the LHC and thank the technical and administrative staffs at CERN and at other CMS institutes for their contributions to the success of the CMS effort. In addition, we gratefully acknowledge the computing centers and personnel of the Worldwide LHC Computing Grid for delivering so effectively the computing infrastructure essential to our analyses.; Finally, we acknowledge the enduring support for the construction and operation of the LHC and the CMS detector provided by the following funding agencies: the Austrian Federal Ministry of Science, Research and Economy and the Austrian Science Fund; the Belgian Fonds de la Recherche Scientifique, and Fonds voor Wetenschappelijk Onderzoek; the Brazilian Funding Agencies (CNPq, CAPES, FAPERJ, and FAPESP); the Bulgarian Ministry of Education and Science; CERN; the Chinese Academy of Sciences, Ministry of Science and Technology, and National Natural Science Foundation of China; the Colombian Funding Agency (COLCIENCIAS); the Croatian Ministry of Science, Education and Sport, and the Croatian Science Foundation; the Research Promotion Foundation, Cyprus; the Secretariat for Higher Education, Science, Technology and Innovation, Ecuador; the Ministry of Education and Research, Estonian Research Council via IUT23-4 and IUT23-6 and European Regional Development Fund, Estonia; the Academy of Finland, Finnish Ministry of Education and Culture, and Helsinki Institute of Physics; the Institut National de Physique Nucleaire et de Physique des Particules / CNRS, and Commissariata l'Energie Atomique et aux Energies Alternatives / CEA, France; the Bundesministerium fur Bildung und Forschung, Deutsche Forschungsgemeinschaft, and Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; the General Secretariat for Research and Technology, Greece; the National Scientific Research Foundation, and National Innovation Office, Hungary; the Department of Atomic Energy and the Department of Science and Technology, India; the Institute for Studies in Theoretical Physics and Mathematics, Iran; the Science Foundation, Ireland; the Istituto Nazionale di Fisica Nucleare, Italy; the Ministry of Science, ICT and Future Planning, and National Research Foundation (NRF), Republic of Korea; the Lithuanian Academy of Sciences; the Ministry of Education, and University of Malaya (Malaysia); the Mexican Funding Agencies (BUAP, CINVESTAV, CONACYT, LNS, SEP, and UASLP-FAI); the Ministry of Business, Innovation and Employment, New Zealand; the Pakistan Atomic Energy Commission; the Ministry of Science and Higher Education and the National Science Centre, Poland; the Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; the Ministry of Education and Science of the Russian Federation, the Federal Agency of Atomic Energy of the Russian Federation, Russian Academy of Sciences, and the Russian Foundation for Basic Research; the Ministry of Education, Science and Technological Development of Serbia; the Secretara de Estado de Investigacion, Desarrollo e Innovacion and Programa Consolider-Ingenio 2010, Spain; the Swiss Funding Agencies (ETH Board, ETH Zurich, PSI, SNF, UniZH, Canton Zurich, and SER); the Ministry of Science and Technology, Taipei; the Thailand Center of Excellence in Physics, the Institute for the Promotion of Teaching Science and Technology of Thailand, Special Task Force for Activating Research and the National Science and Technology Development Agency of Thailand; the Scientific and Technical Research Council of Turkey, and Turkish Atomic Energy Authority; the National Academy of Sciences of Ukraine, and State Fund for Fundamental Researches, Ukraine; the Science and Technology Facilities Council, U.K.; the US Department of Energy, and the US National Science Foundation.; Individuals have received support from the Marie-Curie program and the European Research Council and EPLANET (European Union); the Leventis Foundation; the A. P. Sloan Foundation; the Alexander von Humboldt Foundation; the Belgian Federal Science Policy Office; the Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); the Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); the Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; the Council of Science and Industrial Research, India; the HOMING PLUS program of the Foundation for Polish Science, cofinanced from European Union, Regional Development Fund, the Mobility Plus program of the Ministry of Science and Higher Education, the National Science Center (Poland), contracts Harmonia 2014/14/M/ST2/00428, Opus 2013/11/B/ST2/04202, 2014/13/B/ST2/02543 and 2014/15/B/ST2/03998, Sonatabis 2012/07/E/ST2/01406; the Thalis and Aristeia programs cofinanced by EU-ESF and the Greek NSRF; the National Priorities Research Program by Qatar National Research Fund; the Programa Clarin-COFUND del Principado de Asturias; the Rachadapisek Sompot Fund for Postdoctoral Fellowship, Chulalongkorn University and the Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); and the Welch Foundation, contract C-1845. NR 64 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 15 PY 2017 IS 2 AR 079 DI 10.1007/JHEP02(2017)079 PG 44 WC Physics, Particles & Fields SC Physics GA EM2ED UT WOS:000395128300001 ER PT J AU Koh, WK Dandu, NK Fidler, AF Klimov, VI Pietryga, JM Kilina, SV AF Koh, Weon-kyu Dandu, Naveen K. Fidler, Andrew F. Klimov, Victor I. Pietryga, Jeffrey M. Kilina, Svetlana V. TI Thickness-Controlled Quasi-Two-Dimensional Colloidal PbSe Nanoplatelets SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID AMPLIFIED SPONTANEOUS EMISSION; CDSE QUANTUM DOTS; SEMICONDUCTOR NANOCRYSTALS; CARRIER MULTIPLICATION; ELECTRONIC-STRUCTURE; ORIENTED ATTACHMENT; SEEDED GROWTH; SOLAR-CELL; AB-INITIO; RELAXATION AB We demonstrate controlled synthesis of discrete two-dimensional (2D) PbSe nanoplatelets (NPLs), with measurable photoluminescence, via oriented attachment directed by quantum dot (QD) surface chemistry. Halide passivation is critical to the growth of these (100) face-dominated NPLs, as corroborated by density functional theory studies. PbCl2 moieties attached to the (111) and (110) of small nanocrystals form interparticle bridges, aligning the QDs and leading to attachment. We find that a 2D bridging network is energetically favored over a 3D network, driving the formation of NPLs. Although PbI2 does not support bridging, its presence destabilizes the large (100) faces of NPLs, providing means for tuning NPL thickness. Spectroscopic analysis confirms the predicted role of thickness-dependent quantum confinement on the NPL band gap. C1 [Koh, Weon-kyu; Fidler, Andrew F.; Klimov, Victor I.; Pietryga, Jeffrey M.] Los Alamos Natl Lab, Div Chem, C PCS, Ctr Adv Solar Photophys, Los Alamos, NM 87545 USA. [Dandu, Naveen K.; Kilina, Svetlana V.] North Dakota State Univ, Dept Chem & Biochem, Fargo, ND 58108 USA. RP Pietryga, JM (reprint author), Los Alamos Natl Lab, Div Chem, C PCS, Ctr Adv Solar Photophys, Los Alamos, NM 87545 USA.; Kilina, SV (reprint author), North Dakota State Univ, Dept Chem & Biochem, Fargo, ND 58108 USA. EM pietryga@lanl.gov; svetlana.kilina@ndsu.edu FU Los Alamos National Laboratory (LANL) LDRD program; Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; U.S. DOE [DE-SC008446]; Sloan Research Fellowship [BR2014-073] FX W.-k.K. and J.M.P. were supported by the Los Alamos National Laboratory (LANL) LDRD program. A.F.F. and V.I.K were supported by the Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. N.D. and S.K. acknowledge the U.S. DOE (DE-SC008446) for financial support, and NERSC (DE-AC02-05CH11231) and the Center for Integrated Nano technology (LANL) for computational resources and facilities; a Sloan Research Fellowship BR2014-073 supported software license purchase. The authors thank Darrick J. Williams for SAXS analysis. NR 45 TC 0 Z9 0 U1 16 U2 16 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 15 PY 2017 VL 139 IS 6 BP 2152 EP 2155 DI 10.1021/jacs.6b11945 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EL2WW UT WOS:000394482200007 PM 28099009 ER PT J AU Xue, LG Li, YT Gao, HC Zhou, WD Lu, XJ Kaveevivitchai, W Manthiram, A Goodenough, JB AF Xue, Leigang Li, Yutao Gao, Hongcai Zhou, Weidong Lu, Xujie Kaveevivitchai, Watchareeya Manthiram, Arumugam Goodenough, John B. TI Low-Cost High-Energy Potassium Cathode SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID SODIUM-ION BATTERIES; SUPERIOR CATHODE; STORAGE; ELECTROLYTES; INSERTION; CARBON AB Potassium has as rich an abundance as sodium in the earth, but the development of a K-ion battery is lagging behind because of the higher mass and larger ionic site of K+ than that of Li+ and Na+, which makes it difficult to identify a high-voltage and high capacity intercalation cathode host. Here we propose a cyanoperovskite KxMnFe(CN)(6) (0 <= x <= 2) as a potassium cathode: high-spin Mn-III/Mn-II and low-spin Fe-III/F-II couples have similar energies and exhibit two close plateaus centered at 3.6 V; two active K+ per formula unit enable a theoretical specific capacity of 156 mAh g(-1); Mn and. Fe are the two most-desired transition metals for electrodes because they are cheap and; environmental friendly. As a powder prepared by an inexpensive precipitation method, the cathode delivers a specific capacity of 142 mAh g(-1). The observed voltage, capacity, and its low cost make it competitive In large-scale electricity storage applications. C1 [Xue, Leigang; Li, Yutao; Gao, Hongcai; Zhou, Weidong; Kaveevivitchai, Watchareeya; Manthiram, Arumugam; Goodenough, John B.] Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. [Xue, Leigang; Li, Yutao; Gao, Hongcai; Zhou, Weidong; Kaveevivitchai, Watchareeya; Manthiram, Arumugam; Goodenough, John B.] Univ Texas Austin, Texas Mat Inst, Austin, TX 78712 USA. [Lu, Xujie] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. RP Goodenough, JB (reprint author), Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA.; Goodenough, JB (reprint author), Univ Texas Austin, Texas Mat Inst, Austin, TX 78712 USA. EM jgoodenough@mail.utexas.edu OI LU, XUJIE/0000-0001-8402-7160 FU U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering [DE-SC0005397]; U.S. National Science Foundation [CBET-1438007]; Lawrence Berkeley National Lab BMR Program [7223523] FX Electrode preparation and testing was supported by U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering under award number DE-SC0005397. Optimization of the electrolyte was supported by the U.S. National Science Foundation under award number CBET-1438007. Structural characterization of the cathode was supported by the Lawrence Berkeley National Lab BMR Program under award number 7223523. The authors thank Shaofei Wang for discussion and J. Woznick of the Texas Advanced Computing Center for the art design in Figure 1. NR 20 TC 0 Z9 0 U1 47 U2 47 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 15 PY 2017 VL 139 IS 6 BP 2164 EP 2167 DI 10.1021/jacs.6b12598 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EL2WW UT WOS:000394482200010 PM 28125230 ER PT J AU Li, WZ Liu, JX Gu, J Zhou, W Yao, SY Si, R Guo, Y Su, HY Yan, CH Li, WX Zhang, YW Ma, D AF Li, Wei-Zhen Liu, Jin-Xun Gu, Jun Zhou, Wu Yao, Si-Yu Si, Rui Guo, Yu Su, Hai-Yan Yan, Chun-Hua Li, Wei-Xue Zhang, Ya-Wen Ma, Ding TI Chemical Insights into the Design and Development of Face Centered Cubic Ruthenium Catalysts for Fischer Tropsch Synthesis SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID SHAPE-CONTROLLED SYNTHESIS; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; CO HYDROGENATION; SILVER NANOPARTICLES; NICKEL-CATALYSTS; SADDLE-POINTS; LOWER OLEFINS; COBALT; PHASE AB Ruthenium is a promising low-temperature catalyst for Fischer-Tropsch synthesis (FTS). However, its scarcity and modest specific activity limit its widespread industrialization. We demonstrate here a strategy for tuning the crystal phase of catalysts to expose denser and active sites for a higher mass-specific activity. Density functional theory calculations show that upon CO dissociation there are a number of open facets with modest barrier available on the face-centered cubic (fcc) Ru but only a few step edges with a lower barrier on conventional hexagonal-closest packed (hcp) Ru. Guided by theoretical calculations, water-dispersible fcc Ru catalysts containing abundant open facets were synthesized and showed an unprecedented mass-specific activity in the aqueous-phase FTS, 37.8 mol(CO).mol(Ru)(-1).h(-1) at 433 K. The mass-specific activity of the fcc Ru catalysts with an average size of 6.8 nm is about three times larger than the previous best hcp catalyst with a smaller size of 1.9 nm and a higher specific surface area. The origin of the higher mass-specific activity of the fcc Ru catalysts is identified experimentally from the 2 orders of magnitude higher density of the active sites, despite its slightly higher apparent barrier. Experimental results are in excellent agreement with prediction of theory. The great influence of the crystal phases on site distribution and their intrinsic activities revealed here provides a rationale design of catalysts for higher mass-specific activity without decrease of the particle size. C1 [Li, Wei-Zhen; Gu, Jun; Yao, Si-Yu; Guo, Yu; Yan, Chun-Hua; Zhang, Ya-Wen; Ma, Ding] Peking Univ, Coll Chem & Mol Engn, BNLMS, Beijing 100871, Peoples R China. [Liu, Jin-Xun; Li, Wei-Xue] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, CAS Ctr Excellence Nanosci, Dept Chem Phys,Coll Chem & Mat Sci,iChEM, Hefei 230026, Peoples R China. [Zhou, Wu] Univ Chinese Acad Sci, CAS Key Lab Vacuum Sci, Sch Phys Sci, Beijing 100049, Peoples R China. [Zhou, Wu] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Liu, Jin-Xun; Su, Hai-Yan; Li, Wei-Xue] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, State Key Lab Catalysis, Dalian 116023, Peoples R China. [Si, Rui] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai Synchrotron Radiat Facil, Shanghai 201204, Peoples R China. RP Zhang, YW; Ma, D (reprint author), Peking Univ, Coll Chem & Mol Engn, BNLMS, Beijing 100871, Peoples R China.; Li, WX (reprint author), Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, CAS Ctr Excellence Nanosci, Dept Chem Phys,Coll Chem & Mat Sci,iChEM, Hefei 230026, Peoples R China.; Li, WX (reprint author), Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, State Key Lab Catalysis, Dalian 116023, Peoples R China. EM wxli70@ustc.edu.cn; ywzhang@pku.edu.cn; dma@pku.edu.cn FU National Natural Science Foundation of China [21225315, 91645202, 21473003, 21273224, 21573005, 21621061, 21271011]; Chinese Academy of Sciences; National Key Research and Development Program of China [2013CB834603, 2013CB933100, 2016YFB0701100]; Strategic Priority Research Program of the Chinese Academy of Sciences [XDA090301001, XDB17010200]; Beijing Natural Science Foundation [2162019] FX This work received financial support from the National Natural Science Foundation of China (Grant Nos. 21225315, 91645202, 21473003, 21273224, 21573005, 21621061, and 21271011), Chinese Academy of Sciences, the National Key Research and Development Program of China (Grant Nos. 2013CB834603, 2013CB933100, 2016YFB0701100), Strategic Priority Research Program of the Chinese Academy of Sciences (XDA090301001, XDB17010200), and the Beijing Natural Science Foundation (Grant No. 2162019). The electron microscopy work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division, and through a user project at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. The EXAFS experiments were conducted in SSRF and BSRF. We acknowledge Prof. M. Chen's help in SIMS experiments and Dr. Bryan Goldsmith for reading the manuscript carefully. NR 88 TC 1 Z9 1 U1 24 U2 24 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 15 PY 2017 VL 139 IS 6 BP 2267 EP 2276 DI 10.1021/jacs.6b10375 PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA EL2WW UT WOS:000394482200028 PM 28099028 ER PT J AU Campos, MP Hendricks, MP Beecher, AN Wslravens, W Swain, RA Cleyeland, GT Hens, Z Sfeir, MY Owen, JS AF Campos, Michael P. Hendricks, Mark P. Beecher, Alexander N. Wslravens, Willem Swain, Robert A. Cleyeland, Gregory T. Hens, Zeger Sfeir, Matthew Y. Owen, Jonathan S. TI A Library of Selenourea Precursors to PbSe Nanocrystals with Size Distributions near the Homogeneous Limit SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID SEMICONDUCTOR QUANTUM DOTS; CDSE NANOCRYSTALS; STRUCTURAL-CHARACTERIZATION; EXTINCTION COEFFICIENT; CADMIUM CARBOXYLATE; SPECTRAL LINEWIDTHS; SOLAR-CELLS; MONODISPERSE; NUCLEATION; STOICHIOMETRY AB We report a tunable library of N,N,N'-trisubstituted selenourea precursors and their reaction with lead oleate at 60-150 degrees C to form carboxylate-terminated PbSe nanocrystals in quantitative yields. Single exponential conversion; kinetics can be tailored over 4 orders of magnitude by adjusting the selenourea structure. The wide range of conversion reactivity allows the extent of nucleation ([nanocrystal] = 4.6-56.7 mu M) and the size following complete precursor conversion (d = 1.7-6.6 nm) to be controlled. Narrow size distributions (sigma = 0.5-2%) are obtained whose spectral line widths are dominated (73-83%) by the intrinsic single particle spectral broadening, as observed using spectral hole burning measurements. The intrinsic broadening decreases with increasing size (fwhm = 320-65 meV, d = 1.6-4.4 nm) that derives from exciton-phonon structure and exciton phonon coupling rather than broadening caused by the size distribution. C1 [Campos, Michael P.; Hendricks, Mark P.; Beecher, Alexander N.; Wslravens, Willem; Swain, Robert A.; Cleyeland, Gregory T.; Owen, Jonathan S.] Columbia Univ, Dept Chem, New York, NY 10027 USA. [Wslravens, Willem; Hens, Zeger] Univ Ghent, Phys & Chem Nanostruct Grp PCN, B-9000 Ghent, Belgium. [Hens, Zeger] Univ Ghent, Ctr Nano & Biophoton, B-9000 Ghent, Belgium. [Sfeir, Matthew Y.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Owen, JS (reprint author), Columbia Univ, Dept Chem, New York, NY 10027 USA.; Sfeir, MY (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM msfeir@bnl.gov; jso2115@columbia.edu FU National Science Foundation [CHE-1151172]; Department of Energy [DE-SC0006410]; NYSTAR; Research Facilities Improvement Program from the National Center for Research Resources, National Institutes of Health [C06 RR017528-01-CEM]; U.S. DOE Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704]; European Union's Framework Programme for Research and Innovation Horizon 2020 under the Marie Sklodowska-Curie Grant Agreement COMPASS [2014-2020, 691185]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The precursor library development and reaction kinetics were supported by the National Science Foundation under grant CHE-1151172. Large-scale synthesis and surface ligand analysis was supported by the Department of Energy under grant DE-SC0006410. Evelyn Auyeung performed transmission electron microscope measurements on a JEOL 2100 instrument. Ilan Jen-La Plante performed transmission electron microscope measurements on a JEOL 2100F instrument at the New York Structural Biology Center (NYSBC). NYSBC is supported by NYSTAR and the Research Facilities Improvement Program C06 RR017528-01-CEM from the National Center for Research Resources, National Institutes of Health. We thank J. Palmer and G. Parkin for assistance with X-ray crystallography and the National Science Foundation (CHE-0619638) for acquisition of an X-ray diffractometer. We thank Daniel W. Paley for helpful discussions regarding crystallography and Columbia University's Shared Materials Characterization Lab for the use of X-ray equipment essential to this research. We thank E. Busby for assistance with NIR photoluminescence. This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. WW acknowledges funding from the European Union's Framework Programme for Research and Innovation Horizon 2020 (2014-2020) under the Marie Sklodowska-Curie Grant Agreement COMPASS No. 691185. Portions of this work were inspired by a User project at the Molecular Foundry, supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 64 TC 0 Z9 0 U1 8 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 15 PY 2017 VL 139 IS 6 BP 2296 EP 2305 DI 10.1021/jacs.6b11021 PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA EL2WW UT WOS:000394482200031 PM 28103035 ER PT J AU Tan, SJR Abdelwahab, I Ding, ZJ Zhao, XX Yang, TS Loke, GZJ Lin, H Verzhbitskiy, I Poh, SM Xu, H Nai, CT Zhou, W Eda, G Jia, BH Loh, KP AF Tan, Sherman J. R. Abdelwahab, Ibrahim Ding, Zijing Zhao, Xiaoxu Yang, Tieshan Loke, Gabriel Z. J. Lin, Han Verzhbitskiy, Ivan Poh, Sock Mui Xu, Hai Nai, Chang Tai Zhou, Wu Eda, Goki Jia, Baohua Loh, Kian Ping TI Chemical Stabilization of 1T ' Phase Transition Metal Dichalcogenides with Giant Optical Kerr Nonlinearity SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID MOLYBDENUM-DISULFIDE; INTERCALATION CHEMISTRY; ATOMIC MECHANISM; LATTICE-DYNAMICS; MOS2 MONOLAYER; MOTE2; CONTACTS; WS2 AB The 2H-to-1T' phase transition in transition metal dichalcogenides (TMDs) has been exploited to phase engineer TMDs for applications in which the metallicity of the 1T' phase is beneficial. However, phase-engineered 1T'-TMDs are metastable; thus, Stabilization of the 1T' phase remains an important challenge to overcome before its properties can be exploited. Herein, we performed a systematic study of the 2H-to-IT' phase evolution by lithiation in ultrahigh vacuum. We discovered that:by hydrogenating the intercalated Li to form lithium hydride (LiH), unprecedented longterm (>3 months) air stability of the 1T1 phase can be achieved. Most importantly, this passivation method has wide applicability for other alkali: metalS and TMDs. Density functional theory calculations' reveal that LiH is a good electron donor and stabilizes the IT' phase against 2H conversion, aided by the formation of a greatly enhanced interlayer dipole dipole interaction. Nonlinear optical studies reveal that air-stable 1T'-TMDs exhibit much stronger optical Kerr nonlinearity and higher optical transparency than the 2H phase, which is prornising for nonlinear photonic applications. C1 [Tan, Sherman J. R.; Abdelwahab, Ibrahim; Zhao, Xiaoxu; Poh, Sock Mui; Xu, Hai; Nai, Chang Tai; Eda, Goki; Loh, Kian Ping] Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore. [Tan, Sherman J. R.; Abdelwahab, Ibrahim; Zhao, Xiaoxu; Poh, Sock Mui] Natl Univ Singapore, NUS Grad Sch Integrat Sci & Engn, Ctr Life Sci, 05-01,28 Med Dr, Singapore 117456, Singapore. [Ding, Zijing] Shenzhen Univ, SZU NUS Collaborat Innovat Ctr Optoelect Sci & Te, Coll Optoelect Engn, Key Lab Optoelect Devices & Syst,Minist Educ & Gu, Shenzhen 518060, Peoples R China. [Yang, Tieshan; Lin, Han; Jia, Baohua] Swinburne Univ Technol, Fac Sci Engn & Technol, Ctr Microphoton, Hawthorn, Vic 3122, Australia. [Ding, Zijing; Loke, Gabriel Z. J.; Verzhbitskiy, Ivan; Eda, Goki] Natl Univ Singapore, Dept Phys, Singapore 117551, Singapore. [Zhou, Wu] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Verzhbitskiy, Ivan; Eda, Goki] Natl Univ Singapore, Ctr Adv Mat 2D, Singapore 117546, Singapore. [Verzhbitskiy, Ivan; Eda, Goki] Natl Univ Singapore, Graphene Res Ctr, Singapore 117546, Singapore. RP Loh, KP (reprint author), Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore. EM chmlohkp@nus.edu.sg FU National Research Foundation, Prime Minister's Office, Midsized Research Centre (CA2DM); U.S. Department of Energy (DOE), Office of Science, Basic Energy Science, Materials Sciences and Engineering Division FX K.P.L. is grateful for funding from the National Research Foundation, Prime Minister's Office, Midsized Research Centre (CA2DM). This research was also supported in part by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Science, Materials Sciences and Engineering Division (W.Z.), and through a user project at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. The authors are grateful to Sarkar Soumya (NGS, NUS) for contributing CVD sample for XPS measurements and to Dr. Li Lin Jun (NUS) for discussions. I.A. acknowledges the NUS-Imperial Joint Ph.D. program. NR 44 TC 0 Z9 0 U1 8 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD FEB 15 PY 2017 VL 139 IS 6 BP 2504 EP 2511 DI 10.1021/jacs.6b13238 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EL2WW UT WOS:000394482200053 PM 28112926 ER PT J AU Morrissey, FX Fan, TY Miller, DE Rand, D AF Morrissey, F. X. Fan, T. Y. Miller, D. E. Rand, D. TI Picosecond kilohertz-class cryogenically cooled multistage Yb-doped chirped pulse amplifier SO OPTICS LETTERS LA English DT Article ID SOLID-STATE LASERS; W AVERAGE POWER; AMPLIFICATION SYSTEM; YB/YAG; KHZ; ENERGY AB A multistage cryogenic chirped pulse amplifier has been developed, utilizing two different Yb-doped gain materials in subsequent amplifier stages. A Yb: GSAG regenerative amplifier followed by a Yb: YAG power amplifier is able to deliver pulses with a broader bandwidth than a system using only one of these two gain media throughout. We demonstrate 90 mJ of pulse energy (113 W of average power) uncompressed and 67 mJ (84 W of average power) compressed at 1.25 kHz pulse repetition frequency, 3.0 ps FWHM Gaussian pulse width, and near-diffraction-limited (M-2 < 1.3) beam quality. (C) 2017 Optical Society of America C1 [Morrissey, F. X.; Fan, T. Y.; Miller, D. E.; Rand, D.] MIT, Lincoln Lab, 244 Wood St, Lexington, MA 02420 USA. [Morrissey, F. X.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. RP Rand, D (reprint author), MIT, Lincoln Lab, 244 Wood St, Lexington, MA 02420 USA. EM drand@LL.mit.edu FU Department of the Army under U.S. Air Force (USAF) [FA8721-05-C-002] FX Department of the Army under U.S. Air Force (USAF) (FA8721-05-C-002). NR 19 TC 0 Z9 0 U1 6 U2 6 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 0146-9592 EI 1539-4794 J9 OPT LETT JI Opt. Lett. PD FEB 15 PY 2017 VL 42 IS 4 BP 707 EP 710 DI 10.1364/OL.42.000707 PG 4 WC Optics SC Optics GA EK6MU UT WOS:000394039500014 PM 28198845 ER PT J AU Timmers, H Kobayashi, Y Chang, KF Reduzzi, M Neumark, DM Leone, SR AF Timmers, Henry Kobayashi, Yuki Chang, Kristina F. Reduzzi, Maurizio Neumark, Daniel M. Leone, Stephen R. TI Generating high-contrast, near single-cycle waveforms with third-order dispersion compensation SO OPTICS LETTERS LA English DT Article ID ISOLATED ATTOSECOND PULSES; ELECTRON DYNAMICS; NONLINEAR OPTICS; LASER-PULSES; COMPRESSION; PROPAGATION; FIELDS; FIBER AB Femtosecond laser pulses lasting only a few optical periods hold the potential for probing and manipulating the electronic degrees of freedom within matter. However, the generation of high-contrast, few-cycle pulses in the high power limit still remains nontrivial. In this Letter, we present the application of ammonium dihydrogen phosphate (ADP) as an optical medium for compensating for the higher-order dispersion of a carrier-envelope stable few-cycle waveform centered at 735 nm. The ADP crystal is capable of removing the residual third-order dispersion present in the spectral phase of an input pulse, resulting in near-transform-limited 2.9 fs pulses lasting only 1.2 optical cycles in duration. By utilizing these high-contrast, few-cycle pulses for high-harmonic generation, we are able to produce nanojoule-scale, isolated attosecond pulses. (C) 2017 Optical Society of America C1 [Timmers, Henry; Kobayashi, Yuki; Chang, Kristina F.; Reduzzi, Maurizio; Neumark, Daniel M.; Leone, Stephen R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Neumark, Daniel M.; Leone, Stephen R.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Leone, Stephen R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Leone, SR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Leone, SR (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Leone, SR (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM htimmers@berkeley.edu; srl@berkeley.edu FU Army Research Office (ARO) [W911NF-14-10383]; National Science Foundation (NSF) [CHE-1361226]; Funai Overseas Scholarship FX Army Research Office (ARO) (W911NF-14-10383); National Science Foundation (NSF) (CHE-1361226); Funai Overseas Scholarship. NR 32 TC 0 Z9 0 U1 0 U2 0 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 0146-9592 EI 1539-4794 J9 OPT LETT JI Opt. Lett. PD FEB 15 PY 2017 VL 42 IS 4 BP 811 EP 814 DI 10.1364/OL.42.000811 PG 4 WC Optics SC Optics GA EK6MU UT WOS:000394039500040 PM 28198871 ER PT J AU Curina, A Termanini, A Barozzi, I Prosperini, E Simonatto, M Polletti, S Silvola, A Soldi, M Austenaa, L Bonaldi, T Ghisletti, S Natoli, G AF Curina, Alessia Termanini, Alberto Barozzi, Iros Prosperini, Elena Simonatto, Marta Polletti, Sara Silvola, Alessio Soldi, Monica Austenaa, Liv Bonaldi, Tiziana Ghisletti, Serena Natoli, Gioacchino TI High constitutive activity of a broad panel of housekeeping and tissue-specific cis-regulatory elements depends on a subset of ETS proteins SO GENES & DEVELOPMENT LA English DT Article DE ETS; enhancers; housekeeping genes; macrophages; transcription ID RNA-POLYMERASE-II; CORE PROMOTER ELEMENT; GENOME-WIDE ANALYSIS; TRANSCRIPTION FACTORS; GENE-EXPRESSION; DNA-BINDING; HEMATOPOIETIC SPECIFICATION; MAMMALIAN PROMOTERS; TATA BOX; ENHANCERS AB Enhancers and promoters that control the transcriptional output of terminally differentiated cells include cell type-specific and broadly active housekeeping elements. Whether the high constitutive activity of these two groups of cis-regulatory elements relies on entirely distinct or instead also on shared regulators is unknown. By dissecting the cis-regulatory repertoire of macrophages, we found that the ELF subfamily of ETS proteins selectively bound within 60 base pairs (bp) from the transcription start sites of highly active housekeeping genes. ELFs also bound constitutively active, but not poised, macrophage-specific enhancers and promoters. The role of ELFs in promoting high-level constitutive transcription was suggested by multiple evidence: ELF sites enabled robust transcriptional activation by endogenous and minimal synthetic promoters, ELF recruitment was stabilized by the transcriptional machinery, and ELF proteins mediated recruitment of transcriptional and chromatin regulators to core promoters. These data suggest that the co-optation of a limited number of highly active transcription factors represents a broadly adopted strategy to equip both cell type-specific and housekeeping cis-regulatory elements with the ability to efficiently promote transcription. C1 [Curina, Alessia; Barozzi, Iros; Prosperini, Elena; Simonatto, Marta; Polletti, Sara; Silvola, Alessio; Soldi, Monica; Austenaa, Liv; Bonaldi, Tiziana; Natoli, Gioacchino] European Inst Oncol IEO, Dept Expt Oncol, I-20139 Milan, Italy. [Termanini, Alberto; Ghisletti, Serena] Humanitas Clin & Res Ctr, I-20089 Rozzano Milan, Italy. [Natoli, Gioacchino] Humanitas Univ, I-20089 Rozzano Milan, Italy. [Barozzi, Iros] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Natoli, G (reprint author), European Inst Oncol IEO, Dept Expt Oncol, I-20139 Milan, Italy.; Ghisletti, S (reprint author), Humanitas Clin & Res Ctr, I-20089 Rozzano Milan, Italy.; Natoli, G (reprint author), Humanitas Univ, I-20089 Rozzano Milan, Italy. EM serena.ghisletti@humanitasresearch.it; gioacchino.natoli@hunimed.eu FU European Research Council; Italian Association for Research on Cancer (AIRC); Italian Ministry of Health FX We thank Silvia Monticelli for comments on the manuscript, and Luca Rotta, Thelma Capra, and Salvatore Bianchi (Istituto Europeo di Oncologia and Istituto Italiano di Tecnologia Center for Genomic Sciences) for the preparation and processing of next-generation sequencing libraries. This work was supported by the European Research Council (Advanced ERC grant to G. N.), the Italian Association for Research on Cancer (AIRC grant to G. N.), and the Italian Ministry of Health (Grant Ricerca Finalizzata to G. N.). A.C., A.T., S.G., and G. N. conceived the study. A. C. and S.G. collected data and designed and carried out most experiments with the help of E.P., M.S., S.P., and L.A. Proteomics experiments were acquired by M.S. and A. S. and were analyzed under the supervision of T.B. A.T. analyzed all data sets with help from I.B. S. G. and G. N. wrote the manuscript with input from all authors. S. G. and G. N. supervised. G. N. acquired the funding. NR 50 TC 0 Z9 0 U1 2 U2 2 PU COLD SPRING HARBOR LAB PRESS, PUBLICATIONS DEPT PI COLD SPRING HARBOR PA 1 BUNGTOWN RD, COLD SPRING HARBOR, NY 11724 USA SN 0890-9369 EI 1549-5477 J9 GENE DEV JI Genes Dev. PD FEB 15 PY 2017 VL 31 IS 4 BP 399 EP 412 DI 10.1101/gad.293134.116 PG 14 WC Cell Biology; Developmental Biology; Genetics & Heredity SC Cell Biology; Developmental Biology; Genetics & Heredity GA EO5PH UT WOS:000396744700007 PM 28275002 ER PT J AU Adam, J Adamova, D Aggarwal, MM Rinella, GA Agnello, M Agrawal, N Ahammed, Z Ahmad, S Ahn, SU Aiola, S Akindinov, A Alam, SN Albuquerque, DSD Aleksandrov, D Alessandro, B Alexandre, D Molina, RA Alici, A Alkin, A Alme, J Alt, T Altinpinar, S Altsybeev, I Prado, CAG An, M Andrei, C Andrews, HA Andronic, A Anguelov, V Anson, C Anticic, T Antinori, F Antonioli, P Anwar, R Aphecetche, L Appelshauser, H Arcelli, S Arnaldi, R Arnold, OW Arsene, IC Arslandok, M Audurier, B Augustinus, A Averbeck, R Azmi, MD Badala, A Baek, YW Bagnasco, S Bailhache, R Bala, R Balasubramanian, S Baldisseri, A Baral, RC Barbano, AM Barbera, R Barile, F Barnafoldi, GG Barnby, LS Barret, V Bartalini, P Barth, K Bartke, J Bartsch, E Basile, M Bastid, N Basu, S Bathen, B Batigne, G Camejo, AB Batyunya, B Batzing, PC Bearden, IG Beck, H Bedda, C Behera, NK Belikov, I Bellini, F Martinez, HB Bellwied, R Beltran, LGE Belyaev, V Bencedi, G Beole, S Bercuci, A Berdnikov, Y Berenyi, D Bertens, RA Berzano, D Betev, L Bhasin, A Bhat, IR Bhati, AK Bhattacharjee, B Bhom, J Bianchi, L Bianchi, N Bianchin, C Bielcik, J Bielcikova, J Bilandzic, A Biro, G Biswas, R Biswas, S Bjelogrlic, S Blair, JT Blau, D Blume, C Bock, F Bogdanov, A Boldizsar, L Bombara, M Bonora, M Book, J Borel, H Borissov, A Borri, M Bossu, F Botta, E Bourjau, C Braun-Munzinger, P Bregant, M Broker, TA Browning, TA Broz, M Brucken, EJ Bruna, E Bruno, GE Budnikov, D Buesching, H Bufalino, S Buhler, P Buitron, SAI Buncic, P Busch, O Buthelezi, Z Butt, JB Buxton, JT Cabala, J Caffarri, D Caines, H Caliva, A Villar, EC Camerini, P Carena, F Carena, W Carnesecchi, F Castellanos, JC Castro, AJ Casula, EAR Sanchez, CC Cepila, J Cerello, P Cerkala, J Chang, B Chapeland, S Chartier, M Charvet, JL 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Zinovjev, G. Zmeskal, J. CA ALICE Collboration TI W and Z boson production in p-Pb collisions at TeV root s(NN)=5.02 TeV SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Heavy Ion Experiments ID CROSS-SECTIONS; P(P)OVER-BAR COLLISIONS; PARTON DISTRIBUTIONS; COLLIDER; LHC AB The W and Z boson production was measured via the muonic decay channel in proton-lead collisions at root s(NN) = 5.02 TeV at the Large Hadron Collider with the ALICE detector. The measurement covers backward (4.46 < y(cms) < 2.96) and forward (2.03 < y(cms) < 3.53) rapidity regions, corresponding to Pb-going and p-going directions, respectively. The Z-boson production cross section, with dimuon invariant mass of 60 < m(mu mu) < 120 GeV/c(2) and muon transverse momentum (p(T)(mu)) larger than 20 GeV/c, is measured. The production cross section and charge asymmetry of muons from W-boson decays with p(T)(mu) > 10 GeV/c are determined. The results are compared to theoretical calculations both with and without including the nuclear modification of the parton distribution functions. The W-boson production is also studied as a function of the collision centrality: the cross section of muons from W-boson decays is found to scale with the average number of binary nucleon-nucleon collisions within uncertainties. C1 [Connors, M. E.] Georgia State Univ, Atlanta, GA 30303 USA. [Khan, M. Mohisin] Aligarh Muslim Univ, Dept Appl Phys, Aligarh, Uttar Pradesh, India. [Malinina, L.] Moscow MV Lomonosov State Univ, DV Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Grigoryan, A.; Papikyan, V.] Yerevan Phys Inst, AI Alikhanyan Natl Sci Lab, Yerevan, Armenia. [Bello Martinez, H.; Cortes Maldonado, I.; Fernandez Tellez, A.; Guzman, I. B.; Martinez, M. I.; Moreno, L. A. P.; Navarro, S. R.; Noris, J. C. 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[Alici, A.; Antonioli, P.; Arcelli, S.; Basile, M.; Bellini, F.; Carnesecchi, F.; Cifarelli, L.; Cindolo, F.; Colocci, M.; Guerzoni, B.; Hatzifotiadou, D.; Jacazio, N.; Margotti, A.; Nania, R.; Noferini, F.; Pinazza, O.; Preghenella, R.; Scapparone, E.; Scioli, G.; Williams, M. C. S.; Zampolli, C.; Zichichi, A.] Sezione Ist Nazl Fis Nucl, Bologna, Italy. [Barbera, R.; Garg, K.; La Rocca, P.; Petta, C.; Riggi, F.] Univ Catania, Dipartimento Fis & Astron, Catania, Italy. [Badala, A.; Barbera, R.; Garg, K.; La Rocca, P.; Pappalardo, G. S.; Petta, C.; Riggi, F.] Sezione Ist Nazl Fis Nucl, Catania, Italy. [Festanti, A.; Giubilato, P.; Lunardon, M.; Moretto, S.; Rossi, A.; Scarlassara, F.; Soramel, F.; Terrevoli, C.] Univ Padua, Dipartimento Fis & Astron, Padua, Italy. [Antinori, F.; Dainese, A.; Di Ruzza, B.; Fabris, D.; Festanti, A.; Giubilato, P.; Lunardon, M.; Moretto, S.; Rossi, A.; Scarlassara, F.; Soramel, F.; Terrevoli, C.; Turrisi, R.] Sezione Ist Nazl Fis Nucl, Padua, Italy. [De Caro, A.; De Gruttola, D.; De Pasquale, S.; Girard, M. Fusco; Meninno, E.; Pagano, P.; Virgili, T.] Univ Salerno, Dipartimento Fis ER Caianiello, Salerno, Italy. [De Caro, A.; De Gruttola, D.; De Pasquale, S.; Girard, M. Fusco; Meninno, E.; Pagano, P.; Virgili, T.] Ist Nazl Fis Nucl, Grp Collegato, Salerno, Italy. [Agnello, M.; Bedda, C.; Bufalino, S.] Politecn Torino, Dipartimento DISAT, Turin, Italy. [Agnello, M.; Bedda, C.; Bufalino, S.] Sezione Ist Nazl Fis Nucl, Turin, Italy. [Cortese, P.; Ramello, L.; Sitta, M.] Univ Piemonte Orientale, Dipartimento Sci & Innovaz Tecnol, Alessandria, Italy. [Cortese, P.; Ramello, L.; Sitta, M.] Ist Nazl Fis Nucl, Sez Torino, Alessandria, Italy. [Barile, F.; Bruno, G. E.; Colamaria, F.; Di Bari, D.; Fiore, E. M.; Mastroserio, A.; Mazzilli, M.; Trombetta, G.; Volpe, G.] Dipartimento Interateneo Fis M Merlin, Bari, Italy. [Barile, F.; Bruno, G. E.; Colamaria, F.; de Cataldo, G.; Di Bari, D.; Elia, D.; Fiore, E. M.; Lenti, V.; Manzari, V.; Nappi, E.; Paticchio, V.; Trombetta, G.; Volpe, G.] Sezione Ist Nazl Fis Nucl, Bari, Italy. [Christiansen, P.; Ljunggren, H. M.; Oskarsson, A.; Richert, T.; Silvermyr, D.; Stenlund, E.; Vislavicius, V.] Lund Univ, Div Expt High Energy Phys, Lund, Sweden. [Rinella, G. Aglieri; Augustinus, A.; Barnby, L. S.; Barth, K.; Berzano, D.; Betev, L.; Bonora, M.; Buncic, P.; Caffarri, D.; Carena, F.; Carena, W.; Chapeland, S.; Barroso, V. Chibante; Chochula, P.; Colella, D.; Costa, F.; Cunqueiro, L.; Di Mauro, A.; Divia, R.; Dobrin, A.; Eulisse, G.; Floris, M.; Francescon, A.; Fuchs, U.; Ganoti, P.; Gargiulo, C.; Giubellino, P.; Gonzalez, A. S.; Grigoras, C.; Grosse-Oetringhaus, J. F.; Guernane, R.; Haake, R.; Hillemanns, H.; Hristov, P.; Ivanov, M.; Kalweit, A.; Keil, M.; Klein, J.; Kluge, A.; Kofarago, M.; Kouzinopoulos, C.; Kryshen, E.; Lakomov, I.; Laudi, E.; Lazaridis, L.; Lupi, M.; Mager, M.; Martinengo, P.; Pedreira, M. Martinez; Morsch, A.; Musa, L.; Niedziela, J.; Ohlson, A.; Da Silva, A. C. Oliveira; Da Costa, H. Pereira; Pinazza, O.; Preghenella, R.; Reidt, F.; Riedler, P.; Riegler, W.; Ronchetti, F.; Safarik, K.; Schukraft, J.; Schutz, Y.; Senyukov, S.; Shahoyan, R.; Sielewicz, K. M.; Simonetti, G.; Tauro, A.; Telesca, A.; Van Hoorne, J. W.; Vande Vyvre, P.; von Haller, B.; Vranic, D.; Yoo, I. -K.; Zampolli, C.; Zimmermann, M. B.] CERN, European Org Nucl Res, Geneva, Switzerland. [Arnold, O. W.; Bilandzic, A.; Chauvin, A.; Dahms, T.; Fabbietti, L.; Gasik, P.; Jahnke, C.; Lapidus, K.; Mathis, A. M.; Munzer, R. H.; Vazquez Doce, O.; Vorobyev, I.] Tech Univ Munich, Excellence Cluster Univ, Munich, Germany. [Alme, J.; Helstrup, H.; Hetland, K. F.; Kileng, B.] Bergen Univ Coll, Fac Engn, Bergen, Norway. [Meres, M.; Pikna, M.; Sitar, B.; Strmen, P.; Szabo, A.; Szarka, I.] Comenius Univ, Fac Math Phys & Informat, Bratislava, Slovakia. [Bielcik, J.; Broz, M.; Cepila, J.; Contreras, J. G.; Eyyubova, G.; Horak, D.; Petracek, V.] Czech Tech Univ, Fac Nucl Sci & Phys Engn, CR-11519 Prague, Czech Republic. [Bombara, M.; Kravcakova, A.; Sefcik, M.; Vrlakova, J.] Safarik Univ, Fac Sci, Kosice, Slovakia. [Langoy, R.; Lien, J.] Buskerud & Vestfold Univ Coll, Fac Technol, Tonsberg, Norway. [Alt, T.; de Cuveland, J.; Gorbunov, S.; Hutter, D.; Kirsch, S.; Kisel, I.; Krzewicki, M.; La Pointe, S. L.; Lehrbach, J.; Lindenstruth, V.; Rohr, D.] Goethe Univ Frankfurt, Frankfurt Inst Adv Studies, Frankfurt, Germany. [Kim, D. W.; Kim, J. S.] Gangneung Wonju Natl Univ, Kangnung, South Korea. [Bhattacharjee, B.; Hussain, N.; Sarma, P.] Gauhati Univ, Dept Phys, Gauhati, India. [Muenning, K.; Ratza, V.] Univ Bonn, Helmholtz Inst Strahlen & Kernphys, Bonn, Germany. [Brucken, E. J.; Mieskolainen, M. M.; Orava, R.; Rasanen, S. S.; Saarinen, S.] Helsinki Inst Phys, Helsinki, Finland. [Okubo, T.; Sekihata, D.; Shigaki, K.; Sugitate, T.; Yano, S.] Hiroshima Univ, Hiroshima, Japan. [Agrawal, N.; Dash, S.; Dhankher, P.; Jadhav, M. B.; Meethaleveedu, G. Koyithatta; Kumar, J.; Kumar, S.; Naik, B.; Nandi, B. K.; Nayak, R.; Pandey, A. K.; Sahoo, B.; Sett, P.; Varma, R.] Indian Inst Technol, Bombay, Maharashtra, India. [De, S.; Garg, P.; Islam, M. S.; Khuntia, A.; Mishra, A. N.; Pareek, P.; Roy, A.; Sahoo, P.; Sahoo, R.; Thakur, D.; Tripathy, S.] Ind Technol Inst, Indore, Madhya Pradesh, India. [Sumowidagdo, S.] Indonesian Inst Sci, Jakarta, Indonesia. [Behera, N. K.; Cho, S.; Kim, M.; Kweon, M. J.; Park, J.; Yoon, J. H.] Inha Univ, Incheon, South Korea. [del Valle, Z. Conesa; Crkovska, J.; Espagnon, B.; Hadjidakis, C.; Suire, C.; Tarhini, M.] Univ Paris 11, CNRS, IN2P3, Inst Phys Nucl Orsay, Orsay, France. [Akindinov, A.; Finogeev, D.; Furs, A.; Guber, F.; Isakov, V.; Karavichev, O.; Karavicheva, T.; Karpechev, E.; Konevskikh, A.; Kurepin, A.; Kurepin, A. B.; Maevskaya, A.; Pshenichnov, I.; Reshetin, A.; Shabanov, A.; Tikhonov, A.] Acad Sci, Inst Nucl Res, Moscow, Russia. [Bertens, R. A.; Bjelogrlic, S.; Caliva, A.; Grelli, A.; Keijdener, D. L. D.; Leogrande, E.; Lodato, D. F.; Margutti, J.; Mischke, A.; Mohammadi, N.; Nooren, G.; Peitzmann, T.; Richert, T.; Sas, M. H. P.; Snellings, R. J. M.; Van der Maarel, J.; van Leeuwen, M.; Veen, A. M.; Vigolo, S.; Wang, H.; Zhang, C.] Univ Utrecht, Inst Subat Phys, Utrecht, Netherlands. [Akindinov, A.; Kiselev, S.; Mal'Kevich, D.; Mikhaylov, K.; Nedosekin, A.; Sultanov, R.; Voloshin, K.; Zhigareva, N.] Inst Theoret & Expt Phys, Moscow, Russia. [Colella, D.; Kalinak, P.; Kralik, I.; Krivda, M.; Musinsky, J.; Vala, M.] Slovak Acad Sci, Inst Expt Phys, Kosice, Slovakia. [Hladky, J.; Mares, J.; Zavada, P.] Acad Sci Czech Republic, Inst Phys, Prague, Czech Republic. [Baral, R. C.; Mishra, T.; Sahoo, S.; Sahu, P. K.; Swain, S.] Inst Phys, Bhubaneswar, Orissa, India. [Danu, A.; Mitu, C. M.; Niculescu, M.; Ristea, C.; Sevcenco, A.; Stan, I.] Inst Space Sci, Bucharest, Romania. [Engel, H.; Ramirez, A. Gomez; Kebschull, U.; Lara, C.] Goethe Univ Frankfurt, Inst Informat, Frankfurt, Germany. [Appelshaeuser, H.; Arslandok, M.; Bailhache, R.; Bartsch, E.; Blume, C.; Book, J.; Broker, T. A.; Buesching, H.; Dillenseger, P.; Doenigus, B.; Drozhzhova, T.; Heckel, S. T.; Hellbaer, E.; Klein, C.; Luettig, P.; Marquard, M.; Munzer, R. H.; Ozdemir, M.; Lezama, E. Perez; Peskov, V.; Rascanu, B. T.; Reichelt, P.; Renfordt, R.; Sahlmuller, B.; Toia, A.; Wiechula, J.] Goethe Univ Frankfurt, Inst Kernphys, Frankfurt, Germany. [Bathen, B.; Cunqueiro, L.; Feldkamp, L.; Haake, R.; Herrmann, F.; Klein-Boesing, C.; De Godoy, D. A. Moreira; Muehlheim, D.; Passfeld, A.; Poppenborg, H.; Wessels, J. P.; Ff, U. Westerho; Willems, G. A.; Zimmermann, M. B.] Univ Munster, Inst Kernphys, Munster, Germany. [Buitron, S. A. I.; Cuautle, E.; Maldonado Cervantes, I.; Nellen, L.; Ortiz Velasquez, A.; Paic, G.] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City, DF, Mexico. [Gay Ducati, M. B.] Univ Fed Rio Grande do Sul, Inst Fis, Porto Alegre, RS, Brazil. [Alfaro Molina, R.; Gomez Coral, D. M.; Grabski, V.; Menchaca-Rocha, A.; Sandoval, A.; Serradilla, E.] Univ Nacl Autonoma Mexico, Inst Fis, Mexico City, DF, Mexico. [Belikov, I.; Hamon, J. C.; Hippolyte, B.; Kuhn, C.; Maire, A.; Rami, F.; Roy, C.; Schutz, Y.] Univ Strasbourg, CNRS, IN2P3, Inst Pluridisciplinaire Hubert Curien, Strasbourg, France. [Bossu, F.; Buthelezi, Z.; Foertsch, S.; Marchisone, M.; Murray, S.; Senosi, K.; Steyn, G.] Natl Res Fdn, iThemba LABS, Somerset West, South Africa. [Batyunya, B.; Grigoryan, S.; Malinina, L.; Mikhaylov, K.; Nomokonov, P.; Pozdniakov, V.; Rogochaya, E.; Vodopyanov, A.; Zaporozhets, S.] Natl Res Fdn, iThemba LABS, Somerset West, South Africa. [Baek, Y. W.] Konkuk Univ, Seoul, South Korea. [Ahn, S. U.] Korea Inst Sci & Technol Informat, Daejeon, South Korea. [Uysal, A. Karasu; Yalcin, S.] KTO Karatay Univ, Konya, Turkey. [Barret, V.; Bastid, N.; Camejo, A. Batista; Crochet, P.; Dupieux, P.; Feuillard, V. J. G.; Lopez, X.; Manso, F.; Porteboeuf-Houssais, S.; Rosnet, P.] Univ Clermont Ferrand 2, Univ Blaise Pascal, Phys Corpusculaire Lab, CNRS,IN2P3, Clermont Ferrand, France. [Balbastre, G. Conesa; Faivre, J.; Furget, C.; Guernane, R.; Silvestre, C.; Vauthier, A.; Yokoyama, H.] Univ Grenoble Alpes, CNRS, IN2P3, Lab Phys Subat & Cosmol, Grenoble, France. [Bianchi, L.; Di Nezza, P.; Fantoni, A.; Gianotti, P.; Muccifora, V.; Reolon, A. R.; Ronchetti, F.; Sakai, S.; Spiriti, E.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Ricci, R. A.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Bock, F.; Collu, A.; Fasel, M.; Gangadharan, D. R.; Greiner, L.; Jacak, B.; Jacobs, P. M.; Loizides, C.; Milano, L.; Loskon, M. 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G.; Bourjau, C.; Chojnacki, M.; Christensen, C. H.; Gaardhoje, J. J.; Gajdosova, K.; Gulbrandsen, K.; Nielsen, B. S.; Pacik, V.; Pimentel, L. O. D. L.; Zaccolo, V.; Zhou, Y.] Univ Copenhagen, Niels Bohr Inst, Copenhagen, Denmark. [Christakoglou, P.; Deplano, C.; Dobrin, A.; Kuijer, P. G.; Lehas, F.] Nikhef, Natl Inst Subat Fys, Amsterdam, Netherlands. [Lemmon, R. C.] STFC Daresbury Lab, Nucl Phys Grp, Daresbury, England. [Adamova, D.; Bielcikova, J.; Ferencei, J.; Krizek, F.; Kucera, V.; Kushpil, S.; Pospisil, J.; Sumbera, M.; Vanat, T.] Acad Sci Czech Republic, Inst Nucl Phys, Rez, Czech Republic. [Adamova, D.; Bielcikova, J.; Ferencei, J.; Krizek, F.; Kucera, V.; Kushpil, S.; Pospisil, J.; Sumbera, M.; Vanat, T.] Acad Sci Czech Republic, Inst Nucl Phys, Prague, Czech Republic. [Cormier, T. M.; Fasel, M.; Poghosyan, M. G.; Read, K. F.; Stankus, P.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Berdnikov, Y.; Ivanov, M.; Khanzadeev, A.; Kryshen, E.; Nikulin, V.; Riabov, V.; Ryabov, Y.; Samsonov, V.; Zhalov, M.] Petersburg Nucl Phys Inst, Gatchina, Russia. [Anson, C.; Cherney, M.; Seger, J. E.] Creighton Univ, Dept Phys, Omaha, NE 68178 USA. [Aggarwal, M. M.; Bhati, A. K.; Duggal, A. K.; Kumar, L.; Parmar, S.; Rathee, D.; Sharma, A.; Sharma, N.] Panjab Univ, Dept Phys, Chandigarh, India. [Ganoti, P.; Roukoutakis, F.; Vasileiou, M.] Univ Athens, Dept Phys, Athens, Greece. [Cleymans, J.; Dietel, T.; Mhlanga, S.; Whitehead, M.] Univ Cape Town, Dept Phys, Cape Town, South Africa. [Bala, R.; Bhasin, A.; Bhat, I. R.; Gupta, A.; Gupta, R.; Kour, M.; Kumar, A.; Mahajan, S.; Rajput, S.; Sambyal, S.; Sharma, A.; Sharma, M.] Univ Jammu, Dept Phys, Jammu, India. [Raniwala, R.; Raniwala, S.] Univ Rajasthan, Dept Phys, Jaipur, Rajasthan, India. [Hess, B. A.; Schmidt, H. R.; Schmidt, M.] Univ Tubingen, Inst Phys, Tubingen, Germany. [Anguelov, V.; Beck, H.; Bock, F.; Danisch, M. C.; Deisting, A.; Glaessel, P.; Karayan, L.; Kim, J.; Klewin, S.; Knichel, M. L.; Leardini, L.; Mayer, C.; Mercado Perez, J.; Oeschler, H.; Pachmayer, Y.; Reidt, F.; Reygers, K.; Schicker, R.; Stachel, J.; Stiller, J. H.; Voelkl, M. A.; Weiser, D. F.; Wilkinson, J.; Windelband, B.; Winn, M.; Zimmermann, A.] Heidelberg Univ, Inst Phys, Heidelberg, Germany. [Arnold, O. W.; Bilandzic, A.; Chauvin, A.; Dahms, T.; Fabbietti, L.; Gasik, P.; Mathis, A. M.; Munzer, R. H.; Vazquez Doce, O.; Vorobyev, I.] Tech Univ Munich, Dept Phys, Munich, Germany. [Browning, T. A.; Scharenberg, R. P.; Srivastava, B. K.] Purdue Univ, W Lafayette, IN 47907 USA. [Borissov, A.; Choi, K.; Chung, S. U.; Eum, J.; Yoo, I. -K.] Pusan Natl Univ, Pusan, South Korea. [Andronic, A.; Averbeck, R.; Braun-Munzinger, P.; Deisting, A.; Dubla, A.; Foka, P.; Frankenfeld, U.; Garabatos, C.; Gronefeld, J. M.; Grosso, R.; Ivanov, M.; Bustamante, R. T. Jimenez; Karayan, L.; Kollegger, T.; Lippmann, C.; Malzacher, P.; Marin, A.; Martin, N. A.; Masciocchi, S.; Miskowiec, D.; Nicassio, M.; Onderwaater, J.; Park, W. J.; Schmidt, C.; Schwarz, K.; Schweda, K.; Selyuzhenkov, I.; Sozzi, F.; Vranic, D.; Wagner, J.; Weber, S. G.] GSI Helmholtzzentrum Schwerionenforsch, Div Res, Darmstadt, Germany. [Andronic, A.; Averbeck, R.; Braun-Munzinger, P.; Deisting, A.; Dubla, A.; Foka, P.; Frankenfeld, U.; Garabatos, C.; Gronefeld, J. M.; Grosso, R.; Ivanov, M.; Bustamante, R. T. Jimenez; Karayan, L.; Kollegger, T.; Lippmann, C.; Malzacher, P.; Marin, A.; Martin, N. A.; Masciocchi, S.; Miskowiec, D.; Nicassio, M.; Onderwaater, J.; Park, W. J.; Schmidt, C.; Schwarz, K.; Schweda, K.; Selyuzhenkov, I.; Sozzi, F.; Vranic, D.; Wagner, J.; Weber, S. G.] GSI Helmholtzzentrum Schwerionenforsch, ExtreMe Matter Inst EMMI, Darmstadt, Germany. [Anticic, T.] Rudjer Boskovic Inst, Zagreb, Croatia. [Budnikov, D.; Filchagin, S.; Ilkaev, R.; Kuryakin, A.; Nazarenko, S.; Punin, V.; Suleymanov, M.; Tumkin, A.; Zaviyalov, N.] Russian Fed Nucl Ctr VNIIEF, Sarov, Russia. [Chattopadhyay, S.; Das, D.; Das, I.; Khan, P.; Roy, P.; Sinha, T.] Saha Inst Nucl Phys, Kolkata, India. [Alexandre, D.; Andrews, H. A.; Barnby, L. S.; Evans, D.; Graham, K. L.; Jones, P. G.; Jusko, A.; Krivda, M.; Lietava, R.; Baillie, O. Villalobos; Zardoshti, N.] Univ Birmingham, Sch Phys & Astron, Birmingham, W Midlands, England. [Calvo Villar, E.; Endress, E.; Gago, A. M.] Pontificia Univ Catolica Peru, Secc Fis, Dept Ciencias, Lima, Peru. [Evdokimov, S.; Izucheev, V.; Kharlov, Y.; Kondratyuk, E.; Petrov, V.; Polichtchouk, B.; Sadovsky, S.; Shangaraev, A.] NRC Kurchatov Inst, SSC IHEP, Protvino, Russia. [Buhler, P.; Gruber, L.; Lehner, S.; Suzuki, K.; Weber, M.; Zmeskal, J.] Stefan Meyer Inst Subatomare Phys SMI, Vienna, Austria. [Aphecetche, L.; Audurier, B.; Batigne, G.; Erazmus, B.; Francisco, A.; Germain, M.; Martinez Garcia, G.; Molnar, L.; Morreale, A.; Pillot, P.; Ette, L. Ron; Schutz, Y.; Shabetai, A.; Stocco, D.; Zhu, J.] Univ Nantes, CNRS, IN2P3, Ecole Mines Nantes,SUBATECH, Nantes, France. [Kobdaj, C.; Poonsawat, W.] Suranaree Univ Technol, Nakhon Ratchasima, Thailand. [Cabala, J.; Cerkala, J.; Jadlovska, S.; Kopcik, M.; Oravec, M.; Voscek, D.] Tech Univ Kosice, Kosice, Slovakia. [Gotovac, S.; Mudnic, E.; Vickovic, L.] Tech Univ Split FESB, Split, Croatia. [Bartke, J.; Bhom, J.; Figiel, J.; Gladysz-Dziadus, E.; Goerlich, L.; Kowalski, M.; Matyja, A.; Mayer, C.; Otwinowski, J.; Rybicki, A.; Sputowska, I.] Polish Acad Sci, Henryk Niewodniczanski Inst Nucl Phys, Krakow, Poland. [Blair, J. T.; Gauger, E. F.; Knospe, A. G.; Markert, C.; Thomas, D.] