FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Carlsson, M Johansson, M Larson, J AF Carlsson, Mats Johansson, Mikael Larson, Jeffrey TI Scheduling double round-robin tournaments with divisional play using constraint programming SO EUROPEAN JOURNAL OF OPERATIONAL RESEARCH LA English DT Article DE OR in sports; Scheduling; Constraint programming ID LANGUAGE AB We study a tournament format that extends a traditional double round-robin format with divisional single round-robin tournaments. Elitserien, the top Swedish handball league, uses such a format for its league schedule. We present a constraint programming model that characterizes the general double round-robin plus divisional single round-robin format. This integrated model allows scheduling to be performed in a single step, as opposed to common multistep approaches that decompose scheduling into smaller problems and possibly miss optimal solutions. In addition to general constraints, we introduce Elitserien-specific requirements for its tournament. These general and league-specific constraints allow us to identify implicit and symmetry-breaking properties that reduce the time to solution from hours to seconds. A scalability study of the number of teams shows that our approach is reasonably fast for even larger league sizes. The experimental evaluation of the integrated approach takes considerably less computational effort to schedule Elitserien than does the previous decomposed approach. (C) 2016 Elsevier B.V. All rights reserved. C1 [Carlsson, Mats] SICS, POB 1263, SE-16429 Kista, Sweden. [Johansson, Mikael] KTH, Automat Control Lab, Osquldas Vag 10, SE-10044 Stockholm, Sweden. [Larson, Jeffrey] Argonne Natl Lab, MCS Div, Lemont, IL 60439 USA. RP Carlsson, M (reprint author), SICS, POB 1263, SE-16429 Kista, Sweden. EM matsc@sics.se; mikaelj@kth.se; jmlarson@anl.gov FU U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, SciDAC and Applied Mathematics programs [DE-AC02-06CH11357]; Swedish Foundation for Strategic Research; Swedish Science Council FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, SciDAC and Applied Mathematics programs under Contract DE-AC02-06CH11357. Mikael Johansson was funded in part by the Swedish Foundation for Strategic Research and the Swedish Science Council. We thank Christian Schulte for his valuable comments. We thank Gail Pieper for her useful language editing. NR 42 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0377-2217 EI 1872-6860 J9 EUR J OPER RES JI Eur. J. Oper. Res. PD JUN 16 PY 2017 VL 259 IS 3 BP 1180 EP 1190 DI 10.1016/j.ejor.2016.11.033 PG 11 WC Management; Operations Research & Management Science SC Business & Economics; Operations Research & Management Science GA EM3OW UT WOS:000395225500031 ER PT J AU Cousins, DS Lowe, C Swan, D Barsotti, R Zhang, MF Gleich, K Berry, D Snowberg, D Dorgan, JR AF Cousins, Dylan S. Lowe, Corinne Swan, Dana Barsotti, Robert Zhang, Mingfu Gleich, Klaus Berry, Derek Snowberg, David Dorgan, John R. TI Miscible blends of biobased poly(lactide) with poly(methyl methacrylate): Effects of chopped glass fiber incorporation SO JOURNAL OF APPLIED POLYMER SCIENCE LA English DT Article DE biopolymers and renewable polymers; blends; composites; mechanical properties; thermoplastics ID SUPRAMOLECULAR BIONANOCOMPOSITES; MECHANICAL-PROPERTIES; PLA COMPOSITES; SURFACE FUNCTIONALITY; POLYMER COMPOSITES; TENSILE PROPERTIES; POLYLACTIC ACID; MELT RHEOLOGY; BEHAVIOR; CRYSTALLIZATION AB Poly(lactide) (PLA) and poly(methyl methacrylate) (PMMA) are melt compounded with chopped glass fiber using laboratory scale twin-screw extrusion. Physical properties are examined using differential scanning calorimetry (DSC), dynamic mechanical thermal analysis (DMTA), thermogravimetric analysis (TGA), tensile testing, impact testing, X-ray computed tomography (CT) scanning, and field emission scanning electron microscopy (FE-SEM). Molecular weight is determined using gel permeation chromatography (GPC). Miscibility of the blends is implied by the presence of a single glass transition temperature and homogeneous morphology. PLA/PMMA blends tend to show positive deviations from a simple linear mixing rule in their mechanical properties (e.g., tensile toughness, modulus, and stress at break). The addition of 40 wt % glass fiber to the system dramatically increases physical properties. Across all blend compositions, the