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. [Beltran, L. G. E.; Galvan, C. D.; Leon Monzon, I.; Podesta-Lerma, P. L. M.] Univ Autonoma Sinaloa, Culiacan, Mexico. [Alves Garcia Prado, C.; Bregant, M.; Cosentino, M. R.; De, S.; de Conti, C.; Domenicis Gimenez, D.; Figueredo, M. A. S.; Jahnke, C.; Lagana Fernandes, C.; Mas, A.; Munhoz, M. G.; Natal da Luz, H.; Da Silva, A. C. Oliveira; Suaide, A. A. P.; Zanoli, H. J. C.] Univ Sao Paulo, Sao Paulo, Brazil. [Albuquerque, D. S. D.; Chinellato, D. D.; De Souza, R. D.; Takahashi, J.] Univ Estadual Campinas, Campinas, Brazil. [Cosentino, M. R.] Univ Fed ABC, Santo Andre, Brazil. [Anwar, R.; Bellwied, R.; Bianchi, L.; Jayarathna, P. H. S. Y.; Jena, S.; Knospe, A. G.; Myers, C. J.; Ng, F.; Pinsky, L.; Piyarathna, D. B.; Rana, D. B.; Timmins, A. R.; Umaka, N.] Univ Houston, Houston, TX 77004 USA. [Chang, B.; Cheynis, B.; Kim, D. J.; Rak, J.; Slupecki, M.; Snellman, T. W.; Trzaska, W. H.; Vargyas, M.; Viinikainen, J.] Univ Jyvaskyla, Jyvaskyla, Finland. [Borri, M.; Chartier, M.; Norman, J.] Univ Liverpool, Liverpool, Merseyside, England. [Bertens, R. A.; Castro, A. J.; Hughes, C.; Matyja, A.; Mazer, J.; Nattrass, C.; Read, K. F.; Scott, R.; Sharma, N.; Sorensen, S.; Witt, W. E.] Univ Tennessee, Knoxville, TN USA. [Marchisone, M.; Vilakazi, Z.] Univ Witwatersrand, Johannesburg, South Africa. [Gunji, T.; Hamagaki, H.; Hayashi, S.; Murakami, H.; Sekiguchi, Y.; Terasaki, K.; Tsuji, T.; Watanabe, Y.] Univ Tokyo, Tokyo, Japan. [Busch, O.; Chujo, T.; Esumi, S.; Hosokawa, R.; Inaba, M.; Miake, Y.; Sakai, S.; Sano, M.; Tanaka, N.; Watanabe, D.; Yokoyama, H.] Univ Tsukuba, Tsukuba, Ibaraki, Japan. [Erhardt, F.; Planinic, M.; Poljak, N.; Simatovic, G.; Utrobicic, A.] Univ Zagreb, Zagreb, Croatia. [Cheshkov, C.; Cheynis, B.; Ducroux, L.; Teyssier, B.; Tieulent, R.; Uras, A.] Univ Lyon 1, CNRS, IN2P3, IPN Lyon, Lyon, France. [Pagano, D.] Univ Brescia, Brescia, Italy. [Altsybeev, I.; Feofilov, G.; Kolojvari, A.; Kondratiev, V.; Kovalenko, V.; Vechernin, V.; Vinogradov, L.; Zarochentsev, A.] St Petersburg State Univ, V Fock Inst Phys, St Petersburg, Russia. [Ahammed, Z.; Alam, S. N.; Basu, S.; Chattopadhyay, S.; Choudhury, S.; Dubey, A. K.; Ghosh, P.; Kar, S.; Khan, S. A.; Mitra, J.; Muhuri, S.; Mukherjee, M.; Nayak, T. K.; Pal, S. K.; Patra, R. N.; Sadhu, S.; Saini, J.; Sarkar, D.; Sarkar, N.; Sheikh, A. I.; Singaraju, R.; Singhal, V.] Ctr Variable Energy Cyclotron, Kolkata, India. [Graczykowski, L. K.; Jakubowska, M. J.; Janik, M. A.; Kisiel, A.; Oleniacz, J.; Pluta, J.; Szczepankiewicz, A.; Szymanski, M.; Zbroszczyk, H.] Warsaw Univ Technol, Warsaw, Poland. [Bianchin, C.; Llope, W.; Pan, J.; Pruneau, C. A.; Pujahari, P.; Putschke, J.; Saleh, M. A.; Voloshin, S. A.] Wayne State Univ, Detroit, MI 48202 USA. [Barnafoldi, G. G.; Bencedi, G.; Berenyi, D.; Biro, G.; Boldizsar, L.; Hamar, G.; Kiss, G.; Levai, P.; Lowe, A.; Olah, L.; Pochybova, S.; Varga, D.; Vertesi, R.; Volpe, G.] Hungarian Acad Sci, Wigner Res Ctr Phys, Budapest, Hungary. [Aiola, S.; Balasubramanian, S.; Caines, H.; Connors, M. E.; Ehlers, R. J.; Epple, E.; Harris, J. W.; Lapidus, K.; Lutz, T. H.; Majka, R. D.; Mulligan, J. D.; Oh, S.; Oliver, M. H.; Smirnov, N.] Yale Univ, New Haven, CT 06520 USA. [Kang, J. H.; Kim, D.; Kim, H.; Kim, M.; Kim, T.; Kwon, Y.; Lee, S.; Song, M.] Yonsei Univ, Seoul, South Korea. [Keidel, R.] Fachsch Worms, Zentrum Technol & Telekommun, Worms, Germany. RP Adam, J (reprint author), Czech Tech Univ, Fac Nucl Sci & Phys Engn, CR-11519 Prague, Czech Republic. RI Kovalenko, Vladimir/C-5709-2013; Altsybeev, Igor/K-6687-2013; Vickovic, Linda/F-3517-2017; Fernandez Tellez, Arturo/E-9700-2017 OI Kovalenko, Vladimir/0000-0001-6012-6615; Altsybeev, Igor/0000-0002-8079-7026; Vickovic, Linda/0000-0002-9820-7960; Fernandez Tellez, Arturo/0000-0003-0152-4220 FU A.I. Alikhanyan National Science Laboratory (Yerevan Physics Institute) Foundation (ANSL); State Committee of Science and World Federation of Scientists (WFS), Armenia; Austrian Academy of Sciences and Nationalstiftung fur Forschung, Technologie und Entwicklung, Austria; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), Brazil; Universidade Federal do Rio Grande do Sul (UFRGS), Brazil; Financiadora de Estudos e Projetos (Finep), Brazil; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP), Brazil; Ministry of Science & Technology of China (MSTC), China; National Natural Science Foundation of China (NSFC), China; Ministry of Education of China (MOEC), China; Ministry of Science, Education and Sport, Croatia; Croatian Science Foundation, Croatia; Ministry of Education, Youth and Sports of the Czech Republic, Czech Republic; Danish Council for Independent Research \ Natural Sciences; Carlsberg Foundation and Danish National Research Foundation (DNRF), Denmark; Helsinki Institute of Physics (HIP), Finland; Commissariat a l'Energie Atomique (CEA); Institut National de Physique Nucleaire et de Physique des Particules (IN2P3), France; Centre National de la Recherche Scientifique (CNRS), France; Bundesministerium fur Bildung, Wissenschaft, Forschung und Technologie (BMBF), Germany; GSI Helmholtzzentrum fur Schwerionenforschung GmbH, Germany; Ministry of Education, Research and Religious Affairs, Greece; National Research, Development and Innovation Office, Hungary; Department of Atomic Energy Government of India (DAE), India; Indonesian Institute of Science, Indonesia; Centro Fermi \ Museo Storico della Fisica e Centro Studi e Ricerche Enrico Fermi, Italy; Istituto Nazionale di Fisica Nucleare (INFN), Italy; Institute for Innovative Science and Technology, Nagasaki Institute of Applied Science (IIST), Japan; Japan Society for the Promotion of Science (JSPS) KAKENHI, Japan; Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; Consejo Nacional de Ciencia (CONACYT) y Tecnologia, through Fondo de Cooperacion Internacional en Ciencia y Tecnologia (FONCICYT), Mexico; Direccion General de Asuntos del Personal Academico (DGAPA), Mexico; Nationaal instituut voor subatomaire fysica (Nikhef), Netherlands; Research Council of Norway, Norway; Commission on Science and Technology for Sustainable Development in the South (COMSATS), Pakistan; Pontificia Universidad Catolica del Peru, Peru; Ministry of Science and Higher Education, Poland; National Science Centre, Poland; Korea Institute of Science and Technology Information, Republic of Korea; National Research Foundation of Korea (NRF), Republic of Korea; Ministry of Education and Scientific Research, Institute of Atomic Physics, Romania; Romanian National Agency for Science, Technology and Innovation, Romania; Joint Institute for Nuclear Research (JINR), Russia; Ministry of Education and Science of the Russian Federation, Russia; National Research Centre Kurchatov Institute, Russia; Ministry of Education, Science, Research and Sport of the Slovak Republic, Slovakia; National Research Foundation of South Africa, South Africa; Centro de Aplicaciones Tecnologicas y Desarrollo Nuclear (CEADEN); Cubaenergia, Cuba; Ministerio de Ciencia e Innovacion, Spain; Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Spain; Swedish Research Council (VR); Knut & Alice Wallenberg Foundation (KAW), Sweden; European Organization for Nuclear Research, Switzerland; National Science and Technology Development Agency (NSDTA), Thailand; Suranaree University of Technology (SUT), Thailand; Office of the Higher Education Commission under NRU project of Thailand, Thailand; Turkish Atomic Energy Agency (TAEK), Turkey; National Academy of Sciences of Ukraine, Ukraine; Science and Technology Facilities Council (STFC), United Kingdom; National Science Foundation of the United States of America (NSF), United States of America; United States Department of Energy, Office of Nuclear Physics (DOE NP), United States of America FX The ALICE collaboration would like to thank Hannu Paukkunen for providing the pQCD calculations. The ALICE Collaboration would like to thank all its engineers and technicians for their invaluable contributions to the construction of the experiment and the CERN accelerator teams for the outstanding performance of the LHC complex. The ALICE Collaboration gratefully acknowledges the resources and support provided by all Grid centres and the Worldwide LHC Computing Grid (WLCG) collaboration. The ALICE Collaboration acknowledges the following funding agencies for their support in building and running the ALICE detector: A.I.; Alikhanyan National Science Laboratory (Yerevan Physics Institute) Foundation (ANSL), State Committee of Science and World Federation of Scientists (WFS), Armenia; Austrian Academy of Sciences and Nationalstiftung fur Forschung, Technologie und Entwicklung, Austria; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), Universidade Federal do Rio Grande do Sul (UFRGS), Financiadora de Estudos e Projetos (Finep) and Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP), Brazil; Ministry of Science & Technology of China (MSTC), National Natural Science Foundation of China (NSFC) and Ministry of Education of China (MOEC), China; Ministry of Science, Education and Sport and Croatian Science Foundation, Croatia; Ministry of Education, Youth and Sports of the Czech Republic, Czech Republic; The Danish Council for Independent Research vertical bar Natural Sciences, the Carlsberg Foundation and Danish National Research Foundation (DNRF), Denmark; Helsinki Institute of Physics (HIP), Finland; Commissariat a l'Energie Atomique (CEA) and Institut National de Physique Nucleaire et de Physique des Particules (IN2P3) and Centre National de la Recherche Scientifique (CNRS), France; Bundesministerium fur Bildung, Wissenschaft, Forschung und Technologie (BMBF) and GSI Helmholtzzentrum fur Schwerionenforschung GmbH, Germany; Ministry of Education, Research and Religious Affairs, Greece; National Research, Development and Innovation Office, Hungary; Department of Atomic Energy Government of India (DAE), India; Indonesian Institute of Science, Indonesia; Centro Fermi vertical bar Museo Storico della Fisica e Centro Studi e Ricerche Enrico Fermi and Istituto Nazionale di Fisica Nucleare (INFN), Italy; Institute for Innovative Science and Technology, Nagasaki Institute of Applied Science (IIST), Japan Society for the Promotion of Science (JSPS) KAKENHI and Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; Consejo Nacional de Ciencia (CONACYT) y Tecnologia, through Fondo de Cooperacion Internacional en Ciencia y Tecnologia (FONCICYT) and Direccion General de Asuntos del Personal Academico (DGAPA), Mexico; Nationaal instituut voor subatomaire fysica (Nikhef), Netherlands; The Research Council of Norway, Norway; Commission on Science and Technology for Sustainable Development in the South (COMSATS), Pakistan; Pontificia Universidad Catolica del Peru, Peru; Ministry of Science and Higher Education and National Science Centre, Poland; Korea Institute of Science and Technology Information and National Research Foundation of Korea (NRF), Republic of Korea; Ministry of Education and Scientific Research, Institute of Atomic Physics and Romanian National Agency for Science, Technology and Innovation, Romania; Joint Institute for Nuclear Research (JINR), Ministry of Education and Science of the Russian Federation and National Research Centre Kurchatov Institute, Russia; Ministry of Education, Science, Research and Sport of the Slovak Republic, Slovakia; National Research Foundation of South Africa, South Africa; Centro de Aplicaciones Tecnologicas y Desarrollo Nuclear (CEADEN), Cubaenergia, Cuba, Ministerio de Ciencia e Innovacion and Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Spain; Swedish Research Council (VR) and Knut & Alice Wallenberg Foundation (KAW), Sweden; European Organization for Nuclear Research, Switzerland; National Science and Technology Development Agency (NSDTA), Suranaree University of Technology (SUT) and Office of the Higher Education Commission under NRU p; roject of Thailand, Thailand; Turkish Atomic Energy Agency (TAEK), Turkey; National Academy of Sciences of Ukraine, Ukraine; Science and Technology Facilities Council (STFC), United Kingdom; National Science Foundation of the United States of America (NSF) and United States Department of Energy, Office of Nuclear Physics (DOE NP), United States of America. NR 48 TC 0 Z9 0 U1 9 U2 9 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 15 PY 2017 IS 2 AR 077 DI 10.1007/JHEP02(2017)077 PG 27 WC Physics, Particles & Fields SC Physics GA EL2AE UT WOS:000394421700001 ER PT J AU Chikara, S Fabbris, G Terzic, J Cao, G Khomskii, D Haskel, D AF Chikara, S. Fabbris, G. Terzic, J. Cao, G. Khomskii, D. Haskel, D. TI Charge partitioning and anomalous hole doping in Rh-doped Sr2IrO4 SO PHYSICAL REVIEW B LA English DT Article ID TRANSITIONS AB The simultaneous presence of sizable spin-orbit interactions and electron correlations in iridium oxides has led to predictions of novel ground states including Dirac semimetals, Kitaev spin liquids, and superconductivity. Electron and hole doping studies of spin-orbit assisted Mott insulator Sr2IrO4 are being intensively pursued due to extensive parallels with the La2CuO4 parent compound of cuprate superconductors. In particular, the mechanism of charge doping associated with replacement of Ir with Rh ions remains controversial with profound consequences for the interpretation of electronic structure and transport data. Using x-ray absorption near edge structure measurements at the Rh L, K, and Ir L edges we observe anomalous evolution of charge partitioning between Rh and Ir with Rh doping. The partitioning of charge between Rh and Ir sites progresses in a way that holes are initially doped into the J(eff) = 1/2 band at low x only to be removed from it at higher x values. This anomalous hole doping naturally explains the reentrant insulating phase in the phase diagram of Sr2Ir1-x Rh-x O-4 and ought to be considered when searching for superconductivity and other emergent phenomena in iridates doped with 4d elements. C1 [Chikara, S.; Fabbris, G.; Haskel, D.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Chikara, S.] Los Alamos Natl Lab, Natl High Magnet Field Lab, Los Alamos, NM 87545 USA. [Fabbris, G.] Washington Univ, Dept Phys, St Louis, MO 63130 USA. [Fabbris, G.] Brookhaven Natl Lab, Dept Condensed Matter Phys & Mat Sci, Upton, NY 11973 USA. [Terzic, J.; Cao, G.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Khomskii, D.] Univ Cologne, Inst Phys, Zulpicher Str 77, D-50937 Cologne, Germany. RP Haskel, D (reprint author), Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. EM haskel@aps.anl.gov RI Chikara, Shalinee/E-4654-2017; Fabbris, Gilberto/F-3244-2011 OI Fabbris, Gilberto/0000-0001-8278-4985 FU U.S. Department of Energy, Office of Science [DEAC02-06CH11357]; Laboratory-Directed Research and Development program (LDRD); U. S. National Science Foundation [DMR-1157490]; State of Florida; U.S. Department of Energy; US Department of Energy, Office of Basic Sciences [DE-SC00112704]; Early Career Award Program [1047478]; U.S. National Science Foundation [DMR-1265162, DMR-1712101]; DFG [SFB 1238]; Koeln University via German Excellence Initiative FX The authors thank Dr. Sergei Streltsov for insightful discussions. The authors would like to thank Dr. Larissa Veiga for the FDMNES calculations. The work at the Advanced Photon Source, Argonne National Laboratory, is supported by the U.S. Department of Energy, Office of Science under Grant No. DEAC02-06CH11357. Work at Los Alamos National Laboratory is supported by the Laboratory-Directed Research and Development program (LDRD). The NHMFL Pulsed-Field Facility is funded by the U. S. National Science Foundation through cooperative Grant No. DMR-1157490, the State of Florida, and the U.S. Department of Energy. Work at Brookhaven National Laboratory is supported by the US Department of Energy, Office of Basic Sciences, under Contract No. DE-SC00112704 and Early Career Award Program under Award Number 1047478. G.C. acknowledges support of U.S. National Science Foundation Grants No. DMR-1265162 and No. DMR-1712101. The work of D. Kh. is supported by DFG via the project SFB 1238 and by Koeln University via German Excellence Initiative. NR 39 TC 0 Z9 0 U1 7 U2 7 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 15 PY 2017 VL 95 IS 6 AR 060407 DI 10.1103/PhysRevB.95.060407 PG 5 WC Physics, Condensed Matter SC Physics GA EK5CA UT WOS:000393943300001 ER PT J AU Coh, S Yu, PY Aoki, Y Saito, S Louie, SG Cohen, ML AF Coh, Sinisa Yu, Peter Y. Aoki, Yuta Saito, Susumu Louie, Steven G. Cohen, Marvin L. TI Alternative structure of TiO2 with higher energy valence band edge SO PHYSICAL REVIEW B LA English DT Article ID QUASI-PARTICLE; PHOTOCATALYSIS; ABSORPTION; DYNAMICS; TITANIA; SURFACE; WATER AB We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p-like valence band maximum than pristine TiO2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure is unique when considering a large subspace of possible structural distortions of TiO2 anatase. We propose two routes towards this state and argue that one of them might have been realized in the recently discovered so-called black TiO2. C1 [Coh, Sinisa; Yu, Peter Y.; Louie, Steven G.; Cohen, Marvin L.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Coh, Sinisa; Yu, Peter Y.; Louie, Steven G.; Cohen, Marvin L.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Aoki, Yuta; Saito, Susumu] Tokyo Inst Technol, Dept Phys, Meguro Ku, 2-12-1 Oh Okayama, Tokyo 1528551, Japan. [Coh, Sinisa] Univ Calif Riverside, Mech Engn, Mat Sci & Engn, Riverside, CA 92521 USA. RP Coh, S (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Coh, S (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Coh, S (reprint author), Univ Calif Riverside, Mech Engn, Mat Sci & Engn, Riverside, CA 92521 USA. EM sinisacoh@gmail.com FU Theory of Materials Program at the Lawrence Berkeley National Lab - Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, U.S. Department of Energy [DE-AC02-05CH11231]; MEXT Japan Elements Strategy Initiative; JSPS KAKENHI Grant [JP25107005]; JSPS [JP14J11856] FX This work was supported the Theory of Materials Program at the Lawrence Berkeley National Lab, funded by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by the DOE at Lawrence Berkeley National Laboratory's NERSC facility. S.S. acknowledges support from the MEXT Japan Elements Strategy Initiative to Form Core Research Center, and JSPS KAKENHI Grant No. JP25107005. Y.A. acknowledge support from JSPS Grant No. JP14J11856. NR 24 TC 0 Z9 0 U1 7 U2 7 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 15 PY 2017 VL 95 IS 8 AR 085422 DI 10.1103/PhysRevB.95.085422 PG 7 WC Physics, Condensed Matter SC Physics GA EK5CG UT WOS:000393943900006 ER PT J AU Huffman, TJ Hendriks, C Walter, EJ Yoon, J Ju, H Smith, R Carr, GL Krakauer, H Qazilbash, MM AF Huffman, T. J. Hendriks, C. Walter, E. J. Yoon, Joonseok Ju, Honglyoul Smith, R. Carr, G. L. Krakauer, H. Qazilbash, M. M. TI Insulating phases of vanadium dioxide are Mott-Hubbard insulators SO PHYSICAL REVIEW B LA English DT Article ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CR-DOPED VO2; STRUCTURAL ASPECTS; TRANSITION; DYNAMICS; V0.985AL0.015O2; TEMPERATURE; V1-XCRXO2; STRESS AB We present comprehensive broadband optical spectroscopy data on two insulating phases of vanadium dioxide (VO2): monoclinic M-2 and triclinic. The main result of our work is that the energy gap and the electronic structure are essentially unaltered by the first-order structural phase transition between the M-2 and triclinic phases. Moreover, the optical interband features in the M-2 and triclinic phases are remarkably similar to those observed in the well-studied monoclinic M-1 insulating phase of VO2. As the energy gap is insensitive to the different lattice structures of the three insulating phases, we rule out vanadium-vanadium pairing (the Peierls component) as the dominant contributor to the opening of the gap. Rather, the energy gap arises primarily from intra-atomic Coulomb correlations. C1 [Huffman, T. J.; Hendriks, C.; Walter, E. J.; Krakauer, H.; Qazilbash, M. M.] Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA. [Yoon, Joonseok; Ju, Honglyoul] Yonsei Univ, Dept Phys, Seoul 120749, South Korea. [Smith, R.; Carr, G. L.] Brookhaven Natl Lab, Photon Sci, Upton, NY 11973 USA. RP Qazilbash, MM (reprint author), Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA. EM mumtaz@wm.edu OI Yoon, Joonseok/0000-0001-5937-1787 FU NSF DMR [1255156]; Jeffress Memorial Trust [J-1014]; ONR [N000141211042]; National Research Foundation of Korea [NRF-2015R1D1A1A01059297] FX M.M.Q. acknowledges financial support from NSF DMR (Grant No. 1255156) and the Jeffress Memorial Trust (Grant No. J-1014). H.K. acknowledges support from ONR (Grant No. N000141211042) and from the computational facilities at the College of William and Mary. H.J. acknowledges support from National Research Foundation of Korea (NRF-2015R1D1A1A01059297). The authors thank Dr. Nobumichi Tamura for discussions on the assignment of twins in the M2 and T phases based on the x-ray diffraction data. NR 52 TC 0 Z9 0 U1 12 U2 12 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 15 PY 2017 VL 95 IS 7 AR 075125 DI 10.1103/PhysRevB.95.075125 PG 6 WC Physics, Condensed Matter SC Physics GA EK5CD UT WOS:000393943600001 ER PT J AU Pelc, D Grafe, HJ Gu, GD Pozek, M AF Pelc, D. Grafe, H. -J. Gu, G. D. Pozek, M. TI Cu nuclear magnetic resonance study of charge and spin stripe order in La1.875Ba0.125CuO4 SO PHYSICAL REVIEW B LA English DT Article ID TEMPERATURE STRUCTURAL TRANSITION; CU-63 NQR; RELAXATION; DYNAMICS; PHASE; NMR; (LA1-XBAX)2CUO4; SUPERCONDUCTOR; RECOVERY; X=0.06 AB We present a Cu nuclear magnetic/quadrupole resonance study of the charge stripe ordered phase of LBCO, with detection of previously unobserved ("wiped-out") signal. We show that spin-spin and spin-lattice relaxation rates are strongly enhanced in the charge ordered phase, explaining the apparent signal decrease in earlier investigations. The enhancement is caused by magnetic, rather than charge fluctuations, conclusively confirming the long-suspected assumption that spin fluctuations are responsible for the wipeout effect. Observation of the full Cu signal enables insight into the spin and charge dynamics of the stripe-ordered phase, and measurements in external magnetic fields provide information on the nature and suppression of spin fluctuations associated with charge order. We find glassy spin dynamics, in agreement with previous work, and incommensurate static charge order with charge modulation amplitude similar to other cuprate compounds, suggesting that the amplitude of charge stripes is universal in the cuprates. C1 [Pelc, D.; Pozek, M.] Univ Zagreb, Fac Sci, Dept Phys, Bijenicka 32, HR-10000 Zagreb, Croatia. [Grafe, H. -J.] Inst Solid State Res, IFW Dresden, POB 270116, D-01171 Dresden, Germany. [Gu, G. D.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Pozek, M (reprint author), Univ Zagreb, Fac Sci, Dept Phys, Bijenicka 32, HR-10000 Zagreb, Croatia. EM mpozek@phy.hr FU Croatian Science Foundation (HRZZ) [IP-11-2013-2729]; Office of Basic Energy Sciences, U.S. Department of Energy [DE-SC00112704] FX Discussions with J. M. Tranquada, A. Dulcic, and M. Grbic and the assistance of B. Mihaljevic in NQR experiments are gratefully acknowledged. D. P. and M. P. acknowledge funding by the Croatian Science Foundation (HRZZ) under Grant No. IP-11-2013-2729. The work at Brookhaven National Laboratory was supported by the Office of Basic Energy Sciences, U.S. Department of Energy, under Contract No. DE-SC00112704. NR 49 TC 0 Z9 0 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 15 PY 2017 VL 95 IS 5 AR 054508 DI 10.1103/PhysRevB.95.054508 PG 8 WC Physics, Condensed Matter SC Physics GA EK5BR UT WOS:000393942400008 ER PT J AU Taddei, KM Allred, JM Bugaris, DE Lapidus, SH Krogstad, MJ Claus, H Chung, DY Kanatzidis, MG Osborn, R Rosenkranz, S Chmaissem, O AF Taddei, K. M. Allred, J. M. Bugaris, D. E. Lapidus, S. H. Krogstad, M. J. Claus, H. Chung, D. Y. Kanatzidis, M. G. Osborn, R. Rosenkranz, S. Chmaissem, O. TI Observation of the magnetic C-4 phase in Ca1-xNaxFe2As2 and its universality in the hole-doped 122 superconductors SO PHYSICAL REVIEW B LA English DT Article ID SPIN-DENSITY-WAVE; T-C; BA1-XKXFE2AS2; TRANSITION AB Since its discovery in 2014, the magnetic tetragonal C-4 phase has been identified in a growing number of hole-doped 122 Fe-based superconducting compounds. Exhibiting a unique double-Q magnetic structure and a strong competition with both superconducting and magnetic order parameters, the C-4 phase and the conditions of its formation are of significant interest to understanding the fundamental mechanisms in these materials. Particularly, separating the importance of direct changes to the relative size of hole and electron pockets at the Fermi surface (achieved via charge doping) from the role of structural changes due to differences of ionic radii of dopants is useful to determine the underlying parameter which causes the C-4 instability. Here, we report the discovery of the C-4 phase in a fourth member of the hole-doped 122 materials Ca1-xNaxFe2As2 (0.20 <= x <= 0.50) as determined from neutron and x-ray powder diffraction studies. The maximum of the C-4 dome is observed at x = 0.44 with a reentrant temperature T-r = 52 K and an extent of Delta x similar to 0.07 in composition. It is observed that for a range of compositions within the C-4 dome (0.40 <= x <= 0.42), there is a second reentrance (Tr-2 < Tr) where the antiferromagnetic C-2 phase is recovered-a feature previously only seen in Ba1-xKxFe2As2. A phase diagram is presented for Ca1-xNaxFe2As2 and compared to the other Na-doped 122' s-A(1-x)Na(x)Fe(2)As(2) with A = Ba, Sr, and Ca. The structural parameters for these three systems are compared and the importance of the "chemical pressure" due to changing the A-site ion (A = Ba, Sr, Ca) is discussed. C1 [Taddei, K. M.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Taddei, K. M.; Krogstad, M. J.; Chmaissem, O.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Taddei, K. M.; Allred, J. M.; Bugaris, D. E.; Krogstad, M. J.; Claus, H.; Chung, D. Y.; Kanatzidis, M. G.; Osborn, R.; Rosenkranz, S.; Chmaissem, O.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Lapidus, S. H.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Kanatzidis, M. G.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. RP Taddei, KM (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.; Taddei, KM (reprint author), Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.; Taddei, KM (reprint author), Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. EM taddeikm@ornl.gov RI Rosenkranz, Stephan/E-4672-2011 OI Rosenkranz, Stephan/0000-0002-5659-0383 FU U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The work at the Materials Science Division of Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. Research conducted at ORNL's High Flux Isotope Reactor and Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-06CH11357. The authors thank A. Huq and P. Whitfield for providing help during experimental data collection and analysis. NR 51 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 15 PY 2017 VL 95 IS 6 AR 064508 DI 10.1103/PhysRevB.95.064508 PG 9 WC Physics, Condensed Matter SC Physics GA EK5CA UT WOS:000393943300009 ER PT J AU Young, SM Manni, S Shao, JP Canfield, PC Kolmogorov, AN AF Young, Steve M. Manni, S. Shao, Junping Canfield, Paul C. Kolmogorov, Aleksey N. TI BaSn2: A wide-gap strong topological insulator SO PHYSICAL REVIEW B LA English DT Article ID EXPERIMENTAL REALIZATION; DIRAC SEMIMETAL; BI2SE3; STATE; ROBUSTNESS; CHEMISTRY; TRANSPORT; GROWTH AB BaSn2 has been shown to form as layers of buckled stanene intercalated by barium ions. However, despite an apparently straightforward synthesis and significant interest in stanene as a topological material, BaSn2 has been left largely unexplored, and has only recently been recognized as a potential topological insulator. Belonging to neither the lead nor bismuth chalcogenide families, it would represent a unique manifestation of the topological insulating phase. Here we present a detailed investigation of BaSn2, using both ab initio and experimental methods. First-principles calculations demonstrate that this overlooked material is indeed a strong, wide-gap topological insulator with a bulk band gap of 200 meV. We characterize the surface state dependence on termination chemistry, providing guidance for experimental efforts to measure and manipulate its topological properties. Additionally, through ab initio modeling and synthesis experiments, we explore the stability and accessibility of this phase, revealing a complicated phase diagram that indicates a challenging path to obtaining single crystals. C1 [Young, Steve M.] US Naval Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA. [Manni, S.; Canfield, Paul C.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Shao, Junping; Kolmogorov, Aleksey N.] SUNY Binghamton, Dept Phys Appl Phys & Astron, Binghamton, NY 13902 USA. [Canfield, Paul C.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. RP Young, SM (reprint author), US Naval Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA. FU National Research Council Research Associateship Award at the US Naval Research Laboratory; NSF [DMR-1410514]; U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering; U.S. Department of Energy [DE-AC02-07CH11358]; Gordon and Betty Moore Foundations EPiQS Initiative [GBMF4411] FX S.M.Y. was supported by a National Research Council Research Associateship Award at the US Naval Research Laboratory. J.S. and A.N.K. acknowledge the NSF support (Award No. DMR-1410514). The work in Ames was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. The research was performed at the Ames Laboratory. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. In addition, S.M. was supported by the Gordon and Betty Moore Foundations EPiQS Initiative through Grant GBMF4411. NR 72 TC 0 Z9 0 U1 10 U2 10 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 15 PY 2017 VL 95 IS 8 AR 085116 DI 10.1103/PhysRevB.95.085116 PG 8 WC Physics, Condensed Matter SC Physics GA EK5CG UT WOS:000393943900003 ER PT J AU Rotureau, J Danielewicz, P Hagen, G Nunes, FM Papenbrock, T AF Rotureau, J. Danielewicz, P. Hagen, G. Nunes, F. M. Papenbrock, T. TI Optical potential from first principles SO PHYSICAL REVIEW C LA English DT Article ID NUCLEAR-REACTIONS; GREENS-FUNCTION; UNIFIED THEORY; SCATTERING; DENSITY; PHYSICS AB We develop a method to construct a microscopic optical potential from chiral interactions for nucleonnucleus scattering. The optical potential is constructed by combining the Green's function approach with the coupled-cluster method. To deal with the poles of the Green's function along the real energy axis we employ a Berggren basis in the complex energy plane combined with the Lanczos method. Using this approach, we perform a proof-of-principle calculation of the optical potential for the elastic neutron scattering on O-16. For the computation of the ground state of O-16, we use the coupled-cluster method in the singles-and-doubles approximation, while for theA +/- 1 nucleiwe use particle-attached/ removed equation-of-motionmethod truncated at two-particle-one-hole and one-particle-two-hole excitations, respectively. We verify the convergence of the optical potential and scattering phase shifts with respect to the model-space size and the number of discretized complex continuum states. We also investigate the absorptive component of the optical potential (which reflects the opening of inelastic channels) by computing its imaginary volume integral and find an almost negligible absorptive component at low energies. To shed light on this result, we computed excited states of O-16 using the equation-of-motion coupled-cluster method with singles-and-doubles excitations and we found no low-lying excited states below 10MeV. Furthermore, most excited states have a dominant two-particle-two-hole component, making higher-order particle-hole excitations necessary to achieve a precise description of these core-excited states. We conclude that the reduced absorption at low energies can be attributed to the lack of correlations coming from the low-order cluster truncation in the employed coupled-cluster method. C1 [Rotureau, J.; Danielewicz, P.; Nunes, F. M.] Michigan State Univ, NSCL, FRIB Lab, E Lansing, MI 48824 USA. [Rotureau, J.] Oak Ridge Natl Lab, JINPA, Oak Ridge, TN 37831 USA. [Danielewicz, P.; Nunes, F. M.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Hagen, G.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [Hagen, G.; Papenbrock, T.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. RP Rotureau, J (reprint author), Michigan State Univ, NSCL, FRIB Lab, E Lansing, MI 48824 USA.; Rotureau, J (reprint author), Oak Ridge Natl Lab, JINPA, Oak Ridge, TN 37831 USA. RI rotureau, jimmy/B-2365-2013 FU Office of Nuclear Physics, U.S. Department of Energy [DE-FG02-96ER40963, DE-FG52-08NA28552, DE-SC0008499]; Field Work Proposal ERKBP57 at Oak Ridge National Laboratory (ORNL); National Science Foundation [PHY-1520929, PHY-1403906]; Office of Science of the Department of Energy [DE-AC05-00OR22725]; U.S. Department of Energy [DE-AC05-00OR22725]; United States Government; Department of Energy FX We acknowledge beneficial discussions with Carlo Barbieri, Willem Dickhoff, Charlotte Elster, Gregory Potel and R. C. Johnson. This work was supported by the Office of Nuclear Physics, U.S. Department of Energy under Contracts No. DE-FG02-96ER40963, No. DE-FG52-08NA28552 (RIBSS Center), and No. DE-SC0008499 (NUCLEI SciDAC collaboration), and by the Field Work Proposal ERKBP57 at Oak Ridge National Laboratory (ORNL). We also acknowledge the support of the National Science Foundation under Grants No. PHY-1520929 and No. PHY-1403906. Computer time was provided by the Institute for Cyber-Enabled Research at Michigan State University and the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Oak Ridge Leadership Computing Facility located at ORNL, which is supported by the Office of Science of the Department of Energy under Contract No. DE-AC05-00OR22725.; This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. (http://energy.gov/downloads/doe-public-access-plan). NR 55 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 15 PY 2017 VL 95 IS 2 AR 024315 DI 10.1103/PhysRevC.95.024315 PG 11 WC Physics, Nuclear SC Physics GA EK5CI UT WOS:000393944100003 ER PT J AU Vogt, A Birkenbach, B Reiter, P Blazhev, A Siciliano, M Hadynska-Klek, K Valiente-Dobon, JJ Wheldon, C Teruya, E Yoshinaga, N Arnswald, K Bazzacco, D Bowry, M Bracco, A Bruyneel, B Chakrawarthy, RS Chapman, R Cline, D Corradi, L Crespi, FCL Cromaz, M de Angelis, G Eberth, J Fallon, P Farnea, E Fioretto, E Freeman, SJ Fu, B Gadea, A Geibel, K Gelletly, W Gengelbach, A Giaz, A Gorgen, A Gottardo, A Hayes, AB Hess, H Hirsch, R Hua, H John, PR Jolie, J Jungclaus, A Kaya, L Korten, W Lee, IY Leoni, S Lewandowski, L Liang, X Lunardi, S Macchiavelli, AO Menegazzo, R Mengoni, D Michelagnoli, C Mijatovic, T Montagnoli, G Montanari, D Muller-Gatermann, C Napoli, D Pearson, CJ Pellegri, L Podolyak, Z Pollarolo, G Pullia, A Queiser, M Radeck, F Recchia, F Regan, PH Rosiak, D Saed-Samii, N Sahin, E Scarlassara, F Schneiders, D Seidlitz, M Siebeck, B Sletten, G Smith, JF Soderstrom, PA Stefanini, AM Steinbach, T Stezowski, O Szilner, S Szpak, B Teng, R Ur, C Vandone, V Warner, DD Wiens, A Wu, CY Zell, KO AF Vogt, A. Birkenbach, B. Reiter, P. Blazhev, A. Siciliano, M. Hadynska-Klek, K. Valiente-Dobon, J. J. Wheldon, C. Teruya, E. Yoshinaga, N. Arnswald, K. Bazzacco, D. Bowry, M. Bracco, A. Bruyneel, B. Chakrawarthy, R. S. Chapman, R. Cline, D. Corradi, L. Crespi, F. C. L. Cromaz, M. de Angelis, G. Eberth, J. Fallon, P. Farnea, E. Fioretto, E. Freeman, S. J. Fu, B. Gadea, A. Geibel, K. Gelletly, W. Gengelbach, A. Giaz, A. Gorgen, A. Gottardo, A. Hayes, A. B. Hess, H. Hirsch, R. Hua, H. John, P. R. Jolie, J. Jungclaus, A. Kaya, L. Korten, W. Lee, I. Y. Leoni, S. Lewandowski, L. Liang, X. Lunardi, S. Macchiavelli, A. O. Menegazzo, R. Mengoni, D. Michelagnoli, C. Mijatovic, T. Montagnoli, G. Montanari, D. Mueller-Gatermann, C. Napoli, D. Pearson, C. J. Pellegri, L. Podolyak, Zs. Pollarolo, G. Pullia, A. Queiser, M. Radeck, F. Recchia, F. Regan, P. H. Rosiak, D. Saed-Samii, N. Sahin, E. Scarlassara, F. Schneiders, D. Seidlitz, M. Siebeck, B. Sletten, G. Smith, J. F. Soderstrom, P. -A. Stefanini, A. M. Steinbach, T. Stezowski, O. Szilner, S. Szpak, B. Teng, R. Ur, C. Vandone, V. Warner, D. D. Wiens, A. Wu, C. Y. Zell, K. O. TI Isomers and high-spin structures in the N=81 isotones Xe-135 and Ba-137 SO PHYSICAL REVIEW C LA English DT Article ID NUCLEAR-DATA SHEETS; DECAY; GAMMASPHERE; EVAPORATION; DETECTOR; CE-139; STATES; LEVEL AB The high-spin structures and isomers of the N = 81 isotones Xe-135 and Ba-137 are investigated after multinucleon-transfer (MNT) and fusion-evaporation reactions. Both nuclei are populated (i) in Xe-136+ U-238 and (ii) Xe-136+ Pb-208 MNT reactions employing the high-resolution Advanced Gamma Tracking Array (AGATA) coupled to the magnetic spectrometer PRISMA, (iii) in the Xe-136+ Pt-198 MNT reaction employing the gamma-ray array GAMMASPHERE in combination with the gas-detector array CHICO, and (iv) via a B-11+ Te-130 fusion-evaporation reaction with the HORUS gamma-ray array at the University of Cologne. The high-spin level schemes of Xe-135 and Ba-137 are considerably extended to higher energies. The 2058-keV (19/2(-)) state in Xe-135 is identified as an isomer, closing a gap in the systematics along the N = 81 isotones. Its half-life is measured to be 9.0(9) ns, corresponding to a reduced transition probability of B(E2,19/2(-) -> 15/2(-)) = 0.52(6) W.u. The experimentally deduced reduced transition probabilities of the isomeric states are compared to shell-model predictions. Latest shell-model calculations reproduce the experimental findings generally well and provide guidance to the interpretation of the new levels. C1 [Vogt, A.; Birkenbach, B.; Reiter, P.; Blazhev, A.; Arnswald, K.; Eberth, J.; Fu, B.; Geibel, K.; Hess, H.; Hirsch, R.; Jolie, J.; Kaya, L.; Lewandowski, L.; Liang, X.; Mueller-Gatermann, C.; Queiser, M.; Radeck, F.; Rosiak, D.; Saed-Samii, N.; Schneiders, D.; Seidlitz, M.; Siebeck, B.; Steinbach, T.; Wiens, A.; Zell, K. O.] Univ Cologne, Inst Kernphys, D-50937 Cologne, Germany. [Siciliano, M.; John, P. R.; Lunardi, S.; Mengoni, D.; Michelagnoli, C.; Montagnoli, G.; Montanari, D.; Recchia, F.; Scarlassara, F.] Univ Padua, Dipartimento Fis & Astron, I-35131 Padua, Italy. [Siciliano, M.; Hadynska-Klek, K.; Valiente-Dobon, J. J.; Corradi, L.; de Angelis, G.; Fioretto, E.; Gottardo, A.; Napoli, D.; Sahin, E.; Stefanini, A. M.] Ist Nazl Fis Nucl, Lab Nazl Legnaro, I-35020 Legnaro, Italy. [Wheldon, C.] Univ Birmingham, Sch Phys & Astron, Birmingham B15 2TT, W Midlands, England. [Teruya, E.; Yoshinaga, N.] Saitama Univ, Dept Phys, Saitama 3388570, Japan. [Bazzacco, D.; Farnea, E.; John, P. R.; Lunardi, S.; Menegazzo, R.; Mengoni, D.; Michelagnoli, C.; Montagnoli, G.; Montanari, D.; Recchia, F.; Scarlassara, F.; Ur, C.] Ist Nazl Fis Nucl, Sez Padova, I-35131 Padua, Italy. [Bowry, M.; Gelletly, W.; Pearson, C. J.; Podolyak, Zs.; Regan, P. H.] Univ Surrey, Dept Phys, Surrey GU2 7XH, England. [Bracco, A.; Crespi, F. C. L.; Giaz, A.; Leoni, S.; Pellegri, L.; Pullia, A.; Vandone, V.] Univ Milan, Dipartimento Fis, I-20133 Milan, Italy. [Bracco, A.; Crespi, F. C. L.; Giaz, A.; Leoni, S.; Pellegri, L.; Pullia, A.; Vandone, V.] Ist Nazl Fis Nucl, Sez Milano, I-20133 Milan, Italy. [Bruyneel, B.] CEA Saclay, Serv Phys Nucl, F-91191 Gif Sur Yvette, France. [Chakrawarthy, R. S.; Freeman, S. J.] Univ Manchester, Schuster Lab, Dept Phys & Astron, Manchester M13 9PL, Lancs, England. [Chapman, R.; Smith, J. F.] Univ West Scotland, Sch Engn & Comp, SUPA, Paisley PA1 2BE, Renfrew, Scotland. [Cline, D.; Hayes, A. B.; Hua, H.; Teng, R.; Wu, C. Y.] Univ Rochester, Dept Phys, Rochester, NY 14627 USA. [Cromaz, M.; Fallon, P.; Gorgen, A.; Lee, I. Y.; Macchiavelli, A. O.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Gadea, A.] Univ Valencia, CSIC, Inst Fis Corpuscular, E-46071 Valencia, Spain. [Gengelbach, A.; Soderstrom, P. -A.] Uppsala Univ, Dept Phys & Astron, SE-75121 Uppsala, Sweden. [Gorgen, A.] Univ Oslo, Dept Phys, POB 1048, N-0316 Blindern, Norway. [Gorgen, A.; Korten, W.] Univ Paris Saclay, CEA, Inst Rech Fondamentale Univers, F-91191 Gif Sur Yvette, France. [Jungclaus, A.] CSIC, Inst Estruct Mat, E-28006 Madrid, Spain. [Mengoni, D.] Univ West Scotland, Nucl Phys Res Grp, High St, Paisley PA1 2BE, Renfrew, Scotland. [Mijatovic, T.; Szilner, S.] Rudjer Boskovic Inst, HR-10002 Zagreb, Croatia. [Pollarolo, G.] Univ Turin, Dipartimento Fis Teor, I-10125 Turin, Italy. [Pollarolo, G.] Ist Nazl Fis Nucl, I-10125 Turin, Italy. [Regan, P. H.] Natl Phys Lab, Radioact Grp, Teddington TW11 0LW, Middx, England. [Sletten, G.] Univ Copenhagen, Niels Bohr Inst, Blegdamsvej 17, DK-2100 Copenhagen, Denmark. [Stezowski, O.] Univ Lyon 1, CNRS, IN2P3, IPNL,UMR5822, F-69622 Villeurbanne, France. [Szpak, B.] H Niewodniczanski Inst Nucl Phys, PAN, PL-31342 Krakow, Poland. [Warner, D. D.] CCLRC Daresbury Lab, Warrington WA4 4AD, Cheshire, England. [Farnea, E.; Warner, D. D.] Inst Laue Langevin, F-38042 Grenoble 9, France. [Montanari, D.] Univ Strasbourg, USIAS, IPHC CNRS, F-67037 Strasbourg 2, France. [Pearson, C. J.] TRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada. [Sahin, E.] Univ Oslo, Dept Phys, POB 1048, N-0316 Oslo, Norway. [Soderstrom, P. -A.] RIKEN, Nishina Ctr, Wako, Saitama 3510198, Japan. [Wu, C. Y.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Vogt, A (reprint author), Univ Cologne, Inst Kernphys, D-50937 Cologne, Germany. EM andreas.vogt@ikp.uni-koeln.de FU German BMBF [05P12PKFNE TP4]; European Union [262010-ENSAR]; Spanish Ministerio de Ciencia e Innovacion [FPA2011-29854-C04]; Spanish Ministerio de Economia y Competitividad [FPA2014-57196-C5]; UK Science and Technology Facilities Council (STFC); US National Science Foundation (NSF); Bonn-Cologne Graduate School of Physics and Astronomy (BCGS); Generalitat Valenciana, Spain [PROMETEOII/2014/019]; EU under the Fonds Europeen de Developpement Economique et Regional program; [26.10429] FX We thank the IKP FN Tandem accelerator team for the professional support during the experiment. The research leading to these results has received funding from the German BMBF under Contract No. 05P12PKFNE TP4, from the European Union Seventh Framework Programme FP7/2007-2013 under Grant Agreement No. 262010-ENSAR, from the Spanish Ministerio de Ciencia e Innovacion under Contract No. FPA2011-29854-C04, from the Spanish Ministerio de Economia y Competitividad under Contract No. FPA2014-57196-C5, from the UK Science and Technology Facilities Council (STFC), and from the US National Science Foundation (NSF). E. T. and N. Y. were supported by a Grant-in-Aid for Japan Society for the Promotion of Science (JSPS) Fellows (Grant No. 26.10429). A. V. and L. K. thank the Bonn-Cologne Graduate School of Physics and Astronomy (BCGS) for financial support. One of the authors (A. Gadea) has been supported by the Generalitat Valenciana, Spain, under the grant PROMETEOII/2014/019, and by the EU under the Fonds Europeen de Developpement Economique et Regional program. NR 75 TC 0 Z9 0 U1 4 U2 4 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 15 PY 2017 VL 95 IS 2 AR 024316 DI 10.1103/PhysRevC.95.024316 PG 17 WC Physics, Nuclear SC Physics GA EK5CI UT WOS:000393944100004 ER PT J AU Bousso, R Moosa, M AF Bousso, Raphael Moosa, Mudassir TI Dynamics and observer dependence of holographic screens SO PHYSICAL REVIEW D LA English DT Article ID BLACK-HOLE DYNAMICS; HORIZON; ENERGY AB We study the evolution of holographic screens, both generally and in explicit examples, including cosmology and gravitational collapse. A screen H consists of a one-parameter sequence of maximal surfaces called leaves. Its causal structure is nonrelativistic. Each leaf can store all of the quantum information on a corresponding null slice holographically at no more than one bit per Planck area. Therefore, we expect the screen geometry to reflect certain coarse-grained quantities in the quantum gravity theory. In a given spacetime, there are many different screens, which are naturally associated with different observers. We find that this ambiguity corresponds precisely to the free choice of a single function on H. We also consider the background-free construction of H, where the spacetime is not given. The evolution equations then constrain aspects of the full spacetime and the screen's embedding in it. C1 [Bousso, Raphael; Moosa, Mudassir] Univ Calif Berkeley, Ctr Theoret Phys, Berkeley, CA 94720 USA. [Bousso, Raphael; Moosa, Mudassir] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Bousso, Raphael; Moosa, Mudassir] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Bousso, R; Moosa, M (reprint author), Univ Calif Berkeley, Ctr Theoret Phys, Berkeley, CA 94720 USA.; Bousso, R; Moosa, M (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Bousso, R; Moosa, M (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM bousso@lbl.gov; mudassir.moosa@berkeley.edu OI Moosa, Mudassir/0000-0003-4510-4527 FU Berkeley Center for Theoretical Physics; National Science Foundation [1521446, 1316783]; FQXi; US Department of Energy [DE-AC02-05CH11231] FX It is a pleasure to thank N. Engelhardt, B. Krishnan, N. Obers, and M. Rangamani for discussions. This work was supported in part by the Berkeley Center for Theoretical Physics, by the National Science Foundation (Grant Nos. 1521446 and 1316783), by FQXi, and by the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 43 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD FEB 15 PY 2017 VL 95 IS 4 AR 046005 DI 10.1103/PhysRevD.95.046005 PG 16 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EK5CS UT WOS:000393945100005 ER PT J AU Berlijn, T Snijders, PC Delaire, O Zhou, HD Maier, TA Cao, HB Chi, SX Matsuda, M Wang, Y Koehler, MR Kent, PRC Weitering, HH AF Berlijn, T. Snijders, P. C. Delaire, O. Zhou, H. -D. Maier, T. A. Cao, H. -B. Chi, S. -X. Matsuda, M. Wang, Y. Koehler, M. R. Kent, P. R. C. Weitering, H. H. TI Itinerant Antiferromagnetism in RuO2 SO PHYSICAL REVIEW LETTERS LA English DT Article ID RUTHENIUM DIOXIDE; ELECTRONIC-STRUCTURE; TRANSITION-METALS; MAGNETISM; SPECTRA; ABSORPTION; CATALYSIS; TRANSPORT; INSULATOR; SURFACE AB Bulk rutile RuO2 has long been considered a Pauli paramagnet. Here we report that RuO2 exhibits a hitherto undetected lattice distortion below approximately 900 K. The distortion is accompanied by antiferromagnetic order up to at least 300 K with a small room temperature magnetic moment of approximately 0.05 mu(B) as evidenced by polarized neutron diffraction. Density functional theory plus U (DFT + U) calculations indicate that antiferromagnetism is favored even for small values of the Hubbard U of the order of 1 eV. The antiferromagnetism may be traced to a Fermi surface instability, lifting the band degeneracy imposed by the rutile crystal field. The combination of high Neel temperature and small itinerant moments make RuO2 unique among ruthenate compounds and among oxide materials in general. C1 [Berlijn, T.; Maier, T. A.; Kent, P. R. C.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Berlijn, T.; Maier, T. A.; Kent, P. R. C.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. [Snijders, P. C.; Delaire, O.; Wang, Y.; Weitering, H. H.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Snijders, P. C.; Zhou, H. -D.; Weitering, H. H.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Delaire, O.] Duke Univ, Mech Engn & Mat Sci, Durham, NC 27708 USA. [Cao, H. -B.; Chi, S. -X.; Matsuda, M.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Koehler, M. R.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Berlijn, T (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Berlijn, T (reprint author), Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. RI Matsuda, Masaaki/A-6902-2016 OI Matsuda, Masaaki/0000-0003-2209-9526 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; Gordon and Betty Moore Foundations EPiQS Initiative [GBM F4416]; Scientific User Facilities Division, Office of Basic Energy Sciences; U.S. Department of Energy; Office of Science of the U. S. DOE [DE-AC02-05CH11231]; [NSF-DMR-1350002] FX We thank Veerle Keppens for the use of her laboratory equipment. The research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division (T.B., P.C.S., O.D., Y.W., P.R. C.K., H.H.W.). Work by T. A. M. (response function calculation) was performed at the Center for Nanophase Materials Sciences, a DOE Office of Science user facility. H. D. Z. (crystal growth, XRD and low temperature susceptibility measurements) acknowledges support from NSF-DMR-1350002. M. R. K. (high temperature susceptibility measurements) acknowledges support from the Gordon and Betty Moore Foundations EPiQS Initiative through Grant No. GBM F4416. Research at ORNL's High Flux Isotope Reactor (H. B. C., M. M., S. X. C.) was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U. S. DOE under Contract No. DE-AC02-05CH11231. NR 48 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 15 PY 2017 VL 118 IS 7 AR 077201 DI 10.1103/PhysRevLett.118.077201 PG 6 WC Physics, Multidisciplinary SC Physics GA EK7HP UT WOS:000394097100008 PM 28256891 ER PT J AU Cousineau, S Rakhman, A Kay, M Aleksandrov, A Danilov, V Gorlov, T Liu, Y Plum, M Shishlo, A Johnson, D AF Cousineau, Sarah Rakhman, Abdurahim Kay, Martin Aleksandrov, Alexander Danilov, Viatcheslav Gorlov, Timofey Liu, Yun Plum, Michael Shishlo, Andrei Johnson, David TI First Demonstration of Laser-Assisted Charge Exchange for Microsecond Duration H- Beams SO PHYSICAL REVIEW LETTERS LA English DT Article AB This Letter reports on the first demonstration of laser-assisted H- charge exchange for microsecond duration H- beam pulses. Laser-assisted charge exchange injection is a breakthrough technology that overcomes long-standing limitations associated with the traditional method of producing high intensity, time structured beams of protons in accelerators via the use of carbon foils for charge exchange injection. The central theme of this experiment is the demonstration of novel techniques that reduce the laser power requirement to allow high efficiency stripping of microsecond duration beams with commercial laser technology. C1 [Cousineau, Sarah; Rakhman, Abdurahim; Kay, Martin] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37966 USA. [Cousineau, Sarah; Aleksandrov, Alexander; Danilov, Viatcheslav; Gorlov, Timofey; Liu, Yun; Plum, Michael; Shishlo, Andrei] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Johnson, David] Fermilab Natl Lab, Batavia, IL 60510 USA. RP Cousineau, S (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37966 USA.; Cousineau, S (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM mcousin2@utk.edu FU U.S. DOE [DE-FG02-13ER41967]; UT-Battelle, LLC [DE-AC0500OR22725] FX This work has been partially supported by U.S. DOE Grant No. DE-FG02-13ER41967. ORNL is managed by UT-Battelle, LLC, under Contract No. DE-AC0500OR22725 for the U.S. Department of Energy. NR 14 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD FEB 15 PY 2017 VL 118 IS 7 AR 074801 DI 10.1103/PhysRevLett.118.074801 PG 5 WC Physics, Multidisciplinary SC Physics GA EK7HP UT WOS:000394097100006 PM 28256874 ER PT J AU Wang, RJ Cui, Y Xu, Y Irudayaraj, J AF Wang, Renjie Cui, Yi Xu, Yi Irudayaraj, Joseph TI Basic studies on epigenetic carcinogenesis of low-dose exposure to 1-trichloromethyl-1,2,3,4-tetrahydro-beta-carboline (TaClo) in vitro SO PLOS ONE LA English DT Article ID DNA-REPAIR GENES; PROMOTER HYPERMETHYLATION; CELL-PROLIFERATION; BETA-CARBOLINES; HUMAN CANCER; TRANSCRIPTION; METHYLATION; MECHANISMS; NEUROTOXIN; HYPOMETHYLATION AB 1-Trichloromethyl-1,2,3,4-tetrahydro-beta-carboline (TaClo) has been widely studied as a neurotoxic substance, however, only few reports have explored its effect on carcinogenicity. Since the aberrant modification of DNA methylation occurs very early in almost all human cancers, the focus of this study is to assess the carcinogenicity of TaClo by characterizing alterations of the epigenetic state, specifically, DNA methylation, upon exposure to TaClo in a HEK 293 model cell line. Our results suggest that TaClo could induce global DNA hypomethylation and transcriptional repression of critical tumor suppressor genes by increasing their promoter methylation. Enhanced cell proliferation, migration and anchorage independent growth were observed in cells exposed to TaClo. Our study highlights the epigenetic toxicity of TaClo, which contributes to its carcinogenicity by altering the DNA methylation status. C1 [Wang, Renjie; Xu, Yi] Chongqing Univ, Coll Chem & Chem Engn, Chongqing, Peoples R China. [Wang, Renjie; Cui, Yi; Irudayaraj, Joseph] Purdue Univ, Bindley Biosci Ctr, Dept Agr & Biol Engn, W Lafayette, IN 47907 USA. [Wang, Renjie; Xu, Yi] Chongqing Univ, Int R&D Ctr Micronano Syst & New Mat Technolog, Chongqing, Peoples R China. [Wang, Renjie; Xu, Yi] Chongqing Univ, Key Disciplines Lab Novel Micronano Devices & Sys, Chongqing, Peoples R China. [Xu, Yi] Chongqing Univ, Sch Optoelect Engn, Microsyst Res Ctr, Chongqing, Peoples R China. [Cui, Yi] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA USA. RP Irudayaraj, J (reprint author), Purdue Univ, Bindley Biosci Ctr, Dept Agr & Biol Engn, W Lafayette, IN 47907 USA. EM josephi@purdue.edu FU Executive Vice President for Research and Partnerships office for the Toxicology Pillar; W.M. Keck foundation; China scholarship council [201506050054] FX JI received funding from the Executive Vice President for Research and Partnerships office for the Toxicology Pillar (grant number:0000, URL: http://www.purdue.edu/research/), and the W.M. Keck foundation (grant number:0000, URLs: http://www.wmkeck.org/). RW was funded through the China scholarship council (grant number: 201506050054, URL: http://en.csc.edu.cn/). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 53 TC 0 Z9 0 U1 2 U2 2 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD FEB 15 PY 2017 VL 12 IS 2 AR e0172243 DI 10.1371/journal.pone.0172243 PG 18 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EL2BF UT WOS:000394424400085 ER PT J AU Fierro, A Moore, C Scheiner, B Yee, BT Hopkins, MM AF Fierro, Andrew Moore, Chris Scheiner, Brett Yee, Benjamin T. Hopkins, Matthew M. TI Radiation transport in kinetic simulations and the influence of photoemission on electron current in self-sustaining discharges SO JOURNAL OF PHYSICS D-APPLIED PHYSICS LA English DT Article DE radiation transport; photons; monte carlo; particle in cell ID MONTE-CARLO TECHNIQUE; PARTICLE MANAGEMENT; HELIUM; CELL; MODEL; AIR; PHOTOIONIZATION; EMISSION; PLASMA; DSMC AB A kinetic description for electronic excitation of helium for principal quantum number n <= 4 has been included into a particle-in-cell (PIC) simulation utilizing direct simulation Monte Carlo (DSMC) for electron-neutral interactions. The excited electronic levels radiate state-dependent photons with wavelengths from the extreme ultraviolet (EUV) to visible regimes. Photon wavelengths are chosen according to a Voigt distribution accounting for the natural, pressure, and Doppler broadened linewidths. This method allows for reconstruction of the emission spectrum for a non-thermalized electron energy distribution function (EEDF) and investigation of high energy photon effects on surfaces, specifically photoemission. A parallel plate discharge with a fixed field (i.e. space charge neglected) is used to investigate the effects of including photoemission for a Townsend discharge. When operating at a voltage near the self-sustaining discharge threshold, it is observed that the electron current into the anode is higher when including photoemission from the cathode than without even when accounting for self-absorption from ground state atoms. The photocurrent has been observed to account for as much as 20% of the total current from the cathode under steady-state conditions. C1 [Fierro, Andrew; Moore, Chris; Scheiner, Brett; Yee, Benjamin T.; Hopkins, Matthew M.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Scheiner, Brett] Univ Iowa, Dept Phys & Astron, Iowa City, IA 52242 USA. RP Fierro, A (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM andrew.s.fierro@ieee.org OI scheiner, brett/0000-0001-6002-9129 FU Department of Energy Office of Fusion Energy Sciences at the U.S. Department of Energy [DE-AC04-94SL85000, DE-SC0001939]; U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program; DOE [DE-AC05-06OR23100] FX This work was supported by the Department of Energy Office of Fusion Energy Sciences at the U.S. Department of Energy under contract No. DE-AC04-94SL85000 and DE-SC0001939. Author BS was also supported by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program. The SCGSR program is administered by the Oak Ridge Institute for Science and Education for the DOE under contract number DE-AC05-06OR23100. NR 45 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0022-3727 EI 1361-6463 J9 J PHYS D APPL PHYS JI J. Phys. D-Appl. Phys. PD FEB 15 PY 2017 VL 50 IS 6 AR 065202 DI 10.1088/1361-6463/aa506c PG 10 WC Physics, Applied SC Physics GA EK7FT UT WOS:000394092300001 ER PT J AU Xiao, DH Zhou, PF Wu, WQ Diao, HY Gao, MC Song, M Liaw, PK AF Xiao, D. H. Zhou, P. F. Wu, W. Q. Diao, H. Y. Gao, M. C. Song, M. Liaw, P. K. TI Microstructure, mechanical and corrosion behaviors of AlCoCuFeNi-(Cr,Ti) high entropy alloys SO MATERIALS & DESIGN LA English DT Article DE High entropy alloys; Chromium; Titanium; Microstructure; Properties ID MULTICOMPONENT ALLOYS; TENSILE PROPERTIES; SOLID-SOLUTION; OXIDATION BEHAVIOR; MOLECULAR-DYNAMICS; FATIGUE BEHAVIOR; PHASE-FORMATION; WEAR BEHAVIOR; AL ADDITION; AS-CAST AB The equimolar AlCoCuFeNi-(Cr,Ti) high entropy alloys (HEAs) were synthesized by nonconsumable arc melting to investigate the effects of Cr and Ti on the mechanical and corrosion properties of HEAs. The results showed that as-cast AlCoCuFeNi-(Cr,Ti) HEM have a multi-phase microstructure, of which the solid-solution face-centered cubic (FCC), body-centered cubic (BCC) phases, and intermetallics can be observed. Ab initio molecular-dynamics (AIMD) simulations exhibit the existence of the preferred short-range ordering of Al-Ni, Co-Cr, Cr-Fe, and Ti-Co pairs in the AlCoCuFeNiCrTi liquid structure. The AIMD simulations are consistent with the experimental observation during solidification. The segregations and the FCC Cu-rich phase appear in the AlCoCuFeNiCrTi alloy, which is in agreement with AIMD calculations. The Cr addition to AlCoCuFeNi facilitates the formation of the BCC phases in the AlCoCuFeNiCr alloy, which can be explained by the larger SI and smaller delta values. The addition of large Ti atoms facilitates the formation of the FCC phase, which is due to the fact that Ti will easily induce the breakdown of the BCC solid-solution of the AlCoCuFeNi alloy in terms of decreasing the St value and increasing the delta value. The Cr addition improves the corrosion resistance of AlCoCuFeNi alloys. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Xiao, D. H.; Zhou, P. F.; Wu, W. Q.; Song, M.] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China. [Xiao, D. H.; Diao, H. Y.; Liaw, P. K.