tensile modulus increases from roughly 3 GPa to roughly 10 GPa. Estimated heat distortion temperatures (HDTs) are also greatly enhanced; the pure PLA sample HDT increases from 75 degrees C to 135 degrees C. Fiber filled polymer blends represent a sustainable class of earth abundant materials which should prove useful across a range of applications. (c) 2017 Wiley Periodicals, Inc. C1 [Cousins, Dylan S.; Lowe, Corinne; Dorgan, John R.] Colorado Sch Mines, Chem & Biol Engn Dept, Golden, CO 80401 USA. [Swan, Dana; Barsotti, Robert] Arkema, King Of Prussia, PA USA. [Zhang, Mingfu; Gleich, Klaus] Johns Manville, Littleton, CO USA. [Berry, Derek; Snowberg, David] Natl Renewable Energy Lab, Golden, CO USA. RP Dorgan, JR (reprint author), Colorado Sch Mines, Chem & Biol Engn Dept, Golden, CO 80401 USA. EM jdorgan@mines.edu FU Institute for Advanced Composites Manufacturing Innovation (IACMI) FX The authors acknowledge the Institute for Advanced Composites Manufacturing Innovation (IACMI) by which this work was partially funded. Additionally, the authors thank Mandy Schindler for her assistance with X-ray CT Scanning. NR 73 TC 1 Z9 1 U1 3 U2 3 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8995 EI 1097-4628 J9 J APPL POLYM SCI JI J. Appl. Polym. Sci. PD JUN 10 PY 2017 VL 134 IS 22 DI 10.1002/app.44868 PG 12 WC Polymer Science SC Polymer Science GA EM7GZ UT WOS:000395480800004 ER PT J AU Wang, B Di, J Zhang, PF Xia, J Dai, S Li, HM AF Wang, Bin Di, Jun Zhang, Pengfei Xia, Jiexiang Dai, Sheng Li, Huaming TI Ionic liquid-induced strategy for porous perovskite-like PbBiO2Br photocatalysts with enhanced photocatalytic activity and mechanism insight SO APPLIED CATALYSIS B-ENVIRONMENTAL LA English DT Article DE PbBiO2Br microspheres; Visible light irradiation; Photocatalysts; Ionic liquid ID VISIBLE-LIGHT; HYDROTHERMAL SYNTHESIS; NANOSHEETS; NANOPARTICLES; DEGRADATION; PERFORMANCE; COMPOSITE; NANOSTRUCTURE; NANOCRYSTALS; MICROSPHERES AB A novel perovskite-like PbBiO2Br uniform porous microspheres photocatalyst was successfully prepared via ethanol glycol (EG)-assisted solvothermal method in the presence of reactable ionic liquid 1-hexadecyl-3-methylimidazolium bromide ([C(16)mim]Br) and polyvinyl-pyrrolidone (PVP) system. During the synthetic process, the ionic liquid-PVP complex system acts as the solvent, reactant and template simultaneously, and demonstrates excellent control capability for PbBiO2Br porous microstructure. The photocatalytic activity of the PbBiO2Br materials was evaluated by colorless antibiotic agent ciprofloxacin (CIP), endocrine disrupter bisphenol A (BPA), and colored rhodamine (RhB), methylene blue (MB) as target pollutants under visible light irradiation. After several characterizations, the influencing factor of the promotional photocatalytic activity for PbBiO2Br photocatalysts was discussed in detail. Through the ESR and trapping experiment verification, the superoxide radical (O-2(.-)) and hole h(+)) were the main active species for the photocatalysis process.(C)2016 Elsevier B.V. All rights reserved. C1 [Wang, Bin; Di, Jun; Xia, Jiexiang; Dai, Sheng; Li, Huaming] Jiangsu Univ, Inst Energy Res, Sch Chem & Chem Engn, 301 Xuefu Rd, Zheniang 212013, Peoples R China. [Zhang, Pengfei; Xia, Jiexiang; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA. RP Xia, J; Dai, S; Li, HM (reprint author), Jiangsu Univ, Inst Energy Res, Sch Chem & Chem Engn, 301 Xuefu Rd, Zheniang 212013, Peoples R China. EM xjx@ujs.edu.cn; dais@ornl.gov; lhm@ujs.edu.cn FU National Nature Science Foundation of China [21476098, 21471069, 21576123]; International Postdoctoral Exchange Fellowship Program of China Postdoctoral Council [20150060]; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy FX This work was financially supported by the National Nature Science Foundation of China (Nos. 21476098, 21471069 and 21576123), and International Postdoctoral Exchange Fellowship Program of China Postdoctoral Council (No. 20150060). S. Dai was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. NR 50 TC 0 Z9 0 U1 25 U2 25 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 JUN 5 PY 2017 VL 206 BP 127 EP 135 DI 10.1016/j.apcatb.2016.12.049 PG 9 WC Chemistry, Physical; Engineering, Environmental; Engineering, Chemical SC Chemistry; Engineering GA EM9AA UT WOS:000395602000013 ER PT J AU Sinclair, LK Baek, DL Thompson, J Tester, JW Fox, RV AF