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Gao, M. C.] Natl Energy Technol Lab, Albany, OR 97321 USA. [Gao, M. C.] AECOM, POB 1959, Albany, OR 97321 USA. RP Song, M (reprint author), Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China.; Liaw, PK (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM msong@csu.edu.cn; pliaw@utk.edu RI Song, Min/C-3730-2013 OI Song, Min/0000-0002-3197-4647 FU Natural Science Foundation of Hunan [2016JJ214]; State Key Laboratory of Powder Metallurgy at Central South University [11100-410500063]; Department of Energy (DOE), Office of Fossil Energy, National Energy Technology Laboratory [DE-FE-0008855, DE-FE-0024054]; U.S. Army Research Office project [W911NF-13-1-0438]; National Science Foundation Program [CMMI-11000, DMR-1611180]; Cross-Cutting Technologies Program of NETL under the RES contract [DE-FE-0004000]; [DE-FE-0011194] FX D.H. Xiao and P.F. Zhou thank the support from the Natural Science Foundation of Hunan (CN) (No. 2016JJ214). M. Song thanks the supported from the State Key Laboratory of Powder Metallurgy at Central South University (CN) (11100-410500063). P.K. Liaw and H.Y. Diao thank the support from the Department of Energy (DOE), Office of Fossil Energy, National Energy Technology Laboratory (DE-FE-0008855 and DE-FE-0024054), with Mr. V. Cedro and Mr. R. Dunst as program managers. P.K.L. thanks the support from the project of DE-FE-0011194 with the program manager, Dr. J. Mullen. P.K.L. very much appreciates the support of the U.S. Army Research Office project (W911NF-13-1-0438) and the National Science Foundation Program (CMMI-11000 and DMR-1611180) with the program managers, Dr. D.M. Stepp, Dr. C. Cooper, and Dr. D. Farkas. M.C. Gao thanks the support from the Cross-Cutting Technologies Program of NETL under the RES contract DE-FE-0004000. Useful comments by anonymous reviewers are also acknowledged. NR 63 TC 0 Z9 0 U1 21 U2 21 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0264-1275 EI 1873-4197 J9 MATER DESIGN JI Mater. Des. PD FEB 15 PY 2017 VL 116 BP 438 EP 447 DI 10.1016/j.matdes.2016.12.036 PG 10 WC Materials Science, Multidisciplinary SC Materials Science GA EK1ZK UT WOS:000393726600049 ER PT J AU Robinson, IK Korsunsky, AM Sui, T AF Robinson, Ian K. Korsunsky, Alexander M. Sui, Tan TI Materials & Design Virtual Special Issue Editorial: Analysis of material microstructure and defects using X-ray and neutron beams - Size-Strain SO MATERIALS & DESIGN LA English DT Editorial Material C1 [Robinson, Ian K.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Robinson, Ian K.] UCL, London Ctr Nanotechnol, London, England. [Korsunsky, Alexander M.; Sui, Tan] Univ Oxford, Dept Engn Sci, Oxford, England. RP Robinson, IK (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.; Robinson, IK (reprint author), UCL, London Ctr Nanotechnol, London, England. EM i.robinson@ucl.ac.uk FU Diamond Light Source towards running Size-Strain VII FX The Special Issue Guest Editors express sincere appreciation to all authors and reviewers for their dedication in putting together a high quality body of joint work. Our gratitude is also due to the Materials & Design editorial team and technical staff for their cooperation and excellent service. Financial support from Diamond Light Source towards running Size-Strain VII is gratefully acknowledged, as are the contributions to event organization from Zoe Cattell and Sarah Bucknall (DLS), and Eva Williams (Engineering Science). Particular thanks are due to Kevin Knott CVO, Estates Bursar of Trinity College, for the permission to use college facilities. NR 1 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0264-1275 EI 1873-4197 J9 MATER DESIGN JI Mater. Des. PD FEB 15 PY 2017 VL 116 BP 694 EP 695 DI 10.1016/j.matdes.2016.10.055 PG 2 WC Materials Science, Multidisciplinary SC Materials Science GA EK1ZK UT WOS:000393726600076 ER PT J AU Blume-Kohout, R Gamble, JK Nielsen, E Rudinger, K Mizrahi, J Fortier, K Maunz, P AF Blume-Kohout, Robin Gamble, John King Nielsen, Erik Rudinger, Kenneth Mizrahi, Jonathan Fortier, Kevin Maunz, Peter TI Demonstration of qubit operations below a rigorous fault tolerance threshold with gate set tomography SO NATURE COMMUNICATIONS LA English DT Article ID QUANTUM; PHOTON; BOX AB Quantum information processors promise fast algorithms for problems inaccessible to classical computers. But since qubits are noisy and error-prone, they will depend on fault-tolerant quantum error correction (FTQEC) to compute reliably. Quantum error correction can protect against general noise if-and only if-the error in each physical qubit operation is smaller than a certain threshold. The threshold for general errors is quantified by their diamond norm. Until now, qubits have been assessed primarily by randomized benchmarking, which reports a different error rate that is not sensitive to all errors, and cannot be compared directly to diamond norm thresholds. Here we use gate set tomography to completely characterize operations on a trapped-Yb (+)-ion qubit and demonstrate with greater than 95% confidence that they satisfy a rigorous threshold for FTQEC (diamond norm <= 6.7 x 10(-4)). C1 [Blume-Kohout, Robin; Gamble, John King; Rudinger, Kenneth] Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. [Nielsen, Erik; Mizrahi, Jonathan; Fortier, Kevin; Maunz, Peter] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Mizrahi, Jonathan] Univ Maryland, Dept Phys, Joint Quantum Inst, College Pk, MD 20742 USA. [Mizrahi, Jonathan] NIST, College Pk, MD 20742 USA. RP Gamble, JK (reprint author), Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. EM jkgambl@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Sandia National Laboratories Truman Fellowship Programme; Laboratory Directed Research and Development (LDRD) programme; Office of the Director of National Intelligence (ODNI); Intelligence Advanced Research Projects Activity (IARPA) FX Sandia National Laboratories is a multi-programme laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. The authors thank Travis Scholten and Jonathan Gross for assistance with data visualization and Kevin Young for providing code for diamond norm computation. J.K.G. gratefully acknowledges support from the Sandia National Laboratories Truman Fellowship Programme, which is funded by the Laboratory Directed Research and Development (LDRD) programme. This research was funded, in part, by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA). All statements of fact, opinion or conclusions contained herein are those of the authors and should not be construed as representing the official views or policies of IARPA, the ODNI or the U.S. Government. NR 60 TC 0 Z9 0 U1 3 U2 3 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 15 PY 2017 VL 8 AR 14485 DI 10.1038/ncomms14485 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK9DM UT WOS:000394224200001 ER PT J AU Delorey, AA van der Elst, NJ Johnson, PA AF Delorey, Andrew A. van der Elst, Nicholas J. Johnson, Paul A. TI Tidal triggering of earthquakes suggests poroelastic behavior on the San Andreas Fault SO EARTH AND PLANETARY SCIENCE LETTERS LA English DT Article DE seismology; earthquake triggering; California; Earth tides; pore pressure ID LOW-FREQUENCY EARTHQUAKES; EARTH TIDES; ACOUSTIC-EMISSION; FLUID PRESSURE; STRESS; TREMOR; SLIP; CALIFORNIA; VOLCANO; SEISMICITY AB Tidal triggering of earthquakes is hypothesized to provide quantitative information regarding the fault's stress state, poroelastic properties, and may be significant for our understanding of seismic hazard. To date, studies of regional or global earthquake catalogs have had only modest successes in identifying tidal triggering. We posit that the smallest events that may provide additional evidence of triggering go unidentified and thus we developed a technique to improve the identification of very small magnitude events. We identify events applying a method known as inter-station seismic coherence where we prioritize detection and discrimination over characterization. Here we show tidal triggering of earthquakes on the San Andreas Fault. We find the complex interaction of semi-diurnal and fortnightly tidal periods exposes both stress threshold and critical state behavior. Our findings reveal earthquake nucleation processes and pore pressure conditions-properties of faults that are difficult to measure, yet extremely important for characterizing earthquake physics and seismic hazards. (C) 2016 Elsevier B.V. All rights reserved. C1 [Delorey, Andrew A.; Johnson, Paul A.] Los Alamos Natl Lab, Geophys Grp, Mailstop D446, Los Alamos, NM 87544 USA. [van der Elst, Nicholas J.] US Geol Survey, Earthquake Sci Ctr, 525 South Wilson Ave, Pasadena, CA 91106 USA. RP Delorey, AA (reprint author), Los Alamos Natl Lab, Geophys Grp, Mailstop D446, Los Alamos, NM 87544 USA. EM andrew.delorey@lanl.gov; nvanderelst@usgs.gov; paj@lanl.gov OI Delorey, Andrew/0000-0002-5573-8251 FU U.S. Department of Energy (DOE) through the subTER Crosscut; Mendenhall postdoctoral program FX Waveform data, metadata, or data products for this study were accessed through the Northern California Earthquake Data Center (NCEDC), http://dx.doi.org/10.7932/NCEDC and Southern California Earthquake Data Center (SCEDC) http://dx.doi.org/10.7909/C3WD3xH1. The LFE catalog is provided by David Shelly and is an update to the Shelly and Hardebeck (Shelly and Hardebeck, 2010) catalog. The authors wish to thank Earl Lawrence for consultations on statistical methods. AD and PJ received support from the U.S. Department of Energy (DOE) through the subTER Crosscut and institutional support from Los Alamos National Laboratory. NV received support from the Mendenhall postdoctoral program for this study. NR 50 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0012-821X EI 1385-013X J9 EARTH PLANET SC LETT JI Earth Planet. Sci. Lett. PD FEB 15 PY 2017 VL 460 BP 164 EP 170 DI 10.1016/j.epsl.2016.12.014 PG 7 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EJ1ZF UT WOS:000393008500018 ER PT J AU Gilbert, PUPA Bergmann, KD Myers, CE Marcus, MA Devol, RT Sun, CY Blonsky, AZ Tamre, E Zhao, J Karan, EA Tamura, N Lemer, S Giuffre, AJ Giribet, G Eiler, JM Knoll, AH AF Gilbert, Pupa U. P. A. Bergmann, Kristin D. Myers, Corinne E. Marcus, Matthew A. DeVol, Ross T. Sun, Chang-Yu Blonsky, Adam Z. Tamre, Erik Zhao, Jessica Karan, Elizabeth A. Tamura, Nobumichi Lemer, Sarah Giuffre, Anthony J. Giribet, Gonzalo Eiler, John M. Knoll, Andrew H. TI Nacre tablet thickness records formation temperature in modern and fossil shells SO EARTH AND PLANETARY SCIENCE LETTERS LA English DT Article DE paleo-climate; proxy; biomineral; mollusk; PEEM; iridescence ID CLUMPED-ISOTOPE; MOLLUSK; TRENDS; GROWTH; FRACTIONATION; FORAMINIFERA; ORIENTATION; CARBONATES; DIVERSITY; ARAGONITE AB Nacre, the iridescent outer lining of pearls and inner lining of many mollusk shells, is composed of periodic, parallel, organic sheets alternating with aragonite (CaCO3) tablet layers. Nacre tablet thickness (TT) generates both nacre's iridescence and its remarkable resistance to fracture. Despite extensive studies on how nacre forms, the mechanisms controlling TT remain unknown, even though they determine the most conspicuous of nacre's characteristics, visible even to the naked eye. Thermodynamics predicts that temperature (T) will affect both physical and chemical components of biomineralized skeletons. The chemical composition of biominerals is well-established to record environmental parameters, and has therefore been extensively used in paleoclimate studies. The physical structure, however, has been hypothesized but never directly demonstrated to depend on the environment. Here we observe that the physical TT in nacre from modern and fossil shallow-water shells of the bivalves Pinna and Atrina correlates with T as measured. by the carbonate clumped isotope thermometer. Based on the observed TT vs. T correlation, we anticipate that TT will be used as a paleothermometer, useful to estimate paleotemperature in shallow-water paleoenvironments. Here we successfully test the proposed new nacre TT thermometer on two Jurassic Pinna shells. The increase of TT with T is consistent with greater aragonite growth rate at higher T, and with greater metabolic rate at higher T. Thus, it reveals a complex, T-dependent biophysical mechanism for nacre formation. (C) 2016 Elsevier B.V. All rights reserved. C1 [Gilbert, Pupa U. P. A.; DeVol, Ross T.; Sun, Chang-Yu; Blonsky, Adam Z.; Giuffre, Anthony J.] Univ Wisconsin, Dept Phys, Dept Chem, Dept Geosci, Madison, WI 53706 USA. [Gilbert, Pupa U. P. A.; Tamre, Erik; Zhao, Jessica; Karan, Elizabeth A.] Harvard Univ, Radcliffe Inst Adv Study, Fellowship Program, Cambridge, MA 02138 USA. [Bergmann, Kristin D.; Tamre, Erik; Knoll, Andrew H.] Harvard Univ, Dept Earth & Planetary Sci, Cambridge, MA 02138 USA. [Bergmann, Kristin D.] MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA. [Myers, Corinne E.; Lemer, Sarah; Giribet, Gonzalo; Knoll, Andrew H.] Harvard Univ, Museum Comparat Zool, Cambridge, MA 02138 USA. [Myers, Corinne E.; Lemer, Sarah; Giribet, Gonzalo; Knoll, Andrew H.] Dept Organism & Evolutionary Biol, Cambridge, MA 02138 USA. [Myers, Corinne E.] Univ New Mexico, Dept Earth & Planetary Sci, Albuquerque, NM 87131 USA. [Marcus, Matthew A.; Tamura, Nobumichi] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Eiler, John M.] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA. RP Gilbert, PUPA (reprint author), Univ Wisconsin, Dept Phys, Dept Chem, Dept Geosci, Madison, WI 53706 USA. EM pupa@physics.wisc.edu RI Gilbert, Pupa/A-6299-2010 OI Gilbert, Pupa/0000-0002-0139-2099 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division [DE-FG02-07ER15899]; Radcliffe Institute for Advanced Study at Harvard University; NSF [DMR-1105167]; US-Israel Binational Science Foundation [BSF-2010065]; DOE Office of Science User Facility [DE-AC02-05CH11231]; NASA Astrobiology Institute; NASA Postdoctoral Program FX We thank Andreas Scholl and Anthony Young for expert technical help during the experiments. We thank Nami Kitchen, Yunbin Guan and Chi Ma for help with analytical measurements at Caltech. We are indebted to Jessica Cundiff, Susan Butts, Jessica Utrup, Neil Landman, Bushra Hussaini, Robert Hazen, John Nance, Christopher Andrew, and Steven Davies for finding and providing fossil specimens from their museum collections. We thank Jonatahn Erez, Erez Lieberman-Aiden and Lakshmi Narasimhan for discussions, and C. Kevin Boyce for reading the manuscript and suggesting improvements. PUPAG acknowledges support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award DE-FG02-07ER15899, the Radcliffe Institute for Advanced Study at Harvard University, NSF Grant DMR-1105167, US-Israel Binational Science Foundation Grant BSF-2010065. PEEM and diffraction experiments were done at the ALS, which is a DOE Office of Science User Facility supported by Grant DE-AC02-05CH11231.; AHK and CEM acknowledge support from the NASA Astrobiology Institute and the NASA Postdoctoral Program. KDB acknowledges support from the Harvard Society of Fellows. NR 49 TC 0 Z9 0 U1 7 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0012-821X EI 1385-013X J9 EARTH PLANET SC LETT JI Earth Planet. Sci. Lett. PD FEB 15 PY 2017 VL 460 BP 281 EP 292 DI 10.1016/j.epsl.2016.11.012 PG 12 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EJ1ZF UT WOS:000393008500029 ER PT J AU Ma, TY Xu, GL Zeng, XQ Li, Y Ren, Y Sun, CJ Heald, SM Jorne, J Amine, K Chen, ZH AF Ma, Tianyuan Xu, Gui-Liang Zeng, Xiaoqiao Li, Yan Ren, Yang Sun, Chengjun Heald, Steve M. Jorne, Jacob Amine, Khalil Chen, Zonghai TI Solid state synthesis of layered sodium manganese oxide for sodium-ion battery by in-situ high energy X-ray diffraction and X-ray absorption near edge spectroscopy SO JOURNAL OF POWER SOURCES LA English DT Article DE In situ HEXRD; In situ XANES; Solid-state synthesis; P2 type Na2/3MnO2; Sodium ion battery; Sodium deficiency ID TRANSITION-METAL OXIDES; CATHODE AB In situ high energy X-ray diffraction (HEXRD) and in situ X-ray absorption near edge spectroscopy (XANES) were carried out to understand the solid state synthesis of NaxMnO2, with particular interest on the synthesis of P2 type Na2/3MnO2. It was found that there were multi intermediate phases formed before NaMn02 appeared at about 600 degrees C. And the final product after cooling process is a combination of 0'3 NaMn02 with P2 Na2/3MnO2. A P2 type Na2/3MnO2 was synthesized at reduced temperature (600 degrees C). The influence of Na2CO3 impurity on the electrochemical performance of P2 Na2/3MnO2 was thoroughly investigated in our work. It was found that the content of Na2CO3 can be reduced by optimizing Na2CO3/ MnCO3 ratio during the solid state reaction or other post treatment such as washing with water. We expected our results could provide a good guide for future development of high performance cathode materials for sodium -ion batteries. (C) 2016 Elsevier B.V. All rights reserved. C1 [Ma, Tianyuan; Xu, Gui-Liang; Zeng, Xiaoqiao; Li, Yan; Amine, Khalil; Chen, Zonghai] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA. [Ma, Tianyuan; Jorne, Jacob] Univ Rochester, Mat Sci Program, Rochester, NY 14627 USA. [Ren, Yang; Sun, Chengjun; Heald, Steve M.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, 9700 South Cass Ave, Argonne, IL 60439 USA. [Jorne, Jacob] Univ Rochester, Dept Chem Engn, Rochester, NY 14627 USA. RP Chen, ZH (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA.; Jorne, J (reprint author), Univ Rochester, Mat Sci Program, Rochester, NY 14627 USA. EM Jacob.jorne@rochester.edu; zonghai.chen@anl.gov RI XU, GUILIANG/F-3804-2017 FU U.S. Department of Energy, Vehicle Technologies Office; US Department of Energy by UChicago Argonne, LLC [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Research was funded by U.S. Department of Energy, Vehicle Technologies Office. Support from David Howell and Tien Duong of the U.S. DOE's Office of Vehicle Technologies Program is gratefully acknowledged. Argonne National Laboratory is operated for the US Department of Energy by UChicago Argonne, LLC, under contract DE-AC02-06CH11357. Use of the Advanced Photon Source (APS) and the Center for Nanoscale Materials, including resources in the Electron Microscopy Center, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 23 TC 0 Z9 0 U1 20 U2 20 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 15 PY 2017 VL 341 BP 114 EP 121 DI 10.1016/j.jpowsour.2016.11.022 PG 8 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EJ1XI UT WOS:000393003400014 ER PT J AU Wang, H Kumar, A Simunovic, S Allu, S Kalnaus, S Turner, JA Helmers, JC Rules, ET Winchester, CS Gorney, P AF Wang, Hsin Kumar, Abhishek Simunovic, Srdjan Allu, Srikanth Kalnaus, Sergiy Turner, John A. Helmers, Jacob C. Rules, Evan T. Winchester, Clinton S. Gorney, Philip TI Progressive mechanical indentation of large-format Li-ion cells SO JOURNAL OF POWER SOURCES LA English DT Article DE Li-ion cells; Indentation; Mechanical deformation; Simulation ID SHORT-CIRCUIT; SIMULATION; BATTERIES; SHEETS AB Large format Li-ion cells were used to study the mechanical responses of single cells of thickness 6.5 mm and stacks of three cells under compressive loading. Various sequences of increasing depth indentations were carried out using a 1.0 inch (25.4 mm) diameter steel ball with steel plate as a rigid support surface. The indentation depths were between 0.025" and 0.250" with main indentation increments tests of 0.025" steps. Increment steps of 0.100" and 0.005" were used to pinpoint the onset of internal-short that occurred between 0.245" and 0.250". The indented cells were disassembled and inspected for internal damage. Load vs. time curves were compared with the developed computer models. Separator thinning leading to the short circuit was simulated using both isotropic and anisotropic mechanical properties. Our study show that separators behave differently when tested as a single layer vs. a stack in a typical pouch cell. The collective responses of the multiple layers must be taken into account in failure analysis. A model that resolves the details of the individual internal cell components was able to simulate the internal deformation of the large format cells and the onset of failure assumed to coincide with the onset of internal short circuit. (C) 2016 Elsevier B.V. All rights reserved. C1 [Wang, Hsin; Kumar, Abhishek; Simunovic, Srdjan; Allu, Srikanth; Kalnaus, Sergiy; Turner, John A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Helmers, Jacob C.; Rules, Evan T.; Winchester, Clinton S.] Naval Surface Warfare Ctr, Carderock, MD 20817 USA. [Gorney, Philip] Natl Highway Safety & Transportat Adm, Washington, DC 20590 USA. RP Wang, H (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM wangh2@ornl.gov OI Turner, John/0000-0003-2521-4091; Wang, Hsin/0000-0003-2426-9867; allu, srikanth/0000-0003-2841-4398 FU NHSTA (DOE) [2088-A031-15]; DOE VTP; Department of Energy [DE-AC05000OR22725] FX The authors would like to thank Edgar Lara-Curzio and Donald L. Erdman III for their supports on building the initial testing rig. We would like to thank James Barnes for his help in establishing collaboration with NSWC. NHSTA (DOE No. 2088-A031-15) and DOE VTP are the main sponsors for this work. Oak Ridge National Laboratory (ORNL) is managed by the UT-Battelle LLC, for the Department of Energy under contract DE-AC05000OR22725. NR 20 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 15 PY 2017 VL 341 BP 156 EP 164 DI 10.1016/j.jpowsour.2016.11.094 PG 9 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EJ1XI UT WOS:000393003400019 ER PT J AU Wang, YX Cartmell, S Li, QY Xiao, J Li, HD Deng, ZD Zhang, JG AF Wang, Yuxing Cartmell, Samuel Li, Qiuyan Xiao, Jie Li, Huidong Deng, Zhiqun Daniel Zhang, Ji-Guang TI A reliable sealing method for microbatteries SO JOURNAL OF POWER SOURCES LA English DT Article DE Sealing; Lithium battery; Microbattery; Epoxies ID DESIGN AB As electronic devices continue to become smaller, their energy sources (i.e., batteries) also need to be smaller. Typically, energy densities of batteries decrease as the battery size decreases due to the relative increase of parasitic weight such as packaging materials. In addition, the sealing methods in conventional batteries are difficult to apply to microbatteries. In this work, we developed a facile sealing method for microbatteries. The method employs a dual-sealing concept: a first rubber barrier temporally confines the organic electrolytes and a second adhesive barrier forms a hermetic seal with the battery case. With this innovative sealing approach, excellent shelf life and operation life of the batteries have been demonstrated. A minimal amount of packing materials is employed resulting in high energy densities. (C) 2016 Elsevier B.V. All rights reserved. C1 [Wang, Yuxing; Cartmell, Samuel; Li, Qiuyan; Xiao, Jie; Zhang, Ji-Guang] Pacific Northwest Natl Lab, Energy & Environm Directorate, Electrochem Mat & Syst Grp, POB 999, Richland, WA 99352 USA. [Li, Huidong; Deng, Zhiqun Daniel] Pacific Northwest Natl Lab, Energy & Environm Directorate, Hydrol Tech Grp, POB 999, Richland, WA 99352 USA. RP Zhang, JG (reprint author), Pacific Northwest Natl Lab, Energy & Environm Directorate, Electrochem Mat & Syst Grp, POB 999, Richland, WA 99352 USA. EM jiguang.zhang@pnnl.gov RI Deng, Daniel/A-9536-2011; Wang, Yuxing/F-3195-2017 OI Deng, Daniel/0000-0002-8300-8766; Wang, Yuxing/0000-0002-7828-9399 FU U.S. Department of Energy Wind and Water Power Technologies Office; U.S. Army Corps of Engineers, Portland District FX The study was funded by the U.S. Department of Energy Wind and Water Power Technologies Office and the U.S. Army Corps of Engineers, Portland District. The authors would like thank Scott Fielding and Brad Eppard of USACE and Jocelyn Brown-Saracino, Dana McCoskey, and Hoyt Battey of DOE for their support. The study was conducted at Pacific Northwest National Laboratory, which is operated by Battelle for the U.S. Department of Energy. NR 11 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD FEB 15 PY 2017 VL 341 BP 443 EP 447 DI 10.1016/j.jpowsour.2016.12.024 PG 5 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EJ1XI UT WOS:000393003400052 ER PT J AU Tian, L Anderson, I Riedemann, T Russell, A AF Tian, Liang Anderson, Iver Riedemann, Trevor Russell, Alan TI Production of fine calcium powders by centrifugal atomization with rotating quench bath SO POWDER TECHNOLOGY LA English DT Article DE Calcium; Centrifugal atomization; Powder; Stability; Particle size; Particle morphology ID PROCESS PARAMETERS; SURFACE-TENSION; METALS; MAGNESIUM; COMPOSITE; ALLOY AB Recently, a novel Al/Ca composite was produced by severe plastic deformation of Al powders and Ca granules for possible use as a high-voltage power transmission conductor. Since the strength of such composites is inversely proportional to the Ca filament size, fine Ca powders (less than similar to 250 mu m) are needed to achieve the desired high strength for the powder metallurgy production of an Al-matrix composite reinforced by nano-scale Ca filaments. However, fine Ca powders are not commercially available. Therefore, we have developed a method to produce fine Ca powders via centrifugal atomization to supply Ca powder for prototype development of Al/Ca composite conductor. A secondary goal of the project was to demonstrate that Ca powder can be safely prepared, stored, and handled and could potentially be scaled for commercial production. Our results showed that centrifugal atomization can yield as much as 83 vol.% Ca powder particles smaller than 250 mu m. The mean particle size sometimes matches, sometimes deviates substantially from the predictions of the Champagne & Anger equation likely due to unexpected secondary atomization. The particle size distribution is typical for a ligament-disintegration atomization mode. Scanning electron micrographs showed that the morphology of these Ca powders varied with powder size. Spark testing and auto-ignition tests indicated that the atomized powders were difficult to ignite, providing confidence that this material can be handled safely in air. (C) 2016 Elsevier B.V. All rights reserved. C1 [Tian, Liang; Anderson, Iver; Russell, Alan] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA. [Tian, Liang; Anderson, Iver; Riedemann, Trevor; Russell, Alan] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. RP Tian, L (reprint author), 2018 Gerstacker Bldg,2200 Bonisteel, Ann Arbor, MI 48109 USA. EM lilangt@umich.edu OI Russell, Alan/0000-0001-5264-0104 FU U.S. Department of Energy Office of Electricity [DE-AC02-07CH11358]; Summit Technology Group LLC; ISU's Electric Power Research Center; Iowa State University Research Foundation FX The authors are grateful for the financial support of ISU's Electric Power Research Center, Iowa State University Research Foundation, U.S. Department of Energy Office of Electricity (DE-AC02-07CH11358), and Summit Technology Group LLC. Additionally, the authors appreciate the help of Alon Klenkner and Terry Herrman from Ames Laboratory's Engineering Service Group (ESG) on fabrication of centrifugal atomizer apparatus. NR 24 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0032-5910 EI 1873-328X J9 POWDER TECHNOL JI Powder Technol. PD FEB 15 PY 2017 VL 308 BP 84 EP 93 DI 10.1016/j.powtec.2016.12.011 PG 10 WC Engineering, Chemical SC Engineering GA EJ6RT UT WOS:000393347200009 ER PT J AU Kim, Y Yuan, K Ellis, BR Becker, U AF Kim, YoungJae Yuan, Ke Ellis, Brian R. Becker, Udo TI Redox reactions of selenium as catalyzed by magnetite: Lessons learned from using electrochemistry and spectroscopic methods SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article DE Mineral redox catalysis; Magnetite; Selenium redox transformation; Se nucleation mechanism; Electrochemistry ID UNDERPOTENTIAL DEPOSITION; POWDER MICROELECTRODE; STRUCTURAL-CHANGES; GROWTH MECHANISMS; THIN-FILMS; REDUCTION; IRON; NUCLEATION; KINETICS; ELECTRODEPOSITION AB Although previous studies have demonstrated redox transformations of selenium (Se) in the presence of Fe-bearing minerals, the specific mechanism of magnetite-mediated Se electron transfer reactions are poorly understood. In this study, the redox chemistry of Se on magnetite is investigated over an environmentally relevant range of Eh and pH conditions (+0.85 to -1.0 V vs. Ag/AgCl; pH 4.0-9.5). Se redox peaks are found via cyclic voltammetry (CV) experiments at pH conditions of 4.0-8.0. A broad reduction peak centered at -0.5 V represents a multi-electron transfer process involving the transformation of selenite to Se(0) and Se(-II) and the comproportionation reaction between Se(-II) and Se(IV). Upon anodic scans, the oxidation peak centered at -0.25 V is observed and is attributed to the oxidation of Se(-II) to higher oxidation states. Deposited Se(0) may be oxidized at +0.2 V when pH is below 7.0. Over a pH range of 4.0-8.0, the pH dependence of peak potentials is less pronounced than predicted from equilibrium redox potentials. This is attributed to pH gradients in the microporous media of the cavity where the rate of proton consumption by the selenite reduction is faster relative to mass transfer from the solution. In chronoamperometry measurements at potentials >=-0.6 V, the current-time transients show good linearity between the current and time in a log-log scale. In contrast, deviation from the linear trend is observed at more negative potentials. Such a trend is indicative of Se(0) nucleation and growth on the magnetite surface, which can be theoretically explained by the progressive nucleation model. XPS analysis reveals the dominance of elemental selenium at potentials <=-0.5 V, in good agreement with the peak assignment on the cyclic voltammograms and the nucleation kinetic results. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Kim, YoungJae; Yuan, Ke; Becker, Udo] Univ Michigan, Dept Earth & Environm Sci, 1100 North Univ Ave, Ann Arbor, MI 48109 USA. [Ellis, Brian R.] Univ Michigan, Dept Civil & Environm Engn, 1351 Beal Ave, Ann Arbor, MI 48109 USA. [Yuan, Ke] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Becker, U (reprint author), Univ Michigan, Dept Earth & Environm Sci, 1100 North Univ Ave, Ann Arbor, MI 48109 USA. EM ubecker@umich.edu FU U.S. National Science Foundation, Division of Earth Sciences [EAR-1223976]; Samsung Scholarship FX The authors are grateful for the support from the U.S. National Science Foundation, Division of Earth Sciences, Grant No. EAR-1223976. Y.K. acknowledges support from Samsung Scholarship. NR 62 TC 0 Z9 0 U1 10 U2 10 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD FEB 15 PY 2017 VL 199 BP 304 EP 323 DI 10.1016/j.gca.2016.10.039 PG 20 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EJ3QA UT WOS:000393125500020 ER PT J AU Sinclair, R Cao, HB Garlea, VO Lee, M Choi, ES Dun, ZL Dong, S Dagotto, E Zhou, HD AF Sinclair, R. Cao, H. B. Garlea, V. O. Lee, M. Choi, E. S. Dun, Z. L. Dong, S. Dagotto, E. Zhou, H. D. TI Canted magnetic ground state of quarterdoped manganites R0.75Ca0.25MnO3 (R = Y, Tb, Dy, Ho, and Er) SO JOURNAL OF PHYSICS-CONDENSED MATTER LA English DT Article DE magnetic materials; magnetoelectrics; spin glass ID PHASE-SEPARATION; TB1-XCAXMNO3; POLARIZATION; FERROELECTRICITY; Y1-XCAXMNO3; ORDER AB Polycrystalline samples of the quarter-doped manganites R0.75Ca0.25MnO3 (R Y, Tb, Dy, Ho, and Er) were studied by x-ray diffraction and AC/DC susceptibility measurements. All five samples are orthorhombic and exhibit similar magnetic properties: enhanced ferromagnetism below T1 (similar to 80 K) and a spin glass (SG) state below TSG (similar to 30 K). With increasing R3+ ionic size, both T1 and TSG generally increase. The single crystal neutron diffraction results on Tb0.75Ca0.25MnO3 revealed that the SG state is mainly composed of a short-range ordered version of a novel canted (i. e. noncollinear) antiferromagnetic spin state. Furthermore, calculations based on the double exchange model for quarter-doped manganites reveal that this new magnetic phase provides a transition state between the ferromagnetic state and the theoretically predicted spin-orthogonal stripe phase. C1 [Sinclair, R.; Dun, Z. L.; Dagotto, E.; Zhou, H. D.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Cao, H. B.; Garlea, V. O.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Lee, M.] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. [Lee, M.; Choi, E. S.; Zhou, H. D.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Dong, S.] Southeast Univ, Dept Phys, Nanjing 211189, Jiangsu, Peoples R China. [Dagotto, E.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Dong, S (reprint author), Southeast Univ, Dept Phys, Nanjing 211189, Jiangsu, Peoples R China. EM sdong@seu.edu.cn; hzhou10@utk.edu RI Dun, Zhiling/F-5617-2016; Zhou, Haidong/O-4373-2016; Lee, Minseong/D-5371-2016 OI Dun, Zhiling/0000-0001-6653-3051; FU NSF-DMR [DMR-1350002]; Scientific User Facilities Division (HBC, OVG, JM), Office of Basic Energy Sciences, US Department of Energy; National Natural Science Foundation of China [51322206]; National Science Foundation [DMR-1404375]; State of Florida; NHMFL User Collaboration Support Grant; [NSF-DMR-1157490] FX RS, ZLD, and HDZ thank the support from NSF-DMR through Award DMR-1350002. The research at HFIR/ORNL was sponsored by the Scientific User Facilities Division (HBC, OVG, JM), Office of Basic Energy Sciences, US Department of Energy. SD was supported by National Natural Science Foundation of China (Grant Nos. 51322206). ED was supported by the National Science Foundation under Grant No. DMR-1404375. The work at NHMFL is supported by Grant No. NSF-DMR-1157490 and the State of Florida and by the additional funding from NHMFL User Collaboration Support Grant. NR 44 TC 0 Z9 0 U1 13 U2 13 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-8984 EI 1361-648X J9 J PHYS-CONDENS MAT JI J. Phys.-Condes. Matter PD FEB 15 PY 2017 VL 29 IS 6 AR 065802 DI 10.1088/1361-648X/aa4de1 PG 11 WC Physics, Condensed Matter SC Physics GA EH4AP UT WOS:000391713600002 PM 28002058 ER PT J AU Gruber, J Lim, H Abdeljawad, F Foiles, S Tucker, GJ AF Gruber, Jacob Lim, Hojun Abdeljawad, Fadi Foiles, Stephen Tucker, Garritt J. TI Development of physically based atomistic microstructures: The effect on the mechanical response of polycrystals SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Polycrystalline microstructure generation; Molecular dynamics; Mechanical properties ID MOLECULAR-DYNAMICS SIMULATION; ELECTRODEPOSITED NANOCRYSTALLINE NICKEL; GRAIN-SIZE DEPENDENCE; RADIATION-DAMAGE; COMPUTER-SIMULATION; PLASTIC-DEFORMATION; METALS; BOUNDARIES; STRENGTH; COPPER AB A method for the generation of atomistic realizations of polycrystalline aggregates from a phase field grain growth model is presented. Topologies of computational microstructures constructed from the proposed method as well as conventional Poisson Voronoi tessellation are quantitatively compared. While little difference is exhibited in the macroscale mechanical response, substantial differences in the resolved contribution to strain of deformation mechanisms of the structures under uniaxial tension are uncovered using post-processing kinematic metrics. These differences in the fundamental strain accommodation processes suggest that grain topology and grain boundary character significantly affect local responses of polycrystals in molecular dynamics simulations and that significant attention should be paid to the chosen starting microstructure. (C) 2016 Published by Elsevier B.V. C1 [Gruber, Jacob; Tucker, Garritt J.] Drexel Univ, 3141 Chestnut St, Philadelphia, PA 19104 USA. [Gruber, Jacob; Lim, Hojun; Abdeljawad, Fadi; Foiles, Stephen] Sandia Natl Labs, POB 5800,MS 1411, Albuquerque, NM 87185 USA. RP Gruber, J; Tucker, GJ (reprint author), Drexel Univ, 3141 Chestnut St, Philadelphia, PA 19104 USA. EM jgruber@drexel.edu; gtucker@coe.drexel.edu FU US Department of Energys National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; National Science Foundation [DMR-1410970] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000. Development of the phase field modeling framework was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. This material is based on work partially supported by the National Science Foundation under Grant No. DMR-1410970. NR 79 TC 0 Z9 0 U1 11 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD FEB 15 PY 2017 VL 128 BP 29 EP 36 DI 10.1016/j.commatsci.2016.07.011 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA EG4OC UT WOS:000391022600005 ER PT J AU Zhao, L Chakraborty, P Tonks, MR Szlufarska, I AF Zhao, L. Chakraborty, P. Tonks, M. R. Szlufarska, I. TI On the plastic driving force of grain boundary migration: A fully coupled phase field and crystal plasticity model SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Phase field; Crystal plasticity; Grain boundary migration ID MECHANICAL ATTRITION TREATMENT; DUCTILE SINGLE-CRYSTALS; FREE NEWTON-KRYLOV; STORED ENERGY; FINITE-ELEMENT; STATIC RECRYSTALLIZATION; COMPUTER-SIMULATION; SURFACE-ENERGY; MOTION DRIVEN; STRAIN AB Dislocations stored in heavily deformed materials play an important role in driving microstructure evolution. Here, we developed a full coupling model that concurrently couples the phase field method with crystal plasticity finite element analysis to study grain boundary (GB) migration under a plastic driving force. In our model, we describe multiple active grains in GB regions with crystal plasticity theory and use a weighted sum of their properties (i. e., stress and elastic/plastic potentials, etc.) to evaluate the plastic driving force for GB migration. The model can qualitatively capture the absorption of dislocations by mobile GBs through re-initialization of slip system resistances of newly active grains. A finite element based preconditioned Jacobian-free Newton-Krylov approach is used to simultaneously solve all the nonlinear partial differential equations for the coupled physics models. Determining model parameters and validation of the model are accomplished by simulating copper bicrystals and comparing the results to available experiments. This model provides a useful tool for effectively simulating GB migration in metals undergoing large plastic deformation. All the developments have been implemented in the MOOSE/MARMOT simulation package. (C) 2016 Elsevier B. V. All rights reserved. C1 [Zhao, L.; Szlufarska, I.] Univ Wisconsin, Dept Mat Sci & Engn, Madison, WI 53706 USA. [Chakraborty, P.; Tonks, M. R.] Idaho Natl Lab, Fuel Modeling & Simulat Dept, Idaho Falls, ID 83415 USA. RP Szlufarska, I (reprint author), Univ Wisconsin, Dept Mat Sci & Engn, 1509 Univ Ave, Madison, WI 53706 USA. EM szlufarska@wisc.edu FU U.S. Army Research Office [W911NF-12-1-0548] FX This work has been funded by the U.S. Army Research Office under Grant No. W911NF-12-1-0548. The authors also would like to thank the MOOSE and MARMOT teams at Idaho National Laboratory for helpful advice and the Idaho National Laboratory for providing the high performance computing resources. NR 74 TC 0 Z9 0 U1 20 U2 20 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD FEB 15 PY 2017 VL 128 BP 320 EP 330 DI 10.1016/j.commatsci.2016.11.044 PG 11 WC Materials Science, Multidisciplinary SC Materials Science GA EG4OC UT WOS:000391022600035 ER PT J AU Zhou, XW Jones, RE Gruber, J AF Zhou, X. W. Jones, R. E. Gruber, J. TI Molecular dynamics simulations of substitutional diffusion SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Diffusion; Molecular dynamics; Semiconductor compound ID MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; SADDLE-POINTS; ENSEMBLE; ALUMINUM; GROWTH; PHASES AB In atomistic simulations, diffusion energy barriers are usually calculated for each atomic jump path using a nudged elastic band method. Practical materials often involve thousands of distinct atomic jump paths that are not known a priori. Hence, it is often preferred to determine an overall diffusion energy barrier and an overall pre-exponential factor from the Arrhenius equation constructed through molecular dynamics simulations of mean square displacement of the diffusion species at different temperatures. This approach has been well established for interstitial diffusion, but not for substitutional diffusion at the same confidence. Using In0.1Ga0.9N as an example, we have identified conditions where molecular dynamics simulations can be used to calculate highly converged Arrhenius plots for substitutional alloys. This may enable many complex diffusion problems to be easily and reliably studied in the future using molecular dynamics, provided that moderate computing resources are available. Published by Elsevier B. V. C1 [Zhou, X. W.; Jones, R. E.; Gruber, J.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Zhou, XW (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. EM xzhou@sandia.gov FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Laboratory Directed Research and Development (LDRD) [180899] FX Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This work was performed under a Laboratory Directed Research and Development (LDRD) project 180899. NR 19 TC 0 Z9 0 U1 7 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD FEB 15 PY 2017 VL 128 BP 331 EP 336 DI 10.1016/j.commatsci.2016.11.047 PG 6 WC Materials Science, Multidisciplinary SC Materials Science GA EG4OC UT WOS:000391022600036 ER PT J AU Fernandez-Delgado, N Herrera, M Chisholm, MF Kamarudin, MA Zhuang, QD Hayne, M Molina, SI AF Fernandez-Delgado, N. Herrera, M. Chisholm, M. F. Kamarudin, M. A. Zhuang, Q. D. Hayne, M. Molina, S. I. TI Effect of an in-situ thermal annealing on the structural properties of self-assembled GaSb/GaAs quantum dots SO APPLIED SURFACE SCIENCE LA English DT Article DE GaSb; Quantum dot; Scanning transmission electron microscopy; Thermal annealing AB In this work, the effect of the application of a thermal annealing on the structural properties of GaSb/GaAs quantum dots (QDs)(1) is analyzed by aberration corrected high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM)(2) and electron energy loss spectroscopy (EELS)(1) Our results show that the GaSb/GaAs QDs are more elongated after the annealing, and that the interfaces are less abrupt due to the Sb diffusion. We have also found a strong reduction in the misfit dislocation density with the annealing. The analysis by EELS of a threading dislocation has shown that the dislocation core is rich in Sb. In addition, the region of the GaAs substrate delimited by the threading dislocation is shown to be Sb-rich as well. An enhanced diffusion of Sb due to a mechanism assisted by the dislocation movement is discussed. (C) 2016 Elsevier B.V. All rights reserved. C1 [Fernandez-Delgado, N.; Herrera, M.; Molina, S. I.] Univ Cadiz, Dept Mat Sci Met Engn & Inorgan Chem, IMEYMAT, Cadiz 11510, Spain. [Chisholm, M. F.] Oak Ridge Natl Lab, Scanning Transmiss Electron Microscopy Grp, Oak Ridge, TN USA. [Kamarudin, M. A.; Zhuang, Q. D.; Hayne, M.] Univ Lancaster, Dept Phys, Lancaster LA1 4YB, England. [Kamarudin, M. A.] Univ Putra Malaysia, Fac Sci, Dept Phys, Upm Serdang 43400, Selangor, Malaysia. RP Fernandez-Delgado, N (reprint author), Univ Cadiz, Dept Mat Sci Met Engn & Inorgan Chem, IMEYMAT, Cadiz 11510, Spain. EM natalia.fernandezdelgado@alum.uca.es RI Hayne, Manus/E-2320-2011 OI Hayne, Manus/0000-0001-5224-9156 FU Spanish MINECO [TEC2014-53727-C2-2-R, CONSOLIDER INGENIO 2010 CSD2009-00013]; Junta de Andalucia (PAI research group) [TEP-946]; European Union; U.S. DOE Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was supported by the Spanish MINECO (projects TEC2014-53727-C2-2-R and CONSOLIDER INGENIO 2010 CSD2009-00013), and Junta de Andalucia (PAI research group TEP-946). The research leading to these results has received funding from the European Union H2020 Program (PROMIS ITN European network). STEM-EELS observations, carried out at Oak Ridge National Laboratory, were sponsored by the U.S. DOE Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 20 TC 0 Z9 0 U1 19 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-4332 EI 1873-5584 J9 APPL SURF SCI JI Appl. Surf. Sci. PD FEB 15 PY 2017 VL 395 BP 136 EP 139 DI 10.1016/j.apsusc.2016.04.131 PG 4 WC Chemistry, Physical; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EF6GE UT WOS:000390428300023 ER PT J AU Salem-Sugui, S Moseley, D Stuard, SJ Alvarenga, AD Sefat, AS Cohen, LF Ghivelder, L AF Salem-Sugui, S., Jr. Moseley, D. Stuard, S. J. Alvarenga, A. D. Sefat, A. S. Cohen, L. F. Ghivelder, L. TI Effects of proton irradiation on flux-pinning properties of underdoped Ba(Fe0.96Co0.04)(2)As-2 pnictide superconductor SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Pnictides; Proton irradiation; Superconducting critical current; Flux-pinning ID II SUPERCONDUCTORS; CRYSTALS; MAGNETIZATION; BAFE2AS2; FIELD AB We study the effect of proton irradiation on Ba(Fe0.96Co0.04)(2)As-2 superconducting single crystals from combined magnetisation and magnetoresistivity measurements. The study allows the extraction of the values of the apparent pinning energy U-0 of the samples prior to and after irradiation, as well as comparison of the values of U-0 obtained from the flux-flow reversible region with those from the flux-creep irreversible region. Irradiation reduces T-c modestly, but significantly reduces U-0 in both regimes: the critical current density J(c) is modified, most strikingly by the disappearance of the second magnetisation peak after irradiation. Analysis of the functional form of the pinning force and of the temperature dependence of J(c) for zero field, indicates that proton irradiation in this case has not changed the pinning regime, but has introduced a high density of shallow point-like defects. By considering a model that takes into account the effect of disorder on the irreversibility line, the data suggests that irradiation produced a considerable reduction in the average effective disorder overall, consistent with the changes observed in U-0 and J(c). (C) 2016 Elsevier B.V. All rights reserved. C1 [Salem-Sugui, S., Jr.; Stuard, S. J.; Ghivelder, L.] Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, RJ, Brazil. [Moseley, D.; Cohen, L. F.] Imperial Coll London, Blackett Lab, London SW7 2AZ, England. [Alvarenga, A. D.] Inst Nacl Metrol Qualidade & Tecnol, BR-25250020 Duque De Caxias, RJ, Brazil. [Sefat, A. S.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Salem-Sugui, S (reprint author), Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, RJ, Brazil. EM said@if.ufrj.br OI GHIVELDER, LUIS/0000-0002-5667-6531; Sefat, Athena /0000-0002-5596-3504 FU CAPES, Science without Borders program [88881.030498/2013-01]; EPSRC; FAPERJ; CNPq; Fulbright Study/Research grant; US. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division FX This work was supported by CAPES, Science without Borders program, grant number 88881.030498/2013-01. LFC also acknowledges support from the EPSRC. LG, SSS and ADA were supported by FAPERJ and CNPq. SJS was supported by the Fulbright Study/Research grant. AS was supported by the US. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. NR 32 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-8388 EI 1873-4669 J9 J ALLOY COMPD JI J. Alloy. Compd. PD FEB 15 PY 2017 VL 694 BP 1371 EP 1375 DI 10.1016/j.jallcom.2016.10.103 PG 5 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EF9AK UT WOS:000390622900175 ER PT J AU Huang, C Liu, Q Chen, C Chen, F Zhao, YK Gao, LF Liu, WZ Zhou, JZ Li, ZL Wang, AJ AF Huang, Cong Liu, Qian Chen, Chuan Chen, Fan Zhao, You-Kang Gao, Ling-Fang Liu, Wen-Zong Zhou, Ji-Zhong Li, Zhi-Ling Wang, Ai-Jie TI Elemental sulfur recovery and spatial distribution of functional bacteria and expressed genes under different carbon/nitrate/sulfide loadings in up-flow anaerobic sludge blanket reactors SO JOURNAL OF HAZARDOUS MATERIALS LA English DT Article; Proceedings Paper CT 4th International Conference on Research Frontiers in Chalcogen Cycle Science and Technology (G16) CY MAY 28-29, 2015 CL UNESCO IHE, Delft, NETHERLANDS HO UNESCO IHE DE Elemental sulfur recovery; Influent loading; Denitrifying sulfide removal (DSR) process; Up-flow anaerobic sludge blanket (UASB) reactor; Bacterial structure ID DENITRIFYING SULFIDE REMOVAL; MICROBIAL COMMUNITY STRUCTURE; THIOBACILLUS-DENITRIFICANS; HYDROGEN-SULFIDE; UASB REACTOR; OXIDATION; CARBON; NITRATE; GENOME AB To characterize the impact of influent loading on elemental sulfur (S) recovery during the denitrifying and sulfide oxidation process, three identical, lab-scale UASB reactors (30 cm in length) were established in parallel under different influent acetate/nitrate/sulfide loadings, and the reactor performance and functional community structure were investigated. The highest S recovery was achieved at 77.9% when the acetate/nitrate/sulfide loading was set to 1.9/1.6/0.7 kg d(-1) m(-3). Under this condition, the genera Thauera, Sulfurimonas, and Azoarcus were predominant at 0-30, 0-10 and 20-30 cm, respectively; meanwhile, the sqr gene was highly expressed at 0-30 cm. However, as the influent loading was halved and doubled, S recovery was decreased to 27.9% and 45.1%, respectively. As the loading was halved, the bacterial distribution became heterogeneous, and certain autotrophic sulfide oxidation genera, such as Thiobacillus, dominated, especially at 20-30 cm. As the loading doubled, the bacterial distribution was relatively homogeneous with Thauera and Azoarcus being predominant, and the nirK and sox genes were highly expressed. The study verified the importance of influent loading to regulate S recovery, which could be achieved as Thauera and Sulfurimonas dominated. An influent loading that was too low or too high gave rise to insufficient oxidation or over-oxidation of the sulfide and low S-0 recovery performance. (C) 2016 Elsevier B.V. All rights reserved. C1 [Huang, Cong; Liu, Qian; Chen, Chuan; Chen, Fan; Zhao, You-Kang; Li, Zhi-Ling; Wang, Ai-Jie] Harbin Inst Technol, State Key Lab Urban Water Resource & Environm, Harbin 150090, Peoples R China. [Gao, Ling-Fang; Liu, Wen-Zong; Wang, Ai-Jie] Chinese Acad Sci, Key Lab Environm Biotechnol, Res Ctr Ecoenvironm Sci, Beijing 100085, Peoples R China. [Zhou, Ji-Zhong] Univ Oklahoma, Inst Environm Genom, Dept Microbiol & Plant Biol, Norman, OK 73019 USA. [Zhou, Ji-Zhong] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94270 USA. RP Li, ZL; Wang, AJ (reprint author), Harbin Inst Technol, State Key Lab Urban Water Resource & Environm, Harbin 150090, Peoples R China. EM lzlhit@163.com; waj0578@hit.edu.cn NR 30 TC 0 Z9 0 U1 11 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-3894 EI 1873-3336 J9 J HAZARD MATER JI J. Hazard. Mater. PD FEB 15 PY 2017 VL 324 SI SI BP 48 EP 53 DI 10.1016/j.jhazmat.2016.03.024 PN A PG 6 WC Engineering, Environmental; Engineering, Civil; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EG0LI UT WOS:000390723900007 PM 27045457 ER PT J AU Niu, XH Xiong, QG Pan, JM Li, X Zhang, WC Qiu, FX Yan, YS AF Niu, Xiangheng Xiong, Qingang Pan, Jianming Li, Xin Zhang, Wenchi Qiu, Fengxian Yan, Yongsheng TI Highly active and durable methanol electro-oxidation catalyzed by small palladium nanoparticles inside sulfur-doped carbon microsphere SO FUEL LA English DT Article DE Small palladium nanoparticle; Doped carbon microsphere; MOR; Electro-catalytic activity; Operation durability ID OXYGEN REDUCTION REACTION; REDUCED GRAPHENE OXIDE; MEMBRANE FUEL-CELL; ONE-STEP SYNTHESIS; PLATINUM NANOPARTICLES; ANODE CATALYSTS; OXIDATION; EFFICIENT; ELECTROCATALYST; DEGRADATION AB In this work, small palladium nanoparticles (Pd NPs) inside sulfur-doped carbon microsphere (S-CMS) were synthesized to achieve both high electro-catalytic activity and long durability for methanol oxidation reaction (MOR) in direct methanol fuel cells (DMFCs). The highly dispersed Pd NPs encapsulated in S-CMS with an architectural feature like the plum pudding model were obtained via a facile one-pot hydrothermal synthesis employing reduced glutathione (r-GSH) as both reducing and capping agents, followed by a simple carbonization procedure. The synthesized Pd NPs inside S-CMS was found to provide larger effective surface for MOR compared to commercial Pd/C. Mass activity 5.9 times higher than that of Pd/C was acquired, originating from the small size of Pd NPs and their interactions with the heteroatom-modified CMS coating. Due to the decreased agglomeration and dissolution, the proposed encapsulated Pd NPs also kept more stable during continuous start-stop operation, suggesting its great potential as an effective anode material to be used in DMFCs. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Niu, Xiangheng; Pan, Jianming; Yan, Yongsheng] Jiangsu Univ, Inst Green Chem & Chem Technol, Zhenjiang 212013, Peoples R China. [Niu, Xiangheng; Pan, Jianming; Li, Xin; Zhang, Wenchi; Qiu, Fengxian] Jiangsu Univ, Sch Chem & Chem Engn, Zhenjiang 212013, Peoples R China. [Xiong, Qingang] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Pan, JM (reprint author), Jiangsu Univ, Inst Green Chem & Chem Technol, Zhenjiang 212013, Peoples R China.; Pan, JM (reprint author), Jiangsu Univ, Sch Chem & Chem Engn, Zhenjiang 212013, Peoples R China.; Xiong, QG (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM qgxiong@126.com; pjm@ujs.edu.cn FU National Natural Science Foundation of China [21305044, 21574091, 21605061, 21576120]; Natural Science Foundation of Jiangsu Province [BK20131223, BK20160489, BK20150433]; Start-Up Research Fund of Jiangsu University [15JDG143] FX This research was financially supported by the National Natural Science Foundation of China (Nos. 21305044, 21574091, 21605061, and 21576120), the Natural Science Foundation of Jiangsu Province (Nos. BK20131223, BK20160489, and BK20150433), and the Start-Up Research Fund of Jiangsu University (No. 15JDG143). NR 47 TC 0 Z9 0 U1 70 U2 70 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0016-2361 EI 1873-7153 J9 FUEL JI Fuel PD FEB 15 PY 2017 VL 190 BP 174 EP 181 DI 10.1016/j.fuel.2016.11.033 PG 8 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EF6HA UT WOS:000390430500017 ER PT J AU Kedra-Krolik, K Rosso, KM Zarzycki, P AF Kedra-Krolik, Karolina Rosso, Kevin M. Zarzycki, Piotr TI Probing size-dependent electrokinetics of hematite aggregates SO JOURNAL OF COLLOID AND INTERFACE SCIENCE LA English DT Article DE Zeta potential; Electrokinetics; Hematite; alpha-Fe2O3; Iron oxide/electrolyte interface; Electrical double layer; Electrophoresis; Central Limit Theorem; Electrophoretic mobility; Particle size ID INTRINSIC PROTON AFFINITY; DYNAMIC LIGHT-SCATTERING; REACTIVE SURFACE GROUPS; ALPHA-FEOOH NANORODS; PARTICLE-SIZE; METAL (HYDR)OXIDES; DISSOLUTION; NANOPARTICLES; CHARGE; ANION AB Aqueous particle suspensions of many kinds are stabilized by the electrostatic potential developed at their surfaces from reaction with water and ions. An important and less well understood aspect of this stabilization is the dependence of the electrostatic surface potential on particle size. Surface electrostatics are typically probed by measuring particle electrophoretic mobilities and quantified in the electrokinetic potential (zeta), using commercially available Zeta Potential Analyzers (ZPA). Even though ZPAs provide frequency-spectra (histograms) of electrophoretic mobility and hydrodynamic diameter, typically only the maximal-intensity values are reported, despite the information in the remainder of the spectra. Here we propose a mapping procedure that inter-correlates these histograms to extract additional insight, in this case to probe particle size-dependent electrokinetics. Our method is illustrated for a suspension of prototypical iron (III) oxide (hematite, alpha-Fe2O3). We found that the electrophoretic mobility and zeta-potential are a linear function of the aggregate size. By analyzing the distribution of surface site types as a function of aggregate size we show that site coordination increases with increasing aggregate diameter. This observation explains why the acidity of the iron oxide particles decreases with increasing particle size. (C) 2016 Elsevier Inc. All rights reserved. C1 [Kedra-Krolik, Karolina; Zarzycki, Piotr] Polish Acad Sci, Inst Phys Chem, Kasprzaka 44-52, PL-01224 Warsaw, Poland. [Rosso, Kevin M.] Pacific Northwest Natl Lab, Richland, WA USA. RP Zarzycki, P (reprint author), Polish Acad Sci, Inst Phys Chem, Kasprzaka 44-52, PL-01224 Warsaw, Poland. EM zarzycki.piotrek@gmail.com FU Geosciences Research Program at PNNL - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences Biosciences; DOE's Office of Biological and Environmental Research at Pacific Northwest National Laboratory; Ministry of Science and Higher Education [IP2012 059872] FX This work was supported by the Geosciences Research Program at PNNL sponsored by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences & Biosciences. A portion of this research was performed using EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. K.K.K. was supported by the Ministry of Science and Higher Education (Grant IP2012 059872). NR 39 TC 0 Z9 0 U1 24 U2 24 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9797 EI 1095-7103 J9 J COLLOID INTERF SCI JI J. Colloid Interface Sci. PD FEB 15 PY 2017 VL 488 BP 218 EP 224 DI 10.1016/j.jcis.2016.11.004 PG 7 WC Chemistry, Physical SC Chemistry GA EE7HC UT WOS:000389785500024 PM 27835814 ER PT J AU Yang, YC Dorn, C Mancini, T Talken, Z Kenyon, G Farrar, C Mascarenas, D AF Yang, Yongchao Dorn, Charles Mancini, Tyler Talken, Zachary Kenyon, Garrett Farrar, Charles Mascarenas, David TI Blind identification of full-field vibration modes from video measurements with phase-based video motion magnification SO MECHANICAL SYSTEMS AND SIGNAL PROCESSING LA English DT Article DE Operational modal analysis; Non-contact measurements; Video processing; Blind source separation; Motion magnification ID INDEPENDENT COMPONENT ANALYSIS; DIGITAL IMAGE CORRELATION; SOURCE SEPARATION; MODAL IDENTIFICATION; PHYSICAL INTERPRETATION; PART I; DISPLACEMENT; SYSTEM AB Experimental or operational modal analysis traditionally requires physically-attached wired or wireless sensors for vibration measurement of structures. This instrumentation can result in mass-loading on lightweight structures, and is costly and time-consuming to install and maintain on large civil structures, especially for long-term applications (e.g., structural health monitoring) that require significant maintenance for cabling (wired sensors) or periodic replacement of the energy supply (wireless sensors). Moreover, these sensors are typically placed at a limited number of discrete locations, providing low spatial sensing resolution that is hardly sufficient for modal-based damage localization, or model correlation and updating for larger-scale structures. Non-contact measurement methods such as scanning laser vibrometers provide high-resolution sensing capacity without the mass-loading effect; however, they make sequential measurements that require considerable acquisition time. As an alternative non-contact method, digital video cameras are relatively low-cost, agile, and provide high spatial resolution, simultaneous, measurements. Combined with vision based algorithms (e.g., image correlation, optical flow), video camera based measurements have been successfully used for vibration measurements and subsequent modal analysis, based on techniques such as the digital image correlation (DIC) and the point-tracking. However, they typically require speckle pattern or high-contrast markers to be placed on the surface of structures, which poses challenges when the measurement area is large or inaccessible. This work explores advanced computer vision and video processing algorithms to develop a novel video measurement and vision-based operational (output-only) modal analysis method that alleviate the need of structural surface preparation associated with existing vision-based methods and can be implemented in a relatively efficient and autonomous manner with little user supervision and calibration. First a multi-scale image processing method is applied on the frames of the video of a vibrating structure to extract the local pixel phases that encode local structural vibration, establishing a full-field spatioteMporal motion matrix. Then a high-spatial dimensional, yet low-modal-dimensional, over-complete model is used to represent the extracted full-field motion matrix using modal superposition, which is physically connected and manipulated by a family of unsupervised learning models and techniques, respectively. Thus, the proposed method is able to blindly extract modal frequencies, damping ratios, and full-field (as many points as the pixel number of the video frame) mode shapes from line of sight video measurements of the structure. The method is validated by laboratory experiments on a bench-scale building structure and a cantilever beam. Its ability for output (video measurements)-only identification and visualization of the weakly-excited mode is demonstrated and several issues with its implementation are discussed. Published by Elsevier Ltd. C1 [Yang, Yongchao; Farrar, Charles; Mascarenas, David] Los Alamos Natl Lab, Engn Inst, POB 1663,MS T001, Los Alamos, NM 87545 USA. [Dorn, Charles] Univ Wisconsin, Dept Engn Phys, Madison, WI 53706 USA. [Mancini, Tyler] Univ Texas Austin, Dept Aerosp Engn & Engn Mech, Austin, TX 78712 USA. [Talken, Zachary] Missouri Univ Sci & Technol, Dept Mech & Aerosp Engn, Rolla, MO 65409 USA. [Kenyon, Garrett] Los Alamos Natl Lab, Appl Modern Phys, POB 1663,MS D454, Los Alamos, NM 87545 USA. RP Yang, YC (reprint author), Los Alamos Natl Lab, Engn Inst, POB 1663,MS T001, Los Alamos, NM 87545 USA. EM yyang@lanl.gov; charlesjdorn@gmail.com; tylermancini@gmail.com; zrtalken@gmail.com; gkenyon@lanl.gov; farrar@lanl.gov; dmascarenas@lanl.gov OI Yang, Yongchao/0000-0003-1776-3306 FU Los Alamos National Laboratory Lab Directed Research and Development program; Early Career Award FX The authors are grateful for the support of the Los Alamos National Laboratory Lab Directed Research and Development program. This program has supported this work in the form of a Director's funded postdoctoral fellowship for Yongchao Yang and an Early Career Award for David Mascarenas. We would also like to acknowledge Jarrod McClean of the Chemistry Department at Harvard University (now at Lawrence Berkeley National Laboratory) and Nathan Sharp of the Mechanical Engineering Department at Purdue University for initiating some of the lab experiments for this study in the spring and summer of 2013 in collaboration with Los Alamos National Laboratory researchers. NR 45 TC 1 Z9 1 U1 21 U2 21 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0888-3270 J9 MECH SYST SIGNAL PR JI Mech. Syst. Signal Proc. PD FEB 15 PY 2017 VL 85 BP 567 EP 590 DI 10.1016/j.ymssp.2016.08.041 PG 24 WC Engineering, Mechanical SC Engineering GA ED8AY UT WOS:000389095400036 ER PT J AU Aaboud, M Aad, G Abbott, B Abdallah, J Abdinov, O Abeloos, B AbouZeid, OS Abraham, NL Abramowicz, H Abreu, H Abreu, R Abulaiti, Y Acharya, BS Adachi, S Adamczyk, L Adams, DL Adelman, J Adomeit, S Adye, T Affolder, AA Agatonovic-Jovin, T Aguilar-Saavedra, JA Ahlen, SP Ahmadov, F Aielli, G Akerstedt, H Akesson, TPA Akimov, AV Alberghi, GL Albert, J Albrand, S Verzini, MJA Aleksa, M Aleksandrov, IN Alexa, C Alexander, G Alexopoulos, T Alhroob, M Ali, B Aliev, M Alimonti, G Alison, J Alkire, SP Allbrooke, BMM Allen, BW Allport, PP Aloisio, A Alonso, A Alonso, F Alpigiani, C Alshehri, AA Alstaty, M Gonzalez, BA Piqueras, DA Alviggi, MG Amadio, BT Coutinho, YA Amelung, C Amidei, D Dos Santos, SPA Amorim, A Amoroso, S Amundsen, G Anastopoulos, C Ancu, LS Andari, N Andeen, T Anders, CF Anders, JK Anderson, KJ Andreazza, A Andrei, V Angelidakis, S Angelozzi, I Angerami, A Anghinolfi, F Anisenkov, AV Anjos, N Annovi, A Antel, C Antonelli, M Antonov, A Antrim, DJ Anulli, F Aoki, M Bella, LA Arabidze, G Arai, Y Araque, JP Ferraz, VA Arce, ATH Arduh, FA Arguin, JF Argyropoulos, S Arik, M Armbruster, AJ Armitage, LJ Arnaez, O Arnold, H Arratia, M Arslan, O Artamonov, A Artoni, G Artz, S Asai, S Asbah, N Ashkenazi, A Asman, B Asquith, L Assamagan, K Astalos, R Atkinson, M Atlay, NB Augsten, K Avolio, G Axen, B Ayoub, MK Azuelos, G Baak, MA Baas, AE Baca, MJ Bachacou, H Bachas, K Backes, M Backhaus, M Bagiacchi, P Bagnaia, P Bai, Y Baines, JT Bajic, M Baker, OK Baldin, EM Balek, P Balestri, T Balli, F Balunas, WK Banas, E Banerjee, S Bannoura, AAE Barak, L Barberio, EL Barberis, D Barbero, M Barillari, T Barisits, MS Barklow, T Barlow, N Barnes, SL Barnett, BM Barnett, RM Barnovska-Blenessy, Z Baroncelli, A Barone, G Barr, AJ Navarro, LB Barreiro, F da Costa, JBG Bartoldus, R Barton, AE Bartos, P Basalaev, A Bassalat, A 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Black, CW Black, JE Black, KM Blackburn, D Blair, RE Blazek, T Bloch, I Blocker, C Blue, A Blum, W Blumenschein, U Blunier, S Bobbink, GJ Bobrovnikov, VS Bocchetta, SS Bocci, A Bock, C Boehler, M Boerner, D Bogaerts, JA Bogavac, D Bogdanchikov, AG Bohm, C Boisvert, V Bokan, P Bold, T Boldyrev, AS Bomben, M Bona, M Boonekamp, M Borisov, A Borissov, G Bortfeldt, J Bortoletto, D Bortolotto, V Bos, K Boscherini, D Bosman, M Sola, JDB Boudreau, J Bouffard, J Bouhova-Thacker, EV Boumediene, D Bourdarios, C Boutle, SK Boveia, A Boyd, J Boyko, IR Bracinik, J Brandt, A Brandt, G Brandt, O Bratzler, U Brau, B Brau, JE Madden, WDB Brendlinger, K Brennan, AJ Brenner, L Brenner, R Bressler, S Bristow, TM Britton, D Britzger, D Brochu, FM Brock, I Brock, R Brooijmans, G Brooks, T Brooks, WK Brosamer, J Brost, E Broughton, JH de Renstrom, PAB Bruncko, D Bruneliere, R Bruni, A Bruni, G Bruni, LS Brunt, BH Bruschi, M Bruscino, N Bryant, P Bryngemark, L Buanes, T Buat, Q Buchholz, P Buckley, AG Budagov, 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SH Connelly, IA Consorti, V Constantinescu, S Conti, G Conventi, F Cooke, M Cooper, BD Cooper-Sarkar, AM Cormier, F Cormier, KJR Cornelissen, T Corradi, M Corriveau, F Cortes-Gonzalez, A Cortiana, G Costa, G Costa, MJ Costanzo, D Cottin, G Cowan, G Cox, BE Cranmer, K Crawley, SJ Cree, G Crepe-Renaudin, S Crescioli, F Cribbs, WA Ortuzar, MC Cristinziani, M Croft, V Crosetti, G Cueto, A Donszelmann, TC Cummings, J Curatolo, M Cuth, J Czirr, H Czodrowski, P D'amen, G D'Auria, S D'onofrio, A D'Onofrio, M De Sousa, MJDS Da Via, C Dabrowski, W Dado, T Dai, T Dale, O Dallaire, F Dallapiccola, C Dam, M Dandoy, JR Dang, NP Daniells, AC Dann, NS Danninger, M Hoffmann, MD Dao, V Darbo, G Darmora, S Dassoulas, J Dattagupta, A Davey, W David, C Davidek, T Davies, M Davison, P Dawe, E Dawson, I De, K de Asmundis, R De Benedetti, A De Castro, S De Cecco, S De Groot, N de Jong, P De la Torre, H De Lorenzi, F De Maria, A De Pedis, D De Salvo, A De Sanctis, U De Santo, A De Regie, JBDV Dearnaley, WJ Debbe, R Debenedetti, C Dedovich, DV Dehghanian, N Deigaard, I Del Gaudio, M Del Peso, J Del Prete, T Delgove, D Deliot, F Delitzsch, CM Dell'Acqua, A Dell'Asta, L Dell'Orso, M Della Pietra, M della Volpe, D Delmastro, M Delsart, PA DeMarco, DA Demers, S Demichev, M Demilly, A Denisov, SP Denysiuk, D Derendarz, D Derkaoui, JE Derue, F Dervan, P Desch, K Deterre, C Dette, K Deviveiros, PO Dewhurst, A Dhaliwal, S Di Ciaccio, A Di Ciaccio, L Di Clemente, WK Di Donato, C Di Girolamo, A Di Girolamo, B Di Micco, B Di Nardo, R Di Petrillo, F Di Simone, A Di Sipio, R Di Valentino, D Diaconu, C Diamond, M Dias, FA Diaz, MA Diehl, EB Dietrich, J Cornell, SD Dimitrievska, A Dingfelder, J Dita, P Dita, S Dittus, F Djama, F Djobava, T Djuvsland, JI do Vale, MAB Dobos, D Dobre, M Doglioni, C Dolejsi, J Dolezal, Z Donadelli, M Donati, S Dondero, P Donini, J Dopke, J Doria, A Dova, MT Doyle, AT Drechsler, E Dris, M Du, Y Duarte-Campderros, J Duchovni, E Duckeck, G Ducu, OA Duda, D Dudarev, A Dudder, 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CA ATLAS Collaboration TI Measurements of charge and CP asymmetries in b-hadron decays using top-quark events collected by the ATLAS detector in pp collisions at root s=8 TeV SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Hadron-Hadron scattering (experiments) ID PARTON DISTRIBUTIONS; PAIR PRODUCTION; VIOLATION; RESUMMATION; COLLIDERS; LHC AB Same-and opposite-sign charge asymmetries are measured in lepton+ jets t (t) over bar events in which a b-hadron decays semileptonically to a soft muon, using data corresponding to an integrated luminosity of 20.3 fb(-1) from proton-proton collisions at a centre-of-mass energy of root s = 8TeV collected with the ATLAS detector at the Large Hadron Collider at CERN. The charge asymmetries are based on the charge of the lepton from the top-quark decay and the charge of the soft muon from the semileptonic decay of a b -hadron and are measured in a fi ducial region corresponding to the experimental acceptance. 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G.; Malone, C.; Mueller, T.; Parker, M. A.; Potter, C. J.; Robinson, D.; Rosten, J. H. N.; Ward, C. P.; Yusuff, I.] Univ Cambridge, Cavendish Lab, Cambridge, England. [Bellerive, A.; Cree, G.; Di Valentino, D.; Gillberg, D.; Koffas, T.; Lacey, J.; Leight, W. A.; Nomidis, I.; Oakham, F. G.; Pasztor, G.; Ruiz-Martinez, A.; Vincter, M. G.; Weber, S. A.] Carleton Univ, Dept Phys, Ottawa, ON, Canada. [Aleksa, M.; Gonzalez, B. Alvarez; Amoroso, S.; Anghinolfi, F.; Arnaez, O.; Avolio, G.; Baak, M. A.; Backhaus, M.; Barak, L.; Barisits, M-S; Beermann, T. A.; Beltramello, O.; Bianco, M.; Bogaerts, J. A.; Bortfeldt, J.; Boyd, J.; Burckhart, H.; Camarda, S.; Campana, S.; Garrido, M. D. M. Capeans; Carli, T.; Carrillo-Montoya, G. D.; Catinaccio, A.; Cattai, A.; Chisholm, A. S.; Chromek-Burckhart, D.; Conti, G.; Cortes-Gonzalez, A.; Dell'Acqua, A.; Deviveiros, P. O.; Di Girolamo, A.; Di Girolamo, B.; Di Nardo, R.; Dittus, F.; Dobos, D.; Dudarev, A.; Duhrssen, M.; Eifert, T.; Ellis, N.; Elsing, M.; Faltova, J.; Farthouat, P.; Fassnacht, P.; Feng, E. J.; Francis, D.; Fressard-Batraneanu, S. M.; Froidevaux, D.; Gadatsch, S.; Goossens, L.; Gorini, B.; Gray, H. M.; Gumpert, C.; Hawkings, R. J.; Helary, L.; Helsens, C.; Correia, A. M. Henriques; Hervas, L.; Hoecker, A.; Huhtinen, M.; Iengo, P.; Jakobsen, S.; Klioutchnikova, T.; Krasznahorkay, A.; Lapoire, C.; Lassnig, M.; Miotto, G. Lehmann; Lenzi, B.; Lichard, P.; Malyukov, S.; Manousos, A.; Mapelli, L.; Marzin, A.; Berlingen, J. Montejo; Morgenstern, S.; Mornacchi, G.; Nairz, A. M.; Nessi, M.; Nordberg, M.; Palestini, S.; Pauly, T.; Pernegger, H.; Petersen, B. A.; Pommes, K.; Poppleton, A.; Poulard, G.; Poveda, J.; Astigarraga, M. E. Pozo; Rammensee, M.; Raymond, M.; Rembser, C.; Ritsch, E.; Roe, S.; Ruthmann, N.; Salzburger, A.; Schaefer, D.; Schlenker, S.; Schmieden, K.; Sforza, F.; Sanchez, C. A. Solans; Spigo, G.; Starz, S.; Stelzer, H. J.; Teischinger, F. A.; Ten Kate, H.; Unal, G.; Vandelli, W.; Voss, R.; Vuillermet, R.; Wells, P. S.; Wengler, T.; Wenig, S.; Werner, P.; Wilkens, H. G.; Wotschack, J.; Young, C. J. S.; Zwalinski, L.] CERN, Geneva, Switzerland. [Alison, J.; Anderson, K. J.; Bryant, P.; Toro, R. Camacho; Cheng, Y.; Dandoy, J. R.; Facini, G.; Gardner, R. W.; Kapliy, A.; Kim, Y. K.; Krizka, K.; Merritt, F. S.; Miller, D. W.; Oreglia, M. J.; Pilcher, J. E.; Saxon, J.; Shochet, M. J.; Stark, G. H.; Swiatlowski, M.; Vukotic, I.; Wu, M.] Univ Chicago, Enrico Fermi Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA. [Blunier, S.; Diaz, M. A.; Ochoa-Ricoux, J. P.] Pontificia Univ Catolica Chile, Dept Fis, Santiago, Chile. [Brooks, W. K.; Carquin, E.; Kuleshov, S.; Lopez, J. A. Lopez; Pezoa, R.; Prokoshin, F.; Loyola, J. E. Salazar; Araya, S. Tapia; Vasquez, G. A.; White, R.] Univ Tecn Federico Santa Maria, Dept Fis, Valparaiso, Chile. [Bai, Y.; da Costa, J. Barreiro Guimaraes; Cheng, H. J.; Fang, Y.; Han, S.; Jin, S.; Li, Q.; Liang, Z.; Merino, J. Llorente; Lou, X.; Mansour, J. D.; Ouyang, Q.; Peng, C.; Ren, H.; Shan, L. Y.; Xu, D.; Zhang, Y.; Zhou, M.; Zhu, H.; Zhuang, X.] Chinese Acad Sci, Inst High Energy Phys, Beijing, Peoples R China. [Chen, S.; Wang, C.; Zhang, H.; Zhu, C. G.] Nanjing Univ, Dept Phys, Nanjing, Jiangsu, Peoples R China. [Chen, X.; Zhou, N.] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China. [Barnovska-Blenessy, Z.; Gao, J.; Geng, C.; Guo, Y.; Han, L.; Hu, Q.; Jiang, Y.; Li, B.; Li, C.; Liu, J. B.; Liu, M.; Liu, Y. L.; Liu, Y.; Peng, H.; Song, H. Y.; Wang, W.; Zhang, G.; Zhang, L.; Zhang, R.; Zhao, Z.; Zhu, Y.] Univ Sci & Technol China, Dept Modern Phys, Hefei, Anhui, Peoples R China. [Du, Y.; Feng, C.; Liu, J.; Ma, L. L.; Ma, Y.; Wang, C.; Zhang, X.; Zhao, Y.] Shandong Univ, Sch Phys, Jinan, Shandong, Peoples R China. [Bret, M. Cano; Guo, J.; Hu, S.; Kondrashova, N.; Li, L.; Yang, H.] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai Key Lab Particle Phys & Cosmol, PKU CHEP, Shanghai, Peoples R China. [Boumediene, D.; Busato, E.; Calvet, D.; Calvet, S.; Chomont, A. R.; Donini, J.; Ganguly, S.; Gris, Ph.; Madar, R.; Pallin, D.; Saez, S. M. Romano; Santoni, C.; Simon, D.; Vazeille, F.] Univ Blaise Pascal, Univ Clermont Auvergne, CNRS IN2P3, Phys Corpusculaire Lab, Clermont- Ferrand, France. [Alkire, S. P.; Angerami, A.; Brooijmans, G.; Carbone, R. M.; Clark, M. R.; Cole, B.; Hughes, E. W.; Iordanidou, K.; Klein, M. H.; Mohapatra, S.; Ochoa, I.; Parsons, J. A.; Smith, M. N. K.; Smith, R. W.; Tuts, P. M.; Wang, T.; Zhou, L.] Columbia Univ, Nevis Lab, Irvington, NY USA. [Alonso, A.; Bajic, M.; Besjes, G. J.; Dam, M.; Galster, G.; Hansen, J. B.; Hansen, J. D.; Hansen, P. H.; Monk, J.; Mortensen, S. S.; Pedersen, L. E.; Petersen, T. C.; Pingel, A.; Wiglesworth, C.; Xella, S.] Univ Copenhagen, Niels Bohr Inst, Copenhagen, Denmark. [Cairo, V. M.; Callea, G.; Capua, M.; Crosetti, G.; Del Gaudio, M.; La Rotonda, L.; Mastroberardino, A.; Palazzo, S.; Policicchio, A.; Salvatore, D.; Scarfone, V.; Schioppa, M.; Tassi, E.] Ist Nazl Fis Nucl, Grp Collegato Cosenza, Lab Nazl Frascati, Arcavacata Di Rende, Italy. [Cairo, V. M.; Callea, G.; Capua, M.; Crosetti, G.; Del Gaudio, M.; La Rotonda, L.; Mastroberardino, A.; Palazzo, S.; Policicchio, A.; Salvatore, D.; Scarfone, V.; Schioppa, M.; Tassi, E.] Univ Calabria, Dipartimento Fis, Arcavacata Di Rende, Italy. [Adamczyk, L.; Bold, T.; Dabrowski, W.; Gach, G. P.; Grabowska-Bold, I.; Janus, P. A.; Kisielewska, D.; Koperny, S.; Kowalski, T. Z.; Mindur, B.; Przybycien, M.; Zemla, A.] AGH Univ Sci & Technol, Fac Phys & Appl Comp Sci, Krakow, Poland. [Adamczyk, L.; Bold, T.; Dabrowski, W.; Gach, G. P.; Grabowska-Bold, I.; Janus, P. A.; Kisielewska, D.; Koperny, S.; Kowalski, T. Z.; Mindur, B.; Palka, M.; Przybycien, M.; Richter-Was, E.; Zemla, A.] Jagiellonian Univ, Marian Smoluchowski Inst Phys, Krakow, Poland. [Palka, M.; Richter-Was, E.] Jagiellonian Univ, Marian Smoluchowski Inst Phys, Krakow, Poland. [Banas, E.; de Renstrom, P. A. Bruckman; Burka, K.; Chwastowski, J. J.; Derendarz, D.; Godlewski, J.; Kaczmarska, A.; Knapik, J.; Korcyl, K.; Kowalewska, A. B.; Malecki, Pa.; Olszewski, A.; Olszowska, J.; Stanecka, E.; Staszewski, R.; Trzebinski, M.; Trzupek, A.; Wolter, M. W.; Wosiek, B. K.; Wozniak, K. W.; Zabinski, B.] Polish Acad Sci, Inst Nucl Phys, Krakow, Poland. [Gupta, R.; Hetherly, J. W.; Kama, S.; Kehoe, R.; Sekula, S. J.; Stroynowski, R.; Varol, T.; Wang, H.; Ye, J.; Zhao, X.; Zhou, L.] So Methodist Univ, Dept Phys, Dallas, TX 75275 USA. [Izen, J. M.; Kurth, M. G.; Leyton, M.; Meirose, B.; Reeves, K.] Univ Texas Dallas, Dept Phys, Dallas, TX USA. [Asbah, N.; Behr, J. K.; Bertsche, C.; Bessner, M.; Bloch, I.; Britzger, D.; David, C.; Deterre, C.; Cornell, S. Diez; Dutta, B.; Dyndal, M.; Eckardt, C.; Ferrando, J.; Filipuzzi, M.; Flaschel, N.; Bravo, A. Gascon; Gasnikova, K.; Glazov, A.; Gregor, I. M.; Haleem, M.; Hamnett, P. G.; Heinemann, B.; Hiller, K. H.; Howarth, J.; Huang, Y.; Katzy, J.; Keller, J. S.; Kuhl, T.; Lobodzinska, E. M.; Lohwasser, K.; Madsen, A.; Medinnis, M.; Monig, K.; Garcia, R. F. Naranjo; Naumann, T.; O'Rourke, A. A.; Peschke, R.; Peters, K.; Pirumov, H.; Poley, A.; Queitsch-Maitland, M.; Rauch, D. M.; Robinson, J. E. M.; Schaefer, R.; Schmitt, S.; South, D.; Stanescu-Bellu, M.; Stanitzki, M. M.; Styles, N. A.; Tackmann, K.; Trofymov, A.; Vishwakarma, A.; Wang, J.; Zakharchuk, N.] DESY, Hamburg, Germany. [Asbah, N.; Behr, J. K.; Bertsche, C.; Bessner, M.; Bloch, I.; Britzger, D.; David, C.; Deterre, C.; Cornell, S. Diez; Dutta, B.; Dyndal, M.; Eckardt, C.; Ferrando, J.; Filipuzzi, M.; Flaschel, N.; Bravo, A. Gascon; Gasnikova, K.; Glazov, A.; Gregor, I. M.; Haleem, M.; Hamnett, P. G.; Heinemann, B.; Hiller, K. H.; Howarth, J.; Huang, Y.; Katzy, J.; Keller, J. S.; Kuhl, T.; Lobodzinska, E. M.; Lohwasser, K.; Madsen, A.; Medinnis, M.; Monig, K.; Garcia, R. F. Naranjo; Naumann, T.; O'Rourke, A. A.; Peschke, R.; Peters, K.; Pirumov, H.; Poley, A.; Queitsch-Maitland, M.; Rauch, D. M.; Robinson, J. E. M.; Schaefer, R.; Schmitt, S.; South, D.; Stanescu-Bellu, M.; Stanitzki, M. M.; Styles, N. A.; Tackmann, K.; Trofymov, A.; Vishwakarma, A.; Wang, J.; Zakharchuk, N.] DESY, Zeuthen, Germany. [Burmeister, I.; Cinca, D.; Dette, K.; Erdmann, J.; Esch, H.; Gossling, C.; Homann, M.; Klingenberg, R.; Kroeninger, K.] Tech Univ Dortmund, Lehrstuhl Expt Phys 4, Dortmund, Germany. [Duschinger, D.; Friedrich, F.; Hauswald, L.; Kobel, M.; Mader, W. F.; Novgorodova, O.; Siegert, F.; Socher, F.; Straessner, A.; Vest, A.; Wahrmund, S.] Tech Univ Dresden, Inst Kern & Teilchenphys, Dresden, Germany. [Arce, A. T. H.; Benjamin, D. P.; Bjergaard, D. M.; Bocci, A.; Goshaw, A. T.; Kajomovitz, E.; Kotwal, A.; Kruse, M. C.; Li, L.; Li, S.; Oh, S. H.] Duke Univ, Dept Phys, Durham, NC 27706 USA. [Bristow, T. M.; Clark, P. J.; Dias, F. A.; Edwards, N. C.; Gao, Y.; Walls, F. M. Garay; Glaysher, P. C. F.; Harrington, R. D.; Hoad, X.; Leonidopoulos, C.; Martin, V. J.; Mijovic, L.; Mills, C.; Pino, S. A. Olivares; Washbrook, A.; Wynne, B. M.] Univ Edinburgh, SUPA Sch Phys & Astron, Edinburgh, Midlothian, Scotland. [Antonelli, M.; Beretta, M.; Bilokon, H.; Chiarella, V.; Curatolo, M.; Esposito, B.; Gatti, C.; Laurelli, P.; Maccarrone, G.; Mancini, G.; Sansoni, A.; Testa, M.; Vilucchi, E.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Arnold, H.; Betancourt, C.; Boehler, M.; Bruneliere, R.; Buehrer, F.; Burgard, C. D.; Buscher, D.; Cardillo, F.; Coniavitis, E.; Consorti, V.; Dang, N. P.; Dao, V.; Di Simone, A.; Gonella, G.; Herten, G.; Hirose, M.; Jakobs, K.; Javurek, T.; Jenni, P.; Kiss, F.; Klapdor-kleingrothaus, T.; Koneke, K.; Kopp, A. K.; Kuehn, S.; Landgraf, U.; Luedtke, C.; Mogg, P.; Nagel, M.; Pagacova, M.; Parzefall, U.; Ronzani, M.; Rosbach, K.; Ruhr, F.; Rurikova, Z.; Sammel, D.; Schillo, C.; Schnoor, U.; Schumacher, M.; Sommer, P.; Sundermann, J. E.; Ta, D.; Temming, K. K.; Tornambe, P.; Tsiskaridze, V.; Weiser, C.; Zhang, L.; Zimmermann, S.] Albert Ludwigs Univ, Fak Math & Phys, Freiburg, Germany. [Ancu, L. S.; De Mendizabal, J. Bilbao; Calace, N.; Chatterjee, A.; Clark, A.; Coccaro, A.; Delitzsch, C. M.; della Volpe, D.; Ferrere, D.; Golling, T.; Gonzalez-Sevilla, S.; Gramling, J.; Guescini, F.; Iacobucci, G.; Katre, A.; Khoo, T. J.; Lanfermann, M. C.; Lionti, A. E.; March, L.; Mermod, P.; Nackenhorst, O.; Paolozzi, L.; Ristic, B.; Schramm, S.; Sfyrla, A.; Wu, X.] Univ Geneva, Dept Phys Nucl & Corpusculaire, Geneva, Switzerland. [Aloisio, A.; Barberis, D.; Darbo, G.; Favareto, A.; Gagliardi, G.; Gaudiello, A.; Gemme, C.; Guido, E.; Lapertosa, A.; Miglioranzi, S.; Morettini, P.; Oide, H.; Osculati, B.; Parodi, F.; Passaggio, S.; Rossi, L. P.; Sannino, M.; Schiavi, C.] Ist Nazl Fis Nucl, Sez Genova, Genoa, Italy. [Barberis, D.; Favareto, A.; Gagliardi, G.; Gaudiello, A.; Guido, E.; Lapertosa, A.; Miglioranzi, S.; Oide, H.; Osculati, B.; Parodi, F.; Sannino, M.; Schiavi, C.] Univ Genoa, Dipartimento Fis, Genoa, Italy. [Jejelava, J.; Tskhadadze, E. G.] Iv Javakhishvili Tbilisi State Univ, E Andronikashvili Inst Phys, Tbilisi, Rep of Georgia. [Djobava, T.; Durglishvili, A.; Khubua, J.; Mosidze, M.] Tbilisi State Univ, Inst High Energy Phys, Tbilisi, Rep of Georgia. [Aloisio, A.; Duren, M.; Heinz, C.; Kreutzfeldt, K.; Stenzel, H.] Justus Liebig Univ, Phys Inst 2, Giessen, Germany. [Alshehri, A. A.; Bates, R. L.; Blue, A.; Boutle, S. K.; Madden, W. D. Breaden; Britton, D.; Buckley, A. G.; Bussey, P.; Buttar, C. M.; Buzatu, A.; Crawley, S. J.; D'Auria, S.; Doyle, A. T.; Duncan, A. K.; Gul, U.; Mullen, P.; O'Shea, V.; Owen, M.; Pollard, C. S.; Qin, G.; Quilty, D.; Ravenscroft, T.; Robson, A.; St Denis, R. D.; Stewart, G. A.; Thompson, A. S.] Univ Glasgow, SUPA Sch Phys & Astron, Glasgow, Lanark, Scotland. [Bindi, M.; Bisanz, T.; Blumenschein, U.; Brandt, G.; De Maria, A.; Drechsler, E.; Graber, L.; Grosse-Knetter, J.; Janus, M.; Kareem, M. J.; Kawamura, G.; Lai, S.; Lemmer, B.; Magradze, E.; Mantoani, M.; Mchedlidze, G.; Llacer, M. Moreno; Musheghyan, H.; Quadt, A.; Rieger, J.; Rosien, N. -A.; Rzehorz, G. F.; Shabalina, E.; Smith, J. W.; Stolte, P.; Veatch, J.; Weingarten, J.; Zinonos, Z.] Georg August Univ, Phys Inst 2, Gottingen, Germany. [Albrand, S.; Berlendis, S.; Bethani, A.; Camincher, C.; Collot, J.; Crepe-Renaudin, S.; Delsart, P. A.; Gabaldon, C.; Genest, M. H.; Gradin, P. O. J.; Hostachy, J-Y.; Ledroit-Guillon, F.; Lleres, A.; Lucotte, A.; Malek, F.; Petit, E.; Stark, J.; Trocme, B.; Wu, M.] Univ Grenoble Alpes, CNRS IN2P3, Lab Phys Subatom & Cosmol, Grenoble, France. [Chan, S. K.; Clark, B. L.; Di Petrillo, F.; Franklin, M.; Giromini, P.; Huth, J.; Ippolito, V.; Lazovich, T.; Mateos, D. Lopez; Morii, M.; Rogan, C. S.; Roloff, J.; Skottowe, H. P.; Sun, S.; Tolley, E.; Tong, B.; Tuna, A. N.; Zambito, S.] Harvard Univ, Lab Particle Phys & Cosmol, Cambridge, MA 02138 USA. [Andrei, V.; Antel, C.; Baas, A. E.; Brandt, O.; Djuvsland, J. I.; Dunford, M.; Geisler, M. P.; Hanke, P.; Jongmanns, J.; Kluge, E. -E.; Lang, V. S.; Meier, K.; Zu Theenhausen, H. Meyer; Villar, D. I. Narrias; Sahinsoy, M.; Scharf, V.; Schultz-Coulon, H. -C.; Stamen, R.; Starovoitov, P.; Suchek, S.; Wessels, M.] Ruprecht Karls Univ Heidelberg, Kirchhoff Inst Phys, Heidelberg, Germany. [Anders, C. F.; de Lima, D. E. Ferreira; Giulini, M.; Kolb, M.; Lisovyi, M.; Schaetzel, S.; Schoening, A.; Sosa, D.] Ruprecht Karls Univ Heidelberg, Phys Inst, Heidelberg, Germany. [Kretz, M.; Kugel, A.] Heidelberg Univ, ZITI Inst Tech Informat, Mannheim, Germany. [Nagasaka, Y.] Hiroshima Inst Technol, Fac Appl Informat Sci, Hiroshima, Japan. [Bortolotto, V.; Chan, Y. L.; Castillo, L. R. Flores; Lu, H.; Salvucci, A.; Tsui, K. M.] Chinese Univ Hong Kong, Dept Phys, Shatin, Hong Kong, Peoples R China. [Bortolotto, V.; Prokofiev, K.; Salvucci, A.] Hong Kong Univ Sci & Technol, Dept Phys & Inst Adv Study, Clear Water Bay, Kowloon, Hong Kong, Peoples R China. [Hsu, P. J.] Natl Tsing Hua Univ, Dept Phys, Taipei, Taiwan. [Calfayan, P.; Choi, K.; Evans, H.; Gagnon, P.; Johnson, C. A.; Kopeliansky, R.; Lammers, S.; Martinez, N. Lorenzo; Luehring, F.; Ogren, H.; Palacino, G.; Penwell, J.; Weinert, B.; Zieminska, D.] Indiana Univ, Dept Phys, Bloomington, IN USA. [Guenther, J.; Jansky, R.; Kneringer, E.; Lukas, W.] Leopold Franzens Univ, Inst Astro & Teilchenphys, Innsbruck, Austria. [Argyropoulos, S.; Benitez, J.; Mallik, U.; Zaidan, R.] Univ Iowa, Iowa City, IA USA. [Chen, C.; Cochran, J.; De Lorenzi, F.; Jiang, H.; Krumnack, N.; Pluth, D.; Prell, S.; Werner, M. D.; Yu, J.] Iowa State Univ, Dept Phys & Astron, Ames, IA USA. [Ahmadov, F.; Aleksandrov, I. N.; Bednyakov, V. A.; Boyko, I. R.; Budagov, I. A.; Chelkov, G. A.; Cheplakov, A.; Chizhov, M. V.; Dedovich, D. V.; Demichev, M.; Ekelof, T.; Gongadze, A.; Gostkin, M. I.; Huseynov, N.; Javadov, N.; Karpov, S. N.; Karpova, Z. M.; Khramov, E.; Kruchonak, U.; Kukhtin, V.; Ladygin, E.; Lyubushkin, V.; Minashvili, I. A.; Mineev, M.; Peshekhonov, V. D.; Plotnikova, E.; Potrap, I. N.; Pozdnyakov, V.; Rusakovich, N. A.; Sadykov, R.; Sapronov, A.; Shiyakova, M.; Soloshenko, A.; Turchikhin, S.; Vinogradov, V. B.; Yeletskikh, I.; Zhemchugov, A.; Zimine, N. I.] JINR Dubna, Joint Inst Nucl Res, Dubna, Russia. [Aoki, M.; Arai, Y.; Hanagaki, K.; Honda, T.; Ikegami, Y.; Ikeno, M.; Iwasaki, H.; Kanzaki, J.; Kondo, T.; Kono, T.; Makida, Y.; Mizukami, A.; Nagai, R.; Nagano, K.; Nakamura, K.; Nozaki, M.; Odaka, S.; Okuyama, T.; Sasaki, O.; Suzuki, S.; Takubo, Y.; Tanaka, S.; Terada, S.; Tokushuku, K.; Tsuno, S.; Unno, Y.; Usui, J.; Yamamoto, A.; Yasu, Y.] KEK, High Energy Accelerator Res Org, Tsukuba, Ibaraki, Japan. [Chen, Y.; Hasegawa, M.; Kido, S.; Kurashige, H.; Maeda, J.; Ochi, A.; Shimizu, S.; Tanioka, R.; Yamazaki, Y.; Yuan, L.] Kobe Univ, Grad Sch Sci, Kobe, Hyogo, Japan. [Kunigo, T.; Monden, R.; Sumida, T.; Tashiro, T.] Kyoto Univ, Fac Sci, Kyoto, Japan. [Takashima, R.] Kyoto Univ, Kyoto, Japan. [Kawagoe, K.; Oda, S.; Otono, H.; Shirabe, S.; Tojo, J.] Kyushu Univ, Dept Phys, Fukuoka, Japan. [Verzini, M. J. Alconada; Alonso, F.; Arduh, F. A.; Dova, M. T.; Hoya, J.; Monticelli, F.; Wahlberg, H.] Univ Nacl La Plata, Inst Fis La Plata, La Plata, Buenos Aires, Argentina. [Verzini, M. J. Alconada; Alonso, F.; Arduh, F. A.; Dova, M. T.; Hoya, J.; Monticelli, F.; Wahlberg, H.] Consejo Nacl Invest Cient & Tecn, La Plata, Buenos Aires, Argentina. [Barton, A. E.; Beattie, M. D.; Bertram, I. A.; Borissov, G.; Bouhova-Thacker, E. V.; Dearnaley, W. J.; Fox, H.; Grimm, K.; Henderson, R. C. W.; Hughes, G.; Jones, R. W. L.; Kartvelishvili, V.; Long, R. E.; Love, P. A.; Muenstermann, D.; Parker, A. J.; Skinner, M. B.; Smizanska, M.; Walder, J.; Wharton, A. M.] Univ Lancaster, Dept Phys, Lancaster, England. [Aliev, M.; Bachas, K.; Chiodini, G.; Gorini, E.; Longo, L.; Primavera, M.; Reale, M.; Spagnolo, S.; Ventura, A.] Ist Nazl Fis Nucl, Sez Lecce, Lecce, Italy. [Aliev, M.; Aloisio, A.; Bachas, K.; Gorini, E.; Longo, L.; Reale, M.; Spagnolo, S.; Ventura, A.] Univ Salento, Dipartimento Matemat & Fis, Lecce, Italy. [Anders, J. K.; Burdin, S.; D'Onofrio, M.; Dervan, P.; Gwilliam, C. B.; Hayward, H. S.; Jones, T. J.; King, B. T.; Klein, M.; Klein, U.; Kretzschmar, J.; Laycock, P.; Lehan, A.; Maxfield, S. J.; Mehta, A.; Meng, L.; Readioff, N. P.; Vossebeld, J. H.] Univ Liverpool, Oliver Lodge Lab, Liverpool, Merseyside, England. [Cindro, V.; Filipcic, A.; Gorisek, A.; Kanjir, L.; Kersevan, B. P.; Kramberger, G.; Macek, B.; Mandic, I.; Mikuz, M.; Muskinja, M.; Sfiligoj, T.; Sokhrannyi, G.] Univ Ljubljana, Jozef Stefan Inst, Dept Expt Particle Phys, Ljubljana, Slovenia. [Cindro, V.; Filipcic, A.; Gorisek, A.; Kanjir, L.; Kersevan, B. P.; Kramberger, G.; Macek, B.; Mandic, I.; Mikuz, M.; Muskinja, M.; Sfiligoj, T.; Sokhrannyi, G.] Univ Ljubljana, Dept Phys, Ljubljana, Slovenia. [Armitage, L. J.; Bevan, A. J.; Bona, M.; D'onofrio, A.; Hays, M.; Landon, M. P. J.; Lewis, D.; Lloyd, S. L.; Morris, J. D.; Nooney, T.; Piccaro, E.; Rizvi, E.; Sandbach, R. L.] Queen Mary Univ London, Sch Phys & Astron, London, England. [Berry, T.; Boisvert, V.; Brooks, T.; Connelly, I. A.; Cowan, G.; Giannelli, M. Faucci; George, S.; Gibson, S. M.; Kempster, J. J.; Kilby, C. R.; Vazquez, J. G. Panduro; Pastore, Fr.; Savage, G.; Sowden, B. C.; Spano, F.; Teixeira-Dias, P.; Thomas-Wilsker, J.] Royal Holloway Univ London, Dept Phys, Surrey, England. [Bell, A. S.; Butterworth, J. M.; Campanelli, M.; Christodoulou, V.; Cooper, B. D.; Davison, P.; Falla, R. J.; Freeborn, D.; Gregersen, K.; Grout, Z. J.; Ortiz, N. G. Gutierrez; Gutschow, C.; Hesketh, G. G.; Jiggins, S.; Konstantinidis, N.; Korn, A.; Kucuk, H.; Leney, K. J. C.; Martyniuk, A. C.; McClymont, L. I.; Mcfayden, J. A.; Nurse, E.; Richter, S.; Scanlon, T.; Sherwood, P.; Simmons, B.; Wardrope, D. R.; Waugh, B. M.] UCL, Dept Phys & Astron, London, England. [Greenwood, Z. D.; Grossi, G. C.; Jana, D. K.; Sawyer, L.; Wobisch, M.] Louisiana Tech Univ, Ruston, LA 71270 USA. [Beau, T.; Bomben, M.; Calderini, G.; Crescioli, F.; De Cecco, S.; Demilly, A.; Derue, F.; Francavilla, P.; Krasny, M. W.; Lacour, D.; Laforge, B.; Laplace, S.; Le Dortz, O.; Lefebvre, G.; Solis, A. Lopez; Luzi, P. M.; Malaescu, B.; Marchiori, G.; Nikolic-Audit, I.; Ocariz, J.; Pandini, C. E.; Pires, S.; Ridel, M.; Roos, L.; Trincaz-Duvoid, S.; Varouchas, D.; Yap, Y. C.] UPMC, Lab Phys Nucl & Hautes Energies, Paris, France. [Beau, T.; Bomben, M.; Calderini, G.; Crescioli, F.; De Cecco, S.; Demilly, A.; Derue, F.; Francavilla, P.; Krasny, M. W.; Lacour, D.; Laforge, B.; Laplace, S.; Le Dortz, O.; Lefebvre, G.; Solis, A. Lopez; Luzi, P. M.; Malaescu, B.; Marchiori, G.; Nikolic-Audit, I.; Ocariz, J.; Pandini, C. E.; Pires, S.; Ridel, M.; Roos, L.; Trincaz-Duvoid, S.; Varouchas, D.; Yap, Y. C.] Univ Paris Diderot, Paris, France. [Beau, T.; Bomben, M.; Calderini, G.; Crescioli, F.; De Cecco, S.; Demilly, A.; Derue, F.; Francavilla, P.; Krasny, M. W.; Lacour, D.; Laforge, B.; Laplace, S.; Le Dortz, O.; Lefebvre, G.; Solis, A. Lopez; Luzi, P. M.; Malaescu, B.; Marchiori, G.; Nikolic-Audit, I.; Ocariz, J.; Pandini, C. E.; Pires, S.; Ridel, M.; Roos, L.; Trincaz-Duvoid, S.; Varouchas, D.; Yap, Y. C.] CNRS IN2P3, Paris, France. [Akesson, T. P. A.; Aloisio, A.; Alonso, A.; Bocchetta, S. S.; Bryngemark, L.; Doglioni, C.; Hedberg, V.; Jarlskog, G.; Lytken, E.; Mjornmark, J. U.; Smirnova, O.; Viazlo, O.] Lund Univ, Fys Inst, Lund, Sweden. [Barreiro, F.; Lopez, S. Calvente; Cueto, A.; Del Peso, J.; Glasman, C.; Terron, J.] Univ Autonoma Madrid, Dept Fis Teor C 15, Madrid, Spain. [Becker, M.; Bertella, C.; Cuth, J.; Dudder, A. Chr.; Endner, O. C.; Ertel, E.; Fiedler, F.; Torregrosa, E. Fullana; Geisen, M.; Jakobi, K. B.; Kaluza, A.; Kleinknecht, K.; Masetti, L.; Mattmann, J.; Meyer, C.; Reiss, A.; Schaeffer, J.; Schmitt, C.; Schott, M.; Schuh, N.; Schulte, A.; Simioni, E.; Simon, M.; Yildirim, E.; Zimmermann, C.; Zinser, M.] Johannes Gutenberg Univ Mainz, Inst Phys, Mainz, Germany. [Barnes, S. L.; Bielski, R.; Cox, B. E.; Da Via, C.; Dann, N. S.; Forcolin, G. T.; Forti, A.; Ponce, J. M. Iturbe; Li, X.; Loebinger, F. K.; Marsden, S. P.; Masik, J.; Menary, S. B.; Sanchez, F. J. Munoz; Neep, T. J.; Oh, A.; Ospanov, R.; Pater, J. R.; Peters, R. F. Y.; Pilkington, A. D.; Pin, A. W. J.; Price, D.; Qin, Y.; Raine, J. A.; Roberts, R. T.; Schweiger, H.; Shaw, S. M.; Tomlinson, L.; Watts, S.; Wilk, F.; Woudstra, M. J.; Wyatt, T. R.] Univ Manchester, Sch Phys & Astron, Manchester, Lancs, England. [Aad, G.; Alstaty, M.; Barbero, M.; Calandri, A.; Calvet, T. P.; Coadou, Y.; Diaconu, C.; Djama, F.; Ellajosyula, V.; Feligioni, L.; Hadef, A.; Hallewell, G. D.; Hubaut, F.; Kahn, S. J.; Knoops, E. B. F. G.; Le Guirriec, E.; Liu, K.; Madaffari, D.; Monnier, E.; Muanza, S.; Nagy, E.; Pralavorio, P.; Rodina, Y.; Rozanov, A.; Talby, M.; Theveneaux-Pelzer, T.; Torres, R. E. Ticse; Tisserant, S.; Toth, J.; Touchard, F.; Vacavant, L.; Wang, C.; Wolff, R.] Aix Marseille Univ, CPPM, Marseille, France. [Aad, G.; Alstaty, M.; Barbero, M.; Calandri, A.; Calvet, T. P.; Coadou, Y.; Diaconu, C.; Djama, F.; Ellajosyula, V.; Feligioni, L.; Hadef, A.; Hallewell, G. D.; Hubaut, F.; Kahn, S. J.; Knoops, E. B. F. G.; Le Guirriec, E.; Liu, K.; Madaffari, D.; Monnier, E.; Muanza, S.; Nagy, E.; Pralavorio, P.; Rodina, Y.; Rozanov, A.; Talby, M.; Theveneaux-Pelzer, T.; Torres, R. E. Ticse; Tisserant, S.; Toth, J.; Touchard, F.; Vacavant, L.; Wang, C.; Wolff, R.] CNRS IN2P3, Marseille, France. [Bellomo, M.; Bernard, N. R.; Brau, B.; Dallapiccola, C.; Moyse, E. J. W.; Pais, P.; Pettersson, N. E.; Picazio, A.; Willocq, S.] Univ Massachusetts, Dept Phys, Amherst, MA 01003 USA. [Chuinard, A. J.; Corriveau, F.; Keyes, R. A.; Lefebvre, B.; Mantifel, R.; Prince, S.; Robertson, S. H.; Robichaud-Veronneau, A.; Stockton, M. C.; Stoebe, M.; Vachon, B.; Schroeder, T. Vazquez; Wang, K.; Warburton, A.] McGill Univ, Dept Phys, Montreal, PQ, Canada. [Barberio, E. L.; Brennan, A. J.; Dawe, E.; Goldfarb, S.; Kubota, T.; Le, B.; McDonald, E. F.; Milesi, M.; Nuti, F.; Rados, P.; Scutti, F.; Spiller, L. A.; Taylor, G. N.; Taylor, P. T. E.; Ungaro, F. C.; Urquijo, P.; Volpi, M.; Zanzi, D.] Univ Melbourne, Sch Phys, Melbourne, Vic, Australia. [Amidei, D.; Chelstowska, M. A.; Cheng, H. C.; Dai, T.; Diehl, E. B.; Edgar, R. C.; Feng, H.; Ferretti, C.; Fleischmann, P.; Guan, L.; Guo, W.; Levin, D.; Liu, H.; Lu, N.; Marley, D. E.; Mc Kee, S. P.; McCarn, A.; Meng, X. T.; Neal, H. A.; Qian, J.; Schwarz, T. A.; Searcy, J.; Sekhon, K.; Siral, I.; Wu, Y.; Xi, Z.; Yu, J. M.; Zhang, D.; Zhou, B.; Zhu, J.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Arabidze, G.; Brock, R.; Chegwidden, A.; De la Torre, H.; Fisher, W. C.; Halladjian, G.; Hauser, R.; Hayden, D.; Huston, J.; Martin, B.; Mondragon, M. C.; Pope, B. G.; Schoenrock, B. D.; Schwienhorst, R.; Willis, C.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Alimonti, G.; Andreazza, A.; Camplani, A.; Carminati, L.; Cavalli, D.; Citterio, M.; Costa, G.; Fanti, M.; Giugni, D.; Lari, T.; Lazzaroni, M.; Mandelli, L.; Manzoni, S.; Mazza, S. M.; Meroni, C.; Monzani, S.; Perini, L.; Ragusa, F.; Ratti, M. G.; Resconi, S.; Shojaii, S.; Stabile, A.; Tartarelli, G. F.; Troncon, C.; Turra, R.; Perez, M. Villaplana] Ist Nazl Fis Nucl, Sez Milano, Milan, Italy. [Alimonti, G.; Andreazza, A.; Camplani, A.; Carminati, L.; Cavalli, D.; Citterio, M.; Costa, G.; Fanti, M.; Giugni, D.; Lari, T.; Lazzaroni, M.; Mandelli, L.; Manzoni, S.; Mazza, S. M.; Meroni, C.; Monzani, S.; Perini, L.; Ragusa, F.; Ratti, M. G.; Resconi, S.; Shojaii, S.; Stabile, A.; Tartarelli, G. F.; Troncon, C.; Turra, R.; Perez, M. Villaplana] Univ Milan, Dipartimento Fis, Milan, Italy. [Harkusha, S.; Kulchitsky, Y.; Kurochkin, Y. A.; Tsiareshka, P. V.] Natl Acad Sci Belarus, BI Stepanov Inst Phys, Minsk, Byelarus. [Hrynevich, A.] Byelorussian State Univ, Res Inst Nucl Problems, Minsk, Byelarus. [Arguin, J-F.; Azuelos, G.; Billoud, T. R. V.; Dallaire, F.; Ducu, O. A.; Gagnon, L. G.; Gauthier, L.; Leroy, C.; Mochizuki, K.; Manh, T. Nguyen; Rezvani, R.; Saadi, D. Shoaleh] Univ Montreal, Grp Particle Phys, Montreal, PQ, Canada. [Akimov, A. V.; Gavrilenko, I. L.; Komar, A. A.; Mashinistov, R.; Nechaeva, P. Yu.; Shmeleva, A.; Snesarev, A. A.; Sulin, V. V.; Tikhomirov, V. O.; Zhukov, K.] Russian Acad Sci, PN Lebedev Phys Inst, Moscow, Russia. [Artamonov, A.; Gorbounov, P. A.; Khovanskiy, V.; Shatalov, P. B.; Tsukerman, I. I.] Inst Theoret & Expt Phys ITEP, Moscow, Russia. [Antonov, A.; Belotskiy, K.; Belyaev, N. L.; Bulekov, O.; Kantserov, V. A.; Krasnopevtsev, D.; Romaniouk, A.; Shulga, E.; Smirnov, S. Yu.; Smirnov, Y.; Soldatov, E. Yu.; Timoshenko, S.; Vorobev, K.] Natl Res Nucl Univ MEPhI, Moscow, Russia. [Boldyrev, A. S.; Gladilin, L. K.; Kramarenko, V. A.; Maevskiy, A.; Sivoklokov, S. Yu.; Smirnova, L. N.] Moscow MV Lomonosov State Univ, DV Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Adomeit, S.; Bender, M.; Biebel, O.; Bock, C.; Bogavac, D.; Chow, B. K. B.; Duckeck, G.; Flierl, B. M.; Hartmann, N. M.; Heinrich, J. J.; Hertenberger, R.; Hoenig, F.; Legger, F.; Lorenz, J.; Losel, P. J.; Maier, T.; Mann, A.; Mehlhase, S.; Meineck, C.; Mitrevski, J.; Mueller, R. S. P.; Rauscher, F.; Ruschke, A.; Schachtner, B. M.; Schaile, D.; Unverdorben, C.; Valderanis, C.; Walker, R.] Ludwig Maximilians Univ Munchen, Fak Phys, Munich, Germany. [Barillari, T.; Bethke, S.; Cortiana, G.; Ecker, K. M.; Flowerdew, M. J.; Giuliani, C.; Kiryunin, A. E.; Kluth, S.; Knue, A.; Kohler, N. M.; Kortner, O.; Kortner, S.; Kroha, H.; La Rosa, A.; Macchiolo, A.; Maier, A. A.; McCarthy, T. G.; Menke, S.; Mueller, F.; Nisius, R.; Nowak, S.; Oberlack, H.; Richter, R.; Rieck, P.; Salihagic, D.; Savic, N.; Schacht, P.; Schmidt-Sommerfeld, K. R.; Spettel, F.; Stonjek, S.; von der Schmitt, H.; Wildauer, A.] Max Planck Inst Phys & Astrophys, Werner Heisenberg Inst, Munich, Germany. [Fusayasu, T.; Shimojima, M.] Nagasaki Inst Appl Sci, Nagasaki, Japan. [Horii, Y.; Kawade, K.; Nakahama, Y.; Onogi, K.; Tomoto, M.; Wakabayashi, J.; Yamauchi, K.] Nagoya Univ, Grad Sch Sci, Nagoya, Aichi, Japan. [Horii, Y.; Kawade, K.; Nakahama, Y.; Onogi, K.; Tomoto, M.; Wakabayashi, J.; Yamauchi, K.] Nagoya Univ, Kobayashi Maskawa Inst, Nagoya, Aichi, Japan. [Aloisio, A.; Alviggi, M. G.; Canale, V.; Carlino, G.; Cirotto, F.; Conventi, F.; de Asmundis, R.; Della Pietra, M.; Di Donato, C.; Doria, A.; Izzo, V.; Merola, L.; Perrella, S.; Rossi, E.; Pineda, A. Sanchez; Sekhniaidze, G.] Ist Nazl Fis Nucl, Sez Napoli, Naples, Italy. [Aloisio, A.; Alonso, A.; Alviggi, M. G.; Canale, V.; Cirotto, F.; Di Donato, C.; Merola, L.; Perrella, S.; Rossi, E.; Pineda, A. Sanchez] Univ Napoli, Dipartimento Fis, Naples, Italy. [Aloisio, A.; Gorelov, I.; Hoeferkamp, M. R.; Mc Fadden, N. C.; Seidel, S. C.; Taylor, A. C.; Toms, K.] Univ New Mexico, Dept Phys & Astron, Albuquerque, NM 87131 USA. [Caron, S.; Colasurdo, L.; Croft, V.; De Groot, N.; Filthaut, F.; Galea, C.; Konig, A. C.; Nektarijevic, S.; Schouwenberg, J. F. P.; Strubig, A.] Radboud Univ Nijmegen Nikhef, Inst Math Astrophys & Particle Phys, Nijmegen, Netherlands. [Angelozzi, I.; Bedognetti, M.; Beemster, L. J.; Bentvelsen, S.; Berge, D.; Bobbink, G. J.; Bos, K.; Brenner, L.; Bruni, L. S.; Butti, P.; Castelijn, R.; Castelli, A.; Colijn, A. P.; de Jong, P.; Deigaard, I.; Duda, D.; Ferrari, P.; Hartjes, F.; Hessey, N. P.; Igonkina, O.; Kluit, P.; Koffeman, E.; Mahlstedt, J.; Meyer, J.; Oussoren, K. P.; Sabato, G.; Salek, D.; Slawinska, M.; Valencic, N.; Van Den Wollenberg, W.; Van der Deijl, P. C.; van der Graaf, H.; van Vulpen, I.; van Woerden, M. C.; Vankov, P.; Verkerke, W.; Vermeulen, J. C.; Vreeswijk, M.; Weits, H.; Williams, S.; Wolf, T. M. H.] Nikhef Natl Inst Subatom Phys, Amsterdam, Netherlands. [Angelozzi, I.; Bedognetti, M.; Beemster, L. J.; Bentvelsen, S.; Berge, D.; Bobbink, G. J.; Bos, K.; Brenner, L.; Bruni, L. S.; Butti, P.; Castelijn, R.; Castelli, A.; Colijn, A. P.; de Jong, P.; Deigaard, I.; Duda, D.; Ferrari, P.; Hartjes, F.; Hessey, N. P.; Igonkina, O.; Kluit, P.; Koffeman, E.; Mahlstedt, J.; Meyer, J.; Oussoren, K. P.; Sabato, G.; Salek, D.; Slawinska, M.; Valencic, N.; Van Den Wollenberg, W.; Van der Deijl, P. C.; van der Graaf, H.; van Vulpen, I.; van Woerden, M. C.; Vankov, P.; Verkerke, W.; Vermeulen, J. C.; Vreeswijk, M.; Weits, H.; Williams, S.; Wolf, T. M. H.] Univ Amsterdam, Amsterdam, Netherlands. [Adelman, J.; Brost, E.; Burghgrave, B.; Chakraborty, D.; Klimek, P.; Saha, P.] Univ Illinois, Dept Phys, De Kalb, IL USA. [Anisenkov, A. V.; Baldin, E. M.; Bobrovnikov, V. S.; Bogdanchikov, A. G.; Buzykaev, A. R.; Kazanin, V. F.; Kharlamov, A. G.; Kharlamova, T.; Korol, A. A.; Maslennikov, A. L.; Maximov, D. A.; Peleganchuk, S. V.; Rezanova, O. L.; Soukharev, A. M.; Talyshev, A. A.; Tikhonov, Yu. A.] SB RAS, Budker Inst Nucl Phys, Novosibirsk, Russia. [Becot, C.; Bernius, C.; Cranmer, K.; Haas, A.; Heinrich, L.; Kaplan, B.; Karthik, K.; Konoplich, R.; Mincer, A. I.; Nemethy, P.; Neves, R. M.] NYU, Dept Phys, 4 Washington Pl, New York, NY 10003 USA. [Beacham, J. B.; Boveia, A.; Che, S.; Gan, K. K.; Gui, B.; Kagan, H.; Kass, R. D.; Looper, K. A.; Shrestha, S.; Tannenwald, B. B.] Ohio State Univ, Columbus, OH 43210 USA. [Nakano, I.] Okayama Univ, Fac Sci, Okayama, Japan. [Abbott, B.; Alhroob, M.; Aloisio, A.; Bertsche, D.; De Benedetti, A.; Gutierrez, P.; Hasib, A.; Norberg, S.; Pearson, B.; Rifki, O.; Severini, H.; Shope, D. R.; Skubic, P.; Strauss, M.; Wang, Q.] Univ Oklahoma, Homer L Dodge Dept Phys & Astron, Norman, OK 73019 USA. [Cantero, J.; Haley, J.; Jamin, D. O.; Khanov, A.; Rizatdinova, F.; Sidorov, D.] Oklahoma State Univ, Dept Phys, Stillwater, OK 74078 USA. [Chytka, L.; Hamal, P.; Hrabovsky, M.; Kvita, J.; Nozka, L.] Palacky Univ, RCPTM, Olomouc, Czech Republic. [Abreu, R.; Allen, B. W.; Brau, J. E.; Dattagupta, A.; Hopkins, W. H.; Majewski, S.; Potter, C. T.; Radloff, P.; Sinev, N. B.; Snyder, I. M.; Strom, D. M.; Torrence, E.; Wanotayaroj, C.; Whalen, K.; Winklmeier, F.] Univ Oregon, Ctr High Energy Phys, Eugene, OR 97403 USA. [Abeloos, B.; Ayoub, M. K.; Bassalat, A.; Bourdarios, C.; De Regie, J. B. De Vivie; Delgove, D.; Duflot, L.; Escalier, M.; Fayard, L.; Fournier, D.; Goudet, C. R.; Grivaz, J. -F.; Hariri, F.; Henrot-Versille, S.; Hrivnac, J.; Iconomidou-Fayard, L.; Kado, M.; Lounis, A.; Maiani, C.; Makovec, N.; Morange, N.; Nellist, C.; Petroff, P.; Poggioli, L.; Puzo, P.; Rousseau, D.; Rybkin, G.; Schaffer, A. C.; Serin, L.; Simion, S.; Tanaka, R.; Zerwas, D.; Zhang, Z.] Univ Paris Saclay, Univ Paris Sud, CNRS IN2P3, LAL, Orsay, France. [Ishijima, N.; Nomachi, M.; Sugaya, Y.; Teoh, J. J.; Yamaguchi, Y.] Osaka Univ, Grad Sch Sci, Osaka, Japan. [Bugge, M. K.; Cameron, D.; Catmore, J. R.; Feigl, S.; Franconi, L.; Garonne, V.; Gjelsten, B. K.; Gramstad, E.; Morisbak, V.; Nilsen, J. K.; Ould-Saada, F.; Pajchel, K.; Pedersen, M.; Raddum, S.; Read, A. L.; Rohne, O.; Sandaker, H.; Serfon, C.; Stapnes, S.; Strandlie, A.] Univ Oslo, Dept Phys, Oslo, Norway. [Artoni, G.; Backes, M.; Barr, A. J.; Becker, K.; Beresford, L.; Bortoletto, D.; Burr, J. T. P.; Cooper-Sarkar, A. M.; Ortuzar, M. Crispin; Fawcett, W. J.; Frost, J. A.; Gallas, E. J.; Giuli, F.; Gupta, S.; Gwenlan, C.; Hays, C. P.; Henderson, J.; Huffman, T. B.; Issever, C.; Kalderon, C. W.; Nagai, K.; Nickerson, R. B.; Norjoharuddeen, N.; Petrov, M.; Pickering, M. A.; Radescu, V.; Tseng, J. C-L.; Viehhauser, G. H. A.; Vigani, L.; Weidberg, A. R.; Zhong, J.] Univ Oxford, Dept Phys, Oxford, England. [Dondero, P.; Farina, E. M.; Ferrari, R.; Fraternali, M.; Gaudio, G.; Introzzi, G.; Kourkoumeli-Charalampidi, A.; Lanza, A.; Livan, M.; Negri, A.; Polesello, G.; Rebuzzi, D. M.; Rimoldi, A.; Vercesi, V.] Ist Nazl Fis Nucl, Sez Pavia, Pavia, Italy. [Dondero, P.; Farina, E. M.; Fraternali, M.; Introzzi, G.; Kourkoumeli-Charalampidi, A.; Livan, M.; Negri, A.; Rebuzzi, D. M.; Rimoldi, A.] Univ Pavia, Dipartimento Fis, Pavia, Italy. [Balunas, W. K.; Brendlinger, K.; Di Clemente, W. K.; Fletcher, R. R. M.; Haney, B.; Heim, S.; Hines, E.; Jackson, B.; Kroll, J.; Lipeles, E.; Miguens, J. Machado; Meyer, C.; Mistry, K. P.; Reichert, J.; Resseguie, E. D.; Schaefer, L.; Thomson, E.; Vanguri, R.; Williams, H. H.; Yoshihara, K.] Univ Penn, Dept Phys, Philadelphia, PA 19104 USA. [Basalaev, A.; Ezhilov, A.; Fedin, O. L.; Gratchev, V.; Levchenko, M.; Maleev, V. P.; Naryshkin, I.; Ryabov, Y. F.; Schegelsky, V. A.; Solovyev, V.] BP Konstantinov Petersburg Nucl Phys Inst, Kurchatov Inst, Natl Res Ctr, St Petersburg, Russia. [Annovi, A.; Bertolucci, F.; Biesuz, N. V.; Cavasinni, V.; Chiarelli, G.; Del Prete, T.; Dell'Orso, M.; Donati, S.; Giannetti, P.; Leone, S.; Roda, C.; Scuri, F.; Sotiropoulou, C. L.; Spalla, M.; Volpi, G.] Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. [Annovi, A.; Bertolucci, F.; Biesuz, N. V.; Cavasinni, V.; Chiarelli, G.; Del Prete, T.; Dell'Orso, M.; Donati, S.; Giannetti, P.; Leone, S.; Roda, C.; Scuri, F.; Sotiropoulou, C. L.; Spalla, M.; Volpi, G.] Univ Pisa, Dipartimento Fis E Fermi, Pisa, Italy. [Bianchi, R. M.; Boudreau, J.; Carlson, B. T.; Escobar, C.; Farina, C.; Hong, T. M.; Mueller, J.; Sapp, K.; Su, J.] Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA. [Aguilar-Saavedra, J. A.; Dos Santos, S. P. Amor; Amorim, A.; Araque, J. P.; Carvalho, J.; Castro, N. F.; Muino, P. Conde; De Sousa, M. J. Da Cunha Sargedas; Fiolhais, M. C. N.; Galhardo, B.; Gomes, A.; Goncalo, R.; Jorge, P. M.; Maio, A.; Maneira, J.; Seabra, L. F. Oleiro; Onofre, A.; Pedro, R.; Santos, H.; Saraiva, J. G.; Silva, J.; Delgado, A. Tavares; Veloso, F.; Wolters, H.] LIP, Lab Instrumentacao & Fis Expt Particulas, Lisbon, Portugal. [Amorim, A.; Muino, P. Conde; De Sousa, M. J. Da Cunha Sargedas; Gomes, A.; Jorge, P. M.; Miguens, J. Machado; Maio, A.; Maneira, J.; Pedro, R.; Delgado, A. Tavares] Univ Lisbon, Fac Ciencias, Lisbon, Portugal. [Dos Santos, S. P. Amor; Carvalho, J.; Fiolhais, M. C. N.; Galhardo, B.; Veloso, F.; Wolters, H.] Univ Coimbra, Dept Phys, Coimbra, Portugal. [Gomes, A.; Maio, A.; Saraiva, J. G.; Silva, J.] Univ Lisbon, Ctr Fis Nucl, Lisbon, Portugal. [Onofre, A.] Univ Minho, Dept Fis, Braga, Portugal. [Aguilar-Saavedra, J. A.] Univ Granada, Dept Fis Teor & Cosmos, Granada, Spain. [Aguilar-Saavedra, J. A.] Univ Granada, CAFPE, Granada, Spain. Univ Nova Lisboa, Dept Fis, Caparica, Portugal. Univ Nova Lisboa, CEFITEC, Fac Ciencias & Tecnol, Caparica, Portugal. [Chudoba, J.; Havranek, M.; Hejbal, J.; Hladik, O.; Jakoubek, T.; Kepka, O.; Kupco, A.; Kus, V.; Lokajicek, M.; Lysak, R.; Marcisovsky, M.; Mikestikova, M.; Nemecek, S.; Penc, O.; Sicho, P.; Staroba, P.; Svatos, M.; Tasevsky, M.; Vrba, V.] Acad Sci Czech Republic, Inst Phys, Prague, Czech Republic. [Ali, B.; Aloisio, A.; Augsten, K.; Caforio, D.; Gallus, P.; Hubacek, Z.; Myska, M.; Pospisil, S.; Seifert, F.; Simak, V.; Slavicek, T.; Smolek, K.; Solar, M.; Sopczak, A.; Sopko, V.; Suk, M.; Vacek, V.; Vlasak, M.; Vokac, P.; Zeman, M.] Czech Tech Univ, Prague, Czech Republic. [Berta, P.; Carli, I.; Davidek, T.; Dolejsi, J.; Dolezal, Z.; Kodys, P.; Kosek, T.; Leitner, R.; Mlynarikova, M.; Reznicek, P.; Scheirich, D.; Slovak, R.; Spousta, M.; Sykora, T.; Tas, P.; Todorova-Nova, S.; Valkar, S.; Vorobel, V.] Charles Univ Prague, Fac Math & Phys, Prague, Czech Republic. [Borisov, A.; Cheremushkina, E.; Denisov, S. P.; Fakhrutdinov, R. M.; Fenyuk, A. B.; Golubkov, D.; Kamenshchikov, A.; Karyukhin, A. N.; Kozhin, A. S.; Minaenko, A. A.; Myagkov, A. G.; Nikolaenko, V.; Ryzhov, A.; Solodkov, A. A.; Solovyanov, O. V.; Starchenko, E. A.; Zaitsev, A. M.; Zenin, O.] NRC KI, State Res Ctr Inst High Energy Phys, Protvino, Russia. [Adye, T.; Baines, J. T.; Barnett, B. M.; Burke, S.; Dewhurst, A.; Dopke, J.; Emeliyanov, D.; Gallop, B. J.; Gee, C. N. P.; Haywood, S. J.; Kirk, J.; Martin-Haugh, S.; McMahon, S. J.; Middleton, R. P.; Murray, W. J.; Phillips, P. W.; Sankey, D. P. C.; Sawyer, C.; Wickens, F. J.; Wielers, M.; Worm, S. D.] Rutherford Appleton Lab, Particle Phys Dept, Didcot, Oxon, England. [Anulli, F.; Bagiacchi, P.; Bagnaia, P.; Bauce, M.; Bini, C.; Corradi, M.; De Pedis, D.; De Salvo, A.; Falciano, S.; Gentile, S.; Giagu, S.; Gustavino, G.; Kuna, M.; Lacava, F.; Luci, C.; Luminari, L.; Messina, A.; Nisati, A.; Pasqualucci, E.; Petrolo, E.; Pontecorvo, L.; Rescigno, M.; Rosati, S.; Tehrani, F. Safai; Vanadia, M.; Vari, R.; Veneziano, S.; Verducci, M.] Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. [Bagiacchi, P.; Bagnaia, P.; Bauce, M.; Bini, C.; Corradi, M.; Gentile, S.; Giagu, S.; Gustavino, G.; Kuna, M.; Lacava, F.; Luci, C.; Messina, A.; Vanadia, M.; Verducci, M.] Sapienza Univ Roma, Dipartimento Fis, Rome, Italy. [Aielli, G.; Camarri, P.; Cardarelli, R.; Cerrito, L.; Di Ciaccio, A.; Liberti, B.; Salamon, A.; Santonico, R.] Ist Nazl Fis Nucl, Sez Roma Tor Vergata, Rome, Italy. [Aielli, G.; Camarri, P.; Cerrito, L.; Di Ciaccio, A.; Salamon, A.; Santonico, R.] Univ Roma Tor Vergata, Dipartimento Fis, Rome, Italy. [Baroncelli, A.; Biglietti, M.; Ceradini, F.; Di Micco, B.; Farilla, A.; Graziani, E.; Iodice, M.; Orestano, D.; Petrucci, F.; Puddu, D.; Salamanna, G.; Sessa, M.; Stanescu, C.] Ist Nazl Fis Nucl, Sez Roma Tre, Rome, Italy. [Aloisio, A.; Ceradini, F.; Di Micco, B.; Orestano, D.; Petrucci, F.; Puddu, D.; Salamanna, G.; Sessa, M.] Univ Roma Tre, Dipartimento Matemat & Fis, Rome, Italy. [Benchekroun, D.; Chafaq, A.; Hoummada, A.] Univ Hassan 2, Reseau Univ Phys Hautes Energies, Fac Sci Ain Chock, Casablanca, Morocco. Ctr Natl Energie Sci Tech Nucl, Rabat, Morocco. [El Kacimi, M.; Goujdami, D.] Univ Cadi Ayyad, Fac Sci Semlalia, LPHEA Marrakech, Marrakech, Morocco. [Aaboud, M.; Derkaoui, J. E.; Ouchrif, M.] Univ Mohamed Premier, Fac Sci, Oujda, Morocco. [Aaboud, M.; Derkaoui, J. E.; Ouchrif, M.] Univ Mohamed Premier, LPTPM, Oujda, Morocco. [El Moursli, R. Cherkaoui; Ezzi, M.; Fassi, F.; Haddad, N.; Idrissi, Z.; Tayalati, Y.] Univ Mohammed 5, Fac Sci, Rabat, Morocco. [Bachacou, H.; Balli, F.; Bauer, F.; Besson, N.; Boonekamp, M.; Chevalier, L.; Hoffmann, M. Dano; Deliot, F.; Denysiuk, D.; Etienvre, A. I.; Formica, A.; Giraud, P. F.; Da Costa, J. Goncalves Pinto Firmino; Guyot, C.; Hanna, R.; Hassani, S.; Jeanneau, F.; Kivernyk, O.; Kozanecki, W.; Kukla, R.; Lancon, E.; Laporte, J. F.; Le Quilleuc, E. P.; Lesage, A. A. J.; Mansoulie, B.; Meyer, J-P.; Nicolaidou, R.; Ouraou, A.; Rodriguez, L. Pacheco; Perego, M. M.; Peyaud, A.; Saimpert, M.; Schoeffel, L.; Schune, Ph.; Schwemling, Ph.; Schwindling, J.] CEA Saclay Commissariat Energie Atom & Energie Al, DSM IRFU Inst Rech Lois Fondamentales Univers, Gif Sur Yvette, France. [AbouZeid, O. S.; Affolder, A. A.; Battaglia, M.; Debenedetti, C.; Gkougkousis, E. L.; Grillo, A. A.; Hance, M.; Law, A. T.; Litke, A. M.; Nielsen, J.; Reece, R.; Rose, P.; Sadrozinski, H. F-W.; Schier, S.; Schumm, B. A.; Seiden, A.] Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Santa Cruz, CA 95064 USA. [Alpigiani, C.; Blackburn, D.; Goussiou, A. G.; Hsu, S. -C.; Johnson, W. J.; Lubatti, H. J.; Meehan, S.; Rompotis, N.; Rosten, R.; Rothberg, J.; Russell, H. L.; De Bruin, P. H. Sales; Pastor, E. Torro; Watts, G.; Whallon, N. L.] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Anastopoulos, C.; Costanzo, D.; Donszelmann, T. Cuhadar; Dawson, I.; Fletcher, G. T.; Hamity, G. N.; Hodgkinson, M. C.; Hodgson, P.; Johansson, P.; Korolkova, E. V.; Kyriazopoulos, D.; Paredes, B. Lopez; Macdonald, C. M.; Miyagawa, P. S.; Moss, H. J.; Parker, K. A.; Tovey, D. R.; Vickey, T.; Boeriu, O. E. Vickey] Univ Sheffield, Dept Phys & Astron, Sheffield, S Yorkshire, England. [Hasegawa, Y.; Takeshita, T.] Shinshu Univ, Dept Phys, Nagano, Japan. [Atlay, N. B.; Buchholz, P.; Campoverde, A.; Czirr, H.; Fleck, I.; Ghasemi, S.; Ibragimov, I.; Li, Y.; Walkowiak, W.; Ziolkowski, M.] Univ Siegen, Fachbereich Phys, Siegen, Germany. [Buat, Q.; Horton, A. J.; Mori, D.; O'Neil, D. C.; Pachal, K.; Stelzer, B.; Temple, D.; Torres, H.; Van Nieuwkoop, J.; Vetterli, M. C.] Simon Fraser Univ, Dept Phys, Burnaby, BC, Canada. [Armbruster, A. J.; Barklow, T.; Bartoldus, R.; Bawa, H. S.; Black, J. E.; Gao, Y. S.; Garelli, N.; Grenier, P.; Ilic, N.; Jiang, Z.; Kagan, M.; Kocian, M.; Koi, T.; Moss, J.; Mount, R.; Rubbo, F.; Salnikov, A.; Schwartzman, A.; Su, D.; Tompkins, L.; Wittgen, M.; Young, C.; Zeng, Q.] SLAC Natl Accelerator Lab, Stanford, CA USA. [Astalos, R.; Bartos, P.; Blazek, T.; Dado, T.; Melo, M.; Plazak, L.; Smiesko, J.; Sykora, I.; Tokar, S.; Zenis, T.] Comenius Univ, Fac Math Phys & Informat, Bratislava, Slovakia. [Bruncko, D.; Kladiva, E.; Strizenec, P.; Urban, J.] Slovak Acad Sci, Inst Expt Phys, Dept Subnucl Phys, Kosice, Slovakia. [Castaneda-Miranda, E.; Hamilton, A.; Yacoob, S.] Univ Cape Town, Dept Phys, Cape Town, South Africa. [Connell, S. H.; Govender, N.] Univ Johannesburg, Dept Phys, Johannesburg, South Africa. [Jimenez, Y. Hernandez; Jivan, H.; Kar, D.; Garcia, B. R. Mellado; Reed, R. G.; Ruan, X.; Haddad, E. Sideras] Univ Witwatersrand, Sch Phys, Johannesburg, South Africa. [Abulaiti, Y.; Akerstedt, H.; Asman, B.; Bendtz, K.; Bertoli, G.; Bylund, O. Bessidskaia; Bohm, C.; Carney, R. M. D.; Clement, C.; Cribbs, W. A.; Gellerstedt, K.; Hellman, S.; Jon-And, K.; Lundberg, O.; Milsteade, D. A.; Moa, T.; Molander, S.; Pani, P.; Poettgen, R.; Rossetti, V.; Shaikh, N. W.; Shcherbakova, A.; Silverstein, S. B.; Sjolin, J.; Strandberg, S.; Ughetto, M.; Santurio, E. Valdes; Wallangen, V.] Stockholm Univ, Dept Phys, Stockholm, Sweden. [Abulaiti, Y.; Akerstedt, H.; Asman, B.; Bendtz, K.; Bertoli, G.; Bylund, O. Bessidskaia; Carney, R. M. D.; Clement, C.; Cribbs, W. A.; Gellerstedt, K.; Hellman, S.; Jon-And, K.; Lundberg, O.; Milsteade, D. A.; Moa, T.; Molander, S.; Pani, P.; Poettgen, R.; Rossetti, V.; Shaikh, N. W.; Shcherbakova, A.; Sjolin, J.; Strandberg, S.; Ughetto, M.; Santurio, E. Valdes; Wallangen, V.] Oskar Klein Ctr, Stockholm, Sweden. [Kastanas, A.; Lund-Jensen, B.; Sidebo, P. E.; Strandberg, J.] Royal Inst Technol, Dept Phys, Stockholm, Sweden. [Balestri, T.; Bee, C. P.; Hobbs, J.; Huo, P.; Jia, J.; Li, H.; Lindquist, B. E.; McCarthy, R. L.; Montalbano, A.; Morvaj, L.; Piacquadio, G.; Radhakrishnan, S. K.; Rijssenbeek, M.; Schamberger, R. D.; Tsybychev, D.; Zaman, A.; Zhou, M.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA. [Balestri, T.; Bee, C. P.; Hobbs, J.; Huo, P.; Jia, J.; Li, H.; Lindquist, B. E.; McCarthy, R. L.; Montalbano, A.; Morvaj, L.; Piacquadio, G.; Radhakrishnan, S. K.; Rijssenbeek, M.; Schamberger, R. D.; Tsybychev, D.; Zaman, A.; Zhou, M.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Abraham, N. L.; Allbrooke, B. M. M.; Asquith, L.; Cerri, A.; Barajas, C. A. Chavez; De Sanctis, U.; De Santo, A.; DeMarco, D. A.; Lerner, G.; Miano, F.; Salvatore, F.; Castillo, I. Santoyo; Shehu, C. Y.; Suruliz, K.; Sutton, M. R.; Vivarelli, I.; Winston, O. J.] Univ Sussex, Dept Phys & Astron, Brighton, E Sussex, England. [Black, C. W.; Finelli, K. D.; Jeng, G. -Y.; Limosani, A.; Morley, A. K.; Saavedra, A. F.; Scarcella, M.; Suster, C. J. E.; Varvell, K. E.; Wang, J.; Yabsley, B.] Univ Sydney, Sch Phys, Sydney, NSW, Australia. [Hou, S.; Lee, S. C.; Lin, S. C.; Liu, B.; Liu, D.; Lo Sterzo, F.; Mazini, R.; Shi, L.; Soh, D. A.; Teng, P. K.; Wang, S. M.; Yang, Y.] Acad Sinica, Inst Phys, Taipei, Taiwan. [Abreu, H.; Gabizon, O.; Gozani, E.; Rozen, Y.; Tarem, S.; van Eldik, N.] Technion Israel Inst Technol, Dept Phys, Haifa, Israel. [Abramowicz, H.; Alexander, G.; Ashkenazi, A.; Bella, G.; Benary, O.; Benhammou, Y.; Cao, T.; Davies, M.; Duarte-Campderros, J.; Etzion, E.; Gershon, A.; Gueta, O.; Kuprash, O.; Oren, Y.; Soffer, A.; Taenzer, J.; Taiblum, N.] Tel Aviv Univ, Raymond & Beverly Sackler Sch Phys & Astron, Tel Aviv, Israel. [Gentsos, C.; Gkaitatzis, S.; Gkialas, I.; Iliadis, D.; Kimura, N.; Kordas, K.; Maznas, I.; Papageorgiou, K.; Petridou, C.; Sampsonidis, D.] Aristotle Univ Thessaloniki, Dept Phys, Thessaloniki, Greece. [Adachi, S.; Asai, S.; Chen, S.; Enari, Y.; Hanawa, K.; Ishino, M.; Kanaya, N.; Kataoka, Y.; Kato, C.; Kawamoto, T.; Kishimoto, T.; Kobayashi, A.; Kobayashi, T.; Komori, Y.; Kozakai, C.; Mashimo, T.; Masubuchi, T.; Minami, Y.; Minegishi, Y.; Mori, T.; Morinaga, M.; Nakamura, T.; Ninomiya, Y.; Nobe, T.; Okumura, Y.; Saito, T.; Sakamoto, H.; Tanaka, J.; Terashi, K.; Ueda, I.; Yamamoto, S.; Yamanaka, T.] Univ Tokyo, Int Ctr Elementary Particle Phys, Tokyo, Japan. [Adachi, S.; Asai, S.; Chen, S.; Enari, Y.; Hanawa, K.; Ishino, M.; Kanaya, N.; Kataoka, Y.; Kato, C.; Kawamoto, T.; Kishimoto, T.; Kobayashi, A.; Kobayashi, T.; Komori, Y.; Kozakai, C.; Mashimo, T.; Masubuchi, T.; Minami, Y.; Minegishi, Y.; Mori, T.; Morinaga, M.; Nakamura, T.; Ninomiya, Y.; Nobe, T.; Okumura, Y.; Saito, T.; Sakamoto, H.; Tanaka, J.; Terashi, K.; Ueda, I.; Yamamoto, S.; Yamanaka, T.] Univ Tokyo, Dept Phys, Tokyo, Japan. [Bratzler, U.; Fukunaga, C.] Tokyo Metropolitan Univ, Grad Sch Sci & Technol, Tokyo, Japan. [Hayakawa, D.; Ishitsuka, M.; Jinnouchi, O.; Kobayashi, D.; Kuze, M.; Motohashi, K.; Tanaka, M.; Todome, K.; Yamaguchi, D.] Tokyo Inst Technol, Dept Phys, Tokyo, Japan. [Vaniachine, A.] Tomsk State Univ, Tomsk, Russia. [Batista, S. J.; Chau, C. C.; Cormier, K. J. R.; Di Sipio, R.; Diamond, M.; Keoshkerian, H.; Krieger, P.; Liblong, A.; Mc Goldrick, G.; Orr, R. S.; Pascuzzi, V. R.; Polifka, R.; Rudolph, M. S.; Savard, P.; Sinervo, P.; Teuscher, R. J.; Trischuk, W.; Veloce, L. M.; Venturi, N.] Univ Toronto, Dept Phys, Toronto, ON, Canada. [Iuppa, R.] INFN TIFPA, Trento, Italy. [Iuppa, R.] Univ Trento, Trento, Italy. [Canepa, A.; Chekulaev, S. V.; Hod, N.; Jovicevic, J.; Kurchaninov, L. L.; Codina, E. Perez; Schneider, B.; Stelzer-Chilton, O.; Tafirout, R.; Trigger, I. M.] TRIUMF, Vancouver, BC, Canada. [Ramos, J. Manjarres; Taylor, W.] York Univ, Dept Phys & Astron, Toronto, ON, Canada. [Hagihara, M.; Hara, K.; Honda, S.; Ito, F.; Kasahara, K.; Kim, S. H.; Kiuchi, K.; Nagata, K.; Okawa, H.; Sato, K.; Ukegawa, F.] Univ Tsukuba, Fac Pure & Appl Sci, Tsukuba, Ibaraki, Japan. [Hagihara, M.; Hara, K.; Honda, S.; Ito, F.; Kasahara, K.; Kim, S. H.; Kiuchi, K.; Nagata, K.; Okawa, H.; Sato, K.; Ukegawa, F.] Univ Tsukuba, Ctr Integrated Res Fundamental Sci & Engn, Tsukuba, Ibaraki, Japan. [Beauchemin, P. H.; Meoni, E.; Sliwa, K.; Son, H.; Wetter, J.] Tufts Univ, Dept Phys & Astron, Medford, MA 02155 USA. [Antrim, D. J.; Casper, D. W.; Colombo, T.; Frate, M.; Guest, D.; Lankford, A. J.; Mete, A. S.; Nelson, A.; Ntekas, K.; Scannicchio, D. A.; Schernau, M.; Shimmin, C. O.; Taffard, A.; Unel, G.; Whiteson, D.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA USA. [Acharya, B. S.; Cheatham, S.; Cobal, M.; Giordani, M. P.; Pinamonti, M.; Quayle, W. B.; Serkin, L.; Shaw, K.; Soualah, R.; Truong, L.] Ist Nazl Fis Nucl, Grp Collegato Udine, Sez Trieste, Udine, Italy. [Acharya, B. S.; Quayle, W. B.; Serkin, L.; Shaw, K.] Abdus Salaam Int Ctr Theoret Phys, Trieste, Italy. [Cheatham, S.; Cobal, M.; Giordani, M. P.; Pinamonti, M.; Soualah, R.; Truong, L.] Univ Udine, Dipartimento Chim Fis & Ambiente, Udine, Italy. [Kuutmann, E. Bergeaas; Brenner, R.; Ellert, M.; Ferrari, A.; Maddocks, H. J.; Ohman, H.; Rangel-Smith, C.] Uppsala Univ, Dept Phys & Astron, Uppsala, Sweden. [Atkinson, M.; Armadans, R. Caminal; Cavaliere, V.; Chang, P.; Errede, S.; Hooberman, B. H.; Khader, M.; Lie, K.; Liss, T. M.; Liu, L.; Long, J. D.; Outschoorn, V. I. Martinez; Neubauer, M. S.; Rybar, M.; Shang, R.; Sickles, A. M.; Vichou, I.; Zeng, J. C.; Zhang, M.] Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA. [Piqueras, D. Alvarez; Navarro, L. Barranco; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Navarro, J. E. Garcia; de la Hoz, S. Gonzalez; Higon-Rodriguez, E.; Pena, J. Jimenez; King, M.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Adam, E. Romero; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] Univ Valencia, Inst Fis Corpuscular IFIC, Valencia, Spain. [Piqueras, D. Alvarez; Navarro, L. Barranco; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Navarro, J. E. Garcia; de la Hoz, S. Gonzalez; Higon-Rodriguez, E.; Pena, J. Jimenez; King, M.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Adam, E. Romero; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] Univ Valencia, Dept Fis Atom Mol & Nucl, Valencia, Spain. [Piqueras, D. Alvarez; Navarro, L. Barranco; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Navarro, J. E. Garcia; de la Hoz, S. Gonzalez; Higon-Rodriguez, E.; Pena, J. Jimenez; King, M.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Adam, E. Romero; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] Univ Valencia, Dept Ingn Elect, Valencia, Spain. [Piqueras, D. Alvarez; Navarro, L. Barranco; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Navarro, J. E. Garcia; de la Hoz, S. Gonzalez; Higon-Rodriguez, E.; Pena, J. Jimenez; King, M.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Adam, E. Romero; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] Univ Valencia, Inst Microelect Barcelona IMB CNM, Valencia, Spain. [Piqueras, D. Alvarez; Navarro, L. Barranco; Urban, S. Cabrera; Gimenez, V. Castillo; Alberich, L. Cerda; Costa, M. J.; Martinez, P. Fernandez; Ferrer, A.; Fiorini, L.; Fuster, J.; Garcia, C.; Navarro, J. E. Garcia; de la Hoz, S. Gonzalez; Higon-Rodriguez, E.; Pena, J. Jimenez; King, M.; Lacasta, C.; Mamuzic, J.; Marti-Garcia, S.; Melini, D.; Mitsou, V. A.; Lopez, S. Pedraza; Rodriguez, D. Rodriguez; Adam, E. Romero; Ros, E.; Salt, J.; Sanchez, J.; Martinez, V. Sanchez; Soldevila, U.; Valero, A.; Ferrer, J. A. Valls; Vos, M.] CSIC, Valencia, Spain. [Cormier, F.; Danninger, M.; Fedorko, W.; Gay, C.; Gecse, Z.; Gignac, M.; Henkelmann, S.; Lister, A.] Univ British Columbia, Dept Phys, Vancouver, BC, Canada. [Albert, J.; Chiu, Y. H.; Elliot, A. A.; Fincke-Keeler, M.; Hamano, K.; Hill, E.; Keeler, R.; Kowalewski, R.; Kuwertz, E. S.; Kwan, T.; LeBlanc, M.; Lefebvre, M.; McPherson, R. A.; Pearce, J.; Seuster, R.; Sobie, R.; Trovatelli, M.; Venturi, M.] Univ Victoria, Dept Phys & Astron, Victoria, BC, Canada. [Beckingham, M.; Ennis, J. S.; Farrington, S. M.; Harrison, P. F.; Jeske, C.; Jones, G.; Martin, T. A.; Murray, W. J.; Pianori, E.; Spangenberg, M.] Univ Warwick, Dept Phys, Coventry, W Midlands, England. [Iizawa, T.; Kaji, T.; Mitani, T.; Sakurai, Y.; Yorita, K.] Waseda Univ, Tokyo, Japan. [Balek, P.; Bressler, S.; Citron, Z. H.; Duchovni, E.; Dumancic, M.; Gross, E.; Kohler, M. K.; Lellouch, D.; Levinson, L. J.; Mikenberg, G.; Milov, A.; Pitt, M.; Ravinovich, I.; Roth, I.; Schaarschmidt, J.; Smakhtin, V.; Turgeman, D.] Weizmann Inst Sci, Dept Particle Phys, Rehovot, Israel. [Banerjee, Sw.; Guan, W.; Hard, A. S.; Heng, Y.; Ji, H.; Ju, X.; Kaplan, L. S.; Kashif, L.; Ming, Y.; Wang, F.; Wiedenmann, W.; Wu, S. L.; Yang, H.; Zhang, F.; Zhou, C.; Zobernig, G.] Univ Wisconsin, Dept Phys, 1150 Univ Ave, Madison, WI 53706 USA. [Herget, V.; Kuger, F.; Redelbach, A.; Schreyer, M.; Sidiropoulou, O.; Siragusa, G.; Strohmer, R.; Trefzger, T.; Weber, S. W.; Zibell, A.] Julius Maximilians Univ, Fak Phys & Astron, Wurzburg, Germany. [Aloisio, A.; Bannoura, A. A. E.; Boerner, D.; Cornelissen, T.; Ellinghaus, F.; Ernis, G.; Fischer, J.; Flick, T.; Gilles, G.; Hamacher, K.; Harenberg, T.; Hirschbuehl, D.; Kersten, S.; Kuechler, J. T.; Mattig, P.; Neumann, M.; Pataraia, S.; Riegel, C. J.; Sandhoff, M.; Tepel, F.; Vogel, M.; Wagner, W.; Zeitnitz, C.] Berg Univ Wuppertal, Fak Math & Nat Wissensch, Fachgrp Phys, Wuppertal, Germany. [Baker, O. K.; Noccioli, E. Benhar; Cummings, J.; Demers, S.; Ideal, E.; Lagouri, T.; Leister, A. G.; Loginov, A.; Paganini, M.; Hernandez, D. Paredes; Thomsen, L. A.; Tipton, P.; Vasquez, J. G.] Yale Univ, Dept Phys, New Haven, CT USA. [Hakobyan, H.; Vardanyan, G.] Yerevan Phys Inst, Yerevan, Armenia. [Rahal, G.] IN2P3, Ctr Calcul, Villeurbanne, France. [Acharya, B. S.] Kings Coll London, Dept Phys, London, England. [Ahmadov, F.; Huseynov, N.; Javadov, N.] Azerbaijan Acad Sci, Inst Phys, Baku, Azerbaijan. [Anisenkov, A. V.; Baldin, E. M.; Bobrovnikov, V. S.; Buzykaev, A. R.; Kazanin, V. F.; Kharlamov, A. G.; Kharlamova, T.; Korol, A. A.; Maslennikov, A. L.; Maximov, D. A.; Peleganchuk, S. V.; Rezanova, O. L.; Soukharev, A. M.; Talyshev, A. A.; Tikhonov, Yu. A.] Novosibirsk State Univ, Novosibirsk, Russia. [Azuelos, G.; Gingrich, D. M.; Oakham, F. G.; Savard, P.; Vetterli, M. C.] TRIUMF, Vancouver, BC, Canada. [Banerjee, Sw.] Univ Louisville, Dept Phys & Astron, Louisville, KY 40292 USA. [Bassalat, A.] Najah Natl Univ, Dept Phys, Nablus, Palestine. [Bawa, H. S.; Gao, Y. S.] Calif State Univ Fresno, Dept Phys, Fresno, CA 93740 USA. [Beck, H. P.] Univ Fribourg, Dept Phys, Fribourg, Switzerland. [Casado, M. P.] Univ Autonoma Barcelona, Dept Fis, Barcelona, Spain. [Castro, N. F.] Univ Porto, Dept Fis Astron, Fac Ciencias, Oporto, Portugal. [Chelkov, G. A.] Tomsk State Univ, Tomsk, Russia. [Conventi, F.; Della Pietra, M.] Univ Napoli Parthenope, Naples, Italy. [Corriveau, F.; McPherson, R. A.; Robertson, S. H.; Sobie, R.; Teuscher, R. J.] Inst Particle Phys IPP, Ottawa, ON, Canada. [Ducu, O. A.] Horia Hulubei Natl Inst Phys & Nucl Engn, Bucharest, Romania. [Fedin, O. L.] St Petersburg State Polytech Univ, Dept Phys, St Petersburg, Russia. [Geng, C.; Guo, Y.; Li, B.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Govender, N.] Ctr High Performance Comp, CSIR Campus, Cape Town, South Africa. [Greenwood, Z. D.; Sawyer, L.; Wobisch, M.] Louisiana Tech Univ, Ruston, LA 71270 USA. [Grinstein, S.; Rozas, A. Juste; Martinez, M.] ICREA, Barcelona, Spain. [Hanagaki, K.] Osaka Univ, Grad Sch Sci, Osaka, Japan. [Igonkina, O.] Radboud Univ Nijmegen Nikhef, Inst Math Astrophys & Particle Phys, Nijmegen, Netherlands. [Ilchenko, Y.; Onyisi, P. U. E.] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. [Jejelava, J.] Ilia State Univ, Inst Theoret Phys, Tbilisi, Rep of Georgia. [Jenni, P.] CERN, Geneva, Switzerland. [Khubua, J.] Georgian Tech Univ GTU, Tbilisi, Rep of Georgia. [Kono, T.; Nagai, R.] Ochanomizu Univ, Ochadai Acad Prod, Tokyo, Japan. [Konoplich, R.] Manhattan Coll, New York, NY USA. [Lin, S. C.] Acad Sinica, Acad Sinica Grid Comp, Inst Phys, Taipei, Taiwan. [Liu, B.] Shandong Univ, Sch Phys, Shandong, Peoples R China. [Moss, J.] Calif State Univ Sacramento, Dept Phys, Sacramento, CA 95819 USA. [Myagkov, A. G.; Nikolaenko, V.; Zaitsev, A. M.] Moscow Inst Phys & Technol, Dolgoprudnyi, Russia. [Nessi, M.] Univ Geneva, Dept Phys Nucl & Corpusculaire, Geneva, Switzerland. [Pasztor, G.] Eotvos Lorand Univ, Budapest, Hungary. [Pinamonti, M.] Int Sch Adv Studies SISSA, Trieste, Italy. [Purohit, M.] Univ S Carolina, Dept Phys & Astron, Columbia, SC 29208 USA. [Rodina, Y.] Barcelona Inst Sci & Technol, Inst Fis Altes Energies IFAE, Barcelona, Spain. [Shi, L.] Sun Yat Sen Univ, Sch Phys, Guangzhou, Guangdong, Peoples R China. [Shiyakova, M.; Yusuff, I.] Bulgarian Acad Sci, Inst Nucl Res & Nucl Energy INRNE, Sofia, Bulgaria. [Smirnova, L. N.] Moscow MV Lomonosov State Univ, Fac Phys, Moscow, Russia. [Song, H. Y.; Zhang, G.] Acad Sinica, Inst Phys, Taipei, Taiwan. [Tikhomirov, V. O.] Natl Res Nucl Univ MEPhI, Moscow, Russia. [Tompkins, L.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Toth, J.] Wigner Res Ctr Phys, Inst Particle & Nucl Phys, Budapest, Hungary. [Cakir, I. Turk] Giresun Univ, Fac Engn, Ankara, Turkey. [Vest, A.] Flensburg Univ Appl Sci, Flensburg, Germany. Univ Malaya, Dept Phys, Kuala Lumpur, Malaysia. [Zhang, R.] Aix Marseille Univ, CPPM, Marseille, France. [Zhang, R.] Aix Marseille Univ, CNRS IN2P3, Marseille, France. [Zhao, Y.] Univ Paris Saclay, Univ Paris Sud, CNRS IN2P3, LAL, Orsay, France. RP Aaboud, M (reprint author), Univ Mohamed Premier, Fac Sci, Oujda, Morocco.; Aaboud, M (reprint author), Univ Mohamed Premier, LPTPM, Oujda, Morocco. RI Gladilin, Leonid/B-5226-2011 OI Gladilin, Leonid/0000-0001-9422-8636 FU ANPCyT, Argentina; YerPhI, Armenia; ARC, Australia; BMWFW, Austria; FWF, Austria; ANAS, Azerbaijan; SSTC, Belarus; CNPq, Brazil; FAPESP, Brazil; NSERC, Canada; NRC, Canada; CFI, Canada; CERN; CONICYT, Chile; CAS, China; MOST, China; NSFC, China; COLCIENCIAS, Colombia; MSMT CR, Czech Republic; MPO CR, Czech Republic; VSC CR, Czech Republic; DNRF, Denmark; DNSRC, Denmark; IN2P3-CNRS, France; CEA-DSM/IRFU, France; GNSF, Georgia; BMBF, Germany; HGF, Germany; MPG, Germany; GSRT, Greece; RGC, Hong Kong SAR, China; ISF, Israel; I-CORE, Israel; Benoziyo Center, Israel; INFN, Italy; MEXT, Japan; JSPS, Japan; CNRST, Morocco; FOM, Netherlands; NWO, Netherlands; RCN, Norway; MNiSW, Poland; NCN, Poland; FCT, Portugal; MNE/IFA, Romania; MES of Russia, Russian Federation; NRC KI, Russian Federation; JINR; MESTD, Serbia; MSSR, Slovakia; ARRS, Slovenia; MIZS, Slovenia; DST/NRF, South Africa; MINECO, Spain; SRC, Sweden; Wallenberg Foundation, Sweden; SERI, Switzerland; SNSF, Switzerland; Canton of Bern, Switzerland; Canton of Geneva, Switzerland; MOST, Taiwan; TAEK, Turkey; STFC, United Kingdom; DOE, United States of America; NSF, United States of America; BCKDF, Canada; Canada Council, Canada; CANARIE, Canada; CRC, Canada; Compute Canada, Canada; FQRNT, Canada; Ontario Innovation Trust, Canada; EPLANET, European Union; ERC, European Union; ERDF, European Union; FP7, European Union; Horizon, European Union; Marie Sklodowska-Curie Actions, European Union; Investissements d'Avenir Labex and Idex, France; ANR, France; Region Auvergne, France; Fondation Partager le Savoir, France; DFG, Germany; AvH Foundation, Germany; Herakleitos, Thales; Aristeia programmes; EU-ESF; Greek NSRF; BSF, Israel; GIF, Israel; Minerva, Israel; BRF, Norway; CERCA Programme Generalitat de Catalunya, Spain; Generalitat Valenciana, Spain; Royal Society, United Kingdom; Leverhulme Trust, United Kingdom FX We acknowledge the support of ANPCyT, Argentina; YerPhI, Armenia; ARC, Australia; BMWFW and FWF, Austria; ANAS, Azerbaijan; SSTC, Belarus; CNPq and FAPESP, Brazil; NSERC, NRC and CFI, Canada; CERN; CONICYT, Chile; CAS, MOST and NSFC, China; COLCIENCIAS, Colombia; MSMT CR, MPO CR and VSC CR, Czech Republic; DNRF and DNSRC, Denmark; IN2P3-CNRS, CEA-DSM/IRFU, France; GNSF, Georgia; BMBF, HGF, and MPG, Germany; GSRT, Greece; RGC, Hong Kong SAR, China; ISF, I-CORE and Benoziyo Center, Israel; INFN, Italy; MEXT and JSPS, Japan; CNRST, Morocco; FOM and NWO, Netherlands; RCN, Norway; MNiSW and NCN, Poland; FCT, Portugal; MNE/IFA, Romania; MES of Russia and NRC KI, Russian Federation; JINR; MESTD, Serbia; MSSR, Slovakia; ARRS and MIZS, Slovenia; DST/NRF, South Africa; MINECO, Spain; SRC and Wallenberg Foundation, Sweden; SERI, SNSF and Cantons of Bern and Geneva, Switzerland; MOST, Taiwan; TAEK, Turkey; STFC, United Kingdom; DOE and NSF, United States of America. In addition, individual groups and members have received support from BCKDF, the Canada Council, CANARIE, CRC, Compute Canada, FQRNT, and the Ontario Innovation Trust, Canada; EPLANET, ERC, ERDF, FP7, Horizon 2020 and Marie Sklodowska-Curie Actions, European Union; Investissements d'Avenir Labex and Idex, ANR, Region Auvergne and Fondation Partager le Savoir, France; DFG and AvH Foundation, Germany; Herakleitos, Thales and Aristeia programmes co-financed by EU-ESF and the Greek NSRF; BSF, GIF and Minerva, Israel; BRF, Norway; CERCA Programme Generalitat de Catalunya, Generalitat Valenciana, Spain; the Royal Society and Leverhulme Trust, United Kingdom. NR 98 TC 0 Z9 0 U1 8 U2 8 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD FEB 14 PY 2017 IS 2 AR 071 DI 10.1007/JHEP02(2017)071 PG 49 WC Physics, Particles & Fields SC Physics GA EL1IS UT WOS:000394374500003 ER PT J AU Li, WH Balabas, M Peng, X Pustelny, S Wickenbrock, A Guo, H Budker, D AF Li, Wenhao Balabas, Mikhail Peng, Xiang Pustelny, Szymon Wickenbrock, Arne Guo, Hong Budker, Dmitry TI Characterization of high-temperature performance of cesium vapor cells with anti-relaxation coating SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID ATOMS; PARAFFIN; DEPENDENCE; COLLISIONS; LIGHT AB Vapor cells with antirelaxation coating are widely used in modern atomic physics experiments due to the coating's ability to maintain the atoms' spin polarization during wall collisions. We characterize the performance of vapor cells with different coating materials by measuring longitudinal spin relaxation and vapor density at temperatures up to 95 degrees C. We infer that the spinprojection-noise-limited sensitivity for atomic magnetometers with such cells improves with temperature, which demonstrates the potential of antirelaxation coated cells in applications of future high-sensitivity magnetometers. Published by AIP Publishing. C1 [Li, Wenhao; Peng, Xiang; Guo, Hong] Peking Univ, State Key Lab Adv Opt Commun Syst & Networks, Sch Elect Engn & Comp Sci, Beijing 100871, Peoples R China. [Li, Wenhao; Peng, Xiang; Guo, Hong] Peking Univ, Ctr Quantum Informat Technol, Beijing 100871, Peoples R China. [Li, Wenhao; Budker, Dmitry] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Balabas, Mikhail] St Petersburg State Univ, 7-9 Univ Skaya Nab, St Petersburg 199034, Russia. [Pustelny, Szymon] Jagiellonian Univ, Inst Phys, Lojasiewicza 11, PL-30348 Krakow, Poland. [Wickenbrock, Arne] Johannes Gutenberg Univ Mainz, D-55128 Mainz, Germany. [Budker, Dmitry] Helmholtz Inst Mainz, D-55099 Mainz, Germany. [Budker, Dmitry] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. RP Guo, H (reprint author), Peking Univ, State Key Lab Adv Opt Commun Syst & Networks, Sch Elect Engn & Comp Sci, Beijing 100871, Peoples R China.; Guo, H (reprint author), Peking Univ, Ctr Quantum Informat Technol, Beijing 100871, Peoples R China. EM hongguo@pku.edu.cn; budker@uni-mainz.de FU National Natural Science Foundation of China [61531003, 61571018]; National Science Fund for Distinguished Young Scholars of China [61225003]; National Science Foundation [CHE-1308381]; DFG [FO 703/2-1]; National Centre for Research and Development within the Leader Program; China Scholarship Council (CSC) enabling his research at the University of California at Berkeley FX The author would like to thank E. Zhivun and D. Wurm for continuous help with the experiment and acknowledge A. Shmakov, B. Patton, and V. Heintz for their contributions at the early stages of the project. X. P. and H. G. acknowledge support from the National Natural Science Foundation of China (61531003 and 61571018). H. G. acknowledges support from the National Science Fund for Distinguished Young Scholars of China (61225003). D. B. acknowledges support from the National Science Foundation under award CHE-1308381, by the DFG through the DIP Program (FO 703/2-1). S.P. acknowledges support from the National Centre for Research and Development within the Leader Program. W.L. acknowledges support from the China Scholarship Council (CSC) enabling his research at the University of California at Berkeley. NR 37 TC 0 Z9 0 U1 2 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-8979 EI 1089-7550 J9 J APPL PHYS JI J. Appl. Phys. PD FEB 14 PY 2017 VL 121 IS 6 AR 063104 DI 10.1063/1.4976017 PG 8 WC Physics, Applied SC Physics GA EM4KI UT WOS:000395281500004 ER PT J AU Panjan, M Anders, A AF Panjan, Matjaz Anders, Andre TI Plasma potential of a moving ionization zone in DC magnetron sputtering SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID LANGMUIR PROBE MEASUREMENTS; ELECTRON-DRIFT; SPATIAL SURVEY; LOW-PRESSURE; DISCHARGE; SYSTEM; PARAMETERS; FLUCTUATIONS AB Using movable emissive and floating probes, we determined the plasma and floating potentials of an ionization zone (spoke) in a direct current magnetron sputtering discharge. Measurements were recorded in a space and time resolved manner, which allowed us to make a three-dimensional representation of the plasma potential. From this information we could derive the related electric field, space charge, and the related spatial distribution of electron heating. The data reveal the existence of strong electric fields parallel and perpendicular to the target surface. The largest E-fields result from a double layer structure at the leading edge of the ionization zone. We suggest that the double layer plays a crucial role in the energization of electrons since electrons can gain several 10 eV of energy when crossing the double layer. We find sustained coupling between the potential structure, electron heating, and excitation and ionization processes as electrons drift over the magnetron target. The brightest region of an ionization zone is present right after the potential jump, where drifting electrons arrive and where most local electron heating occurs. The ionization zone intensity decays as electrons continue to drift in the E-z x B direction, losing energy by inelastic collisions; electrons become energized again as they cross the potential jump. This results in the elongated, arrowhead-like shape of the ionization zone. The ionization zone moves in the -E-z x B direction from which the to-be-heated electrons arrive and into which the heating region expands; the zone motion is dictated by the force of the local electric field on the ions at the leading edge of the ionization zone. We hypothesize that electron heating caused by the potential jump and physical processes associated with the double layer also apply to magnetrons at higher discharge power, including high power impulse magnetron sputtering. (C) 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license. C1 [Panjan, Matjaz; Anders, Andre] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 53, Berkeley, CA 94720 USA. [Panjan, Matjaz] Jozef Stefan Inst, Jamova 39, Ljubljana 1000, Slovenia. RP Panjan, M; Anders, A (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 53, Berkeley, CA 94720 USA.; Panjan, M (reprint author), Jozef Stefan Inst, Jamova 39, Ljubljana 1000, Slovenia. EM matjaz.panjan@ijs.si; aanders@lbl.gov OI Panjan, Matjaz/0000-0003-0844-2930 FU Slovenian Research Agency [BI-US/16-17-052]; U.S. Department of Energy [DE-AC02-05CH11231]; [J2-7238] FX M. Panjan gratefully acknowledges the financial support of project No. J2-7238 and USA-Slovenian bilateral project No. BI-US/16-17-052 funded by the Slovenian Research Agency. Work at Lawrence Berkeley National Laboratory is supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 67 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-8979 EI 1089-7550 J9 J APPL PHYS JI J. Appl. Phys. PD FEB 14 PY 2017 VL 121 IS 6 AR 063302 DI 10.1063/1.4974944 PG 17 WC Physics, Applied SC Physics GA EM4KI UT WOS:000395281500006 ER PT J AU Dinpajooh, M Newton, MD Matyushov, DV AF Dinpajooh, Mohammadhasan Newton, Marshall D. Matyushov, Dmitry V. TI Free energy functionals for polarization fluctuations: Pekar factor revisited SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID ELECTRON-TRANSFER REACTIONS; MOLECULAR-DYNAMICS SIMULATION; MEAN SPHERICAL MODEL; REORGANIZATION ENERGY; NONEQUILIBRIUM POLARIZATION; SOLVATOCHROMIC SHIFTS; DIELECTRIC-RELAXATION; STATISTICAL-MECHANICS; DIPOLE SOLVATION; POLAR-SOLVENTS AB The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water). Published by AIP Publishing. C1 [Dinpajooh, Mohammadhasan] Arizona State Univ, Sch Mol Sci, POB 871604, Tempe, AZ 85287 USA. [Newton, Marshall D.] Brookhaven Natl Lab, Dept Chem, POB 5000, Upton, NY 11973 USA. [Matyushov, Dmitry V.] Arizona State Univ, Dept Phys, POB 871504, Tempe, AZ 85287 USA. [Matyushov, Dmitry V.] Arizona State Univ, Sch Mol Sci, POB 871504, Tempe, AZ 85287 USA. RP Matyushov, DV (reprint author), Arizona State Univ, Dept Phys, POB 871504, Tempe, AZ 85287 USA.; Matyushov, DV (reprint author), Arizona State Univ, Sch Mol Sci, POB 871504, Tempe, AZ 85287 USA. EM dmitrym@asu.edu OI Matyushov, Dmitry/0000-0002-9352-764X; Dinpajooh, Mohammadhasan/0000-0002-1547-0334 FU Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Energy Biosciences, Department of Energy [DE-SC0015641]; National Science Foundation [TG-MCB080071] FX This research was supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Energy Biosciences, Department of Energy (Grant No. DE-SC0015641). CPU time was provided by the National Science Foundation through XSEDE resources (Grant No. TG-MCB080071). NR 91 TC 1 Z9 1 U1 2 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD FEB 14 PY 2017 VL 146 IS 6 AR 064504 DI 10.1063/1.4975625 PG 18 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL4FP UT WOS:000394577400032 PM 28201912 ER PT J AU Holmes, ST Iuliucci, RJ Mueller, KT Dybowski, C AF Holmes, Sean T. Iuliucci, Robbie J. Mueller, Karl T. Dybowski, Cecil TI Semi-empirical refinements of crystal structures using O-17 quadrupolar-coupling tensors SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID SOLID-STATE NMR; NUCLEAR-MAGNETIC-RESONANCE; HIGH-RESOLUTION O-17; CHEMICAL-SHIFT TENSORS; DIFFRACTION STRUCTURE DETERMINATION; EMPIRICAL DISPERSION TERM; AMINO-ACID HYDROCHLORIDES; SODIUM GERMANATE GLASSES; HYDROGEN-BONDED SOLIDS; L-VALINE HYDROCHLORIDE AB We demonstrate a modification of Grimme's two-parameter empirical dispersion force field (referred to as the PW91-D2* method), in which the damping function has been optimized to yield geometries that result in predictions of the principal values of O-17 quadrupolar-coupling tensors that are systematically in close agreement with experiment. The predictions of O-17 quadrupolar- coupling tensors using PW91-D2*-refined structures yield a root-mean-square deviation (RMSD) (0.28 MHz) for twenty-two crystalline systems that is smaller than the RMSD for predictions based on X-ray diffraction structures (0.58 MHz) or on structures refined with PW91 (0.53 MHz). In addition, C-13, N-15, and O-17 chemical-shift tensors and Cl-35 quadrupolar-coupling tensors determined with PW91-D2*-refined structures are compared to the experiment. Errors in the prediction of chemical-shift tensors and quadrupolar-coupling tensors are, in these cases, substantially lowered, as compared to predictions based on PW91-refined structures. With this PW91-D2*- based method, analysis of 42 O-17 chemical-shift-tensor principal components gives a RMSD of only 18.3 ppm, whereas calculations on unrefined X-ray structures give a RMSD of 39.6 ppm and calculations of PW91-refined structures give an RMSD of 24.3 ppm. A similar analysis of Cl-35 quadrupolar- coupling tensor principal components gives a RMSD of 1.45 MHz for the unrefined X-ray structures, 1.62 MHz for PW91-refined structures, and 0.59 MHz for the PW91-D2*-refined structures. Published by AIP Publishing. C1 [Holmes, Sean T.; Dybowski, Cecil] Univ Delaware, Dept Chem & Biochem, Newark, DC 19716 USA. [Iuliucci, Robbie J.] Washington & Jefferson Coll, Dept Chem, Washington, PA 15301 USA. [Mueller, Karl T.] Penn State Univ, Dept Chem, University Pk, PA 16802 USA. [Mueller, Karl T.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. RP Holmes, ST (reprint author), Univ Delaware, Dept Chem & Biochem, Newark, DC 19716 USA. FU National Science Foundation [CHE-0956006, DMR-1608366, CHE-1213451]; U.S. DOE by Battelle Memorial Institute [DE-AC05-76RL01830] FX C.D. acknowledges the support of the National Science Foundation under Grant Nos. CHE-0956006 and DMR-1608366. K.T.M. acknowledges the support of the National Science Foundation under Grant No. CHE-1213451. The authors acknowledge the Pennsylvania State University Center for Nanoscale Science for the access to Accelrys' Materials Studio 7.0 and use of the Lionxv cluster. PNNL is operated for the U.S. DOE by Battelle Memorial Institute under Contract No. DE-AC05-76RL01830. We thank Professor Jeffry Madura and Professor Shi Bai for helpful comments on this study. NR 120 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD FEB 14 PY 2017 VL 146 IS 6 AR 064201 DI 10.1063/1.4975170 PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL4FP UT WOS:000394577400018 PM 28201911 ER PT J AU Kumar, R Mahalik, JP Bocharova, V Stacy, EW Gainaru, C Saito, T Gobet, MP Greenbaum, S Sumpter, BG Sokolov, AP AF Kumar, Rajeev Mahalik, Jyoti P. Bocharova, Vera Stacy, Eric W. Gainaru, Catalin Saito, Tomonori Gobet, Mallory P. Greenbaum, Steve Sumpter, Bobby G. Sokolov, Alexei P. TI A Rayleighian approach for modeling kinetics of ionic transport in polymeric media SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID IRREVERSIBLE-PROCESSES; DIELECTRIC-SPECTROSCOPY; RECIPROCAL RELATIONS; MOLECULAR-WEIGHT; SPACE-CHARGE; ELECTROLYTES; PERMITTIVITY; LIQUIDS; CONDUCTIVITY; POLARIZATION AB We report a theoretical approach for analyzing impedance of ionic liquids (ILs) and charged polymers such as polymerized ionic liquids (PolyILs) within linear response. The approach is based on the Rayleigh dissipation function formalism, which provides a computational framework for a systematic study of various factors, including polymer dynamics, in affecting the impedance. We present an analytical expression for the impedance within linear response by constructing a one-dimensional model for ionic transport in ILs/PolyILs. This expression is used to extract mutual diffusion constants, the length scale of mutual diffusion, and thicknesses of a low-dielectric layer on the electrodes from the broadband dielectric spectroscopy measurements done for an IL and three PolyILs. Also, static dielectric permittivities of the IL and the PolyILs are determined. The extracted mutual diffusion constants are compared with the self-diffusion constants of ions measured using pulse field gradient (PFG) fluorine nuclear magnetic resonance (NMR). For the first time, excellent agreement between the diffusivities extracted from the Electrode Polarization spectra (EPS) of IL/PolyILs and those measured using the PFG-NMR are found, which allows the use of the EPS and the PFG-NMR techniques in a complimentary manner for a general understanding of the ionic transport. C1 [Kumar, Rajeev; Mahalik, Jyoti P.; Sumpter, Bobby G.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Kumar, Rajeev; Mahalik, Jyoti P.; Sumpter, Bobby G.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Bocharova, Vera; Saito, Tomonori; Sokolov, Alexei P.] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA. [Stacy, Eric W.; Sokolov, Alexei P.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Gainaru, Catalin; Sokolov, Alexei P.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Gobet, Mallory P.; Greenbaum, Steve] CUNY Hunter Coll, Dept Phys & Astron, New York, NY 10065 USA. RP Kumar, R (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Kumar, R (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. EM kumarr@ornl.gov RI Gobet, Mallory/I-2498-2013 OI Gobet, Mallory/0000-0001-9735-0741 FU Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory (ORNL); Division of Materials Sciences and Engineering, DOE Office of Basic Energy Sciences FX This research was sponsored by the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory (ORNL) and managed by UT-Battelle, LLC, for the U.S. Department of Energy. The research was conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. A.P.S. and B.G.S. acknowledge support from the Division of Materials Sciences and Engineering, DOE Office of Basic Energy Sciences. NR 44 TC 0 Z9 0 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD FEB 14 PY 2017 VL 146 IS 6 DI 10.1063/1.4975309 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL4FP UT WOS:000394577400042 PM 28201898 ER PT J AU Ok, S Hoyt, DW Andersen, A Sheets, J Welch, SA Cole, DR Mueller, KT Washton, NM AF Ok, Salim Hoyt, David W. Andersen, Amity Sheets, Julie Welch, Susan A. Cole, David R. Mueller, Karl T. Washton, Nancy M. TI Surface Interactions and Confinement of Methane: A High Pressure Magic Angle Spinning SO LANGMUIR LA English DT Article ID CHEMICAL-REACTION EQUILIBRIA; NUCLEAR-MAGNETIC-RESONANCE; SOLID-STATE NMR; MESOPOROUS SILICA; C-13 NMR; MOLECULAR-SIEVE; SI-29 NMR; SPECTROSCOPY; NANOPORES; MAS AB Characterization and modeling of the molecular-level behavior of simple hydrocarbon gases, such as methane, in the presence of both nonporous and nanoporous mineral matrices allows for predictive understanding of important processes in engineered and natural systems. In this study, changes in local electromagnetic environments of the carbon atoms in methane under conditions of high pressure (up to 130 bar) and moderate temperature (up to 346 K) were observed with C-13 magic-angle spinning (MAS) NMR spectroscopy while the methane gas was mixed with two model solid substrates: a fumed nonporous, 12 nm particle size silica and a mesoporous silica with 200 nm particle size and 4 nm average pore diameter. Examination of the interactions between methane and the silica systems over temperatures and pressures that include the supercritical regime was allowed by a novel high pressure MAS sample containment system, which provided high resolution spectra collected under in situ conditions. For pure methane, no significant thermal effects were found for the observed C-13 chemical shifts at all pressures studied here (28.2, 32.6, 56.4, 65.1, 112.7, and 130.3 bar). However, the C-13 chemical shifts of resonances arising from confined methane changed slightly with changes in temperature in mixtures with mesoporous silica. The chemical shift values of C-13 nuclides in methane change measurably as a function of pressure both in the pure state and in mixtures with both silica matrices, with a more pronounced shift when meso-porous silica is present. Molecular level simulations utilizing GCMC, MD, and DFT confirm qualitatively that the experimentally measured changes are attributed to interactions of methane with the hydroxylated silica surfaces as well as densification of methane within nanopores and on pore surfaces. C1 [Ok, Salim; Sheets, Julie; Welch, Susan A.; Cole, David R.] Ohio State Univ, Sch Earth Sci, Columbus, OH 43210 USA. [Cole, David R.] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA. [Hoyt, David W.; Andersen, Amity; Washton, Nancy M.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Mueller, Karl T.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99354 USA. [Ok, Salim] Kuwait Inst Sci Res, Petr Res Ctr, POB 24885, Safat 13109, Kuwait. RP Washton, NM (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. EM nancy.washton@pnnl.gov FU A.P. Sloan Foundation; Department of Energy, Basic Energy Sciences Geosciences Program [DE-SC0006878]; Office of Biological and Environmental Research FX Support for S.O. was provided by the A.P. Sloan Foundation sponsored Deep Carbon Observatory. D.R.C., J.S., and S.A.W. were supported by the Department of Energy, Basic Energy Sciences Geosciences Program under Grant DE-SC0006878. Experimental and computational studies were performed at the Environmental Molecular Sciences Laboratory (EMSL), a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 47 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0743-7463 J9 LANGMUIR JI Langmuir PD FEB 14 PY 2017 VL 33 IS 6 BP 1359 EP 1367 DI 10.1021/acs.langmuir.6b03590 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL1WC UT WOS:000394411100004 PM 28099024 ER PT J AU Abbott, LJ Frischknecht, AL AF Abbott, Lauren J. Frischknecht, Amalie L. TI Nanoscale Structure and Morphology of Sulfonated Polyphenylenes via Atomistic Simulations SO MACROMOLECULES LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; ALDER POLY(PHENYLENE) MEMBRANES; EXCHANGE MEMBRANES; PROTON TRANSPORT; FORCE-FIELD; FUEL-CELLS; WATER; POLYELECTROLYTE; POLYMERIZATION; ARCHITECTURE AB We performed atomistic simulations on a series of sulfonated polyphenylenes systematically varying the degree of sulfonation and water content to determine their effect on the nanoscale structure, particularly for the hydrophilic domains formed by the ionic groups and water molecules. We found that the local structure around the ionic groups depended on the sulfonation and hydration levels, with the sulfonate groups and hydronium ions less strongly coupled at higher water contents. In addition, we characterized the morphology of the ionic domains employing two complementary clustering algorithms. At low sulfonation and hydration levels, clusters were more elongated in shape and poorly connected throughout the system. As the degree of sulfonation and water content were increased, the clusters became more spherical, and a fully percolated ionic domain was formed. These structural details have important implications for ion transport. C1 [Abbott, Lauren J.; Frischknecht, Amalie L.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Frischknecht, AL (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM alfrisc@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank Cy Fujimoto, Todd Alam, Eric Sorte, Karen Winey, and Philip Griffin for useful discussions. This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories, a multimission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 43 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD FEB 14 PY 2017 VL 50 IS 3 BP 1184 EP 1192 DI 10.1021/acs.macromol.6b02232 PG 9 WC Polymer Science SC Polymer Science GA EL1VT UT WOS:000394410200050 ER PT J AU Borreguero, JM Pincus, PA Sumpter, BG Goswami, M AF Borreguero, Jose M. Pincus, Philip A. Sumpter, Bobby G. Goswami, Monojoy TI Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes SO MACROMOLECULES LA English DT Article ID DISSIPATIVE PARTICLE DYNAMICS; MOLECULAR-DYNAMICS; CONJUGATED POLYMERS; ONE POLYELECTROLYTE; DIBLOCK COPOLYMERS; AQUEOUS-MEDIA; NANOPARTICLES; SIMULATIONS; MICELLES; AGGREGATION AB We report a molecular dynamics simulation investigation of self-assembly and complex formation of charged neutral double hydrophilic and hydrophobic-hydrophilic block copolymers (BCP) with oppositely charged surfactants. The structure of the surfactant micelles and the BCP aggregation on the micelle surface is systematically studied for five different BCP volume fractions that also mimics a reduction of the surfactant concentration. The local electrostatic interactions between the oppositely charged species encourage the formation of core shell structures between the surfactant micelles where the surfactants form the cores and the charged blocks of the BCP form the corona. The emergent morphologies of these aggregates are contingent upon the nature of the BCP neutral blocks. The hydrophilic neutral blocks agglomerate with the micelles as hairy colloidal structures while the hydrophobic neutrals agglomerate in lamellar structures with the surfactant micelles. The distribution of counterion charges along the simulation box shows a close-to-normal density distribution for the hydrophilic neutral blocks and a binodal distribution for hydrophobic neutral blocks. No specific surfactant concentration dependent scaling relation is observed as opposed to the simpler case of homo-polyelectrolytes. C1 [Borreguero, Jose M.] Oak Ridge Natl Lab, Neutron Data Anal & Visualizat, Oak Ridge, TN 37831 USA. [Sumpter, Bobby G.; Goswami, Monojoy] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Sumpter, Bobby G.; Goswami, Monojoy] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. [Pincus, Philip A.] Univ Calif Santa Barbara, Dept Mat Sci, Santa Barbara, CA 93106 USA. RP Goswami, M (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Goswami, M (reprint author), Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. EM goswamim@ornl.gov FU U.S. Department of Energy (DoE), Office of Basic Energy Sciences, Materials Science and Engineering Division; Office of Science of the U.S. Department of Energy [DEACOS-000R22725]; Office of Science of the U.S. DOE [DEACO2-0SCH11231]; Center for Accelerated Materials Modeling (CAMM) - U.S. DoE, BES, MSED FX This work was supported by the U.S. Department of Energy (DoE), Office of Basic Energy Sciences, Materials Science and Engineering Division. The research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract DEACOS-000R22725. Part of this research used resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Scientific User Facility supported by the Office of Science of the U.S. DOE under Contract DEACO2-0SCH11231. Research by M.G. and J.M.B. is supported by the Center for Accelerated Materials Modeling (CAMM) funded by the U.S. DoE, BES, MSED. NR 54 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD FEB 14 PY 2017 VL 50 IS 3 BP 1193 EP 1205 DI 10.1021/acs.macromo1.6b02319 PG 13 WC Polymer Science SC Polymer Science GA EL1VT UT WOS:000394410200051 ER PT J AU Brettmann, B Pincus, P Tirrell, M AF Brettmann, Blair Pincus, Philip Tirrell, Matthew TI Lateral Structure Formation in Polyelectrolyte Brushes Induced by Multivalent Ions SO MACROMOLECULES LA English DT Article ID COUNTERION-CONDENSATION; POLYMER BRUSHES; SALT-SOLUTIONS; FLEXIBLE POLYELECTROLYTES; PHASE-SEPARATION; POOR SOLVENTS; X-RAY; COLLAPSE; DYNAMICS; BUNDLES AB We provide a theoretical model for the collapse of polyelectrolyte brushes in the presence of multivalent ions, focusing on the formation of lateral inhomogeneties in the collapsed state. Polyelectrolyte brushes are important in a variety of applications, including stabilizing colloidal particles and lubricating surfaces. Many uses rely on the extension of the densely grafted polymer chains from the surface in the extended brush morphology. In the presence Extended Brush of multivalent ions, brushes are significantly shorter than in monovalent ionic solutions, which greatly affects their properties. We base our theoretical analysis on an analogous collapse of polyelectrolyte brushes in a poor solvent, providing an energy balance representation for pinned micelles and cylindrical bundles. The equilibrium brush heights predicted for these structures are of a similar magnitude to those measured experimentally. The formation of lateral structures can open new avenues for stimuli-responsive applications that rely on nanoscale pattern formation on surfaces. C1 [Brettmann, Blair; Tirrell, Matthew] Univ Chicago, Inst Mol Engn, 5640 S Ellis Ave, Chicago, IL 60637 USA. [Pincus, Philip] Univ Calif Santa Barbara, Dept Mat, Mat Res Lab, Room 3004, Santa Barbara, CA 93106 USA. [Tirrell, Matthew] Argonne Natl Lab, Inst Mol Engn, 9700 Cass Ave, Lemont, IL 60439 USA. RP Tirrell, M (reprint author), Univ Chicago, Inst Mol Engn, 5640 S Ellis Ave, Chicago, IL 60637 USA.; Tirrell, M (reprint author), Argonne Natl Lab, Inst Mol Engn, 9700 Cass Ave, Lemont, IL 60439 USA. EM mtirrell@uchicago.edu FU U.S. Department of Energy Office of Science, Program in Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was supported by the U.S. Department of Energy Office of Science, Program in Basic Energy Sciences, Materials Sciences and Engineering Division. The authors thank Changbong Hyeon, Nicholas Jackson, and Jing Yu for helpful discussions. NR 42 TC 1 Z9 1 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD FEB 14 PY 2017 VL 50 IS 3 BP 1225 EP 1235 DI 10.1021/acs.macromo1.6b02563 PG 11 WC Polymer Science SC Polymer Science GA EL1VT UT WOS:000394410200054 ER PT J AU Zhang, CX Xia, HL Liu, H Dai, YM Xu, B Yang, R Qiu, ZY Sui, QT Long, YW Meng, S Qiu, XG AF Zhang, C. X. Xia, H. L. Liu, H. Dai, Y. M. Xu, B. Yang, R. Qiu, Z. Y. Sui, Q. T. Long, Y. W. Meng, S. Qiu, X. G. TI Infrared spectroscopic study on lattice dynamics in CaFeO3 SO PHYSICAL REVIEW B LA English DT Article ID CHARGE DISPROPORTIONATION; SINGLE-CRYSTAL; TRANSITIONS; OXIDES; STATES; LA1-XSRXFEO3; PRESSURE AB The change of the lattice dynamics upon the charge disproportionation (CD) transition has been investigated for the CaFeO3 crystal by measuring its infrared optical spectra. Across the CD transition, CaFeO3 undergoes a metal-insulator transition, and it is found that below T-CD approximate to 290 K the low-frequency optical conductivity gradually decreases to a rather low value and is dominated by a series of infrared-active phonons. Intriguingly, accompanied by the CD transition, two prominent phonon modes at similar to 243 and similar to 559 cm(-1) associated with the vibrations of Fe-O bonds show obvious redshift and asymmetric line shapes characterized by a Fano profile, suggesting a strong electron-phonon coupling. This coupling behavior reveals an intimate relationship between charge and lattice in the CD transition of CaFeO3. C1 [Zhang, C. X.; Xia, H. L.; Liu, H.; Xu, B.; Yang, R.; Qiu, Z. Y.; Sui, Q. T.; Long, Y. W.; Meng, S.; Qiu, X. G.] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100190, Peoples R China. [Dai, Y. M.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Xu, B.] Ctr High Pressure Sci & Technol Adv Res, Beijing 100094, Peoples R China. [Long, Y. W.; Meng, S.; Qiu, X. G.] Collaborat Innovat Ctr Quantum Matter, Beijing 100190, Peoples R China. RP Qiu, XG (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100190, Peoples R China.; Qiu, XG (reprint author), Collaborat Innovat Ctr Quantum Matter, Beijing 100190, Peoples R China. EM xgqiu@iphy.ac.cn RI Dai, Yaomin/E-4259-2016 OI Dai, Yaomin/0000-0002-2464-3161 FU MOST of China (973 Projects) [2015CB921303, 2015CB921102, 2014CB921500]; NSFC [91421304, 11374345, 11574378] FX This work was supported by the MOST of China (973 Projects No. 2015CB921303, No. 2015CB921102, and No. 2014CB921500) and NSFC (Grants No. 91421304, No. 11374345, and No. 11574378). NR 32 TC 0 Z9 0 U1 7 U2 7 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 14 PY 2017 VL 95 IS 6 AR 064104 DI 10.1103/PhysRevB.95.064104 PG 5 WC Physics, Condensed Matter SC Physics GA EK3TQ UT WOS:000393851700001 ER PT J AU Holliday, KS Dierken, JM Monroe, ML Fitzgerald, MA Marks, NE Gostic, RC Knight, KB Czerwinski, KR Hutcheon, ID McClory, JW AF Holliday, K. S. Dierken, J. M. Monroe, M. L. Fitzgerald, M. A. Marks, N. E. Gostic, R. C. Knight, K. B. Czerwinski, K. R. Hutcheon, I. D. McClory, J. W. TI Plutonium segregation in glassy aerodynamic fallout from a nuclear weapon test SO DALTON TRANSACTIONS LA English DT Article ID OUT PARTICLES; SEA-WATER; DEBRIS; TRINITITE; FRACTIONATION; CONSTRAINTS; LEAD AB This study combines electron microscopy equipped with energy dispersive spectroscopy to probe major element composition and autoradiography to map plutonium in order to examine the spatial relationships between plutonium and fallout composition in aerodynamic glassy fallout from a nuclear weapon test. A sample set of 48 individual fallout specimens were interrogated to reveal that the significant chemical heterogeneity of this sample set could be described compositionally with a relatively small number of compositional endmembers. Furthermore, high concentrations of plutonium were never associated with several endmember compositions and concentrated with the so-called mafic glass endmember. This result suggests that it is the physical characteristics of the compositional endmembers and not the chemical characteristics of the individual component elements that govern the un-burnt plutonium distribution with respect to major element composition in fallout. C1 [Holliday, K. S.; Fitzgerald, M. A.; Marks, N. E.; Gostic, R. C.; Knight, K. B.; Hutcheon, I. D.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Dierken, J. M.; Monroe, M. L.; McClory, J. W.] Air Force Inst Technol, Dayton, OH 45433 USA. [Fitzgerald, M. A.; Czerwinski, K. R.] Univ Nevada, 4505 Maryland Pkwy, Las Vegas, NV 89154 USA. RP Holliday, KS (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM holliday7@llnl.gov FU Defense Threat Reduction Agency (DTRA) at LLNL [DTRA10027-10788]; Defense Threat Reduction Agency (DTRA) at AFIT [HDTRA1412237]; NNSA Office of Defense Nuclear Nonproliferation R&D of the U.S. Department of Energy [NA-22]; U.S. DOE by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work has been supported by the Defense Threat Reduction Agency (DTRA) under contract DTRA10027-10788 at LLNL and under contract HDTRA1412237 at AFIT. This work was supported by the NNSA Office of Defense Nuclear Nonproliferation R&D (NA-22) of the U.S. Department of Energy. This support does not constitute an express or implied endorsement on the part of the Government. This work was performed under the auspices of the U.S. DOE by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. NR 34 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PD FEB 14 PY 2017 VL 46 IS 6 BP 1770 EP 1778 DI 10.1039/c6dt04184a PG 9 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EN0BE UT WOS:000395674500007 PM 28074207 ER PT J AU Ge, J Roland, PJ Koirala, P Meng, WW Young, JL Petersen, R Deutsch, TG Teeter, G Ellingson, RJ Collins, RW Yant, YF AF Ge, Jie Roland, Paul J. Koirala, Prakash Meng, Weiwei Young, James L. Petersen, Reese Deutsch, Todd G. Teeter, Glenn Ellingson, Randy J. Collins, Robert W. Yant, Yanfa TI Employing Overlayers To Improve the Performance of Cu2BaSnS4 Thin Film based Photoelectrochemical Water Reduction Devices SO CHEMISTRY OF MATERIALS LA English DT Article ID BUFFER LAYER; ATOMIC LAYER; TANDEM CELL; SOLAR-CELLS; PHOTOCATHODE; PHOTOVOLTAICS; LUMINESCENCE; DEPENDENCE; CONVERSION; CHEMISTRY C1 [Ge, Jie; Roland, Paul J.; Koirala, Prakash; Meng, Weiwei; Ellingson, Randy J.; Collins, Robert W.; Yant, Yanfa] Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA. [Ge, Jie; Roland, Paul J.; Koirala, Prakash; Meng, Weiwei; Ellingson, Randy J.; Collins, Robert W.; Yant, Yanfa] Univ Toledo, Wright Ctr Photovolta Innovat & Commercializat, Toledo, OH 43606 USA. [Young, James L.; Petersen, Reese; Deutsch, Todd G.; Teeter, Glenn] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Ge, J; Yant, YF (reprint author), Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA.; Ge, J; Yant, YF (reprint author), Univ Toledo, Wright Ctr Photovolta Innovat & Commercializat, Toledo, OH 43606 USA. EM jie.ge@utoledo.edu; yanfa.yan@utoledo.edu FU National Science Foundation [CHE-1230246, DMR-1534686]; NSF [CBET-1433401]; National Science Foundation, Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET); U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internship (SULI) program FX The work was supported by the National Science Foundation under Contract No. CHE-1230246 and DMR-1534686. This paper presents results from an NSF project (Award No. CBET-1433401) competitively selected under the solicitation "NSF 14-15: NSF/DOE Partnership on Advanced Frontiers in Renewable Hydrogen Fuel Production via Solar Water Splitting Technologies", which was co-sponsored by the National Science Foundation, Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET), and the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office. This research also used the resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internship (SULI) program. Yue Yu and Zewen Xiao are thanked for their support in PEC tests of CBTS photoelectrodes and the calculation of CBTS dielectric functions, respectively. NR 37 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 14 PY 2017 VL 29 IS 3 BP 916 EP 920 DI 10.1021/acs.chemmater.6b03347 PG 5 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL9FA UT WOS:000394924100003 ER PT J AU Rimoldi, M Bernales, V Borycz, J Vjunov, A Gallington, LC Platero-Prats, AE Kim, IS Fulton, JL Martinson, ABF Lercher, JA Chapman, KW Cramer, CJ Gagliardi, L Hupp, JT Farha, OK AF Rimoldi, Martino Bernales, Varinia Borycz, Joshua Vjunov, Aleksei Gallington, Leighanne C. Platero-Prats, Ana E. Kim, I. S. Fulton, John L. Martinson, A. B. F. Lercher, Johannes A. Chapman, Karena W. Cramer, Christopher J. Gagliardi, Laura Hupp, Joseph T. Farha, Omar K. TI Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid SO CHEMISTRY OF MATERIALS LA English DT Article ID AL2O3 THIN-FILMS; GAMMA-ALUMINA; NMR-SPECTROSCOPY; DIMETHYLALUMINUM ISOPROPOXIDE; HYDROXYL-GROUPS; SURFACE; STATE; TRIMETHYLALUMINUM; NANOPARTICLES; DIFFRACTION AB NU-1000, a zirconium-based metal organic framework (MOF) featuring mesoporous channels, has been postsynthetically metalated via atomic layer deposition in a MOF (AIM) employing dimethylaluminum iso-propoxide ([(AlMe2OPd)-Pd-i](2), DMAI), a milder precursor than widely used trimethylaluminum (AIMe3, TMA). The aluminum-modified NU-1000 (Al-NU-1000) has been characterized with a comprehensive suite of techniques that points to the formation of aluminum oxide clusters well dispersed through the framework and stabilized by confinement within small pores intrinsic to the NU-1000 structure. Experimental evidence allows for identification of spectroscopic similarities between Al-NU-1000 and gamma-Al2O3. Density functional theory modeling provides structures and simulated spectra, the relevance of which can be assessed via comparison to experimental IR and EXAFS data. The catalytic performance of Al-NU-1000 has been benchmarked against gamma-Al2O3, with promising results in terms of selectivity. C1 [Rimoldi, Martino; Hupp, Joseph T.; Farha, Omar K.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Bernales, Varinia; Borycz, Joshua; Cramer, Christopher J.; Gagliardi, Laura] Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA. [Bernales, Varinia; Borycz, Joshua; Cramer, Christopher J.; Gagliardi, Laura] Univ Minnesota, Inst Supercomp, 207 Pleasant St SE, Minneapolis, MN 55455 USA. [Vjunov, Aleksei; Fulton, John L.; Lercher, Johannes A.] Pacific Northwest Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. [Gallington, Leighanne C.; Platero-Prats, Ana E.; Chapman, Karena W.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. [Kim, I. S.; Martinson, A. B. F.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Lercher, Johannes A.] Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85748 Garching, Germany. [Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Inst, Lichtenbergstr 4, D-85748 Garching, Germany. [Farha, Omar K.] King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 23218, Saudi Arabia. RP Hupp, JT; Farha, OK (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Gagliardi, L (reprint author), Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.; Gagliardi, L (reprint author), Univ Minnesota, Inst Supercomp, 207 Pleasant St SE, Minneapolis, MN 55455 USA.; Farha, OK (reprint author), King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 23218, Saudi Arabia. EM gagliard@umn.edu; j-hupp@northwestern.edu; o-farha@northwestern.edu RI Gallington, Leighanne/G-9341-2011; OI Gallington, Leighanne/0000-0002-0383-7522; Lercher, Johannes/0000-0002-2495-1404 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012702]; National Science Foundation (NSF) [DMR-0521267]; MRSEC (NSF) [DMR-1121262]; Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF) [NNCI-1542205]; International Institute for Nanotechnology (IIN); Keck Foundation; State of Illinois, through the IIN; U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences; DOE Office of Science [DE-AC02-06CH11357]; Swiss National Science Foundation; Ministry of Economy and Knowledge (Catalan Government) [BP-DGR 2014] FX This work was supported as part of the Inorganometallic Catalysis Design Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0012702. This work made use of the IMSERC facility supported by the National Science Foundation (NSF, DMR-0521267); the J.B. Cohen X-ray Diffraction Facility at the Materials Research Center of NU supported by the MRSEC (NSF, DMR-1121262); the EPIC facility of the NUANCE Center at NU, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF, NNCI-1542205); the International Institute for Nanotechnology (IIN); the Keck Foundation; and the State of Illinois, through the IIN. Metal analysis was performed at the NU Quantitative Bio-element Imaging Center. Gas flow reactions were performed at the NU CleanCat Core facility. A.V., J.L.F., and J.A.L. acknowledge the support by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Work done at Argonne was performed using the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Authors thank Dr. T. Huthwelker for support during Al XAFS measurements at the Swiss Light Source (PSI, Switzerland). M.R. was supported by the Swiss National Science Foundation with an "Early Postdoc.Mobility Fellowship". A.E.P.-P. acknowledges a Beatriu de Pinos fellowship (BP-DGR 2014) from the Ministry of Economy and Knowledge (Catalan Government). NR 74 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 14 PY 2017 VL 29 IS 3 BP 1058 EP 1068 DI 10.1021/acs.chemmater.6b03880 PG 11 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL9FA UT WOS:000394924100022 ER PT J AU Wu, QH Zhao, DL Yang, JH Sharapov, V Cai, Z Li, LW Zhang, N Neshchadin, A Chen, W Yu, LP AF Wu, Qinghe Zhao, Donglin Yang, Jinghui Sharapov, Valerii Cai, Zhengxu Li, Lianwei Zhang, Na Neshchadin, Andriy Chen, Wei Yu, Luping TI Propeller-Shaped Acceptors for High-Performance Non-Fullerene Solar Cells: Importance of the Rigidity of Molecular Geometry SO CHEMISTRY OF MATERIALS LA English DT Article ID ELECTRON-ACCEPTORS; ORGANIC PHOTOVOLTAICS; HIGH-EFFICIENCY; 3D STRUCTURE; RING-FUSION; PDI AB This paper describes the synthesis and application of beta TPB6 and beta TPB6-C as electron acceptors for organic solar cells. Compound beta TPB6 contains four covalently bonded PDIs with a BDT-Th core at the beta-position. The free rotation of PDIs renders beta TPB6 with varying molecular geometries. The cyclization of beta TPB6 yields beta TPB6-C with high rigidity of the molecular geometry and enlarged conjugated skeleton. The inverted solar cells based on beta TPB6-C and PTB7-Th as the donor polymer exhibited the highest efficiency of 7.69% with V-oc of 0.92 V, J(sc) of 14.9 mAcm(-2), and FF of 0.56, which is 31% higher than that for beta TPB6 based devices. The larger fraction of beta TPB6-C and PTB7-Th than that of beta TPB6:PTB7-Th in a blend film takes a face-on orientation packing pattern for pi-systems that benefits the charge transport and hence higher PCE value than that for beta TPB6:PTB7-Th. It was also foundthat a proper DIO:DPE additive further enhances this trend, which results in an increase of the PCE value for beta TPB6-C:PTB7-Th while decreasing the PCE value for beta TPB6:PTB7-Th. C1 [Wu, Qinghe; Zhao, Donglin; Yang, Jinghui; Sharapov, Valerii; Cai, Zhengxu; Li, Lianwei; Zhang, Na; Neshchadin, Andriy; Yu, Luping] Univ Chicago, Dept Chem, 929 E 57th St, Chicago, IL 60637 USA. [Wu, Qinghe; Zhao, Donglin; Yang, Jinghui; Sharapov, Valerii; Cai, Zhengxu; Li, Lianwei; Zhang, Na; Neshchadin, Andriy; Yu, Luping] Univ Chicago, James Franck Inst, 929 E 57th St, Chicago, IL 60637 USA. [Chen, Wei] Argonne Natl Lab, Div Mat Sci, 9700 Cass Ave, Lemont, IL 60439 USA. [Chen, Wei] Univ Chicago, Inst Mol Engn, 5747 South Ellis Ave, Chicago, IL 60637 USA. RP Yu, LP (reprint author), Univ Chicago, Dept Chem, 929 E 57th St, Chicago, IL 60637 USA.; Yu, LP (reprint author), Univ Chicago, James Franck Inst, 929 E 57th St, Chicago, IL 60637 USA. EM lupingyu@uchicago.edu RI Chen, Wei/G-6055-2011 OI Chen, Wei/0000-0001-8906-4278 FU U.S. National Science Foundation [NSF DMR-1263006]; NSF MRSEC program at the University of Chicago [DMR-0213745]; DOE via the ANSER Center, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001059]; NIST via CHIMAD program; U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was supported by a U.S. National Science Foundation grant (NSF DMR-1263006) and NSF MRSEC program at the University of Chicago (DMR-0213745), DOE via the ANSER Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under award number DE-SC0001059, and NIST via CHIMAD program. W.C. gratefully acknowledges financial support from the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. We also thank Joseph Strzalka and Zhang Jiang for the assistance with GIWAXS measurements. Use of the Advanced Photon Source (APS) at the Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 36 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 14 PY 2017 VL 29 IS 3 BP 1127 EP 1133 DI 10.1021/acs.chemmater.6b04287 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL9FA UT WOS:000394924100030 ER PT J AU Comes, RB Spurgeon, SR Kepaptsoglou, DM Engelhard, MH Perea, DE Kaspar, TC Ramasse, QM Sushko, PV Chambers, SA AF Comes, Ryan B. Spurgeon, Steven R. Kepaptsoglou, Despoina M. Engelhard, Mark H. Perea, Daniel E. Kaspar, Tiffany C. Ramasse, Quentin M. Sushko, Peter V. Chambers, Scott A. TI Probing the Origin of Interfacial Carriers in SrTiO3-LaCrO3 Superlattices SO CHEMISTRY OF MATERIALS LA English DT Article ID ROOM-TEMPERATURE FERROELECTRICITY; MOLECULAR-BEAM EPITAXY; AUGMENTED-WAVE METHOD; SRTIO3 THIN-FILMS; STOICHIOMETRY; REDUCTION; METALS; GROWTH; OXIDES AB Emergent phenomena at complex oxide interfaces could provide the basis for a wide variety of next generation devices, including photovoltaics and spintronics. To date, detailed characterization and computational modeling of interfacial defects, cation intermixing, and film stoichiometry have helped to explain many of the novel behaviors observed at a single heterojunction. Unfortunately, many of the techniques employed to characterize a single heterojunction are less effective for a superlattice made up of a repeating series of interfaces that induce collective interfacial phenomena throughout a film. These repeating interfaces present an untapped opportunity to introduce an additional degree of complexity, such as confined electric fields, that cannot be realized in a single heterojunction. In this work, we explore the properties of SrTiO3-LaCrO3 superlattices to understand the role of defects, including variations in cation stoichiometry of individual layers of the superlattice, intermixing across interfaces, and interfacial oxygen vacancies. Using X-ray photoelectron spectroscopy (XPS) and scanning transmission electron microscopy electron energy-loss spectroscopy (STEM-EELS), we quantify the stoichiometry of individual layers of the superlattice and determine the degree of intermixing in these materials. By comparing these results to both density functional theory (DFT) models and STEM-EELS measurements of the Ti and Cr valence in each layer of the superlattice, we correlate different types of defects with the associated materials properties of the superlattice. We show that a combination of ab initio modeling and complementary structural characterization methods can offer unique insight into structure property relationships in many oxide superlattice systems. C1 [Comes, Ryan B.; Spurgeon, Steven R.; Kaspar, Tiffany C.; Sushko, Peter V.; Chambers, Scott A.] Pacific Northwest Natl Lab, Phys & Comp Sci Directorate, Richland, WA 99352 USA. [Comes, Ryan B.; Spurgeon, Steven R.; Chambers, Scott A.] Auburn Univ, Dept Phys, Auburn, AL 36849 USA. [Comes, Ryan B.; Ramasse, Quentin M.] SuperSTEM, SciTech Daresbury Campus, Daresbury WA4 4AD, England. [Engelhard, Mark H.; Perea, Daniel E.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Comes, RB; Chambers, SA (reprint author), Pacific Northwest Natl Lab, Phys & Comp Sci Directorate, Richland, WA 99352 USA.; Comes, RB (reprint author), Auburn Univ, Dept Phys, Auburn, AL 36849 USA. EM ryan.comes@auburn.edu; sa.chambers@pnnl.gov OI Spurgeon, Steven/0000-0003-1218-839X FU Linus Pauling Distinguished Postdoctoral Fellowship at Pacific Northwest National Laboratory [PNNL LDRD PN13100/2581]; U.S. Department of Energy (DOE), Basic Energy Sciences (BES), Division of Materials Sciences and Engineering [10122]; LDRD Program at PNNL; Department of Energy's Office of Biological and Environmental Research; Engineering and Physical Sciences Research Council (EPSRC); European Union [312483 - ESTEEM2] FX R.B.C. was supported by the Linus Pauling Distinguished Postdoctoral Fellowship at Pacific Northwest National Laboratory (PNNL LDRD PN13100/2581). S.R.S. and S.A.C. were supported by the U.S. Department of Energy (DOE), Basic Energy Sciences (BES), Division of Materials Sciences and Engineering, under Award No. 10122. P.V.S. was supported by the LDRD Program at PNNL. A portion of this research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Electron microscopy was carried out in part at the SuperSTEM Laboratory, the U.K. National Facility for Aberration-Corrected STEM, which is supported by the Engineering and Physical Sciences Research Council (EPSRC). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 - ESTEEM2 (Integrated Infrastructure Initiative-I3). NR 43 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 14 PY 2017 VL 29 IS 3 BP 1147 EP 1155 DI 10.1021/acs.chemmater.6b04329 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL9FA UT WOS:000394924100032 ER PT J AU Brawand, NP Goldey, MB Voros, M Galli, G AF Brawand, Nicholas P. Goldey, Matthew B. Voros, Marton Galli, Giulia TI Defect States and Charge Transport in Quantum Dot Solids SO CHEMISTRY OF MATERIALS LA English DT Article ID DENSITY-FUNCTIONAL THEORY; ASSISTED ELECTRON-TRANSFER; SILICON NANOCRYSTALS; AB-INITIO; MOLECULAR-DYNAMICS; SURFACE-CHEMISTRY; SI/SIO2 INTERFACE; SPIN-RESONANCE; HOPPING MODELS; SOLAR-CELLS AB Defects at the surface of semiconductor quantum dots (QDs) give rise to electronic states within the gap, which are detrimental to charge transport properties of QD devices. We investigated charge transport in silicon quantum dots with deep and shallow defect levels, using ab initio calculations and constrained density functional theory. We found that shallow defects may be more detrimental to charge transport than deep ones, with associated transfer rates differing by up to 5 orders of magnitude for the small dots (1-2 nm) considered here. Hence, our results indicate that the common assumption, that the ability of defects to trap charges is determined by their position in the energy gap of the QD, is too simplistic, and our findings call for a reassessment of the role played by shallow defects in QD devices. Overall, our results highlight the key importance of taking into account the atomistic structural properties of QD surfaces when investigating transport properties. C1 [Brawand, Nicholas P.; Goldey, Matthew B.; Galli, Giulia] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Voros, Marton; Galli, Giulia] Argonne Natl Lab, Lemont, IL 60439 USA. RP Brawand, NP; Goldey, MB; Galli, G (reprint author), Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.; Voros, M; Galli, G (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA. EM nicholasbrawand@gmail.com; mgoldey@uchicago.edu; mvoros@anl.gov; gagalli@uchicago.edu FU Center for Hierarchical Materials Design (CHiMaD) from the U.S. Department of Commerce, National Institute of Standards and Technology [70NANB14H012]; Center for Advanced Solar Photophysics, an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; Laboratory Directed Research and Development (LDRD) from Argonne National Laboratory by U.S. DOE [DE-AC02-06CH11357]; DOE Office of Science User Facility [DE-AC02-06CH11357]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX We acknowledge support from the Center for Hierarchical Materials Design (CHiMaD) from the U.S. Department of Commerce, National Institute of Standards and Technology award 70NANB14H012 (M.B.G.); the Center for Advanced Solar Photophysics, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (N.P.B.); the Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory, provided by the Director, Office of Science, of the U.S. DOE under Contract No. DE-AC02-06CH11357 (M.V.). Computational resources were provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program and the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. Further resources were provided by the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Additionally, resources and computer time from the University of Chicago Research Computing Center were used in part of this research. We thank A. Gaiduk, F. Giberti, and A. Greenwood for helpful discussions. NR 102 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 14 PY 2017 VL 29 IS 3 BP 1255 EP 1262 DI 10.1021/acs.chemmater.6b04631 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL9FA UT WOS:000394924100044 ER PT J AU Sanjeewa, LD McGuire, MA McMillen, CD Garlea, VO Kolis, JW AF Sanjeewa, Liurukara D. McGuire, Michael A. McMillen, Colin D. Garlea, Vasile O. Kolis, Joseph W. TI Polar Materials with Isolated V4+ S=1/2 Triangles: NaSr2V3O3(Ge4O13)Cl and KSr2V3O3(Ge4O13)Cl SO CHEMISTRY OF MATERIALS LA English DT Article ID BOND-VALENCE PARAMETERS; SINGLE-CRYSTAL GROWTH; HYDROTHERMAL SYNTHESIS; MAGNETIC-PROPERTIES; SPIN FRUSTRATION; STRUCTURAL-CHARACTERIZATION; VANADIUM-OXIDES; OPEN FRAMEWORKS; SALT-INCLUSION; MULTIFERROICS AB Crystals of ASr(2)V(3)O(3)(Ge4O13)Cl, A = Na, K, were synthesized from high-temperature hydrothermal brines, and their structure and magnetic properties were investigated. These materials present a unique combination of a salt inclusion lattice, a polar crystal structure, and isolated V4+ (S = 1/2) trimer magnetic clusters. The structures consist of a trimeric V3O13 unit based on V4+ (S = 1/2), having rigorous 3-fold symmetry with a short V-V separation of 3.325(3) angstrom. The trinuclear V4+ units are formed by three edge shared VO6 octahedra sharing a central mu(3)-oxygen atom, which also imparts a polar sense on the structure. The V3O13 units are isolated from one another by tetranuclear Ge4O13 units, which are similarly arranged in a polar fashion, providing a unique opportunity to study the magnetic behavior of this triangular d(1) system as a discrete unit. Magnetization measurements indicate spin-1/2 per V atom at high temperature, and spin-1/2 per V-3 trimer at low temperature, where two V moments in each triangle are antiferromagnetically aligned and the third remains paramagnetic. The crossover between these two behaviors occurs between 20 and 100 K and is well-described by a model incorporating strong antiferromagnetic intra-trimer interactions and weak but nonzero inter-trimer interactions. More broadly, the study highlights the ability to obtain new materials with interesting structure-property relationships via chemistry involving unconventional solvents and reaction conditions. C1 [Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.] Clemson Univ, Dept Chem, Clemson, SC 29634 USA. [Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.] Clemson Univ, Ctr Opt Mat Sci & Engn Technol COMSET, Clemson, SC 29634 USA. [McGuire, Michael A.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Garlea, Vasile O.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Kolis, JW (reprint author), Clemson Univ, Dept Chem, Clemson, SC 29634 USA.; Kolis, JW (reprint author), Clemson Univ, Ctr Opt Mat Sci & Engn Technol COMSET, Clemson, SC 29634 USA. RI McGuire, Michael/B-5453-2009 OI McGuire, Michael/0000-0003-1762-9406 FU National Science Foundation [DMR-1410727]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX We thank the National Science Foundation (Grant No. DMR-1410727) for financial support. Work at Oak Ridge National Laboratory was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division (magnetic measurements and analysis, M.A.M.). NR 62 TC 0 Z9 0 U1 7 U2 7 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 14 PY 2017 VL 29 IS 3 BP 1404 EP 1412 DI 10.1021/acs.chemmater.6b05320 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL9FA UT WOS:000394924100061 ER PT J AU Yu, C Fu, JJ Muzzio, M Shen, TL Su, D Zhu, JJ Sun, SH AF Yu, Chao Fu, Jiaju Muzzio, Michelle Shen, Tunli Su, Dong Zhu, Junjie Sun, Shouheng TI CuNi Nanoparticles Assembled on Graphene for Catalytic Methanolysis of Ammonia Borane and Hydrogenation of Nitro/Nitrile Compounds SO CHEMISTRY OF MATERIALS LA English DT Article ID ALLOY NANOPARTICLES; HYDROLYTIC DEHYDROGENATION; SELECTIVE HYDROGENATION; THERMAL-DECOMPOSITION; NITROARENE REDUCTION; METAL NANOPARTICLES; EFFICIENT CATALYSTS; OXYGEN; COPPER; OXIDE AB We report a solution-phase synthesis of 16 nm CuNi nanoparticles (NPs) with the Cu/Ni composition control. These NPs are assembled on graphene (G) and show Cu/Ni composition dependent catalysis for methanolysis of ammonia borane (AB) and hydrogenation of aromatic nitro (nitrile) compounds to primary amines in methanol at room temperature. Among five different CuNi NPs studied, the G-Cu36Ni64 NPs are the best catalyst for both AB methanolysis (turnover frequency (TOF) of 49.1 mol(H2) mol(CuNi)(-1) min(-1) and an activation energy (E-a) of 24.4 kJ/mol) and hydrogenation reactions (conversion yield of >97%). The G-CuNi compound represents a unique noble-metal-free catalyst for hydrogenation reactions in a green environment without using pure hydrogen. C1 [Yu, Chao; Muzzio, Michelle; Shen, Tunli; Sun, Shouheng] Brown Univ, Dept Chem, Providence, RI 02912 USA. [Fu, Jiaju; Zhu, Junjie] Nanjing Univ, Sch Chem & Chem Engn, Collaborat Innovat Ctr Chem Life Sci, State Key Lab Analyt Chem Life Sci, Nanjing 210093, Jiangsu, Peoples R China. [Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Sun, SH (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA. EM ssun@brown.edu FU U.S. Army Research Laboratory; U.S. Army Research Office [W911NF-18-1-0147]; Strem Chemicals; China Scholarship Council; National Science Foundation [1644760]; U.S. Department of Energy (DOE), Office of Basic Energy Science [DE-SC0012704] FX The work was supported in part by the U.S. Army Research Laboratory and the U.S. Army Research Office under Grant No. W911NF-18-1-0147 on "New Composite Catalysts Based on Nitrogen-Doped Graphene and Nanoparticles for Advanced Electrocatalysis", and by Strem Chemicals. J.F. thanks the support from the China Scholarship Council. M.M. is supported by the National Science Foundation Graduate Research Fellowship, under Grant No. 1644760. Part of the electron microscopy work was performed at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Science, under Contract No. DE-SC0012704. NR 67 TC 0 Z9 0 U1 11 U2 11 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD FEB 14 PY 2017 VL 29 IS 3 BP 1413 EP 1418 DI 10.1021/acs.chemmater.6b05364 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EL9FA UT WOS:000394924100062 ER PT J AU de Vries, RP Riley, R Wiebenga, A Aguilar-Osorio, G Amillis, S Uchima, CA Anderluh, G Asadollahi, M Askin, M Barry, K Battaglia, E Bayram, O Benocci, T Braus-Stromeyer, SA Caldana, C Canovas, D Cerqueira, GC Chen, FS Chen, WP Choi, C Clum, A dos Santos, RAC Damasio, ARD Diallinas, G Emri, T Fekete, E Flipphi, M Freyberg, S Gallo, A Gournas, C Habgood, R Hainaut, M Harispe, ML Henrissat, B Hilden, KS Hope, R Hossain, A Karabika, E Karaffa, L Karanyi, Z Krasevec, N Kuo, A Kusch, H LaButti, K Lagendijk, EL Lapidus, A Levasseur, A Lindquist, E Lipzen, A Logrieco, AF MacCabe, A Makela, MR Malavazi, I Melin, P Meyer, V Mielnichuk, N Miskei, M Molnar, AP Mule, G Ngan, CY Orejas, M Orosz, E Ouedraogo, JP Overkamp, KM Park, HS Perrone, G Piumi, F Punt, PJ Ram, AFJ Ramon, A Rauscher, S Record, E Riano-Pachon, DM Robert, V Rohrig, J Ruller, R Salamov, A Salih, NS Samson, RA Sandor, E Sanguinetti, M Schutze, T Sepcic, K Shelest, E Sherlock, G Sophianopoulou, V Squina, F Sun, H Susca, A Todd, RB Tsang, A Unkles, SE van de Wiele, N van Rossen-Uffink, D Oliveira, JVD Vesth, TC Visser, J Yu, JH Zhou, MM Andersen, MR Archer, DB Baker, SE Benoit, I Brakhage, AA Braus, GH Fischer, R Frisvad, JC Goldman, GH Houbraken, J Oakley, B Pocsi, I Scazzocchio, C Seiboth, B vanKuyk, PA Wortman, J Dyer, PS Grigoriev, IV AF de Vries, Ronald P. Riley, Robert Wiebenga, Ad Aguilar-Osorio, Guillermo Amillis, Sotiris Uchima, Cristiane Akemi Anderluh, Gregor Asadollahi, Mojtaba Askin, Marion Barry, Kerrie Battaglia, Evy Bayram, Ozgur Benocci, Tiziano Braus-Stromeyer, Susanna A. Caldana, Camila Canovas, David Cerqueira, Gustavo C. Chen, Fusheng Chen, Wanping Choi, Cindy Clum, Alicia Correa dos Santos, Renato Augusto de Lima Damasio, Andre Ricardo Diallinas, George Emri, Tamas Fekete, Erzsebet Flipphi, Michel Freyberg, Susanne Gallo, Antonia Gournas, Christos Habgood, Rob Hainaut, Matthieu Laura Harispe, Maria Henrissat, Bernard Hilden, Kristiina S. Hope, Ryan Hossain, Abeer Karabika, Eugenia Karaffa, Levente Karanyi, Zsolt Krasevec, Nada Kuo, Alan Kusch, Harald LaButti, Kurt Lagendijk, Ellen L. Lapidus, Alla Levasseur, Anthony Lindquist, Erika Lipzen, Anna Logrieco, Antonio F. MacCabe, Andrew Makela, Miia R. Malavazi, Iran Melin, Petter Meyer, Vera Mielnichuk, Natalia Miskei, Marton Molnar, Akos P. Mule, Giuseppina Ngan, Chew Yee Orejas, Margarita Orosz, Erzsebet Ouedraogo, Jean Paul Overkamp, Karin M. Park, Hee-Soo Perrone, Giancarlo Piumi, Francois Punt, Peter J. Ram, Arthur F. J. Ramon, Ana Rauscher, Stefan Record, Eric Riano-Pachon, Diego Mauricio Robert, Vincent Roehrig, Julian Ruller, Roberto Salamov, Asaf Salih, Nadhira S. Samson, Rob A. Sandor, Erzsebet Sanguinetti, Manuel Schutze, Tabea Sepcic, Kristina Shelest, Ekaterina Sherlock, Gavin Sophianopoulou, Vicky Squina, FabioM. Sun, Hui Susca, Antonia Todd, Richard B. Tsang, Adrian Unkles, Shiela E. van de Wiele, Nathalie van Rossen-Uffink, Diana de Castro Oliveira, Juliana Velasco Vesth, Tammi C. Visser, Jaap Yu, Jae-Hyuk Zhou, Miaomiao Andersen, Mikael R. Archer, David B. Baker, Scott E. Benoit, Isabelle Brakhage, Axel A. Braus, Gerhard H. Fischer, Reinhard Frisvad, Jens C. Goldman, Gustavo H. Houbraken, Jos Oakley, Berl Pocsi, Istvan Scazzocchio, Claudio Seiboth, Bernhard vanKuyk, Patricia A. Wortman, Jennifer Dyer, Paul S. Grigoriev, Igor V. TI Comparative genomics reveals high biological diversity and specific adaptations in the industrially and medically important fungal genus Aspergillus SO GENOME BIOLOGY LA English DT Article DE Aspergillus; Genome sequencing; Comparative genomics; Fungal biology ID AFFINITY NITRATE TRANSPORTER; AMINO-ACID TRANSPORTERS; CYTOSINE METHYLTRANSFERASE HOMOLOG; MULTIPLE SEQUENCE ALIGNMENT; SACCHAROMYCES-CEREVISIAE; NEUROSPORA-CRASSA; BIOSYNTHETIC-PATHWAY; FILAMENTOUS FUNGI; NITRIC-OXIDE; G-PROTEIN AB Background: The fungal genus Aspergillus is of critical importance to humankind. Species include those with industrial applications, important pathogens of humans, animals and crops, a source of potent carcinogenic contaminants of food, and an important genetic model. The genome sequences of eight aspergilli have already been explored to investigate aspects of fungal biology, raising questions about evolution and specialization within this genus. Results: We have generated genome sequences for ten novel, highly diverse Aspergillus species and compared these in detail to sister and more distant genera. Comparative studies of key aspects of fungal biology, including primary and secondary metabolism, stress response, biomass degradation, and signal transduction, revealed both conservation and diversity among the species. Observed genomic differences were validated with experimental studies. This revealed several highlights, such as the potential for sex in asexual species, organic acid production genes being a key feature of black aspergilli, alternative approaches for degrading plant biomass, and indications for the genetic basis of stress response. A genome-wide phylogenetic analysis demonstrated in detail the relationship of the newly genome sequenced species with other aspergilli. Conclusions: Many aspects of biological differences between fungal species cannot be explained by current knowledge obtained from genome sequences. The comparative genomics and experimental study, presented here, allows for the first time a genus-wide view of the biological diversity of the aspergilli and in many, but not all, cases linked genome differences to phenotype. Insights gained could be exploited for biotechnological and medical applications of fungi. C1 [de Vries, Ronald P.; Wiebenga, Ad; Battaglia, Evy; Benocci, Tiziano; Orosz, Erzsebet; Robert, Vincent; Samson, Rob A.; van de Wiele, Nathalie; Visser, Jaap; Zhou, Miaomiao; Benoit, Isabelle; Houbraken, Jos; vanKuyk, Patricia A.] Westerdijk Fungal Biodivers Inst, Uppsalalaan 8, NL-3584 CT Utrecht, Netherlands. [de Vries, Ronald P.; Wiebenga, Ad; Battaglia, Evy; Benocci, Tiziano; Zhou, Miaomiao; Benoit, Isabelle] Univ Utrecht, Fungal Mol Physiol, Uppsalalaan 8, NL-3584 CT Utrecht, Netherlands. [Riley, Robert; Barry, Kerrie; Choi, Cindy; Clum, Alicia; Kuo, Alan; LaButti, Kurt; Lapidus, Alla; Lindquist, Erika; Lipzen, Anna; Ngan, Chew Yee; Salamov, Asaf; Grigoriev, Igor V.] Joint Genome Inst, US Dept Energy, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA. [Aguilar-Osorio, Guillermo] Univ Nacl Autonoma Mexico, Fac Chem, Dept Food Sci & Biotechnol, Mexico City 04510, DF, Mexico. [Amillis, Sotiris; Diallinas, George] Univ Athens, Dept Biol, Athens 15781, Greece. [Uchima, Cristiane Akemi; Caldana, Camila; Correa dos Santos, Renato Augusto; de Lima Damasio, Andre Ricardo; Riano-Pachon, Diego Mauricio; Ruller, Roberto; Squina, FabioM.; de Castro Oliveira, Juliana Velasco] Ctr Nacl Pesquisa Energia & Mat CNPEM, Lab Nacl Ciencia & Tecnol Bioetanol CTBE, Caixa Postal 6192, BR-13083970 Sao Paulo, Brazil. [Anderluh, Gregor; Krasevec, Nada] Natl Inst Chem, Lab Mol Biol & Nanobiotechnol, Hajdrihova 19, Ljubljana 1000, Slovenia. [Asadollahi, Mojtaba; Fekete, Erzsebet; Flipphi, Michel; Karaffa, Levente; Molnar, Akos P.] Univ Debrecen, Fac Sci & Technol, Dept Biochem Engn, H-4032 Debrecen, Hungary. [Askin, Marion; Lagendijk, Ellen L.; Ouedraogo, Jean Paul; Punt, Peter J.; Ram, Arthur F. J.; Schutze, Tabea; van Rossen-Uffink, Diana; vanKuyk, Patricia A.] Leiden Univ, Inst Biol Leiden, Mol Microbiol & Biotechnol, Sylviusweg 72, NL-2333 BE Leiden, Netherlands. [Bayram, Ozgur; Braus-Stromeyer, Susanna A.; Freyberg, Susanne; Kusch, Harald; Braus, Gerhard H.] Georg August Univ, Inst Microbiol & Genet, Dept Mol Microbiol & Genet, Grisebachstr 8, D-37077 Gottingen, Germany. [Bayram, Ozgur] Maynooth Univ, Dept Biol, Maynooth, Kildare, Ireland. [Caldana, Camila] Brazilian Bioethanol Sci & Technol Lab, Max Planck Partner Grp, BR-13083100 Campinas, SP, Brazil. [Canovas, David; Mielnichuk, Natalia] Univ Seville, Fac Biol, Dept Genet, Avda Reina Mercedes 6, E-41012 Seville, Spain. [Canovas, David] Univ Nat Resources & Life Sci BOKU Vienna, Dept Appl Genet & Cell Biol, Fungal Genet & Genom Unit, Vienna, Austria. [Cerqueira, Gustavo C.] Broad Inst Harvard & MIT, 75 Ames St, Cambridge, MA 02142 USA. [Chen, Fusheng; Chen, Wanping] Huazhong Agr Univ, Coll Food Sci & Technol, Wuhan 430070, Peoples R China. [de Lima Damasio, Andre Ricardo] Univ Estadual Campinas, Inst Biol, Dept Biochem & Tissue Biol, BR-13083862 Campinas, SP, Brazil. [Emri, Tamas; Miskei, Marton; Orosz, Erzsebet; Pocsi, Istvan] Univ Debrecen, Fac Sci & Technol, Dept Biotechnol & Microbiol, Egyet Ter 1, H-4032 Debrecen, Hungary. [Gallo, Antonia] Natl Res Council CNR, Inst Sci Food Prod ISPA, Via Prov Lecce Monteroni, I-73100 Lecce, Italy. [Gournas, Christos; Sophianopoulou, Vicky] Microbial Mol Genet Lab, Inst Biosci & Applicat, Natl Ctr Sci Res Demokritos, Athens, Greece. [Habgood, Rob; Hope, Ryan; Salih, Nadhira S.; Archer, David B.; Dyer, Paul S.] Univ Nottingham, Sch Life Sci, Univ Pk, Nottingham NG7 2RD, England. [Hainaut, Matthieu; Henrissat, Bernard] Aix Marseille Univ, CNRS, Marseille, France. [Laura Harispe, Maria] Inst Pasteur Montevideo, Unidad Mixta INIA IPMont, Mataojo 2020,CP11400, Montevideo, Uruguay. [Henrissat, Bernard] INRA, USC AFMB 1408, F-13288 Marseille, France. [Henrissat, Bernard] King Abdulaziz Univ, Dept Biol Sci, Jeddah, Saudi Arabia. [Hilden, Kristiina S.; Makela, Miia R.] Univ Helsinki, Dept Food & Environm Sci, Viikinkaari 9, Helsinki, Finland. [Hossain, Abeer; Overkamp, Karin M.; Punt, Peter J.] Dutch DNA Biotech BV, Utrechtseweg 48, NL-3703 AJ Zeist, Netherlands. [Hossain, Abeer] Univ Amsterdam, Swammerdam Inst Life Sci, Amsterdam, Netherlands. [Karabika, Eugenia; Unkles, Shiela E.] Univ St Andrews, Sch Biol, St Andrews KY16 9TH, Fife, Scotland. [Karanyi, Zsolt] Univ Debrecen, Fac Med, Dept Med, Nagyerdei Krt 98, H-4032 Debrecen, Hungary. [Kusch, Harald] Univ Med Ctr, Dept Med Informat, Robert Koch Str 40, D-37075 Gottingen, Germany. [Kusch, Harald] Univ Med Gottingen, Dept Mol Biol, Humboldtallee 23, D-37073 Gottingen, Germany. [Levasseur, Anthony; Piumi, Francois; Record, Eric] Aix Marseille Univ, INRA, BBF Biodivers & Biotechnol Fong, Marseille, France. [Logrieco, Antonio F.; Mule, Giuseppina; Perrone, Giancarlo; Susca, Antonia] CNR, Inst Sci Food Prod, Via Amendola 122-O, I-70126 Bari, Italy. [MacCabe, Andrew; Orejas, Margarita] CSIC, Dept Biotecnol, Inst Agroquim & Tecnol Alimentos, Valencia, Spain. [Malavazi, Iran] Univ Fed Sao Carlos, Ctr Ciencias Biol & Saude, Dept Genet & Evolucao, Sao Paulo, Brazil. [Melin, Petter] Swedish Univ Agr Sci, Dept Microbiol, Uppsala BioCtr, POB 7025750 07, Uppsala, Sweden. [Meyer, Vera] Berlin Univ Technol, Dept Appl & Mol Microbiol, Inst Biotechnol, Gustav Meyer Allee 25, D-13355 Berlin, Germany. [Miskei, Marton] Univ Debrecen, Dept Biochem & Mol Biol, Lab Prot Dynam, MTA DE Momentum, Nagyerdei Krt 98, H-4032 Debrecen, Hungary. [Park, Hee-Soo] Kyungpook Natl Univ, Sch Food Sci & Biotechnol, Taegu 702701, South Korea. [Ramon, Ana; Sanguinetti, Manuel] Univ Republica, Fac Ciencias, Dept Biol Celular & Mol, Secc Bioquim, Montevideo, Uruguay. [Rauscher, Stefan; Roehrig, Julian; Fischer, Reinhard] Karlsruhe Inst Technol, Inst Appl Biosci, Dept Microbiol, Hertzstr 16, D-76187 Karlsruhe, Germany. [Salih, Nadhira S.] Univ Sulaimani, Sch Sci, Dept Biol, Al Sulaymaneyah, Iraq. [Sandor, Erzsebet] Univ Debrecen, Fac Agr & Food Sci & Environm Management, Inst Food Sci, H-4032 Debrecen, Hungary. [Sepcic, Kristina] Univ Ljubljana, Dept Biol, Biotech Fac, Jamnikarjeva 101, Ljubljana 1000, Slovenia. [Shelest, Ekaterina] Hans Knoell Inst, Leibniz Inst Nat Prod Res & Infect Biol, Syst Biol Bioinformat Grp, Beutenbergstr 11a, D-07745 Jena, Germany. [Sherlock, Gavin] Stanford Univ, Dept Genet, Stanford, CA 94305 USA. [Todd, Richard B.] Kansas State Univ, Dept Plant Pathol, Manhattan, KS 66506 USA. [Tsang, Adrian] Concordia Univ, Ctr Struct & Funct Genom, 7141 Sherbrooke St West, Montreal, PQ H4B 1R6, Canada. [Vesth, Tammi C.; Andersen, Mikael R.; Frisvad, Jens C.] Tech Univ Denmark, Dept Biotechnol & Biomed, Soltofts Plads 223, DK-2800 Lyngby, Denmark. [Yu, Jae-Hyuk] Univ Wisconsin, Dept Bacteriol, 1550 Linden Dr, Madison, WI 53706 USA. [Yu, Jae-Hyuk] Univ Wisconsin, Dept Genet, 1550 Linden Dr, Madison, WI 53706 USA. [Baker, Scott E.] Pacific NW Natl Lab, Fungal Biotechnol Team, Richland, WA 99352 USA. [Brakhage, Axel A.] Univ Jena, Dept Mol & Appl Microbiol, Leibniz Inst Nat Prod Res & Infect Biol, Hans Knoell Inst, Beutenbergstr 11a, D-07745 Jena, Germany. [Brakhage, Axel A.] Univ Jena, Dept Mol & Appl Microbiol, Inst Microbiol, Beutenbergstr 11a, D-07745 Jena, Germany. [Goldman, Gustavo H.] Univ Sao Paulo, Fac Ciencias Farmaceut Ribeirao Preto, Av Cafe S-N, BR-14040903 Ribeirao Preto, SP, Brazil. [Oakley, Berl] Univ Kansas, Dept Mol Biosci, Lawrence, KS 66045 USA. [Scazzocchio, Claudio] Univ London Imperial Coll Sci Technol & Med, Dept Microbiol, London SW7 2AZ, England. [Scazzocchio, Claudio] Univ Paris 11, Univ Paris Saclay, CNRS, CEA,Inst Integrat Biol Cell I2BC, F-91198 Gif Sur Yvette, France. [Seiboth, Bernhard] TU Wien, Inst Chem Engn, Res Div Biochem Technol, Gumpendorferstr 1a, A-1060 Vienna, Austria. [Wortman, Jennifer] Broad Inst, 415 Main St, Cambridge, MA 02142 USA. [Uchima, Cristiane Akemi] VTT Brasil, Alameda Inaja 123, BR-06460055 Sao Paulo, Brazil. [Askin, Marion] CSIRO Publishing, Unipk,Bldg 1 Level 1,195 Wellington Rd, Clayton, Vic 3168, Australia. [Gournas, Christos] Univ Libre Bruxelles, Inst Mol Biol & Med, Brussels, Belgium. [Laura Harispe, Maria] Consejo Formac & Educ, ANEP, Inst Profesores Artigas, CP 11800Av Libertador 2025, Montevideo, Uruguay. [Karabika, Eugenia] Univ Ioannina, Dept Chem, Ioannina 45110, Greece. [Lapidus, Alla] St Petersburg State Univ, Ctr Algorithm Biotechnol, St Petersburg, Russia. [Levasseur, Anthony] Aix Marseille Univ, AP HP,Fac Med, Unite Rech Malad Infectieuses & Trop Emergentes,P, UM63,CNRS 7278,IRD 198,INSERM,U1095,IHU Mediterra, 27 Bd Jean Moulin, F-13005 Marseille, France. [Melin, Petter] Swedish Chem Agcy, Box 2172 13, Sundbyberg, Sweden. [Mielnichuk, Natalia] Consejo Nacl Invest Cient & Tecn, Inst Ciencia & Tecnol Dr Cesar Milstein, Fdn Pablo Cassara, Saladillo 2468,C1440FFX, Buenos Aires, DF, Argentina. [Ouedraogo, Jean Paul] Concordia Univ, Ctr Struct & Funct Genom, 7141 Sherbrooke St W, Montreal, PQ H4B 1R6, Canada. [Piumi, Francois] INRA, UMR1198 Biol Dev & Reprod Domaine Vilvert, F-78352 Jouy En Josas, France. [Schutze, Tabea] Berlin Univ Technol, Dept Appl & Mol Microbiol, Inst Biotechnol, Gustav Meyer Allee 25, D-13355 Berlin, Germany. [van Rossen-Uffink, Diana] BaseClear BV, Einsteinweg 5, NL-2333 CC Leiden, Netherlands. [Wortman, Jennifer] Seres Therapeut, 200 Sidney St, Cambridge, MA 02139 USA. [Benoit, Isabelle] Concordia Univ, Ctr Funct & Struct Genom, Dept Biol, 7141 Sherbrooke St W, Montreal, PQ H4B 1R6, Canada. RP de Vries, RP (reprint author), Westerdijk Fungal Biodivers Inst, Uppsalalaan 8, NL-3584 CT Utrecht, Netherlands.; de Vries, RP (reprint author), Univ Utrecht, Fungal Mol Physiol, Uppsalalaan 8, NL-3584 CT Utrecht, Netherlands. EM r.devries@cbs.knaw.nl RI Squina, Fabio/J-8130-2012; Fac Sci, KAU, Biol Sci Dept/L-4228-2013; Andersen, Mikael/F-9377-2013; Lapidus, Alla/I-4348-2013; OI Andersen, Mikael/0000-0003-4794-6808; Lapidus, Alla/0000-0003-0427-8731; Riano Pachon, Diego Mauricio/0000-0001-9803-3465; Mule, Giuseppina/0000-0002-9094-1888 FU Hungarian Scientific Research Fund [K100464, NN116519, TAMOP 4.2.1./B-09/1/KONV-2010-0007, SROP-4.2.2.B-15/1/KONV-2015-001]; European Union; European Social Fund; Campus Hungary Programme scholarship; Federal Ministery of Education and Research (BMBF) BioFung; Deutsche Forschungsgemeinschaft (DFG); Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Major Program of National Natural Science Foundation of China [31330059]; National Natural Science Foundation of China [31601446]; Fundamental Research Funds for the Central Universities [2662014BQ051, 2662015QC003]; Dutch Technology Foundation STW; Applied Science division of NWO; Technology Program of the Ministry of Economic Affairs [UGC 14270]; Netherlands Technology Foundation FTW [LGC 7393]; FWF [M01693-B22]; Intelligent Synthetic Biology Center of Global Frontier Project [(2011-0031955]; Science Foundation Ireland [13/CDA/2142]; Kurdistan Regional Government of Iraq; National Research Foundation of Korea (NRF) grant [2016010945]; Intelligent Synthetic Biology Center of Global Frontier Project - Ministry of Science, ICT and Future Planning [2011-0031955]; British Mycological Society; Biotechnology and Biological Sciences Research Council (UK); CRC 1127 ChemBioSys by Deutsche Forschungsgemeinschaft (DFG); CRC-Transregio FungiNet by Deutsche Forschungsgemeinschaft (DFG); Agilent Technologies (Agilent Thought Leader Award) [2871]; Novo Nordisk Foundation [NNF 13OC0005201]; Boyai Janos Research Fellowship; MINECO/FEDER [AGL2011-29925, AGL2015-66131-AGL2015-66131-C2-2-R]; Irving S. Johnson fund of the Kansas University endowment; FAPESP (The State of Sao Paulo Research Foundation) [2014/06923-6, 2012/20549-4, 2011/08945-9, 2014/11766-7, 2012/19040-0, 2014/10351-8]; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP); Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) [310186/2014-5, 442333/2014-5, 441912/2014-1]; Direccion General de Apoyo al Personal Academico, UNAM [IN225710, IN219813]; Slovenian Research Agency [P1-0207, P1-0391, J4-7162]; Villium Foundation [VKR023437]; Deutsche Forschungsgemeinschaft [BR1502/11-2, FOR1334/2]; St. Petersburg State University, St. Petersburg, Russia [15.61.951.2015]; Ministry of Education, Science and Technology FX Members of the University of Debrecen were supported financially by the Hungarian Scientific Research Fund (grant K100464 to IP) as well as by the TAMOP 4.2.1./B-09/1/KONV-2010-0007 and SROP-4.2.2.B-15/1/KONV-2015-001 projects, which were supported by the European Union, co-financed by the European Social Fund. EO was a recipient of a Campus Hungary Programme scholarship to the CBS-KNAW Fungal Biodiversity Centre. The authors aknowledge support from the Federal Ministery of Education and Research (BMBF) BioFung and the Deutsche Forschungsgemeinschaft (DFG) to GB, ES, and AAB. The work conducted by the U.S. Department of Energy Joint Genome Institute is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. FC was supported by the Major Program of National Natural Science Foundation of China (No. 31330059). WC was supported by the National Natural Science Foundation of China (No. 31601446) and the Fundamental Research Funds for the Central Universities (Nos. 2662014BQ051 and 2662015QC003). TB and IB were supported by grants of the Dutch Technology Foundation STW, Applied Science division of NWO, and the Technology Program of the Ministry of Economic Affairs UGC 14270 to RPdV. PAvK, MaA, and DvRU were supported by the Netherlands Technology Foundation STW (LGC 7393). We acknowledge financial support from the FWF (M01693-B22) to DCa. This work was in part supported by the Intelligent Synthetic Biology Center of Global Frontier Project (2011-0031955) funded by the Ministry of Education, Science and Technology grants to JHY and Science Foundation Ireland 13/CDA/2142 to OB. NS was supported by a scholarship from the Kurdistan Regional Government of Iraq. HSP was supported by the National Research Foundation of Korea (NRF) grant founded by the Korean Government (no. 2016010945).; The work at UW-Madison (JHY) was supported by the Intelligent Synthetic Biology Center of Global Frontier Project (2011-0031955) funded by the Ministry of Science, ICT and Future Planning.; PSD, RH, and RH were supported by the British Mycological Society and the Biotechnology and Biological Sciences Research Council (UK). ES and AAB were supported by CRC 1127 ChemBioSys and CRC-Transregio FungiNet by Deutsche Forschungsgemeinschaft (DFG). JCF was supported by Agilent Technologies (Agilent Thought Leader Award #2871) and the Novo Nordisk Foundation (Grant NNF 13OC0005201). LK was supported by the Hungarian Scientific Research Fund (NN116519) and a Boyai Janos Research Fellowship. The sugar transporter analysis was supported by grants AGL2011-29925 and AGL2015-66131-AGL2015-66131-C2-2-R(MINECO/FEDER). BRO was supported by the Irving S. Johnson fund of the Kansas University endowment. We are grateful to FAPESP (The State of Sao Paulo Research Foundation) for the financial support (2014/06923-6 to FMS; 2012/20549-4 to ARLD; 2011/08945-9 and 2014/11766-7 to JVCO; 2012/19040-0 and 2014/10351-8 to CAU). We are grateful to the Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) and Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) for the financial support (310186/2014-5 and 442333/2014-5 to FMS; 441912/2014-1 to ARLD). We acknowledge the financial support of the Direccion General de Apoyo al Personal Academico, UNAM, projects IN225710 and IN219813, and The Slovenian Research Agency (P1-0207, P1-0391, and J4-7162). KS was supported by the Slovenian Research Agency (P1-0207) and KS and NK were supported by the Slovenian Research Agency (J4-7162). TCV and MRA acknowledge support from the Villium Foundation, Project VKR023437. GB was supported by a grant from the Deutsche Forschungsgemeinschaft (BR1502/11-2). GB and RF were supported by a grant from the Deutsche Forschungsgemeinschaft (FOR1334/2). AL was supported by St. Petersburg State University, St. Petersburg, Russia (grant no. 15.61.951.2015). NR 302 TC 0 Z9 0 U1 21 U2 21 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1474-760X J9 GENOME BIOL JI Genome Biol. PD FEB 14 PY 2017 VL 18 AR 28 DI 10.1186/s13059-017-1151-0 PG 45 WC Biotechnology & Applied Microbiology; Genetics & Heredity SC Biotechnology & Applied Microbiology; Genetics & Heredity GA EL7UZ UT WOS:000394827800001 PM 28196534 ER PT J AU Bhike, M Tornow, W Krishichayan Tonchev, AP AF Bhike, Megha Tornow, W. Krishichayan Tonchev, A. P. TI Exploratory study of fission product yield determination from photofission of Pu-239 at 11 MeV with monoenergetic photons SO PHYSICAL REVIEW C LA English DT Article ID CROSS-SECTIONS; SPECTRUM; ENDF/B-VII.1; NEUTRONS; U-238 AB Measurements of fission product yields play an important role for the understanding of fundamental aspects of the fission process. Recently, neutron-induced fission product-yield data of Pu-239 at energies below 4 MeV revealed an unexpected energy dependence of certain fission fragments. In order to investigate whether this observation is prerogative to neutron-induced fission, a program has been initiated to measure fission product yields in photoinduced fission. Here we report on the first ever photofission product yield measurement with monoenergetic photons produced by Compton back-scattering of FEL photons. The experiment was performed at the High-Intensity Gamma-ray Source at Triangle Universities Nuclear Laboratory on Pu-239 at E-gamma = 11 MeV. In this exploratory study the yield of eight fission products ranging from Sr-91 to Ce-143 has been obtained. C1 [Bhike, Megha; Tornow, W.; Krishichayan] Duke Univ, Dept Phys, Durham, NC 27706 USA. [Bhike, Megha; Tornow, W.; Krishichayan] Duke Univ, Triangle Univ Nucl Lab, Durham, NC 27708 USA. [Tonchev, A. P.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94550 USA. RP Bhike, M (reprint author), Duke Univ, Dept Phys, Durham, NC 27706 USA.; Bhike, M (reprint author), Duke Univ, Triangle Univ Nucl Lab, Durham, NC 27708 USA. FU United States Department of Energy, Office of Nuclear Physics [DE-FG02-97ER41033]; NNSA, Stewardship Science Academic Alliances Program [DE-NA0001838]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was supported by the United States Department of Energy, Office of Nuclear Physics under Grant No. DE-FG02-97ER41033, and by the NNSA, Stewardship Science Academic Alliances Program, Grant No. DE-NA0001838, and performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. NR 14 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 14 PY 2017 VL 95 IS 2 AR 024608 DI 10.1103/PhysRevC.95.024608 PG 4 WC Physics, Nuclear SC Physics GA EK3UC UT WOS:000393852900004 ER PT J AU Yang, Q Liu, WX Wang, BQ Zhang, WN Zeng, XQ Zhang, C Qin, YJ Sun, XM Wu, TP Liu, JF Huo, FW Lu, J AF Yang, Qiu Liu, Wenxian Wang, Bingqing Zhang, Weina Zeng, Xiaoqiao Zhang, Cong Qin, Yongji Sun, Xiaoming Wu, Tianpin Liu, Junfeng Huo, Fengwei Lu, Jun TI Regulating the spatial distribution of metal nanoparticles within metal-organic frameworks to enhance catalytic efficiency SO NATURE COMMUNICATIONS LA English DT Article ID SHELL; CORE; ENCAPSULATION; SELECTIVITY; HETEROSTRUCTURES; NANOSTRUCTURES; NANOCRYSTALS; SEPARATION; ACETYLENE; PLATFORM AB Composites incorporating metal nanoparticles (MNPs) within metal-organic frameworks (MOFs) have broad applications in many fields. However, the controlled spatial distribution of the MNPs within MOFs remains a challenge for addressing key issues in catalysis, for example, the efficiency of catalysts due to the limitation of molecular diffusion within MOF channels. Here we report a facile strategy that enables MNPs to be encapsulated into MOFs with controllable spatial localization by using metal oxide both as support to load MNPs and as a sacrificial template to grow MOFs. This strategy is versatile to a variety of MNPs and MOF crystals. By localizing the encapsulated MNPs closer to the surface of MOFs, the resultant MNPs@MOF composites not only exhibit effective selectivity derived from MOF cavities, but also enhanced catalytic activity due to the spatial regulation of MNPs as close as possible to the MOF surface. C1 [Yang, Qiu; Liu, Wenxian; Wang, Bingqing; Zhang, Cong; Qin, Yongji; Sun, Xiaoming; Liu, Junfeng] Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China. [Zhang, Weina; Huo, Fengwei] Nanjing Tech Univ NanjingTech, Key Lab Flexible Elect KLOFE, Jiangsu Natl Synerget Innovat Ctr Adv Mat SICAM, 30 South Puzhu Rd, Nanjing 211816, Jiangsu, Peoples R China. [Zhang, Weina; Huo, Fengwei] Nanjing Tech Univ NanjingTech, Inst Adv Mat, Jiangsu Natl Synerget Innovat Ctr Adv Mat SICAM, 30 South Puzhu Rd, Nanjing 211816, Jiangsu, Peoples R China. [Zeng, Xiaoqiao; Lu, Jun] Argonne Natl Lab, Chem Sci & Engn Div, 9700S Cass Ave, Argonne, IL 60439 USA. [Wu, Tianpin] Argonne Natl Lab, Xray Sci Div, 9700S Cass Ave, Argonne, IL 60439 USA. RP Liu, JF (reprint author), Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China.; Huo, FW (reprint author), Nanjing Tech Univ NanjingTech, Key Lab Flexible Elect KLOFE, Jiangsu Natl Synerget Innovat Ctr Adv Mat SICAM, 30 South Puzhu Rd, Nanjing 211816, Jiangsu, Peoples R China.; Huo, FW (reprint author), Nanjing Tech Univ NanjingTech, Inst Adv Mat, Jiangsu Natl Synerget Innovat Ctr Adv Mat SICAM, 30 South Puzhu Rd, Nanjing 211816, Jiangsu, Peoples R China.; Lu, J (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700S Cass Ave, Argonne, IL 60439 USA. EM ljf@mail.buct.edu.cn; iamfwhuo@njtech.edu.cn; junlu@anl.gov RI Huo, Fengwei/A-2243-2011; zhang, weina/M-8973-2015 OI Huo, Fengwei/0000-0001-8990-6973; FU NSFC [21271019, 21574065, 21504043, 21604038]; Beijing Nova Program [Z121103002512023]; Beijing Engineering Center for Hierarchical Catalysts; Fundamental Research Funds for the Central Universities [YS1406]; Program for Changjiang Scholars and Innovative Research Team in University [IRT1205]; 973 Program [2014CB932104, 2015CB932200]; National Science Foundation for Distinguished Young Scholars [21625401]; Jiangsu Provincial Founds for Distinguished Young Scholars [BK20140044]; Jiangsu Provincial Founds for NSF [BK20160975]; Nanjing Tech University; Program for Outstanding Young Scholars from the Organization Department of the CPC Central Committee; U.S. Department of Energy [DE-AC0206CH11357]; Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE) FX This work was financially supported by the NSFC (21271019, 21574065, 21504043 and 21604038), Beijing Nova Program (Z121103002512023), Beijing Engineering Center for Hierarchical Catalysts, the Fundamental Research Funds for the Central Universities (YS1406), Program for Changjiang Scholars and Innovative Research Team in University (IRT1205), the 973 Program (2014CB932104 and 2015CB932200), the National Science Foundation for Distinguished Young Scholars (21625401), the Jiangsu Provincial Founds for Distinguished Young Scholars (BK20140044), the Jiangsu Provincial Founds for NSF (BK20160975), start-up fund at Nanjing Tech University and the Program for Outstanding Young Scholars from the Organization Department of the CPC Central Committee. This work was also supported by the U.S. Department of Energy under Contract DE-AC0206CH11357 with the support provided by the Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE). NR 53 TC 1 Z9 1 U1 55 U2 55 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 14 PY 2017 VL 8 AR 14429 DI 10.1038/ncomms14429 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK3VN UT WOS:000393856600002 PM 28195131 ER PT J AU Li, N Bediako, DK Hadt, RG Hayes, D Kempa, TJ von Cube, F Bell, DC Chen, LX Nocera, DG AF Li, Nancy Bediako, D. Kwabena Hadt, Ryan G. Hayes, Dugan Kempa, Thomas J. von Cube, Felix Bell, David C. Chen, Lin X. Nocera, Daniel G. TI Influence of iron doping on tetravalent nickel content in catalytic oxygen evolving films SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE water splitting; renewable energy; electrocatalysis; oxygen evolution reaction; catalysis ID RAY-ABSORPTION-SPECTROSCOPY; WATER OXIDATION CATALYSTS; COUPLED ELECTRON-TRANSFER; O BOND FORMATION; EVOLUTION REACTION; PHOTOSYSTEM-II; OXIDE; ELECTROCATALYSTS; COMPLEXES; MECHANISM AB Iron doping of nickel oxide films results in enhanced activity for promoting the oxygen evolution reaction (OER). Whereas this enhanced activity has been ascribed to a unique iron site within the nickel oxide matrix, we show here that Fe doping influences the Ni valency. The percent of Fe3+ doping promotes the formation of formal Ni4+, which in turn directly correlates with an enhanced activity of the catalyst in promoting OER. The role of Fe3+ is consistent with its behavior as a superior Lewis acid. C1 [Li, Nancy; Bediako, D. Kwabena; Kempa, Thomas J.; Nocera, Daniel G.] Harvard Univ, Dept Chem & Biol Chem, Cambridge, MA 02138 USA. [Hadt, Ryan G.; Hayes, Dugan; Chen, Lin X.] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. [von Cube, Felix; Bell, David C.] Harvard Univ, Ctr Nanoscale Syst, Cambridge, MA 02138 USA. [Chen, Lin X.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. RP Nocera, DG (reprint author), Harvard Univ, Dept Chem & Biol Chem, Cambridge, MA 02138 USA. EM dnocera@fas.harvard.edu FU Solar Photochemistry Program of the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences of the US Department of Energy; Joseph J. Katz Postdoctoral Fellowship at ANL; Science and Technology Center for Integrated Quantum Materials, National Science Foundation (NSF) [DMR-1231319]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; National Science Foundation [ECS-0335765] FX We are grateful to Adam Graham for assistance with scanning transmission electron microscopy (STEM), Zhongxing Chen for assistance with ICP, and Michael Huynh for helpful discussions. We also acknowledge Tianpin Wu, Lu Ma, and George Sterbinsky for assistance with XAS measurements. This material is based upon work supported under the Solar Photochemistry Program of the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences of the US Department of Energy. R.G.H. is an Enrico Fermi Fellow at Argonne National Laboratory (ANL). D.H. is supported by the Joseph J. Katz Postdoctoral Fellowship at ANL. Work by D.C.B. and F.v.C. was supported by the Science and Technology Center for Integrated Quantum Materials, National Science Foundation (NSF) Grant DMR-1231319. Use of beamline 9BM-B at the Advanced Photon Source at ANL was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. The Center for Nanoscale Systems at Harvard University is a member of the National Nanotechnology Infrastructure Network, which is supported by the National Science Foundation under ECS-0335765. NR 69 TC 0 Z9 0 U1 19 U2 19 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD FEB 14 PY 2017 VL 114 IS 7 BP 1486 EP 1491 DI 10.1073/pnas.1620787114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK5TR UT WOS:000393989300044 PM 28137835 ER PT J AU Michael, AK Fribourgh, JL Chelliah, Y Sandate, CR Hura, GL Schneidman-Duhovny, D Tripathi, SM Takahashi, JS Partch, CL AF Michael, Alicia K. Fribourgh, Jennifer L. Chelliah, Yogarany Sandate, Colby R. Hura, Greg L. Schneidman-Duhovny, Dina Tripathi, Sarvind M. Takahashi, Joseph S. Partch, Carrie L. TI Formation of a repressive complex in the mammalian circadian clock is mediated by the secondary pocket of CRY1 SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE circadian rhythms; cryptochrome; PAS domains; integrative modeling ID HYPOXIA-INDUCIBLE FACTOR; ARNT PAS-B; TRANSCRIPTIONAL-REGULATION; FEEDBACK REPRESSION; CRYSTAL-STRUCTURE; STRUCTURAL BASIS; SAXS PROFILES; NEGATIVE LIMB; WEB SERVER; PROTEINS AB The basic helix-loop-helix PAS domain (bHLH-PAS) transcription factor CLOCK:BMAL1 (brain and muscle Arnt-like protein 1) sits at the core of the mammalian circadian transcription/translation feedback loop. Precise control of CLOCK:BMAL1 activity by coactivators and repressors establishes the similar to 24-h periodicity of gene expression. Formation of a repressive complex, defined by the core clock proteins cryptochrome 1 (CRY1):CLOCK:BMAL1, plays an important role controlling the switch from repression to activation each day. Here we show that CRY1 binds directly to the PAS domain core of CLOCK:BMAL1, driven primarily by interaction with the CLOCK PAS-B domain. Integrative modeling and solution X-ray scattering studies unambiguously position a key loop of the CLOCK PAS-B domain in the secondary pocket of CRY1, analogous to the antenna chromophore-binding pocket of photolyase. CRY1 docks onto the transcription factor alongside the PAS domains, extending above the DNA-binding bHLH domain. Single point mutations at the interface on either CRY1 or CLOCK disrupt formation of the ternary complex, highlighting the importance of this interface for direct regulation of CLOCK:BMAL1 activity by CRY1. C1 [Michael, Alicia K.; Fribourgh, Jennifer L.; Sandate, Colby R.; Hura, Greg L.; Tripathi, Sarvind M.; Partch, Carrie L.] Univ Calif Santa Cruz, Dept Chem & Biochem, Santa Cruz, CA 95064 USA. [Chelliah, Yogarany; Takahashi, Joseph S.] Univ Texas Southwestern Med Ctr Dallas, Dept Neurosci, Dallas, TX 75390 USA. [Chelliah, Yogarany; Takahashi, Joseph S.] Univ Texas Southwestern Med Ctr Dallas, Howard Hughes Med Inst, Dallas, TX 75390 USA. [Hura, Greg L.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Schneidman-Duhovny, Dina] Hebrew Univ Jerusalem, Inst Life Sci, Sch Comp Sci & Engn, IL-9190401 Jerusalem, Israel. [Partch, Carrie L.] Univ Calif San Diego, Ctr Circadian Biol, San Diego, CA 92161 USA. [Sandate, Colby R.] Scripps Res Inst, Dept Integrat Struct & Computat Biol, San Diego, CA 92037 USA. [Sandate, Colby R.] Scripps Res Inst, Dept Physiol Chem, San Diego, CA 92037 USA. RP Partch, CL (reprint author), Univ Calif Santa Cruz, Dept Chem & Biochem, Santa Cruz, CA 95064 USA.; Partch, CL (reprint author), Univ Calif San Diego, Ctr Circadian Biol, San Diego, CA 92161 USA. EM cpartch@ucsc.edu OI Michael, Alicia/0000-0002-6080-839X; Tripathi, Sarvind/0000-0002-6959-0577 FU United States Department of Energy Integrated Diffraction Analysis Technologies Program [DE-AC02-05CH11231]; NIH [GM107069, F31 CA189660] FX We thank the staff at Advanced Light Source X-ray diffraction beamline (BL5.0.1) and the SIBYLS SAXS beamline (BL12.3.1) for assistance with data collection. The SIBYLS SAXS beamline is supported by United States Department of Energy Integrated Diffraction Analysis Technologies Program Grant DE-AC02-05CH11231. This work was supported from NIH Grant GM107069 (to C.L.P.). A.K.M. was supported by NIH Fellowship F31 CA189660. J.S.T. is an Investigator in the Howard Hughes Medical Institute. NR 54 TC 0 Z9 0 U1 4 U2 4 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD FEB 14 PY 2017 VL 114 IS 7 BP 1560 EP 1565 DI 10.1073/pnas.1615310114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK5TR UT WOS:000393989300057 PM 28143926 ER PT J AU Romine, MF Rodionov, DA Maezato, Y Anderson, LN Nandhikonda, P Rodionova, IA Carre, A Li, XQ Xu, CD Clauss, TRW Kim, YM Metz, TO Wright, AT AF Romine, Margaret F. Rodionov, Dmitry A. Maezato, Yukari Anderson, Lindsey N. Nandhikonda, Premchendar Rodionova, Irina A. Carre, Alexandre Li, Xiaoqing Xu, Chengdong Clauss, Therese R. W. Kim, Young-Mo Metz, Thomas O. Wright, Aaron T. TI Elucidation of roles for vitamin B-12 in regulation of folate, ubiquinone, and methionine metabolism SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE chemical biology; cobalamin; metabolism; microbial regulation ID CAROTENOID PRODUCTION; COMPARATIVE GENOMICS; GENE-REGULATION; PROTEIN; TRANSPORT; BACTERIA; PATHWAY; BINDING; FAMILY; PHOTORECEPTOR AB Only a small fraction of vitamin B-12-requiring organisms are able to synthesize B-12 de novo, making it a common commodity in microbial communities. Initially recognized as an enzyme cofactor of a few enzymes, recent studies have revealed additional B-12-binding enzymes and regulatory roles for B-12. Here we report the development and use of a B-12-based chemical probe to identify B-12-binding proteins in a nonphototrophic B-12-producing bacterium. Two unexpected discoveries resulted from this study. First, we identified a light-sensing B-12-binding transcriptional regulator and demonstrated that it controls folate and ubiquinone biosynthesis. Second, our probe captured proteins involved in folate, methionine, and ubiquinone metabolism, suggesting that it may play a role as an allosteric effector of these processes. Thesemetabolic processes produce precursors for synthesis of DNA, RNA, and protein. Thereby, B-12 likely modulates growth, and by limiting its availability to auxotrophs, B-12-producing organisms may facilitate coordination of community metabolism. C1 [Romine, Margaret F.; Maezato, Yukari; Anderson, Lindsey N.; Nandhikonda, Premchendar; Xu, Chengdong; Clauss, Therese R. W.; Kim, Young-Mo; Metz, Thomas O.; Wright, Aaron T.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Rodionov, Dmitry A.] Russian Acad Sci, AA Kharkevich Inst Informat Transmiss Problems, Dept Microbial Genom, Moscow 127994, Russia. [Rodionov, Dmitry A.; Rodionova, Irina A.; Li, Xiaoqing] Sanford Burnham Prebys Med Discovery Inst, Dept Bioinformat, La Jolla, CA 92037 USA. [Carre, Alexandre] Polytech Nice Sophia, Dept Bioengn, F-06410 Biot, France. [Rodionova, Irina A.] Univ Calif San Diego, Div Biol Sci, La Jolla, CA 92093 USA. RP Wright, AT (reprint author), Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM aaron.wright@pnnl.gov RI Kim, Young-Mo/D-3282-2009; OI Kim, Young-Mo/0000-0002-8972-7593; Anderson, Lindsey/0000-0002-8741-7823 FU US Department of Energy (DOE), Office of Biological and Environmental Research (OBER), BER's Genomic Science Program; US DOE [DE-AC05-76RL01830]; Russian Foundation for Basic Research [14-04-00870]; Russian Academy of Sciences via the program "Molecular and Cellular Biology"; OBER FX This research was supported by the US Department of Energy (DOE), Office of Biological and Environmental Research (OBER), as part of BER's Genomic Science Program. This contribution originates from the Genomic Science Program Foundational Scientific Focus Area at the Pacific Northwest National Laboratory (PNNL). A portion of the research was performed using EMSL, a DOE Office of Science User Facility sponsored by OBER. PNNL is a multiprogram laboratory operated by Battelle for US DOE Contract DE-AC05-76RL01830. D.A.R. was also supported in part by the Russian Foundation for Basic Research (Award 14-04-00870) and by the Russian Academy of Sciences via the program "Molecular and Cellular Biology." NR 45 TC 0 Z9 0 U1 4 U2 4 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD FEB 14 PY 2017 VL 114 IS 7 BP E1205 EP E1214 DI 10.1073/pnas.1612360114 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK5TR UT WOS:000393989300021 PM 28137868 ER PT J AU Wang, K Doerner, RP Baldwin, MJ Meyer, FW Bannister, ME Darbal, A Stroud, R Parish, CM AF Wang, Kun Doerner, R. P. Baldwin, M. J. Meyer, F. W. Bannister, M. E. Darbal, Amith Stroud, Robert Parish, Chad M. TI Morphologies of tungsten nanotendrils grown under helium exposure SO SCIENTIFIC REPORTS LA English DT Article ID SCANNING-ELECTRON-MICROSCOPE; PLASMA; DIFFRACTION; IRRADIATION; SIMULATIONS AB Nanotendril "fuzz" will grow under He bombardment under tokamak-relevant conditions on tungsten plasma-facing materials in a magnetic fusion energy device. We have grown tungsten nanotendrils at low (50 eV) and high (12 keV) He bombardment energy, in the range 900-1000 degrees C, and characterized them using electron microscopy. Low energy tendrils are finer (similar to 22 nm diameter) than high-energy tendrils (similar to 176 nm diameter), and low-energy tendrils have a smoother surface than high-energy tendrils. Cavities were omnipresent and typically similar to 5-10 nm in size. Oxygen was present at tendril surfaces, but tendrils were all BCC tungsten metal. Electron diffraction measured tendril growth axes and grain boundary angle/ axis pairs; no preferential growth axes or angle/ axis pairs were observed, and low-energy fuzz grain boundaries tended to be high angle; high energy tendril grain boundaries were not observed. We speculate that the strong tendency to high-angle grain boundaries in the low-energy tendrils implies that as the tendrils twist or bend, strain must accumulate until nucleation of a grain boundary is favorable compared to further lattice rotation. The high-energy tendrils consisted of very large (>100 nm) grains compared to the tendril size, so the nature of the high energy irradiation must enable faster growth with less lattice rotation. C1 [Wang, Kun; Meyer, F. W.; Bannister, M. E.; Parish, Chad M.] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. [Doerner, R. P.; Baldwin, M. J.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Darbal, Amith; Stroud, Robert] AppFive, Tempe, AZ USA. RP Parish, CM (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. EM parishcm@ornl.gov RI Parish, Chad/J-8381-2013 FU Early Career Award, US Department of Energy, Office of Science, Fusion Energy Sciences [DE-AC05-00OR22725]; Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; [DE-FG02-07ER54912] FX C.M.P. and K.W. supported by an Early Career Award, US Department of Energy, Office of Science, Fusion Energy Sciences, under contract number DE-AC05-00OR22725. F.W.M. and M.E.B. supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy. M.J.B. and R.P.D. supported by DE-FG02-07ER54912. FEI Talos F200X S/TEM tool provided by US DOE, Office of Nuclear Energy, Fuel Cycle R&D Program and the Nuclear Science User Facilities. We thank Drs. X. Hu, L. Garrison, and Y. Katoh, ORNL, for critiquing the manuscript. Figure 4c: Image generated using SingleCrystalTM: a diffraction program for Mac and Windows. CrystalMaker Software Ltd, Oxford, England (www.crystalmaker.com). NR 39 TC 0 Z9 0 U1 6 U2 6 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 14 PY 2017 VL 7 AR 42315 DI 10.1038/srep42315 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK5AT UT WOS:000393940000001 PM 28195125 ER PT J AU Contreras-Moreira, B Cantalapiedra, CP Garcia-Pereira, MJ Gordon, SP Vogel, JP Igartua, E Casas, AM Vinuesa, P AF Contreras-Moreira, Bruno Cantalapiedra, Carlos P. Garcia-Pereira, Maria J. Gordon, Sean P. Vogel, John P. Igartua, Ernesto Casas, Ana M. Vinuesa, Pablo TI Analysis of Plant Pan-Genomes and Transcriptomes with GET_HOMOLOGUES-EST, a Clustering Solution for Sequences of the Same Species SO FRONTIERS IN PLANT SCIENCE LA English DT Article DE comparative genomics; pan-genome; RNA-seq; core-genome; accessory genome; Arabidopsis thaliana; barley ID RNA-SEQ; ARABIDOPSIS-THALIANA; WIDE ASSOCIATION; AGRONOMIC TRAITS; PROTEIN; GENES; GENERATION; BARLEY; IDENTIFICATION; COMPLEXITY AB The pan-genome of a species is defined as the union of all the genes and noncoding sequences found in all its individuals. However, constructing a pan-genome for plants with large genomes is daunting both in sequencing cost and the scale of the required computational analysis. A more affordable alternative is to focus on the genic repertoire by using transcriptomic data. Here, the software GET_HOMOLOGUES-EST was benchmarked with genomic and RNA-seq data of 19 Arabidopsis thaliana ecotypes and then applied to the analysis of transcripts from 16 Hordeum vulgare genotypes. The goal was to sample their pan-genomes and classify sequences as core, if detected in all accessions, or accessory, when absent in some of them. The resulting sequence clusters were used to simulate pan-genome growth, and to compile Average Nucleotide Identity matrices that summarize intra-species variation. Although transcripts were found to under-estimate pan-genome size by at least 10%, we concluded that clusters of expressed sequences can recapitulate phylogeny and reproduce two properties observed in A. thaliana gene models: accessory loci show lower expression and higher non-synonymous substitution rates than core genes. Finally, accessory sequences were observed to preferentially encode transposon components in both species, plus disease resistance genes in cultivated barleys, and a variety of protein domains from other families that appear frequently associated with presence/absence variation in the literature. These results demonstrate that pan-genome analyses are useful to explore germplasm diversity. C1 [Contreras-Moreira, Bruno; Cantalapiedra, Carlos P.; Garcia-Pereira, Maria J.; Igartua, Ernesto; Casas, Ana M.] CSIC, Estn Expt Aula Dei, Zaragoza, Spain. [Contreras-Moreira, Bruno] Fdn ARAID, Zaragoza, Spain. [Gordon, Sean P.; Vogel, John P.] DOE Joint Genome Inst, Walnut Creek, CA USA. [Vinuesa, Pablo] Univ Nacl Autonoma Mexico, Ctr Ciencias Genom, Cuernavaca, Morelos, Mexico. RP Contreras-Moreira, B (reprint author), CSIC, Estn Expt Aula Dei, Zaragoza, Spain.; Contreras-Moreira, B (reprint author), Fdn ARAID, Zaragoza, Spain. EM bcontreras@eead.csic.es FU DGA - Obra Social La Caixa [GA-LC-059-2011]; Spanish MINECO [AGL2013-48756-R, CSIC13-4E-2490, BES-2011-045905, AGL2010-21929]; CONACyT-Mexico [179133]; DGAPA-PAPIIT/UNAM [IN211814]; Fundacion ARAID; U. S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231] FX This work was supported by DGA - Obra Social La Caixa (grant number GA-LC-059-2011), Spanish MINECO (AGL2013-48756-R and CSIC13-4E-2490) and CONACyT-Mexico (grant 179133) and DGAPA-PAPIIT/UNAM IN211814. CC was funded by Spanish MINECO grant BES-2011-045905 linked to AGL2010-21929. BC-M was funded by Fundacion ARAID. The work conducted by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, is supported under Contract No. DE-AC02-05CH11231. NR 66 TC 0 Z9 0 U1 5 U2 5 PU FRONTIERS MEDIA SA PI LAUSANNE PA PO BOX 110, EPFL INNOVATION PARK, BUILDING I, LAUSANNE, 1015, SWITZERLAND SN 1664-462X J9 FRONT PLANT SCI JI Front. Plant Sci. PD FEB 14 PY 2017 VL 8 AR 184 DI 10.3389/fpls.2017.00184 PG 16 WC Plant Sciences SC Plant Sciences GA EK5GQ UT WOS:000393955300001 PM 28261241 ER PT J AU Matsuzaki, K Vassant, S Liu, HW Dutschke, A Hoffmann, B Chen, XW Christiansen, S Buck, MR Hollingsworth, JA Gotzinger, S Sandoghdar, V AF Matsuzaki, Korenobu Vassant, Simon Liu, Hsuan-Wei Dutschke, Anke Hoffmann, Bjoern Chen, Xuewen Christiansen, Silke Buck, Matthew R. Hollingsworth, Jennifer A. Goetzinger, Stephan Sandoghdar, Vahid TI Strong plasmonic enhancement of biexciton emission: controlled coupling of a single quantum dot to a gold nanocone antenna SO SCIENTIFIC REPORTS LA English DT Article ID ROOM-TEMPERATURE; FLUORESCENCE ENHANCEMENT; PHOTON EMISSION; BLINKING SUPPRESSION; OPTICAL ANTENNAS; MOLECULE; NANOCRYSTALS; MICROSCOPY; NANOANTENNAS; NANOCAVITIES AB Multiexcitonic transitions and emission of several photons per excitation comprise a very attractive feature of semiconductor quantum dots for optoelectronics applications. However, these higher-order radiative processes are usually quenched in colloidal quantum dots by Auger and other nonradiative decay channels. To increase the multiexcitonic quantum efficiency, several groups have explored plasmonic enhancement, so far with moderate results. By controlled positioning of individual quantum dots in the near field of gold nanocone antennas, we enhance the radiative decay rates of monoexcitons and biexcitons by 109 and 100 folds at quantum efficiencies of 60 and 70%, respectively, in very good agreement with the outcome of numerical calculations. We discuss the implications of our work for future fundamental and applied research in nano-optics. C1 [Matsuzaki, Korenobu; Vassant, Simon; Liu, Hsuan-Wei; Dutschke, Anke; Hoffmann, Bjoern; Chen, Xuewen; Christiansen, Silke; Goetzinger, Stephan; Sandoghdar, Vahid] Max Planck Inst Sci Light, Staudtstr 2, D-91058 Erlangen, Germany. [Dutschke, Anke] Carl Zeiss Microscopy GmbH, Carl Zeiss Str 22, D-73447 Oberkochen, Germany. [Christiansen, Silke] Helmholtz Zentrum Berlin Mat & Energie GmbH, Berlin, Germany. [Buck, Matthew R.; Hollingsworth, Jennifer A.] Los Alamos Natl Lab, Mat Phys & Applicat Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Goetzinger, Stephan; Sandoghdar, Vahid] Friedrich Alexander Univ Erlangen Nuremberg, Dept Phys, D-91058 Erlangen, Germany. [Goetzinger, Stephan; Sandoghdar, Vahid] Friedrich Alexander Univ Erlangen Nuremberg, Grad Sch Adv Opt Technol, D-91058 Erlangen, Germany. [Vassant, Simon] Univ Paris Saclay, CEA Saclay, CNRS, CEA,SPEC, F-91191 Gif Sur Yvette, France. [Chen, Xuewen] Huazhong Univ Sci & Technol, Sch Phys, Wuhan, Peoples R China. RP Sandoghdar, V (reprint author), Max Planck Inst Sci Light, Staudtstr 2, D-91058 Erlangen, Germany.; Sandoghdar, V (reprint author), Friedrich Alexander Univ Erlangen Nuremberg, Dept Phys, D-91058 Erlangen, Germany.; Sandoghdar, V (reprint author), Friedrich Alexander Univ Erlangen Nuremberg, Grad Sch Adv Opt Technol, D-91058 Erlangen, Germany. EM vahid.sandoghdar@mpl.mpg.de FU Alexander von Humboldt professorship; Max Planck Society; European Research Council (Advanced Grant SINGLEION); Center for Integrated Nanotechnologies (CINT) User Project [C2015B0014]; U.S. DOE, OBES Division of Materials Science and Engineering [2009LANL1096] FX We thank Maksim Schwab for his efforts in the mechanical workshop. This work was supported by an Alexander von Humboldt professorship, the Max Planck Society and the European Research Council (Advanced Grant SINGLEION). The giant quantum dot (qdot) samples were provided by J.A.H. through a Center for Integrated Nanotechnologies (CINT) User Project (C2015B0014), where CINT is a U.S. Department of Energy (DOE), Office of Basic Energy Sciences (OBES) Nanoscale Science Research Center and User Facility, and giant qdot development is funded through a U.S. DOE, OBES Division of Materials Science and Engineering grant (2009LANL1096). NR 63 TC 0 Z9 0 U1 7 U2 7 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 14 PY 2017 VL 7 AR 42307 DI 10.1038/srep42307 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK5AP UT WOS:000393939600001 PM 28195140 ER PT J AU Xu, CL Zhang, YB Godfrey, A Wu, GL Liu, WJ Tischler, JZ Liu, Q Jensen, DJ AF Xu, Chaoling Zhang, Yubin Godfrey, Andrew Wu, Guilin Liu, Wenjun Tischler, Jonathan Z. Liu, Qing Jensen, Dorte Juul TI Direct observation of nucleation in the bulk of an opaque sample SO SCIENTIFIC REPORTS LA English DT Article ID DEFORMED ALUMINUM; RECRYSTALLIZATION; GROWTH; MICROSCOPY; METALS AB Remarkably little is known about the physical phenomena leading to nucleation of new perfect crystals within deformed metals during annealing, in particular how and where volumes with nearly perfect lattices evolve from structures filled with dislocations, and how local variations at the micrometer length scale affect this nucleation process. We present here the first experimental measurements that relate directly nucleation of recrystallization to the local deformation microstructure in the bulk of a sample of cold rolled aluminum, further deformed locally by a hardness indentation. White beam differential aperture X-ray microscopy is used for the measurements, allowing us to map a selected gauge volume in the bulk of the sample in the deformed state, then anneal the sample and map the exact same gauge volume in the annealed state. It is found that nuclei develop at sites of high stored energy and they have crystallographic orientations from those present in the deformed state. Accordingly we suggest that for each nucleus the embryonic volume arises from a structural element contained within the voxels identified with the same orientation. Possible nucleation mechanisms are discussed and the growth potentials of the nuclei are also analyzed and discussed. C1 [Xu, Chaoling; Zhang, Yubin; Jensen, Dorte Juul] Tech Univ Denmark, Sect Mat Sci & Adv Characterizat, Dept Wind Energy, Lyngby, Denmark. [Xu, Chaoling; Wu, Guilin; Liu, Qing] Chongqing Univ, Sch Mat Sci & Engn, Chongqing 400044, Peoples R China. [Godfrey, Andrew] Tsinghua Univ, Sch Mat Sci & Engn, Key Lab Adv Mat MoE, Beijing 100084, Peoples R China. [Liu, Wenjun; Tischler, Jonathan Z.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Jensen, DJ (reprint author), Tech Univ Denmark, Sect Mat Sci & Adv Characterizat, Dept Wind Energy, Lyngby, Denmark.; Wu, GL (reprint author), Chongqing Univ, Sch Mat Sci & Engn, Chongqing 400044, Peoples R China. EM wugl@cqu.edu.cn; doje@dtu.dk FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Danish National Research Foundation [DNRF86-5]; NSFC of China [51471039]; China Scholarship Council FX Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. All authors gratefully acknowledge the support from the Danish National Research Foundation (Grant No. DNRF86-5) and the NSFC of China (Grant No. 51471039) to the Danish-Chinese Center for Nanometals. C.X. acknowledges support from the China Scholarship Council. NR 24 TC 0 Z9 0 U1 3 U2 3 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD FEB 14 PY 2017 VL 7 AR 42508 DI 10.1038/srep42508 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK5CB UT WOS:000393943400001 PM 28195133 ER PT J AU Xu, WQ Zhu, Q Hu, CH AF Xu, Wenqian Zhu, Qiang Hu, Chunhua (Tony) TI The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE amino acids; crystal structures; glycine; phase transitions; X-ray diffraction ID CRYSTAL-STRUCTURE; HIGH-PRESSURE; BETA-GLYCINE; AMINO-ACIDS; THERMODYNAMIC ASPECTS; STRUCTURE PREDICTION; POWDER DIFFRACTION; AQUEOUS-SOLUTIONS; L-PHENYLALANINE; POLYMORPHISM AB Glycine, the simplest amino acid, is also the most polymorphous. Herein, we report the structure determination of a long unknown phase of glycine, which was first reported by Pyne and Suryanarayanan in 2001. To date, this phase has only been prepared at 208K as nanocrystals within ice. Through computational crystal-structure prediction and powder X-ray diffraction methods, we identified this elusive phase as glycine dihydrate (GDH), representing the first report on the structure of a hydrated glycine structure. The structure of GDH has important implications for the state of glycine in aqueous solution and the mechanisms of glycine crystallization. GDH may also be the form of glycine that comes to Earth from extraterrestrial sources. C1 [Xu, Wenqian] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Zhu, Qiang] Univ Nevada, Dept Phys & Astron, High Pressure Sci & Engn Ctr, Las Vegas, NV 89154 USA. [Zhu, Qiang] SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA. [Hu, Chunhua (Tony)] NYU, Dept Chem, 100 Washington Sq East, New York, NY 10003 USA. RP Zhu, Q (reprint author), Univ Nevada, Dept Phys & Astron, High Pressure Sci & Engn Ctr, Las Vegas, NV 89154 USA.; Zhu, Q (reprint author), SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA.; Hu, CH (reprint author), NYU, Dept Chem, 100 Washington Sq East, New York, NY 10003 USA. EM qiang.zhu@unlv.edu; chunhua.hu@nyu.edu FU National Nuclear Security Administration under Stewardship Science Academic Alliances program through DOE [DE-NA0001982]; Materials Research Science and Engineering Center (MRSEC) program of the National Science Foundation (NSF) [DMR-0820341, DMR-1420073]; DOE-BES [DE-AC02-98CH10086]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX Work at UNLV is supported by the National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE Cooperative Agreement DE-NA0001982. Work at NYU is supported by the Materials Research Science and Engineering Center (MRSEC) program of the National Science Foundation (NSF) under Award Numbers DMR-0820341 and DMR-1420073. Calculations were performed on XSEDE facilities and on the cluster of the Center for Functional Nanomaterials, Brookhaven National Laboratory under Contract No. DE-AC02-98CH10086 supported by the DOE-BES. This research used Beamline 17BM of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. We thank B. Kahr, A. Shtukenberg, M. Tan, and the reviewers for suggestions on improving the manuscript. NR 47 TC 0 Z9 0 U1 6 U2 6 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PD FEB 13 PY 2017 VL 56 IS 8 BP 2030 EP 2034 DI 10.1002/anie.201610977 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA EP4AQ UT WOS:000397323300008 PM 28097750 ER PT J AU Woen, DH Chen, GP Ziller, JW Boyle, TJ Furche, F Evans, WJ AF Woen, David H. Chen, Guo P. Ziller, Joseph W. Boyle, Timothy J. Furche, Filipp Evans, William J. TI Solution Synthesis, Structure, and CO2 Reduction Reactivity of a Scandium(II) Complex, {Sc[N(SiMe3)(2)](3)}(-) SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE carbon dioxide; low-valent metals; rare earths; reduction; scandium ID THE+2 OXIDATION-STATE; SIGMA-BOND METATHESIS; X-RAY-STRUCTURE; MOLECULAR-COMPLEXES; RARE-EARTH; DINITROGEN; CHEMISTRY; LIGAND; CRYSTAL; URANIUM AB The first crystallographically characterizable complex of Sc2+, [Sc(NR2)(3)] (R=SiMe3), has been obtained by LnA(3)/M reactions (Ln=rare earth metal; A=anionic ligand; M=alkali metal) involving reduction of Sc(NR2)(3) with K in the presence of 2.2.2-cryptand (crypt) and 18-crown-6 (18-c-6) and with Cs in the presence of crypt. Dark maroon [K(crypt)](+), [K(18-c-6)]+, and [Cs(crypt)]+ salts of the [Sc(NR2)(3)](-) anion are formed, respectively. The formation of this oxidation state of Sc is also indicated by the eight-line EPR spectra arising from the I=7/2 Sc-45 nucleus. The Sc(NR2)(3) reduction differs from Ln(NR2)(3) reactions (Ln=Y and lanthanides) in that it occurs under N-2 without formation of isolable reduced dinitrogen species. [K(18-c-6)][Sc(NR2) 3] reacts with CO2 to produce an oxalate complex, {K-2(18-c-6)(3)}{[(R2N)(3)Sc](2)(mu-C2O4-kappa O-1:kappa O-1(''))}, and a CO2- radical anion complex, [(R2N)(3)Sc(mu-OCO-kappa O-1:kappa O-1')K(18-c-6)](n). C1 [Woen, David H.; Chen, Guo P.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.] Univ Calif Irvine, Dept Chem, 1102 Nat Sci II, Irvine, CA 92697 USA. [Boyle, Timothy J.] Sandia Natl Labs, Adv Mat Lab, 1001 Univ Blvd SE, Albuquerque, NM 87106 USA. RP Furche, F; Evans, WJ (reprint author), Univ Calif Irvine, Dept Chem, 1102 Nat Sci II, Irvine, CA 92697 USA.; Boyle, TJ (reprint author), Sandia Natl Labs, Adv Mat Lab, 1001 Univ Blvd SE, Albuquerque, NM 87106 USA. EM tjboyle@sandia.gov; filipp.furche@uci.edu; wevans@uci.edu FU U.S. National Science Foundation [CHE-1464828, CHE-1565776]; Laboratory Directed Research and Development program at Sandia National Laboratories; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank the U.S. National Science Foundation for support of the theoretical studies (CHE-1464828 to F.F.) and the experimental studies (CHE-1565776 to W.J.E.). The preparation of the scandium starting materials was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories, which is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. We also thank Jason R. Jones for assistance with X-ray crystallography and Prof. A. S. Borovik for spectroscopic assistance. NR 55 TC 0 Z9 0 U1 7 U2 7 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PD FEB 13 PY 2017 VL 56 IS 8 BP 2050 EP 2053 DI 10.1002/anie.201611758 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EP4AQ UT WOS:000397323300012 PM 28097771 ER PT J AU Wang, M Shi, H Camaioni, DM Lercher, JA AF Wang, Meng Shi, Hui Camaioni, Donald M. Lercher, Johannes A. TI Palladium-Catalyzed Hydrolytic Cleavage of Aromatic C-O Bonds SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE aryl ethers; hydrogenation; palladium; reductive hydrolysis; selective cleavage ID LIGNIN MODEL COMPOUNDS; ARYL ETHERS; HYDROGENOLYSIS; CHEMICALS; BIOMASS; FUELS; WATER; DEPOLYMERIZATION; CHEMISTRY AB Metallic palladium surfaces are highly selective in promoting the reductive hydrolysis of aromatic ethers in aqueous phase at relatively mild temperatures and pressures of H-2. At quantitative conversions, the selectivity to hydrolysis products of PhOR ethers was observed to range from 50% (R=Ph) to greater than 90% (R=n-C4H9, cyclohexyl, and PhCH2CH2). By analysis of the evolution of products with and without incorporation of (H2O)-O-18, the pathway was concluded to be initiated by palladium metal catalyzed partial hydrogenation of the phenyl group to an enol ether. Water then rapidly adds to the enol ether to form a hemiacetal, which then undergoes elimination to cyclohexanone and phenol/alkanol products. A remarkable feature of the reaction is that the stronger Ph-Obond is cleaved rather than the weaker aliphatic O-R bond. C1 [Wang, Meng; Shi, Hui; Camaioni, Donald M.; Lercher, Johannes A.] Inst Integrated Catalysis, Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. [Lercher, Johannes A.] Tech Univ Munich, Dept Chem, Lichtenbergstrasse 4, D-85748 Garching, Germany. [Lercher, Johannes A.] Catalysis Res Inst, Lichtenbergstrasse 4, D-85748 Garching, Germany. RP Lercher, JA (reprint author), Inst Integrated Catalysis, Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA.; Lercher, JA (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstrasse 4, D-85748 Garching, Germany.; Lercher, JA (reprint author), Catalysis Res Inst, Lichtenbergstrasse 4, D-85748 Garching, Germany. EM Johannes.Lercher@ch.tum.de OI Lercher, Johannes/0000-0002-2495-1404; Wang, Meng/0000-0002-3380-3534 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; DOE's Office of Biological and Environmental Research at Pacific Northwest National Laboratory FX This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Portions of the work were performed at the William R. Wiley Environmental Molecular Science Laboratory, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory, a multi-program national laboratory operated for DOE by Battelle Memorial Institute. NR 31 TC 0 Z9 0 U1 14 U2 14 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PD FEB 13 PY 2017 VL 56 IS 8 BP 2110 EP 2114 DI 10.1002/anie.201611076 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA EP4AQ UT WOS:000397323300025 PM 28097757 ER PT J AU Ng, NL Brown, SS Archibald, AT Atlas, E Cohen, RC Crowley, JN Day, DA Donahue, NM Fry, JL Fuchs, H Griffin, RJ Guzman, MI Herrmann, H Hodzic, A Iinuma, Y Jimenez, JL Kiendler-Scharr, A Lee, BH Luecken, DJ Mao, JQ McLaren, R Mutzel, A Osthoff, HD Ouyang, B Picquet-Varrault, B Platt, U Pye, HOT Rudich, Y Schwantes, RH Shiraiwa, M Stutz, J Thornton, JA Tilgner, A Williams, BJ Zaveri, RA AF Ng, Nga Lee Brown, Steven S. Archibald, Alexander T. Atlas, Elliot Cohen, Ronald C. Crowley, John N. Day, Douglas A. Donahue, Neil M. Fry, Juliane L. Fuchs, Hendrik Griffin, Robert J. Guzman, Marcelo I. Herrmann, Hartmut Hodzic, Alma Iinuma, Yoshiteru Jimenez, Jose L. Kiendler-Scharr, Astrid Lee, Ben H. Luecken, Deborah J. Mao, Jingqiu McLaren, Robert Mutzel, Anke Osthoff, Hans D. Ouyang, Bin Picquet-Varrault, Benedicte Platt, Ulrich Pye, Havala O. T. Rudich, Yinon Schwantes, Rebecca H. Shiraiwa, Manabu Stutz, Jochen Thornton, Joel A. Tilgner, Andreas Williams, Brent J. Zaveri, Rahul A. TI Nitrate radicals and biogenic volatile organic compounds: oxidation, mechanisms, and organic aerosol SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID GAS-PHASE REACTIONS; IONIZATION MASS-SPECTROMETRY; SOUTHEASTERN UNITED-STATES; DIFFERENTIAL OPTICAL-ABSORPTION; IN-SITU DETECTION; RING-DOWN SPECTROSCOPY; CONTINENTAL BOUNDARY-LAYER; METHYL VINYL KETONE; VAPOR WALL LOSS; INDUCED FLUORESCENCE TECHNIQUE AB Oxidation of biogenic volatile organic compounds (BVOC) by the nitrate radical (NO3) represents one of the important interactions between anthropogenic emissions related to combustion and natural emissions from the biosphere. This interaction has been recognized for more than 3 decades, during which time a large body of research has emerged from laboratory, field, and modeling studies. NO3-BVOC reactions influence air quality, climate and visibility through regional and global budgets for reactive nitrogen (particularly organic nitrates), ozone, and organic aerosol. Despite its long history of research and the significance of this topic in atmospheric chemistry, a number of important uncertainties remain. These include an incomplete understanding of the rates, mechanisms, and organic aerosol yields for NO3-BVOC reactions, lack of constraints on the role of heterogeneous oxidative processes associated with the NO3 radical, the difficulty of characterizing the spatial distributions of BVOC and NO3 within the poorly mixed nocturnal atmosphere, and the challenge of constructing appropriate boundary layer schemes and non-photochemical mechanisms for use in state-of-the-art chemical transport and chemistry-climate models. This review is the result of a workshop of the same title held at the Georgia Institute of Technology in June 2015. The first half of the review summarizes the current literature on NO3-BVOC chemistry, with a particular focus on recent advances in instrumentation and models, and in organic nitrate and secondary organic aerosol (SOA) formation chemistry. Building on this current understanding, the second half of the review outlines impacts of NO3-BVOC chemistry on air quality and climate, and suggests critical research needs to better constrain this interaction to improve the predictive capabilities of atmospheric models. C1 [Ng, Nga Lee] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. [Ng, Nga Lee] Georgia Inst Technol, Sch Earth & Atmospher Sci, Atlanta, GA 30332 USA. [Brown, Steven S.] NOAA, Div Chem Sci, Earth Syst Res Lab, Boulder, CO USA. [Brown, Steven S.; Day, Douglas A.] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. [Archibald, Alexander T.; Day, Douglas A.; Jimenez, Jose L.] Univ Cambridge, Natl Ctr Atmospher Sci, Cambridge, England. [Atlas, Elliot] Univ Miami, RSMAS, Dept Atmospher Sci, Miami, FL USA. [Cohen, Ronald C.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Crowley, John N.] Max Planck Inst Chem, Div Atmospher Chem, Mainz, Germany. [Day, Douglas A.; Jimenez, Jose L.] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA. [Donahue, Neil M.] Carnegie Mellon Univ, Ctr Atmospher Particle Studies, Pittsburgh, PA 15213 USA. [Fry, Juliane L.] Reed Coll, Dept Chem, Portland, OR USA. [Fuchs, Hendrik; Kiendler-Scharr, Astrid] Forschungszentrum Julich, Inst Energ & Klimaforschung Troposphare IEK 8, Julich, Germany. [Griffin, Robert J.] Rice Univ, Dept Civil & Environm Engn, Houston, TX USA. [Guzman, Marcelo I.] Univ Kentucky, Dept Chem, Lexington, KY 40506 USA. [Herrmann, Hartmut; Iinuma, Yoshiteru; Mutzel, Anke; Tilgner, Andreas] Leibniz Inst Tropospher Res, Atmospher Chem Dept, Leipzig, Germany. [Hodzic, Alma] Natl Ctr Atmospher Res, Atmospher Chem Observat & Modeling, POB 3000, Boulder, CO 80307 USA. [Lee, Ben H.] Univ Washington, Dept Atmospher Sci, Seattle, WA 98195 USA. [Luecken, Deborah J.; Pye, Havala O. T.] US EPA, Natl Exposure Res Lab, Res Triangle Pk, NC 27711 USA. [Mao, Jingqiu] Princeton Univ, Program Atmospher & Ocean Sci, Princeton, NJ 08544 USA. [Mao, Jingqiu] Natl Ocean & Atmospher Adm, Geophys Fluid Dynam Lab, Princeton, NJ USA. [McLaren, Robert] York Univ, Ctr Atmospher Chem, Toronto, ON, Canada. [Osthoff, Hans D.] Univ Calgary, Dept Chem, Calgary, AB, Canada. [Ouyang, Bin] Univ Cambridge, Dept Chem, Cambridge, England. [Picquet-Varrault, Benedicte] Univ Paris Est Creteil & I Paris Diderot, Inst Pierre Simon Laplace, CNRS, Lab Interuniv Syst Atmospher, Creteil, France. [Platt, Ulrich] Heidelberg Univ, Inst Environm Phys, Heidelberg, Germany. [Rudich, Yinon] Weizmann Inst Sci, Dept Earth & Planetary Sci, Rehovot, Israel. [Schwantes, Rebecca H.] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA. [Shiraiwa, Manabu] Univ Calif Irvine, Dept Chem, Irvine, CA 92717 USA. [Stutz, Jochen] Univ Calif Los Angeles, Dept Atmospher & Ocean Sci, Los Angeles, CA USA. [Williams, Brent J.] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO USA. [Zaveri, Rahul A.] Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Mao, Jingqiu] Univ Alaska Fairbanks, Inst Geophys, Fairbanks, AK 99775 USA. [Mao, Jingqiu] Univ Alaska Fairbanks, Dept Chem & Biochem, Fairbanks, AK USA. RP Ng, NL (reprint author), Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA.; Ng, NL (reprint author), Georgia Inst Technol, Sch Earth & Atmospher Sci, Atlanta, GA 30332 USA.; Brown, SS (reprint author), NOAA, Div Chem Sci, Earth Syst Res Lab, Boulder, CO USA.; Brown, SS (reprint author), Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. EM ng@chbe.gatech.edu; steven.s.brown@noaa.gov RI Mao, Jingqiu/F-2511-2010; Shiraiwa, Manabu/A-6246-2010 OI Mao, Jingqiu/0000-0002-4774-9751; Shiraiwa, Manabu/0000-0003-2532-5373 FU International Global Atmospheric Chemistry project (IGAC); US National Science Foundation (NSF) [AGS-1541331, AGS-1644979]; NSF CAREER [AGS-1555034, CHE-1255290]; US Environmental Protection Agency STAR (Early Career) [RD-83540301]; NOAA Atmospheric Chemistry, Carbon Cycle and Climate program; NERC [NE/M00273X/1]; NSF [AGS-0753200, AGS-1352972, AGS-1360834, EPA 83587701-0, AGS-1240604, AGS 1360745]; NOAA Climate Program Office's AC4 program [NA13OAR4310063 (Colorado)/NA13OAR4310070]; NSERC [RGPIN/183982-2012]; DARK KNIGHT project - DFG [HE 3086/25-1]; French National Agency for Research [ONCEM-ANR-12-BS06-0017-01]; USA-Israel Binational Science Foundation (BSF) [2012013]; Henri Gutwirth Foundation; NOAA Climate Program Office grant [NA13OAR4310071]; NOAA Climate and Global Change Postdoctoral Fellowship; US Department of Energy (DOE) Atmospheric System Research (ASR) program [DE-AC06-76RLO 1830] FX The authors acknowledge support from the International Global Atmospheric Chemistry project (IGAC), the US National Science Foundation (NSF grants AGS-1541331 and AGS-1644979), and Georgia Tech College of Engineering and College of Sciences for support of the workshop on nitrate radicals and biogenic hydrocarbons that led to this review article. N. L. Ng acknowledges support from NSF CAREER AGS-1555034 and US Environmental Protection Agency STAR (Early Career) RD-83540301. S. S. Brown acknowledges support from the NOAA Atmospheric Chemistry, Carbon Cycle and Climate program. A. T. Archibald and B. Ouyang thank NERC for funding through NE/M00273X/1. E. Atlas acknowledges NSF grant AGS-0753200. R. C. Cohen acknowledges NSF grant AGS-1352972. J. N. Crowley acknowledges the Max Planck Society. J. L. Fry, D. A. Day, and J. L. Jimenez acknowledge support from the NOAA Climate Program Office's AC4 program, award no. NA13OAR4310063 (Colorado)/NA13OAR4310070 (Reed). N. M. Donahue acknowledges NSF AGS-1447056. M. I. Guzman wishes to acknowledge support from NSF CAREER award (CHE-1255290). J. L. Jimenez and D. A. Day acknowledge support from NSF AGS-1360834 and EPA 83587701-0. R. McLaren acknowledges NSERC grant RGPIN/183982-2012. H. Herrmann, A. Tilgner, and A. Mutzel acknowledge the DARK KNIGHT project funded by DFG under HE 3086/25-1. B. Picquet-Varrault acknowledges support from the French National Agency for Research (project ONCEM-ANR-12-BS06-0017-01). R. H. Schwantes acknowledges NSF AGS-1240604. Y. Rudich and S. S. Brown acknowledge support from the USA-Israel Binational Science Foundation (BSF) grant no. 2012013. Y. Rudich acknowledges support from the Henri Gutwirth Foundation. J. Mao acknowledges support from the NOAA Climate Program Office grant no. NA13OAR4310071. J. A. Thornton acknowledges support from NSF AGS 1360745. B. H. Lee was supported by the NOAA Climate and Global Change Postdoctoral Fellowship. R. A. Zaveri acknowledges support from the US Department of Energy (DOE) Atmospheric System Research (ASR) program under contract DE-AC06-76RLO 1830 at Pacific Northwest National Laboratory. The US Environmental Protection Agency (EPA), through its Office of Research and Development (ORD), collaborated in the research described herein. It has been subjected to Agency administrative review and approved for publication, but may not necessarily reflect official Agency policy. NR 456 TC 2 Z9 2 U1 8 U2 8 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PD FEB 13 PY 2017 VL 17 IS 3 BP 2103 EP 2162 DI 10.5194/acp-17-2103-2017 PG 60 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EM1WC UT WOS:000395106900002 ER PT J AU Vining, KJ Johnson, SR Ahkami, A Lange, I Parrish, AN Trapp, SC Croteau, RB Straub, SCK Pandelova, I Lange, BM AF Vining, Kelly J. Johnson, Sean R. Ahkami, Amirhossein Lange, Iris Parrish, Amber N. Trapp, Susan C. Croteau, Rodney B. Straub, Shannon C. K. Pandelova, Iovanna Lange, B. Markus TI Draft Genome Sequence of Mentha longifolia and Development of Resources for Mint Cultivar Improvement SO MOLECULAR PLANT LA English DT Article DE aromatic plant; essential oil; genome; mint; Verticillium wilt ID ESSENTIAL OIL COMPOSITION; RESISTANCE GENE ANALOGS; X-PIPERITA L.; AGROBACTERIUM-TUMEFACIENS; MEDIATED TRANSFORMATION; FUTURE OPPORTUNITIES; LTR-RETROTRANSPOSONS; TRIBE MENTHEAE; WIDE ANALYSIS; SSR MARKERS AB The genus Mentha encompasses mint species cultivated for their essential oils, which are formulated into a vast array of consumer products. Desirable oil characteristics and resistance to the fungal disease Verticillium wilt are top priorities for the mint industry. However, cultivated mints have complex polyploid genomes and are sterile. Breeding efforts, therefore, require the development of genomic resources for fertile mint species. Here, we present draft de novo genome and plastome assemblies for a wilt-resistant South African accession of Mentha longifolia (L.) Huds., a diploid species ancestral to cultivated peppermint and spearmint. The 353 Mb genome contains 35 597 predicted protein-coding genes, including 292 disease resistance gene homologs, and nine genes determining essential oil characteristics. A genetic linkage map ordered 1397 genome scaffolds on 12 pseudochromosomes. More than two million simple sequence repeats were identified, which will facilitate molecular marker development. The M. longifolia genome is a valuable resource for both metabolic engineering and molecular breeding. This is exemplified by employing the genome sequence to clone and functionally characterize the promoters in a peppermint cultivar, and demonstrating the utility of a glandular trichome-specific promoter to increase expression of a biosynthetic gene, thereby modulating essential oil composition. C1 [Vining, Kelly J.; Pandelova, Iovanna] Oregon State Univ, Dept Hort, Corvallis, OR 97331 USA. [Johnson, Sean R.; Ahkami, Amirhossein; Lange, Iris; Parrish, Amber N.; Trapp, Susan C.; Croteau, Rodney B.; Lange, B. Markus] Washington State Univ, Inst Biol Chem, MJ Murdock Metabol Lab, Pullman, WA 99164 USA. [Straub, Shannon C. K.] Hobart & William Smith Coll, Dept Biol, Geneva, NY 14456 USA. [Ahkami, Amirhossein] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Trapp, Susan C.] Medifluidics Inc, Ft Collins, CO 80525 USA. RP Vining, KJ (reprint author), Oregon State Univ, Dept Hort, Corvallis, OR 97331 USA.; Lange, BM (reprint author), Washington State Univ, Inst Biol Chem, MJ Murdock Metabol Lab, Pullman, WA 99164 USA. EM kelly.vining@oregonstate.edu; lange-m@wsu.edu FU Mint Industry Research Council [FA594B]; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy [DE-SC0001553] FX The sequencing, assembly, and annotation of the M. longifolia genome was supported by grants from the Mint Industry Research Council (grant no. FA594B to K.J.V. and B.M.L.). The testing of promoter function was supported by a grant from the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy (grant no. DE-SC0001553 to B.M.L.). NR 81 TC 0 Z9 0 U1 2 U2 2 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 1674-2052 EI 1752-9867 J9 MOL PLANT JI Mol. Plant. PD FEB 13 PY 2017 VL 10 IS 2 BP 323 EP 339 DI 10.1016/j.molp.2016.10.018 PG 17 WC Biochemistry & Molecular Biology; Plant Sciences SC Biochemistry & Molecular Biology; Plant Sciences GA EO9TP UT WOS:000397031300009 PM 27867107 ER PT J AU DeVetter, BM Bernacki, BE Bennett, WD Schemer-Kohrn, A Alvine, KJ AF DeVetter, Brent M. Bernacki, Bruce E. Bennett, Wendy D. Schemer-Kohrn, Alan Alvine, Kyle J. TI Tamper indicating gold nanocup plasmonic films SO APPLIED PHYSICS LETTERS LA English DT Article ID ALUMINUM; NANOPARTICLES AB The spectral signatures of nanoplasmonic films are both robust and tailorable with optical responses ranging from the visible to the near-infrared. We present the development of flexible, elastomeric nanoplasmonic films consisting of periodic arrays of gold nanocups as tamper indicating films. Gold nanocups have polarization-sensitive optical properties that may be manufactured into films that offer unique advantages for tamper indication. These flexible films can be made quickly and at low-cost using the commercially available monodisperse polystyrene nanospheres through self-assembly followed by plasma etching, metal deposition, and lift-off from a sacrificial substrate. The polarization-and angle-dependent optical spectroscopic measurements were performed to characterize the fabricated films. Using polarization-sensitive hyperspectral imaging, we demonstrate how these films can be applied to tamper indication and counterfeit resistance applications. Published by AIP Publishing. C1 [DeVetter, Brent M.; Bernacki, Bruce E.; Bennett, Wendy D.; Schemer-Kohrn, Alan; Alvine, Kyle J.] Pacific Northwest Natl Lab, Richland, WA 99354 USA. RP Alvine, KJ (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA. EM kyle.alvine@pnnl.gov FU Department of Energy (DOE) [DE-AC05-76RL01830]; PNNL National Security Directorate Laboratory Directed Research and Development (LDRD) FX This research was performed at the Pacific Northwest National Laboratory (PNNL), which is operated by the Battelle Memorial Institute for the Department of Energy (DOE) under Contract No. DE-AC05-76RL01830. The authors gratefully acknowledge support from the PNNL National Security Directorate Laboratory Directed Research and Development (LDRD) funding. NR 24 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 13 PY 2017 VL 110 IS 7 AR 071101 DI 10.1063/1.4975936 PG 5 WC Physics, Applied SC Physics GA EL6VY UT WOS:000394761700001 ER PT J AU Komar, A Fang, Z Bohn, J Sautter, J Decker, M Miroshnichenko, A Pertsch, T Brener, I Kivshar, YS Staude, I Neshev, DN AF Komar, Andrei Fang, Zheng Bohn, Justus Sautter, Jurgen Decker, Manuel Miroshnichenko, Andrey Pertsch, Thomas Brener, Igal Kivshar, Yuri S. Staude, Isabelle Neshev, Dragomir N. TI Electrically tunable all-dielectric optical metasurfaces based on liquid crystals SO APPLIED PHYSICS LETTERS LA English DT Article ID WAVE-FRONT CONTROL; VISIBLE FREQUENCIES; HIGH-TRANSMISSION; POLARIZATION; RESONANCES; NANOSTRUCTURES; METAMATERIALS; METADEVICES AB We demonstrate electrical tuning of the spectral response of a Mie-resonant dielectric metasurface consisting of silicon nanodisks embedded into liquid crystals. We use the reorientation of nematic liquid crystals in a moderate applied electric field to alter the anisotropic permittivity tensor around the metasurface. By switching a control voltage "on" and "off," we induce a large spectral shift of the metasurface resonances, resulting in an absolute transmission modulation of up to 75%. Our experimental demonstration of voltage control of dielectric metasurfaces paves the way for new types of electrically tunable metadevices, including dynamic displays and holograms. Published by AIP Publishing. C1 [Komar, Andrei; Fang, Zheng; Sautter, Jurgen; Decker, Manuel; Miroshnichenko, Andrey; Kivshar, Yuri S.; Staude, Isabelle; Neshev, Dragomir N.] Australian Natl Univ, Nonlinear Phys Ctr, Canberra, ACT 2601, Australia. [Komar, Andrei; Fang, Zheng; Sautter, Jurgen; Decker, Manuel; Miroshnichenko, Andrey; Kivshar, Yuri S.; Staude, Isabelle; Neshev, Dragomir N.] Australian Natl Univ, Ctr Ultrahigh Bandwidth Devices Opt Syst CUDOS, Res Sch Phys & Engn, Canberra, ACT 2601, Australia. [Bohn, Justus; Pertsch, Thomas; Staude, Isabelle] Friedrich Schiller Univ Jena, Inst Appl Phys, Abbe Ctr Photon, D-07745 Jena, Germany. [Brener, Igal] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. RP Neshev, DN (reprint author), Australian Natl Univ, Nonlinear Phys Ctr, Canberra, ACT 2601, Australia.; Neshev, DN (reprint author), Australian Natl Univ, Ctr Ultrahigh Bandwidth Devices Opt Syst CUDOS, Res Sch Phys & Engn, Canberra, ACT 2601, Australia. EM Dragomir.Neshev@anu.edu.au OI Miroshnichenko, Andrey/0000-0001-9607-6621 FU Australian Research Council; Thuringian State Government within its ProExcellence initiative (ACP); U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Erasmus Mundus NANOPHI project [2013 5659/002-001] FX The authors acknowledge the financial support from the Australian Research Council and the Thuringian State Government within its ProExcellence initiative (ACP 2020). This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. The authors acknowledge their participation in the Erasmus Mundus NANOPHI project under Contract No. 2013 5659/002-001. NR 31 TC 0 Z9 0 U1 9 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 13 PY 2017 VL 110 IS 7 AR 071109 DI 10.1063/1.4976504 PG 4 WC Physics, Applied SC Physics GA EL6VY UT WOS:000394761700009 ER PT J AU Smith, SW Kitahara, AR Rodriguez, MA Henry, MD Brumbach, MT Ihlefeld, JF AF Smith, S. W. Kitahara, A. R. Rodriguez, M. A. Henry, M. D. Brumbach, M. T. Ihlefeld, J. F. TI Pyroelectric response in crystalline hafnium zirconium oxide (Hf1-xZrxO2) thin films SO APPLIED PHYSICS LETTERS LA English DT Article ID HFO2; FERROELECTRICITY AB Pyroelectric coefficients were measured for 20 nm thick crystalline hafnium zirconium oxide (Hf1-xZrxO2) thin films across a composition range of 0 <= x <= 1. Pyroelectric currents were collected near room temperature under zero applied bias and a sinusoidal oscillating temperature profile to separate the influence of non-pyroelectric currents. The pyroelectric coefficient was observed to correlate with zirconium content, increased orthorhombic/tetragonal phase content, and maximum polarization response. The largest measured absolute value was 48 mu Cm-2 K-1 for a composition with x = 0.64, while no pyroelectric response was measured for compositions which displayed no remanent polarization (x = 0, 0.91, and 1). Published by AIP Publishing. C1 [Smith, S. W.; Kitahara, A. R.; Rodriguez, M. A.; Henry, M. D.; Brumbach, M. T.; Ihlefeld, J. F.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Kitahara, A. R.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. RP Ihlefeld, JF (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. EM jihlefe@sandia.gov FU Laboratory Directed Research and Development Program at Sandia National Laboratories [DE-AC04- 94AL85000] FX The authors gratefully acknowledge Dr. Paul G. Clem for his critical review of this manuscript. This work was supported by the Laboratory Directed Research and Development Program at Sandia National Laboratories, a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04- 94AL85000. NR 26 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD FEB 13 PY 2017 VL 110 IS 7 AR 072901 DI 10.1063/1.4976519 PG 5 WC Physics, Applied SC Physics GA EL6VY UT WOS:000394761700038 ER PT J AU Xu, Q Song, ZH Zhu, CY Tao, CC Kang, LF Liu, W He, F Yan, J Sang, T AF Xu, Qin Song, Zhihong Zhu, Caiyun Tao, Chengcheng Kang, Lifang Liu, Wei He, Fei Yan, Juan Sang, Tao TI Systematic comparison of lncRNAs with protein coding mRNAs in population expression and their response to environmental change SO BMC PLANT BIOLOGY LA English DT Article DE Population transcriptome; lncRNAs; Miscanthus lutarioriparius; Co expression; Environmental response; Expression diversity ID LONG NONCODING RNAS; MISCANTHUS ENERGY CROPS; WATER-USE EFFICIENCY; GENE-EXPRESSION; LOESS PLATEAU; REVEALS; TRANSCRIPTOME; STRESS; SEQUENCE; CANCER AB Background: Long non-coding RNA (lncRNA) is a class of non-coding RNA with important regulatory roles in biological process of organisms. The systematic comparison of lncRNAs with protein coding mRNAs in population expression and their response to environmental change are still poorly understood. Here we identified 17,610 lncRNAs and calculated their expression levels based on RNA-seq of 80 individuals of Miscanthus lutarioriparius from two environments, the nearly native habitats and transplanted field, respectively. Results: LncRNAs had significantly higher expression diversity and lower expression frequency in population than protein coding mRNAs in both environments, which suggested that lncRNAs may experience more relaxed selection or divergent evolution in population compared with protein coding RNAs. In addition, the increase of expression diversity for lncRNAs was always significantly higher and the magnitude of fold change of expression in new stress environment was significantly larger than protein-coding mRNAs. These results suggested that lncRNAs may be more sensitive to environmental change than protein-coding mRNAs. Analysis of environment-robust and environment-specific lncRNA-mRNA co-expression network between two environments revealed the characterization of lncRNAs in response to environmental change. Furthermore, candidate lncRNAs contributing to water use efficiency (WUE) identified based on the WUE-lncRNA-mRNA co-expression network suggested the roles of lncRNAs in response to environmental change. Conclusion: Our study provided a comprehensive understanding of expression characterization of lncRNAs in population for M. lutarioriparius under field condition, which would be useful to explore the roles of lncRNAs and could accelerate the process of adaptation in new environment for many plants. C1 [Xu, Qin; Song, Zhihong; Tao, Chengcheng; Kang, Lifang; Sang, Tao] Chinese Acad Sci, Inst Bot, Key Lab Plant Resources, Beijing 100093, Peoples R China. [Xu, Qin; Song, Zhihong; Tao, Chengcheng; Kang, Lifang; Sang, Tao] Chinese Acad Sci, Inst Bot, Beijing Bot Garden, Beijing 100093, Peoples R China. [Zhu, Caiyun; Liu, Wei; Sang, Tao] Chinese Acad Sci, Inst Bot, State Key Lab Systemat & Evolutionary Bot, Beijing 100093, Peoples R China. [Song, Zhihong; Zhu, Caiyun; Tao, Chengcheng] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [He, Fei] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. [Yan, Juan] Chinese Acad Sci, Key Lab Plant Germplasm Enhancement & Special Agr, Wuhan Bot Garden, Wuhan 430074, Hubei, Peoples R China. RP Sang, T (reprint author), Chinese Acad Sci, Inst Bot, Key Lab Plant Resources, Beijing 100093, Peoples R China.; Sang, T (reprint author), Chinese Acad Sci, Inst Bot, Beijing Bot Garden, Beijing 100093, Peoples R China.; Sang, T (reprint author), Chinese Acad Sci, Inst Bot, State Key Lab Systemat & Evolutionary Bot, Beijing 100093, Peoples R China. EM sang@ibcas.ac.cn OI He, Fei/0000-0002-1165-3248 FU National Natural Science Foundation of China [31500186]; Key Program of the National Natural Science Foundation of China [91131902] FX The work was supported by grants from the National Natural Science Foundation of China (No. 31500186) in analysis and writing the manuscript and Key Program of the National Natural Science Foundation of China (No. 91131902) in the design of the study and collection. NR 71 TC 0 Z9 0 U1 3 U2 3 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1471-2229 J9 BMC PLANT BIOL JI BMC Plant Biol. PD FEB 13 PY 2017 VL 17 AR 42 DI 10.1186/s12870-017-0984-8 PG 15 WC Plant Sciences SC Plant Sciences GA EL7SR UT WOS:000394821400001 PM 28193161 ER PT J AU Lu, ZZ Godfrey, HGW da Silva, I Cheng, YQ Savage, M Tuna, F McInnes, EJL Teat, SJ Gagnon, KJ Frogley, MD Manuel, P Rudic, S Ramirez-Cuesta, AJ Easun, TL Yang, SH Schroder, M AF Lu, Zhenzhong Godfrey, Harry G. W. da Silva, Ivan Cheng, Yongqiang Savage, Mathew Tuna, Floriana McInnes, Eric J. L. Teat, Simon J. Gagnon, Kevin J. Frogley, Mark D. Manuel, Pascal Rudic, Svemir Ramirez-Cuesta, Anibal J. Easun, Timothy L. Yang, Sihai Schroeder, Martin TI Modulating supramolecular binding of carbon dioxide in a redox-active porous metal-organic framework SO NATURE COMMUNICATIONS LA English DT Article ID COORDINATION POLYMER; MESOPOROUS MATERIALS; SINGLE-CRYSTAL; CO2; ADSORPTION; CAPTURE; HOST; OXIDATION; STORAGE; GAS AB Hydrogen bonds dominate many chemical and biological processes, and chemical modification enables control and modulation of host-guest systems. Here we report a targeted modification of hydrogen bonding and its effect on guest binding in redox-active materials. MFM-300(V-III) {[V-III (2)(OH)(2)( L)], LH4 = biphenyl-3,3',5,5' -tetracarboxylic acid} can be oxidized to isostructural MFM-300(V-IV), [(V2O2)-O-IV(L)], in which deprotonation of the bridging hydroxyl groups occurs. MFM-300(V-III) shows the second highest CO2 uptake capacity in metal-organic framework materials at 298 K and 1 bar (6.0 mmol g(-1)) and involves hydrogen bonding between the OH group of the host and the O-donor of CO2, which binds in an end-on manner, OH center dot center dot center dot O-CO2 = 1.863(1)angstrom. In contrast, CO2- loaded MFM- 300(V-IV) shows CO2 bound side-on to the oxy group and sandwiched between two phenyl groups involving a unique O-CO2 center dot center dot center dot c. g(.phenyl) interaction [3.069(2), 3.146(3) angstrom]. The macroscopic packing of CO2 in the pores is directly influenced by these primary binding sites. C1 [Lu, Zhenzhong; Godfrey, Harry G. W.; Savage, Mathew; Tuna, Floriana; McInnes, Eric J. L.; Yang, Sihai; Schroeder, Martin] Univ Manchester, Sch Chem, Oxford Rd, Manchester M13 9PL, Lancs, England. [da Silva, Ivan; Manuel, Pascal; Rudic, Svemir] STFC Rutherford Appleton Lab, ISIS Facil, Chilton OX11 0QX, Oxon, England. [Cheng, Yongqiang; Ramirez-Cuesta, Anibal J.] Oak Ridge Natl Lab, CEMD, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [Teat, Simon J.; Gagnon, Kevin J.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Frogley, Mark D.] Diamond Light Source, Harwell Sci Campus, Didcot OX11 0DE, Oxon, England. [Easun, Timothy L.] Cardiff Univ, Sch Chem, Cardiff CF10 3XQ, S Glam, Wales. RP Yang, SH; Schroder, M (reprint author), Univ Manchester, Sch Chem, Oxford Rd, Manchester M13 9PL, Lancs, England. EM Sihai.Yang@manchester.ac.uk; M.Schroder@manchester.ac.uk RI Schroder, Martin/I-5432-2013; Ramirez-Cuesta, Timmy/A-4296-2010; OI Schroder, Martin/0000-0001-6992-0700; Ramirez-Cuesta, Timmy/0000-0003-1231-0068; Easun, Timothy/0000-0002-0713-2642; da Silva, Ivan/0000-0002-4472-9675; Savage, Mathew/0000-0002-9078-1845 FU EPSRC; ERC; University of Manchester; Laboratory Directed Research and Development program at the Oak Ridge National Laboratory [LDRD 7739]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0001015] FX We thank EPSRC, ERC and University of Manchester for funding. We thank EPSRC for funding of the UK National EPR Facility at Manchester. We are especially grateful to STFC and the ISIS Neutron Facility for access to the Beamlines TOSCA and WISH, to Diamond Light Source for access to Beamline B22, to the Advanced Light Source for access to Beamline 11.3.1 and to ORNL for access to Beamline VISION. The computing resources were made available through the VirtuES (Virtual Experiments in Spectroscopy) project, funded by Laboratory Directed Research and Development program (LDRD 7739) at the Oak Ridge National Laboratory. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The development of the gas cell used in this work was partially funded by the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0001015. NR 34 TC 1 Z9 1 U1 28 U2 28 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD FEB 13 PY 2017 VL 8 AR 14212 DI 10.1038/ncomms14212 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK8DP UT WOS:000394154400001 PM 28194014 ER PT J AU Olson, BV Klem, JF Kadlec, EA Kim, JK Goldflam, MD Hawkins, SD Tauke-Pedretti, A Coon, WT Fortune, TR Shaner, EA Flatte, ME AF Olson, B. V. Klem, J. F. Kadlec, E. A. Kim, J. K. Goldflam, M. D. Hawkins, S. D. Tauke-Pedretti, A. Coon, W. T. Fortune, T. R. Shaner, E. A. Flatte, M. E. TI Vertical Hole Transport and Carrier Localization in InAs/InAs1-xSbx Type-II Superlattice Heterojunction Bipolar Transistors SO PHYSICAL REVIEW APPLIED LA English DT Article ID SEMICONDUCTOR SUPERLATTICES; PHOTOLUMINESCENCE; DISORDER AB Heterojunction bipolar transistors are used to measure vertical hole transport in narrow-band-gap InAs/InAs1-xSbx type-II superlattices (T2SLs). Vertical hole mobilities (mu(h)) are reported and found to decrease rapidly from 360 cm(2)/Vs at 120 K to approximately 2 cm(2)/Vs at 30 K, providing evidence that holes are confined to localized states near the T2SL valence-miniband edge at low temperatures. Four distinct transport regimes are identified: (1) pure miniband transport, (2) miniband transport degraded by temporary capture of holes in localized states, (3) hopping transport between localized states in a mobility edge, and (4) hopping transport through defect states near the T2SL valence-miniband edge. Region (2) is found to have a thermal activation energy of epsilon(2) = 36 meV corresponding to the energy range of a mobility edge. Region (3) is found to have a thermal activation energy of epsilon(3) = 16 meV corresponding to the hopping transport activation energy. This description of vertical hole transport is analogous to electronic transport observed in disordered amorphous semiconductors displaying Anderson localization. For the T2SL, we postulate that localized states are created by disorder in the group-Valloy of the InAs1-xSbx hole well causing fluctuations in the T2SL valence-band energy. C1 [Olson, B. V.; Klem, J. F.; Kadlec, E. A.; Kim, J. K.; Goldflam, M. D.; Hawkins, S. D.; Tauke-Pedretti, A.; Coon, W. T.; Fortune, T. R.; Shaner, E. A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Flatte, M. E.] Univ Iowa, Dept Phys & Astron, Iowa City, IA 52242 USA. [Flatte, M. E.] Univ Iowa, Opt Sci & Technol Ctr, Iowa City, IA 52242 USA. [Olson, B. V.] Vixar Inc, 2950 Xenium Ave Lane North, Plymouth, MN 55441 USA. RP Olson, BV (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA.; Olson, BV (reprint author), Vixar Inc, 2950 Xenium Ave Lane North, Plymouth, MN 55441 USA. EM bolson@vixarinc.com; eashane@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC0494AL85000]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC0494AL85000. This work is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 29 TC 0 Z9 0 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2331-7019 J9 PHYS REV APPL JI Phys. Rev. Appl. PD FEB 13 PY 2017 VL 7 IS 2 AR 024016 DI 10.1103/PhysRevApplied.7.024016 PG 6 WC Physics, Applied SC Physics GA EK2GR UT WOS:000393746300004 ER PT J AU Helm, T Flicker, F Kealhofer, R Moll, PJW Hayes, IM Breznay, NP Li, Z Louie, SG Zhang, QR Balicas, L Moore, JE Analytis, JG AF Helm, T. Flicker, F. Kealhofer, R. Moll, P. J. W. Hayes, I. M. Breznay, N. P. Li, Z. Louie, S. G. Zhang, Q. R. Balicas, L. Moore, J. E. Analytis, J. G. TI Thermodynamic anomaly above the superconducting critical temperature in the quasi-one-dimensional superconductor Ta4Pd3Te16 SO PHYSICAL REVIEW B LA English DT Article ID CHARGE-DENSITY-WAVES; TRANSITION; ORDER; CONDUCTIVITY; 2H-TAS2; STATES; CDW AB We study the intrinsic electronic anisotropy and fermiology of the quasi-one-dimensional superconductor Ta4Pd3Te16. Below T* = 20 K, we detect a thermodynamic phase transition that predominantly affects the conductivity perpendicular to the quasi-one-dimensional chains. The transition relates to the presence of charge order that precedes superconductivity. Remarkably, the Fermi surface pockets detected by de Haas-van Alphen oscillations are unaffected by this transition, suggesting that the ordered state does not break any translational symmetries but rather alters the scattering of the quasiparticles themselves. C1 [Helm, T.; Flicker, F.; Kealhofer, R.; Moll, P. J. W.; Hayes, I. M.; Breznay, N. P.; Li, Z.; Louie, S. G.; Moore, J. E.; Analytis, J. G.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Helm, T.; Moll, P. J. W.; Hayes, I. M.; Breznay, N. P.; Moore, J. E.; Analytis, J. G.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Zhang, Q. R.; Balicas, L.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Helm, T.] Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany. RP Helm, T (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Helm, T (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Helm, T (reprint author), Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany. EM toni.helm@cpfs.mpg.de FU Office of Science, Office of Basic Energy Sciences (BES), of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231]; Quantum Materials FWP, U.S. DOE, BES, Materials Sciences and Engineering Division [DE-SC0002613]; Lindemann Trust Fellowship of the English Speaking Union; U.S. DOE, BES [DE-SC0002613] FX We would like to acknowledge the extremely helpful and efficient collaboration of S. J. Teat and K. J. Gagnon for characterizing and orienting the single crystals at beam line 11.3.1 of the Advanced Light Source (ALS) in Lawrence Berkeley National Laboratory in preparation of the individual experiments. We are grateful for the help of A. Frano in terms of performing measurements of the magnetic susceptibility in a Quantum Design SQUID magnetometer in the laboratory of R. J. Birgeneau. We thank K. R. Shirer and M. Baenitz for stimulating discussions. The ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences (BES), of the U.S. Department of Energy (DOE) under Contract No. DE-AC02-05CH11231. T.H. was supported by the Quantum Materials FWP, U.S. DOE, BES, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231. F.F. acknowledges financial support from a Lindemann Trust Fellowship of the English Speaking Union. L.B. is supported by the U.S. DOE, BES through Award No. DE-SC0002613. NR 44 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD FEB 13 PY 2017 VL 95 IS 7 AR 075121 DI 10.1103/PhysRevB.95.075121 PG 8 WC Physics, Condensed Matter SC Physics GA EK2FR UT WOS:000393743700002 ER PT J AU Carrington, ME Mrowczynski, S Schenke, B AF Carrington, M. E. Mrowczynski, St. Schenke, B. TI Momentum broadening in unstable quark-gluon plasma SO PHYSICAL REVIEW C LA English DT Article ID HEAVY-ION COLLISIONS AB Quark-gluon plasma produced at the early stage of ultrarelativistic heavy-ion collisions is unstable, if weakly coupled, due to the anisotropy of its momentum distribution. Chromomagnetic fields are spontaneously generated and can reach magnitudes much exceeding typical values of the fields in equilibrated plasma. We consider a high-energy test parton traversing an unstable plasma that is populated with strong fields. We study the momentum broadening parameter (q) over cap which determines the radiative energy loss of the test parton. We develop a formalism which gives (q) over cap as the solution of an initial value problem, and we focus on extremely oblate plasmas which are physically relevant for relativistic heavy-ion collisions. The parameter (q) over cap is found to be strongly dependent on time. For short times it is of the order of the equilibrium value, but at later times (q) over cap grows exponentially due to the interaction of the test parton with unstable modes and becomes much bigger than the value in equilibrium. The momentum broadening is also strongly directionally dependent and is largest when the test parton velocity is transverse to the beam axis. Consequences of our findings for the phenomenology of jet quenching in relativistic heavy-ion collisions are briefly discussed. C1 [Carrington, M. E.] Brandon Univ, Dept Phys, Brandon, MB R7A 6A9, Canada. [Carrington, M. E.] Winnipeg Inst Theoret Phys, Winnipeg, MB, Canada. [Mrowczynski, St.] Jan Kochanowski Univ Humanities & Sci, Inst Phys, Kielce, Poland. [Mrowczynski, St.] Natl Ctr Nucl Res, Warsaw, Poland. [Schenke, B.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. RP Carrington, ME (reprint author), Brandon Univ, Dept Phys, Brandon, MB R7A 6A9, Canada. EM carrington@brandonu.ca; Stanislaw.Mrowczynski@ncbj.gov.pl; bschenke@quark.phy.bnl.gov FU Natural Sciences and Engineering Research Council of Canada; DOE [DE-SC0012704]; DOE Office of Science Early Career Award FX M.E.C. is supported by the Natural Sciences and Engineering Research Council of Canada. B.P.S. is supported under DOE Contract No. DE-SC0012704 and acknowledges a DOE Office of Science Early Career Award. NR 25 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD FEB 13 PY 2017 VL 95 IS 2 AR 024906 DI 10.1103/PhysRevC.95.024906 PG 19 WC Physics, Nuclear SC Physics GA EK2FW UT WOS:000393744200002 ER PT J AU Figliozzi, P Sule, N Yan, ZJ Bao, Y Burov, S Gray, SK Rice, SA Vaikuntanathan, S Scherer, NF AF Figliozzi, Patrick Sule, Nishant Yan, Zijie Bao, Ying Burov, Stanislav Gray, Stephen K. Rice, Stuart A. Vaikuntanathan, Suriyanarayanan Scherer, Norbert F. TI Driven optical matter: Dynamics of electrodynamically coupled nanoparticles in an optical ring vortex SO PHYSICAL REVIEW E LA English DT Article ID ANGULAR-MOMENTUM TRANSFER; PARTICLES; LIGHT; BINDING; BEAM; MOTION; ROTATION; FORCES; FORMULATION; NANOWIRES AB To date investigations of the dynamics of driven colloidal systems have focused on hydrodynamic interactions and often employ optical (laser) tweezers for manipulation. However, the optical fields that provide confinement and drive also result in electrodynamic interactions that are generally neglected. We address this issue with a detailed study of interparticle dynamics in an optical ring vortex trap using 150-nm diameter Ag nanoparticles. We term the resultant electrodynamically interacting nanoparticles a driven optical matter system. We also show that a superior trap is created by using a Au nanoplate mirror in a retroreflection geometry, which increases the electric field intensity, the optical drive force, and spatial confinement. Using nanoparticles versus micron sized colloids significantly reduces the surface hydrodynamic friction allowing us to access small values of optical topological charge and drive force. We quantify a further 50% reduction of hydrodynamic friction when the nanoparticles are driven over the Au nanoplate mirrors versus over a mildly electrostatically repulsive glass surface. Further, we demonstrate through experiments and electrodynamics-Langevin dynamics simulations that the optical drive force and the interparticle interactions are not constant around the ring for linearly polarized light, resulting in a strong position-dependent variation in the nanoparticle velocity. The nonuniformity in the optical drive force is also manifest as an increase in fluctuations of interparticle separation, or effective temperature, as the optical driving force is increased. Finally, we resolve an open issue in the literature on periodic modulation of interparticle separation with comparative measurements of driven 300-nm-diameter polystyrene beads that also clearly reveal the significance of electrodynamic forces and interactions in optically driven colloidal systems. Therefore, the modulations in the optical forces and electrodynamic interactions that we demonstrate should not be neglected for dielectric particles and might give rise to some structural and dynamic features that have previously been attributed exclusively to hydrodynamic interactions. C1 [Figliozzi, Patrick; Rice, Stuart A.; Vaikuntanathan, Suriyanarayanan; Scherer, Norbert F.] Univ Chicago, Dept Chem, Chicago, IL 60637 USA. [Sule, Nishant; Yan, Zijie; Bao, Ying; Burov, Stanislav; Rice, Stuart A.; Vaikuntanathan, Suriyanarayanan; Scherer, Norbert F.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Gray, Stephen K.] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA. [Yan, Zijie] Clarkson Univ, Dept Chem & Biomol Engn, Potsdam, NY 13699 USA. [Burov, Stanislav] Bar Ilan Univ, Dept Phys, IL-5290002 Ramat Gan, Israel. RP Scherer, NF (reprint author), Univ Chicago, Dept Chem, Chicago, IL 60637 USA.; Scherer, NF (reprint author), Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. EM nfschere@uchicago.edu FU Basic Research Office of the Assistant Secretary of Defense for Research and Engineering; Office of Naval Research [N00014-16-1-2502]; U.S. Department of Energy Office of Science User Facility [DE-AC02-06CH11357]; University of Chicago National Science Foundation Materials Research and Engineering Center FX We thank C. Peterson for thoughtful discussions. The authors would like to acknowledge support from the Vannevar Bush Faculty Fellowship program sponsored by the Basic Research Office of the Assistant Secretary of Defense for Research and Engineering and funded by the Office of Naval Research through Grant No. N00014-16-1-2502. The simulations were performed at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility under Contract No. DE-AC02-06CH11357. We also acknowledge the University of Chicago National Science Foundation Materials Research and Engineering Center for partial support. NR 77 TC 0 Z9 0 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0045 EI 2470-0053 J9 PHYS REV E JI Phys. Rev. E PD FEB 13 PY 2017 VL 95 IS 2 AR 022604 DI 10.1103/PhysRevE.95.022604 PG 14 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA EK2GI UT WOS:000393745400011 PM 28298004 ER PT J AU Llorens, MG Griera, A Steinbach, F Bons, PD Gomez-Rivas, E Jansen, D Roessiger, J Lebensohn, RA Weikusat, I AF Llorens, Maria-Gema Griera, Albert Steinbach, Florian Bons, Paul D. Gomez-Rivas, Enrique Jansen, Daniela Roessiger, Jens Lebensohn, Ricardo A. Weikusat, Ilka TI Dynamic recrystallization during deformation of polycrystalline ice: insights from numerical simulations SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Article DE ice rheology; dynamic recrystallization; ice microstructure; non-basal activity; strain hardening ID POLAR ICE; GRAIN-GROWTH; SIMPLE SHEAR; SUBGRAIN BOUNDARIES; PHYSICAL-PROPERTIES; ANISOTROPIC GRAIN; TEXTURE EVOLUTION; CRYSTAL SIZE; CORE; STRAIN AB The flow of glaciers and polar ice sheets is controlled by the highly anisotropic rheology of ice crystals that have hexagonal symmetry (ice lh). To improve our knowledge of ice sheet dynamics, it is necessary to understand how dynamic recrystallization (DRX) controls ice microstructures and rheology at different boundary conditions that range from pure shear flattening at the top to simple shear near the base of the sheets. We present a series of two-dimensional numerical simulations that couple ice deformation with DRX of various intensities, paying special attention to the effect of boundary conditions. The simulations show how similar orientations of c-axis maxima with respect to the finite deformation direction develop regardless of the amount of DRX and applied boundary conditions. In pure shear this direction is parallel to the maximum compressional stress, while it rotates towards the shear direction in simple shear. This leads to strain hardening and increased activity of non-basal slip systems in pure shear and to strain softening in simple shear. Therefore, it is expected that ice is effectively weaker in the lower parts of the ice sheets than in the upper parts. Strain-rate localization occurs in all simulations, especially in simple shear cases. Recrystallization suppresses localization, which necessitates the activation of hard, non-basal slip systems. This article is part of the themed issue 'Microdynamics of ice'. C1 [Llorens, Maria-Gema; Steinbach, Florian; Bons, Paul D.; Roessiger, Jens; Weikusat, Ilka] Eberhard Karls Univ Tubingen, Dept Geosci, Tubingen, Germany. [Llorens, Maria-Gema; Steinbach, Florian; Jansen, Daniela; Weikusat, Ilka] Alfred Wegener Inst Polar & Marine Res, Bremerhaven, Germany. [Griera, Albert] Univ Autonoma Barcelona, Dept Geol, Barcelona, Spain. [Gomez-Rivas, Enrique] Univ Aberdeen, Sch Geosci, Aberdeen, Scotland. [Lebensohn, Ricardo A.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM USA. RP Llorens, MG (reprint author), Eberhard Karls Univ Tubingen, Dept Geosci, Tubingen, Germany.; Llorens, MG (reprint author), Alfred Wegener Inst Polar & Marine Res, Bremerhaven, Germany. EM maria-gema.llorens-verde@uni-tuebingen.de RI Lebensohn, Ricardo/A-2494-2008; Weikusat, Ilka/E-8826-2015; OI Lebensohn, Ricardo/0000-0002-3152-9105; Weikusat, Ilka/0000-0002-3023-6036; Gomez-Rivas, Enrique/0000-0002-1317-6289; Jansen, Daniela/0000-0002-4412-5820 FU programme on Recruitment of Excellent Researchers of the Eberhard Karls Universitat Tubingen; DFG [SPP 1158, BO 1776/12-1]; European Science Foundation FX M.-G. L. was funded by the programme on Recruitment of Excellent Researchers of the Eberhard Karls Universitat Tubingen. F.S. was funded by DFG (SPP 1158) grant BO 1776/12-1. The Microdynamics of Ice (MicroDICE) research network, funded by the European Science Foundation, is acknowledged for funding research visits of M.-G.L. NR 74 TC 3 Z9 3 U1 7 U2 7 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 1364-503X EI 1471-2962 J9 PHILOS T R SOC A JI Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. PD FEB 13 PY 2017 VL 375 IS 2086 AR 20150346 DI 10.1098/rsta.2015.0346 PG 24 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EH5VC UT WOS:000391840100004 ER PT J AU He, Y Zhou, ZQ Sun, YJ Liu, J Qin, H AF He, Yang Zhou, Zhaoqi Sun, Yajuan Liu, Jian Qin, Hong TI Explicit K-symplectic algorithms for charged particle dynamics SO PHYSICS LETTERS A LA English DT Article DE Lorentz force equation; K-symplectic integrator; Splitting method; Hamiltonian splitting; Energy preservation AB We study the Lorentz force equation of charged particle dynamics by considering its K-symplectic structure. As the Hamiltonian of the system can be decomposed as four parts, we are able to construct the numerical methods that preserve the K-symplectic structure based on Hamiltonian splitting technique. The newly derived numerical methods are explicit, and are shown in numerical experiments to be stable over long-term simulation. The error convergency as well as the long term energy conservation of the numerical solutions is also analyzed by means of the Darboux transformation. (C) 2016 Elsevier B.V. All rights reserved. C1 [He, Yang] Univ Sci & Technol Beijing, Sch Math & Phys, Beijing 100083, Peoples R China. [Zhou, Zhaoqi; Sun, Yajuan] Chinese Acad Sci, Acad Math & Syst Sci, LSEC, POB 2719, Beijing 100190, Peoples R China. [Sun, Yajuan] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Liu, Jian; Qin, Hong] Univ Sci & Technol China, Dept Modern Phys, Hefei 230026, Anhui, Peoples R China. [Liu, Jian; Qin, Hong] Univ Sci & Technol China, Sch Nucl Sci & Technol, Hefei 230026, Anhui, Peoples R China. [Liu, Jian] Chinese Acad Sci, Key Lab Geospace Environm, Hefei 230026, Anhui, Peoples R China. [Qin, Hong] Princeton Univ, Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. RP Sun, YJ (reprint author), Chinese Acad Sci, Acad Math & Syst Sci, LSEC, POB 2719, Beijing 100190, Peoples R China.; Sun, YJ (reprint author), Univ Chinese Acad Sci, Beijing 100049, Peoples R China. EM sunyj@lsec.cc.ac.cn FU National Natural Science Foundation of China [11271357, 11261140328, 11305171, 11321061, 11505185]; ITER-China Program [2014GB124005, 2015GB111003]; JSPS-NRF-NSFC A3 Foresight Program in the field of Plasma Physics [NSFC-11261140328] FX This research was supported by the National Natural Science Foundation of China (11271357, 11261140328, 11305171, 11321061, 11505185), by the ITER-China Program (2014GB124005, 2015GB111003), JSPS-NRF-NSFC A3 Foresight Program in the field of Plasma Physics (NSFC-11261140328). NR 12 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9601 EI 1873-2429 J9 PHYS LETT A JI Phys. Lett. A PD FEB 12 PY 2017 VL 381 IS 6 BP 568 EP 573 DI 10.1016/j.physleta.2016.12.031 PG 6 WC Physics, Multidisciplinary SC Physics GA EI8SE UT WOS:000392777100002 ER PT J AU Zuo, LD Zhu, MM Wu, CQ Zurawski, J AF Zuo, Liudong Zhu, Michelle M. Wu, Chase Q. Zurawski, Jason TI Fault-tolerant bandwidth reservation strategies for data transfers in high-performance networks SO COMPUTER NETWORKS LA English DT Article DE Bandwidth reservation; Bandwidth scheduling; Dynamic provisioning; High-performance networks; Fault tolerance ID RESOURCE RESERVATION; WIRELESS NETWORKS; LARGE-SCALE; OPTIMIZATION; ALGORITHMS; DESIGN AB Many next-generation e-science applications require fast and reliable transfer of large volumes of data with guaranteed performance, which is typically enabled by the bandwidth reservation service in high-performance networks. One prominent issue in such network environments with large footprints is that node and link failures are inevitable, hence potentially degrading the quality of data transfer. We consider two generic types of bandwidth reservation requests (BRRs) concerning data transfer reliability: (i) to achieve the highest data transfer reliability under a given data transfer deadline, and (ii) to achieve the earliest data transfer completion time while satisfying a given data transfer reliability requirement. We propose two periodic bandwidth reservation algorithms with rigorous optimality proofs to optimize the scheduling of individual BRRs within BRR batches. The efficacy of the proposed algorithms is illustrated through extensive simulations in comparison with scheduling algorithms widely adopted in production networks in terms of various performance metrics. (C) 2016 Elsevier B.V. All rights reserved. C1 [Zuo, Liudong] Calif State Univ Dominguez Hills, Dept Comp Sci, Carson, CA 90747 USA. [Zhu, Michelle M.] Montclair State Univ, Dept Comp Sci, Montclair, NJ 07043 USA. [Wu, Chase Q.] New Jersey Inst Technol, Dept Comp Sci, Newark, NJ 07102 USA. [Zurawski, Jason] Lawrence Berkeley Natl Lab, Sci Networking Div, Energy Sci Network, Berkeley, CA 94720 USA. RP Zuo, LD (reprint author), Calif State Univ Dominguez Hills, Dept Comp Sci, Carson, CA 90747 USA. EM lzuo@csudh.edu; zhumi@montclair.edu; chase.q.wu@njit.edu; zurawski@es.net NR 32 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1389-1286 EI 1872-7069 J9 COMPUT NETW JI Comput. Netw. PD FEB 11 PY 2017 VL 113 BP 1 EP 16 DI 10.1016/j.comnet.2016.11.003 PG 16 WC Computer Science, Hardware & Architecture; Computer Science, Information Systems; Engineering, Electrical & Electronic; Telecommunications SC Computer Science; Engineering; Telecommunications GA EK4XC UT WOS:000393930200001 ER PT J AU Sanchez, C Clampitt, J Kovacs, A Jain, B Garcia-Bellido, J Nadathur, S Gruen, D Hamaus, N Huterer, D Vielzeuf, P Amara, A Bonnett, C DeRose, J Hartley, WG Jarvis, M Lahav, O Miquel, R Rozo, E Rykoff, ES Sheldon, E Wechsler, RH Zuntz, J Abbott, TMC Abdalla, FB Annis, J Benoit-Levy, A Bernstein, GM Bernstein, RA Bertin, E Brooks, D Buckley-Geer, E Rosell, AC Kind, MC Carretero, J Crocce, M Cunha, CE D'Andrea, CB da Costa, LN Desai, S Diehl, HT Dietrich, JP Doel, P Evrard, AE Neto, AF Flaugher, B Fosalba, P Frieman, J Gaztanaga, E Gruendl, RA Gutierrez, G Honscheid, K James, DJ Krause, E Kuehn, K Lima, M Maia, MAG Marshall, JL Melchior, P Plazas, AA Reil, K Romer, AK Sanchez, E Schubnell, M Sevilla-Noarbe, I Smith, RC Soares-Santos, M Sobreira, F Suchyta, E Tarle, G Thomas, D Walker, AR Weller, J AF Sanchez, C. Clampitt, J. Kovacs, A. Jain, B. Garcia-Bellido, J. Nadathur, S. Gruen, D. Hamaus, N. Huterer, D. Vielzeuf, P. Amara, A. Bonnett, C. DeRose, J. Hartley, W. G. Jarvis, M. Lahav, O. Miquel, R. Rozo, E. Rykoff, E. S. Sheldon, E. Wechsler, R. H. Zuntz, J. Abbott, T. M. C. Abdalla, F. B. Annis, J. Benoit-Levy, A. Bernstein, G. M. Bernstein, R. A. Bertin, E. Brooks, D. Buckley-Geer, E. Carnero Rosell, A. Kind, M. Carrasco Carretero, J. Crocce, M. Cunha, C. E. D'Andrea, C. B. da Costa, L. N. Desai, S. Diehl, H. T. Dietrich, J. P. Doel, P. Evrard, A. E. Fausti Neto, A. Flaugher, B. Fosalba, P. Frieman, J. Gaztanaga, E. Gruendl, R. A. Gutierrez, G. Honscheid, K. James, D. J. Krause, E. Kuehn, K. Lima, M. Maia, M. A. G. Marshall, J. L. Melchior, P. Plazas, A. A. Reil, K. Romer, A. K. Sanchez, E. Schubnell, M. Sevilla-Noarbe, I. Smith, R. C. Soares-Santos, M. Sobreira, F. Suchyta, E. Tarle, G. Thomas, D. Walker, A. R. Weller, J. CA DES Collaboration TI Cosmic voids and void lensing in the Dark Energy Survey Science Verification data SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE gravitational lensing: weak; cosmology: observations; large-scale structure of Universe ID DIGITAL SKY SURVEY; COSMOLOGICAL PARAMETERS; DYNAMICAL PROPERTIES; GALAXY SURVEYS; DATA RELEASE; SDSS VOIDS; 1ST DATA; GRAVITY; SIMULATIONS; RESOLUTION AB Cosmic voids are usually identified in spectroscopic galaxy surveys, where 3D information about the large-scale structure of the Universe is available. Although an increasing amount of photometric data is being produced, its potential for void studies is limited since photometric redshifts induce line-of-sight position errors of >= 50 Mpc h(-1)which can render many voids undetectable. We present a new void finder designed for photometric surveys, validate it using simulations, and apply it to the high-quality photo-z redMaGiC galaxy sample of the DES Science Verification data. The algorithm works by projecting galaxies into 2D slices and finding voids in the smoothed 2D galaxy density field of the slice. Fixing the line-of-sight size of the slices to be at least twice the photo-z scatter, the number of voids found in simulated spectroscopic and photometric galaxy catalogues is within 20 per cent for all transverse void sizes, and indistinguishable for the largest voids (R-v >= 70 Mpc h(-1)). The positions, radii, and projected galaxy profiles of photometric voids also accurately match the spectroscopic void sample. Applying the algorithm to the DES-SV data in the redshift range 0.2 < z < 0.8, we identify 87 voids with comoving radii spanning the range 18-120 Mpc h(-1), and carry out a stacked weak lensing measurement. With a significance of 4.4 sigma, the lensing measurement confirms that the voids are truly underdense in the matter field and hence not a product of Poisson noise, tracer density effects or systematics in the data. It also demonstrates, for the first time in real data, the viability of void lensing studies in photometric surveys. C1 [Sanchez, C.; Kovacs, A.; Vielzeuf, P.; Bonnett, C.; Miquel, R.] Barcelona Inst Sci & Technol, IFAE, Campus UAB, E-08193 Bellaterra, Barcelona, Spain. [Clampitt, J.; Jain, B.; Jarvis, M.] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19104 USA. [Garcia-Bellido, J.; Sanchez, E.] Ctr Invest Energet Medioambientales & Tecnol CIEM, E-28040 Madrid, Spain. [Nadathur, S.; D'Andrea, C. B.] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. [Gruen, D.; DeRose, J.; Rykoff, E. S.; Wechsler, R. H.; Cunha, C. E.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, POB 2450, Stanford, CA 94305 USA. [Gruen, D.; Rykoff, E. S.; Wechsler, R. H.; Reil, K.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Hamaus, N.; Weller, J.] Univ Munich, Fak Phys, Univ Sternwarte, Scheinerstr 1, D-81679 Munich, Germany. [Huterer, D.; Schubnell, M.; Tarle, G.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Amara, A.; Hartley, W. G.; Evrard, A. E.] ETH, Dept Phys, Wolfgang Pauli Str 16, CH-8093 Zurich, Switzerland. [DeRose, J.] Stanford Univ, Dept Phys, 382 Via Pueblo Mall, Stanford, CA 94305 USA. [Hartley, W. G.; Abdalla, F. B.; Benoit-Levy, A.; Brooks, D.; Doel, P.] UCL, Dept Phys & Astron, Gower St, London WC1E 6BT, England. [Miquel, R.] Inst Catalana Rec & Estudis Avancats, E-08010 Barcelona, Spain. [Rozo, E.] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA. [Sheldon, E.] Brookhaven Natl Lab, Bldg 510, Upton, NY 11973 USA. [Zuntz, J.] Univ Manchester, Sch Phys & Astron, Jodrell Bank Ctr Astrophys, Manchester M13 9PL, Lancs, England. [Abbott, T. M. C.; Smith, R. C.; Walker, A. R.] Natl Opt Astron Observ, Cerro Tololo Inter Amer Observ, Casilla 603, La Serena, Chile. [Abdalla, F. B.] Rhodes Univ, Dept Phys & Elect, POB 94, Grahamstown 6140, South Africa. [Annis, J.; Buckley-Geer, E.; Flaugher, B.; Frieman, J.; Gutierrez, G.; Soares-Santos, M.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Benoit-Levy, A.; Bertin, E.] CNRS, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Benoit-Levy, A.; Bertin, E.] UPMC Univ Paris 06, Sorbonne Univ, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Bernstein, R. A.] Carnegie Observ, 813 Santa Barbara St, Pasadena, CA 91101 USA. [Carnero Rosell, A.; da Costa, L. N.; Fausti Neto, A.; Sobreira, F.] Lab Interinst Astron LIneA, Rua Gal Jose Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Carnero Rosell, A.; da Costa, L. N.; Maia, M. A. G.] Observ Nacl, Rua Gal Jose Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Kind, M. Carrasco; Gruendl, R. A.] Univ Illinois, Dept Astron, 1002 W Green St, Urbana, IL 61801 USA. [Kind, M. Carrasco; Gruendl, R. A.] Natl Ctr Supercomp Applicat, 1205 West Clark St, Urbana, IL 61801 USA. [Carretero, J.; Crocce, M.; Gaztanaga, E.] CSIC, IEEC, Inst Ciencies Espai, Campus UAB,Carrer Can Magrans S N, E-08193 Barcelona, Spain. [D'Andrea, C. B.] Univ Southampton, Sch Phys & Astron, Southampton SO17 1BJ, Hants, England. [Desai, S.; Dietrich, J. P.; Weller, J.] Excellence Cluster Univ, Boltzmannstr 2, D-85748 Garching, Germany. [Desai, S.; Dietrich, J. P.] Univ Munich, Fac Phys, Scheinerstr 1, D-81679 Munich, Germany. [Evrard, A. E.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Frieman, J.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Honscheid, K.] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA. [Honscheid, K.] Ohio State Univ, Dept Phys, Columbus, OH 43210 USA. [Kuehn, K.] Australian Astron Observ, N Ryde, NSW 2113, Australia. [Lima, M.] Univ Sao Paulo, Inst Fis, Dept Fis Mat, CP 66318, BR-05314970 Sao Paulo, SP, Brazil. [Marshall, J. L.] Texas A&M Univ, George P & Cynthia Woods Mitchell Inst Fundamenta, College Stn, TX 77843 USA. [Marshall, J. L.] Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77843 USA. [Melchior, P.] Princeton Univ, Dept Biol, Peyton Hall, Princeton, NJ 08544 USA. [Plazas, A. A.] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Romer, A. K.] Univ Sussex, Dept Phys & Astron, Pevensey Bldg, Brighton BN1 9QH, E Sussex, England. [Sobreira, F.] Univ Estadual Paulista, Fundamental Res Inst Fis Teor, ICTP South Amer Inst, BR-01140070 Sao Paulo, Brazil. [Suchyta, E.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Weller, J.] Max Planck Inst Extraterr Phys, Giessenbachstr, D-85748 Garching, Germany. RP Sanchez, C (reprint author), Barcelona Inst Sci & Technol, IFAE, Campus UAB, E-08193 Bellaterra, Barcelona, Spain. EM csanchez@ifae.es OI Garcia-Bellido, Juan/0000-0002-9370-8360; Sobreira, Flavia/0000-0002-7822-0658 FU U.S. Department of Energy; U.S. National Science Foundation; Ministry of Science and Education of Spain; Science and Technology Facilities Council of the United Kingdom; Higher Education Funding Council for England; National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign; Kavli Institute of Cosmological Physics at the University of Chicago; Center for Cosmology andAstro-Particle Physics at the Ohio State University; Mitchell Institute for Fundamental Physics and Astronomy at Texas AM University; Financiadora de Estudos e Projetos; Fundacao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico; Ministerio da Ciencia; Tecnologia e Inovacao; Deutsche Forschungsgemeinschaft; Collaborating Institutions in the Dark Energy Survey; National Science Foundation [AST-1138766]; MINECO [AYA2012-39559, ESP2013-48274, FPA2013-47986]; Centro de Excelencia Severo Ochoa [SEV-2012-0234]; European Research Council under the European Union's Seventh Framework Programme (FP7)/including ERC grant [240672, 291329, 306478]; NASA through the Einstein Fellowship Program [PF5-160138] FX Funding for the DES Projects has been provided by the U.S. Department of Energy, the U.S. National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology andAstro-Particle Physics at the Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundacao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and the Ministerio da Ciencia, Tecnologia e Inovacao, the Deutsche Forschungsgemeinschaft and the Collaborating Institutions in the Dark Energy Survey.; The DES data management system is supported by the National Science Foundation under grant number AST-1138766. The DES participants from Spanish institutions are partially supported by MINECO under grants AYA2012-39559, ESP2013-48274, FPA2013-47986, and Centro de Excelencia Severo Ochoa SEV-2012-0234. Research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) including ERC grant agreements 240672, 291329, and 306478. Support for DG was provided by NASA through the Einstein Fellowship Program, grant PF5-160138. NR 94 TC 2 Z9 2 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD FEB 11 PY 2017 VL 465 IS 1 BP 746 EP 759 DI 10.1093/mnras/stw2745 PG 14 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EK2UK UT WOS:000393782000052 ER PT J AU Safranek-Shrader, C Krumholz, MR Kim, CG Ostriker, EC Klein, RI Li, SL McKee, CF Stone, JM AF Safranek-Shrader, Chalence Krumholz, Mark R. Kim, Chang-Goo Ostriker, Eve C. Klein, Richard I. Li, Shule McKee, Christopher F. Stone, James M. TI Chemistry and radiative shielding in star-forming galactic discs SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE stars; formation. ID TO-MOLECULAR TRANSITION; THERMAL/DYNAMICAL EQUILIBRIUM-MODEL; POPULATION III PROTOSTARS; IRAM LEGACY SURVEY; INTERSTELLAR-MEDIUM; FORMATION RATES; INITIAL CONDITIONS; COLUMN DENSITIES; COSMIC-RAY; PHOTODISSOCIATION REGIONS AB To understand the conditions under which dense, molecular gas is able to form within a galaxy, we post-process a series of three-dimensional galactic-disc-scale simulations with ray-tracingbased radiative transfer and chemical network integration to compute the equilibrium chemical and thermal state of the gas. In performing these simulations, we vary a number of parameters, such as the interstellar radiation field strength, vertical scaleheight of stellar sources, and cosmic ray flux, to gauge the sensitivity of our results to these variations. Self-shielding permits significant molecular hydrogen (H-2) abundances in dense filaments around the disc mid-plane, accounting for approximately similar to 10-15 per cent of the total gasmass. SignificantCO fractions only form in the densest, nH greater than or similar to 10(3) cm(-3), gas where a combination of dust, H-2, and self-shielding attenuates the far-ultraviolet background. We additionally compare these raytracing- based solutions to photochemistry with complementary models where photoshielding is accounted forwith locally computed prescriptions. With some exceptions, these local models for the radiative shielding length perform reasonably well at reproducing the distribution and amount of molecular gas as compared with a detailed, global ray-tracing calculation. Specifically, an approach based on the Jeans length with a T = 40K temperature cap performs the best in regard to a number of different quantitative measures based on the H-2 and CO abundances. C1 [Safranek-Shrader, Chalence; Krumholz, Mark R.] Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Safranek-Shrader, Chalence; Klein, Richard I.; Li, Shule; McKee, Christopher F.] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. [Krumholz, Mark R.] Australian Natl Univ, Res Sch Astron & Astrophys, Canberra, ACT 2611, Australia. [Kim, Chang-Goo; Ostriker, Eve C.; Stone, James M.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Klein, Richard I.] Lawrence Livermore Natl Lab, POB 808,L-23, Livermore, CA 94550 USA. [McKee, Christopher F.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Safranek-Shrader, C (reprint author), Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA.; Safranek-Shrader, C (reprint author), Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. EM ctss@berkeley.edu OI Krumholz, Mark/0000-0003-3893-854X FU NASA TCAN grant [NNX-14AB52G]; NASA ATP grant [NNX-13AB84G]; NSF [AST-1211729]; US Department of Energy at the Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We thank an anonymous referee for a careful reading and critique. This work was supported by NASA TCAN grant NNX-14AB52G (for CTSS, MRK, CK, ECO, JMS, SL, CFM, and RIK). RIK, MRK, and CFM acknowledge support from NASA ATP grant NNX-13AB84G. CFM and RIK acknowledge support from NSF grant AST-1211729. RIK acknowledges support from the US Department of Energy at the Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. NR 88 TC 1 Z9 1 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD FEB 11 PY 2017 VL 465 IS 1 BP 885 EP 905 DI 10.1093/mnras/stw2647 PG 21 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EK2UK UT WOS:000393782000061 ER PT J AU Curras, E Fernandez, M Gallrapp, C Gray, L Mannelli, M Meridiani, P Moll, M Nourbakhsh, S Scharf, C Silva, P Steinbrueck, G de Fatis, TT Vila, I AF Curras, Esteban Fernandez, Marcos Gallrapp, Christian Gray, Lindsey Mannelli, Marcello Meridiani, Paolo Moll, Michael Nourbakhsh, Shervin Scharf, Christian Silva, Pedro Steinbrueck, Georg de Fatis, Tommaso Tabarelli Vila, Ivan TI Radiation hardness and precision timing study of silicon detectors for the CMS High Granularity Calorimeter (HGC) SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 14th Vienna Conference on Instrumentation CY FEB 15-19, 2016 CL Vienna Univ Technol, Dept Elect Engn, Vienna, AUSTRIA SP Int Atom Energy Agcy, Vienna Convent Bur HO Vienna Univ Technol, Dept Elect Engn DE Si pad detectors; Radiation-hard detectors AB The high luminosity upgraded LHC or Phase-II is expected to increase the instantaneous luminosity by a factor of 10 beyond the LHC's design value, expecting to deliver 250 fb(-1) per year for a further 10 years of operation. Under these conditions the performance degradation due to integrated radiation dose will need to be addressed. The CMS collaboration is planning to upgrade the forward calorimeters. The replacement is called the High Granularity Calorimeter (HGC) and it will be realized as a sampling calorimeter with layers of silicon detectors interleaved. The sensors will be realized as pad detectors with sizes of less that similar to 1.0 cm(2) and an active thickness between 100 and 300 mu m depending on the position, respectively, the expected radiation levels. For an integrated luminosity of 3000 fb(-1), the electromagnetic calorimetry will sustain integrated doses of 1.5 MGy (150 Mrads) and neutron fluences up to 1016 neq/cm(2). A radiation tolerance study after neutron irradiation of 300, 200, and 100 mu m n-on-p and p-on-n silicon pads irradiated to fluences up to 1.6 x 10(16) neq/cm(2) is presented. The properties of these diodes studied before and after irradiation were leakage current, capacitance, charge collection efficiency, annealing effects and timing capability. The results of these measurements validate these sensors as candidates for the HGC system. (C) 2016 Published by Elsevier B.V. C1 [Curras, Esteban; Gallrapp, Christian; Mannelli, Marcello; Moll, Michael; Silva, Pedro] CERN, Org Europnne Rech Nucl, CH-1211 Geneva 23, Switzerland. [Curras, Esteban; Fernandez, Marcos; Vila, Ivan] UC, CSIC, Inst Fis Cantabria, Avda Castros S-N, E-39005 Santander, Spain. [Gray, Lindsey] Fermilab Natl Accelerator Lab, Wilson St & Kirk Rd, Batavia, IL 60510 USA. [Meridiani, Paolo] Ist Nazl Fis Nucl, Sez Roma, Piazzale Aldo Moro 2, I-00185 Rome, Italy. [Nourbakhsh, Shervin] Univ Minnesota, Minneapolis, MN 55455 USA. [Scharf, Christian; Steinbrueck, Georg] Univ Hamburg, Notkestr 85, D-22607 Hamburg, Germany. [de Fatis, Tommaso Tabarelli] Ist Nazl Fis Nucl, Sez Milano Bicocca, Piazza Sci 3, I-20126 Milan, Italy. RP Curras, E (reprint author), CERN, Org Europnne Rech Nucl, CH-1211 Geneva 23, Switzerland. EM ecurrasr@cern.ch NR 8 TC 1 Z9 1 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 11 PY 2017 VL 845 BP 60 EP 63 DI 10.1016/j.nima.2016.05.008 PG 4 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL3YJ UT WOS:000394556300015 ER PT J AU Dinu, N Nagai, A Para, A AF Dinu, N. Nagai, A. Para, A. TI Breakdown voltage and triggering probability of SiPM from IV curves at different temperatures SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 14th Vienna Conference on Instrumentation CY FEB 15-19, 2016 CL Vienna Univ Technol, Dept Elect Engn, Vienna, AUSTRIA SP Int Atom Energy Agcy, Vienna Convent Bur HO Vienna Univ Technol, Dept Elect Engn DE silicon PhotoMultiplier; Geiger triggering probability; Breakdown voltage; IV model AB This work presents a physical model describing the IV curves of SiPM detectors allowing to easily determine important device parameters like breakdown voltage V-BD and the shape of Geiger triggering probability P-Geiger. We measured IV curves and tested our IV model in a temperature range -35 degrees C < T < + 35 degrees C on various SiPMs from two vendors (Hamamatsu devices of 3 x 3 mm(2) total area and 50 x 50 mu m(2) cell size, 2011 and 2015 year production runs and KETEK devices of 0.5 x 0.5 mm(2) total area and 50 x 50 mu m(2) cell size, 2015 production run). The shape of IV curve can be described in terms of Geiger probability and afterpulsing in a very large current range of 10(-12) A < Ipost-BD < 10(-5)A over the full working range of all tested devices. It has also been found that V-BD from IV curves is slightly higher (few hundred mV) than the "breakdown voltage" determined from the usual method of linear fit of gain as a function of bias voltage, this discrepancy reflecting the fundamental difference in the physical significance of the "breakdown voltage" determined by these two methods. The recent generation of SiPMs have very wide working range and there is an evidence phenomena beyond afterpulsing like heating or non-quenched pulses contributing to the fast increase of the current at high bias voltages. (C) 2016 Elsevier B.V. All rights reserved. C1 [Dinu, N.; Nagai, A.] Lab Linear Accelerator, F-91898 Orsay, France. [Dinu, N.; Nagai, A.] Univ Paris 11, CNRS IN2P3, F-91898 Orsay, France. [Dinu, N.] UCA, OCA, CNRS INSIS, ARTEMIS Lab, F-06304 Nice, France. [Para, A.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Nagai, A (reprint author), Lab Linear Accelerator, F-91898 Orsay, France.; Nagai, A (reprint author), Univ Paris 11, CNRS IN2P3, F-91898 Orsay, France. EM nagai@lal.in2p3.fr FU Laboratory of Linear Accelerator (LAL); Labex "Physique des 2 Infinis et des Origines" (P2IO), under the project SONIM; United States Department of Energy [De-AC02-07CH11359] FX The authors thanks to LAL mechanical and infrastructure services for the precious help in designing and building the cryogenic set-up, as well as to SERDI/GRED group for providing lasers and measurement instruments. A special thanks is given to Hammoudi Nourredine from IPNO laboratory for his advises on calibration of the cryogenic set-up. This work was supported by the Laboratory of Linear Accelerator (LAL) and the Labex "Physique des 2 Infinis et des Origines" (P2IO), under the project SONIM. Fermi National Accelerator Laboratory is operated by Fermi Research Alliance, LLC under Contract No. De-AC02-07CH11359 with the United States Department of Energy. NR 13 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 11 PY 2017 VL 845 BP 64 EP 68 DI 10.1016/j.nima.2016.05.110 PG 5 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL3YJ UT WOS:000394556300016 ER PT J AU Vernieri, C Bolla, G Rivera, R Uplegger, L Zoi, I AF Vernieri, Caterina Bolla, Gino Rivera, Ryan Uplegger, Lorenzo Zoi, Irene CA CMS Collaboration TI Pixel sensors with slim edges and small pitches for the CMS upgrades for HL-LHC SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 14th Vienna Conference on Instrumentation CY FEB 15-19, 2016 CL Vienna Univ Technol, Dept Elect Engn, Vienna, AUSTRIA SP Int Atom Energy Agcy, Vienna Convent Bur HO Vienna Univ Technol, Dept Elect Engn DE Tracking detectors; Planar silicon pixel sensors; Radiation hardness; CMS; LHC upgrade AB Planar n-in-n silicon detectors with small pitches and slim edges are being investigated for the innermost layers of tracking devices for the foreseen upgrades of the LHC experiments. Sensor prototypes compatible with the CMS readout, fabricated by Sintef, were tested in the laboratory and with a 120 GeV/c proton beam at the Fermilab test beam facility before and after irradiation with up to 2 x 10(15) n(eq)/cm(2) fluence. Preliminary results of the data analysis are presented. Published by Elsevier B.V. C1 [Vernieri, Caterina; Bolla, Gino; Rivera, Ryan; Uplegger, Lorenzo; Zoi, Irene] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Zoi, Irene] Univ Florence, I-50121 Florence, Italy. RP Vernieri, C (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. EM cvernier@fnal.gov NR 8 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 11 PY 2017 VL 845 BP 189 EP 193 DI 10.1016/j.nima.2016.06.020 PG 5 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL3YJ UT WOS:000394556300046 ER PT J AU Pentchev, L Barbosa, F Berdnikov, V Butler, D Furletov, S Robison, L Zihlmann, B AF Pentchev, L. Barbosa, F. Berdnikov, V. Butler, D. Furletov, S. Robison, L. Zihlmann, B. TI Studies with cathode drift chambers for the GlueX experiment at Jefferson Lab SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 14th Vienna Conference on Instrumentation CY FEB 15-19, 2016 CL Vienna Univ Technol, Dept Elect Engn, Vienna, AUSTRIA SP Int Atom Energy Agcy, Vienna Convent Bur HO Vienna Univ Technol, Dept Elect Engn DE Tracking; Drift chamber; Avalanche; Cluster counting ID PROPORTIONAL CHAMBERS AB A drift chamber system consisting of 24 1 m-diameter chambers with both cathode and wire readout (total of 12,672 channels) is operational in Hall D at Jefferson Lab (Virginia). Two cathode strip planes and one wire plane ill each chamber register the same avalanche allowing the study of avalanche development, charge induction process, and strip resolution. We demonstrate a method for reconstructing the two-dimensional distribution of the avalanche "center-of-gravity" position around the wire from an Fe-55 source with resolutions down to 30 mu m. We estimate the azimuthal extent of the avalanche around the wire as a function of the total charge for an Ar/CO2 gas mixture. By means of cluster counting using a modified 3 cm-gap chamber, we observe significant space charge effects within the same track, resulting in an extent of the avalanche along the wire. Published by Elsevier B.V. C1 [Pentchev, L.; Barbosa, F.; Butler, D.; Furletov, S.; Zihlmann, B.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Berdnikov, V.] Natl Res Nucl Univ MEPhi, Moscow, Russia. [Robison, L.] Northwestern Univ, Evanston, IL 60208 USA. RP Pentchev, L (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. EM pentchev@jlab.org FU U.S.Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC05-060R23177] FX We thank E. Chudakov for his support and discussions and B. Wojtsekhowski for his important remarks. This material is based upon work supported by the U.S.Department of Energy, Office of Science, Office of Nuclear Physics under Contract DE-AC05-060R23177. NR 7 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 11 PY 2017 VL 845 BP 281 EP 284 DI 10.1016/j.nima.2016.04.076 PG 4 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL3YJ UT WOS:000394556300070 ER PT J AU Makino, Y Adriani, O Berti, E Bonechi, L Bongi, M Castellini, G D'Alessandro, R Haguenauer, M Itow, Y Iwata, T Kasahara, K Masuda, K Matsubayashi, E Menjo, H Muraki, Y Papini, P Ricciarini, S Sako, T Suzuki, T Tamura, T Tiberio, A Torii, S Tricomi, A Turner, WC Ueno, M Zhou, QD AF Makino, Y. Adriani, O. Berti, E. Bonechi, L. Bongi, M. Castellini, G. D'Alessandro, R. Haguenauer, M. Itow, Y. Iwata, T. Kasahara, K. Masuda, K. Matsubayashi, E. Menjo, H. Muraki, Y. Papini, P. Ricciarini, S. Sako, T. Suzuki, T. Tamura, T. Tiberio, A. Torii, S. Tricomi, A. Turner, W. C. Ueno, M. Zhou, Q. D. TI The performance for the TeV photon measurement of the LHCf upgraded detector using Gd2SiO5 (GSO) scintillators SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 14th Vienna Conference on Instrumentation CY FEB 15-19, 2016 CL Vienna Univ Technol, Dept Elect Engn, Vienna, AUSTRIA SP Int Atom Energy Agcy, Vienna Convent Bur HO Vienna Univ Technol, Dept Elect Engn DE Scintillating detector; Sampling calorimeter; GSO; UHECRs AB The Large Hadron Collider forward (LHCf) experiment measures the forward particle production at the LHC to verify hadronic interaction models used in air shower experiments. We have upgraded very small sampling and imaging calorimeters using GSO scintillators to measure the most energetic particles generated in root s=13 TeV p-p collisions at the zero-degree region of the LHC. Upgraded detectors were calibrated at the SPS North area facility in CERN and it was confirmed that the detector can measure electro-magnetic showers with energy resolution of 3% and position resolution of better than 123 mu m for 100 GeV electrons. The operation of LHCf in 13 TeV p-p collisions has been successfully completed with integrated luminosity of 5 nb(-1). Reconstructed pi(0) peak with the mass resolution of 3.7% and stability less than 1% during the operation implies that our measurement was stable enough in the high irradiation condition. (C) 2016 Elsevier B.V. All rights reserved. C1 [Makino, Y.; Itow, Y.; Masuda, K.; Matsubayashi, E.; Muraki, Y.; Sako, T.; Ueno, M.; Zhou, Q. D.] Inst Space Earth Environm Res, Chikusa Ku, Furo Cho, Nagoya, Aichi, Japan. [Adriani, O.; Berti, E.; Bonechi, L.; Bongi, M.; Castellini, G.; D'Alessandro, R.; Papini, P.; Ricciarini, S.; Tiberio, A.] INFN, Sect Florence, Florence, Italy. [Adriani, O.; Berti, E.; Bongi, M.; D'Alessandro, R.] Univ Florence, Florence, Italy. [Castellini, G.; Ricciarini, S.] CNR, IFAC, Florence, Italy. [Haguenauer, M.] Ecole Polytech, Palaiseau, France. [Itow, Y.; Sako, T.] Nagoya Univ, Kobayashi Maskawa Inst Origin Particles & Univers, Nagoya, Aichi, Japan. [Iwata, T.; Kasahara, K.; Suzuki, T.; Torii, S.] Waseda Univ, RISE, Shinjuku Ku, Tokyo, Japan. [Menjo, H.] Nagoya Univ, Grad Sch Sci, Nagoya, Aichi, Japan. [Tamura, T.] Kanagawa Univ, Yokohama, Kanagawa, Japan. [Tamura, T.; Tricomi, A.] Ist Nazl Fis Nucl, Sect Catania, Catania, Italy. [Tricomi, A.] Univ Catania, Catania, Italy. [Turner, W. C.] LBNL, Berkeley, CA USA. RP Makino, Y (reprint author), Inst Space Earth Environm Res, Chikusa Ku, Furo Cho, Nagoya, Aichi, Japan. EM makino@stelab.nagoya-u.ac.jp FU MEXT of Japan; Istituto Nazionale di Fisica Nucleare (INFN) in Italy FX The authors are grateful to the CERN staff for supporting our experiment. This work is partly supported by a Grant-in-Aid for Scientific research by MEXT of Japan. This work is also supported by Istituto Nazionale di Fisica Nucleare (INFN) in Italy. A part of this work was performed using the computer resources provided by the Institute for the Cosmic-Ray Research (University of Tokyo) and CNAF (INFN). NR 10 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 11 PY 2017 VL 845 BP 490 EP 493 DI 10.1016/j.nima.2016.04.074 PG 4 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL3YJ UT WOS:000394556300117 ER PT J AU Gaioni, L Braga, D Christian, DC Deptuch, G Fahim, F Nodari, B Ratti, L Re, V Zimmerman, T AF Gaioni, L. Braga, D. Christian, D. C. Deptuch, G. Fahim, F. Nodari, B. Ratti, L. Re, V. Zimmerman, T. TI A 65 nm CMOS analog processor with zero dead time for future pixel detectors SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 14th Vienna Conference on Instrumentation CY FEB 15-19, 2016 CL Vienna Univ Technol, Dept Elect Engn, Vienna, AUSTRIA SP Int Atom Energy Agcy, Vienna Convent Bur HO Vienna Univ Technol, Dept Elect Engn DE Pixel detectors; Analog front-end; CMOS; Zero dead time processor; High-Luminosity LHC AB Next generation pixel chips at the High-Luminosity (HL) LHC will be exposed to extremely high levels of radiation and particle rates. In the so-called Phase II upgrade, ATLAS and CMS will need a completely new tracker detector, complying with the very demanding operating conditions and the delivered luminosity (up to 5 x 10(34) cm(-2) s(-1) in the next decade). This work is concerned with the design of a synchronous analog processor with zero dead time developed in a 65 nm CMOS technology, conceived for pixel detectors at the HL-LHC experiment upgrades. It includes a low noise, fast charge sensitive amplifier featuring a detector leakage compensation circuit, and a compact, single ended comparator that guarantees very good performance in terms of channel-to-channel dispersion of threshold without needing any pixel-level trimming. A flash ADC is exploited for digital conversion immediately after the charge amplifier. A thorough discussion on the design of the charge amplifier and the comparator is provided along with an exhaustive set of simulation results. (C) 2016 Elsevier B.V. All rights reserved. C1 [Gaioni, L.; Nodari, B.; Re, V.] Univ Bergamo, I-24044 Dalmine, BG, Italy. [Ratti, L.] Univ Pavia, I-27100 Pavia, Italy. [Gaioni, L.; Nodari, B.; Ratti, L.; Re, V.] Ist Nazl Fis Nucl, Sez Pavia, I-27100 Pavia, Italy. [Braga, D.; Christian, D. C.; Deptuch, G.; Fahim, F.; Zimmerman, T.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Nodari, B.] CNRS, APC IN2P3, Paris, France. RP Gaioni, L (reprint author), Univ Bergamo, I-24044 Dalmine, BG, Italy. EM luigi.gaioni@unibg.it OI Re, Valerio/0000-0003-0697-3420 NR 9 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD FEB 11 PY 2017 VL 845 BP 595 EP 598 DI 10.1016/j.nima.2016.04.053 PG 4 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL3YJ UT WOS:000394556300141 ER EF