Sinclair, L. K. Baek, D. L. Thompson, J. Tester, J. W. Fox, R. V. TI Rare earth element extraction from pretreated bastnasite in supercritical carbon dioxide SO JOURNAL OF SUPERCRITICAL FLUIDS LA English DT Article DE Rare earth elements; Lanthanides; Bastnasite; Carbon dioxide; Tributyl phosphate; Supercritical fluid extraction ID N-BUTYL PHOSPHATE; TRIBUTYL-PHOSPHATE; ORGANOPHOSPHORUS REAGENTS; NITRATE COMPLEXATION; SOLVENT-EXTRACTION; TBP-HNO3 COMPLEX; FLUID EXTRACTION; ACID; LANTHANIDES; OXIDES AB Rare earth elements are a critical component in many clean energy technologies. Extraction of individual rare earth elements from natural ores or recycled material is challenging due to the very similar chemical properties across the lanthanide series. Supercritical carbon dioxide has emerged in recent years as a possible extraction medium for rare earth elements, due to its tunability and selectivity as a solvent. In this study, rare earth elements were recovered from bastnasite concentrate using supercritical carbon dioxide extraction with nitric acid/tributyl phosphate adducts. Two bastnasite pretreatment methods were used to render the rare earth elements amenable to recovery: 1) dry roasting of the source material at 730 degrees C for 3 h, and 2) decomposition with 50% sodium hydroxide solution at 150 degrees C for 4 h. These pretreated powder samples were extracted in supercritical carbon dioxide at 34 MPa and 65 degrees C, with kinetic samples obtained at 15-30 min intervals. A range of tributyl phosphate/nitric acid adduct compositions (from 2 mol/L H+ to 6 mol/L H+) were used in order to determine the effect of adduct composition on recovery rate. The results showed the fastest extraction with an adduct containing approximately 4 mol/L H+. Adducts with higher acidity showed reduced extraction of cerium, praseodymium, and neodymium. This could be due to the formation of aqueous droplets which dissolve rare earth elements and create an equilibrium limitation, or due to competition between the rare earth nitrates and nitric acid for coordination with tributyl phosphate. Extraction with various adduct concentrations in supercritical CO2 showed the expected increase in reaction rate with increased adduct concentration. For the 4 mol/L H+ adduct at 5.0 mol% adduct concentration, roasted bastnasite recoveries were 72% for La, 96% for Ce, 88% for Pr, and 90% for Nd after 120 min. For 4 mol/L H+ adduct at 5.1 mol% adduct concentration, NaOH digested bastnasite recoveries were 93% for La, 100% for Ce, 99% for Pr, and 101% for Nd after 90 min. Though further research is needed, these results are a key step in demonstrating applicability of supercritical extraction to rare earth element ores. (C) 2017 Elsevier B.V. All rights reserved. C1 [Sinclair, L. K.; Thompson, J.; Tester, J. W.] Cornell Univ, Energy Inst, Dept Chem Engn, Snee Hall, Ithaca, NY 14853 USA. [Sinclair, L. K.; Thompson, J.; Tester, J. W.] Cornell Univ, Energy Inst, Dept Biomol Engn, Snee Hall, Ithaca, NY 14853 USA. [Sinclair, L. K.; Thompson, J.; Tester, J. W.] Cornell Univ, Energy Inst, Dept Earth & Atmospher Sci, Snee Hall, Ithaca, NY 14853 USA. [Baek, D. L.; Fox, R. V.] Idaho Natl Lab, 775 Univ Blvd, Idaho Falls, ID 83415 USA. RP Sinclair, LK (reprint author), Cornell Univ, Energy Inst, Dept Chem Engn, Snee Hall, Ithaca, NY 14853 USA.; Sinclair, LK (reprint author), Cornell Univ, Energy Inst, Dept Biomol Engn, Snee Hall, Ithaca, NY 14853 USA.; Sinclair, LK (reprint author), Cornell Univ, Energy Inst, Dept Earth & Atmospher Sci, Snee Hall, Ithaca, NY 14853 USA. EM lks82@cornell.edu FU Department of Energy Critical Materials Institute; Cornell Energy Institute; Idaho National Laboratory under Department of Energy Idaho Operations Office [DE-AC07-05ID14517]; Cornell Nanoscale Science and Technology Facility (National Science Foundation) [ECCS-1542081] FX Partial funding was provided by the Department of Energy Critical Materials Institute and the Cornell Energy Institute. A portion of this work was completed at the Idaho National Laboratory under Department of Energy Idaho Operations Office Contract DE-AC07-05ID14517. Sonic sifting data was obtained at the Cornell Nanoscale Science and Technology Facility (National Science Foundation grant number ECCS-1542081). The authors wish to thank Mary Case and Bruce Mincher at the Idaho National Laboratory, Chien Wai at the University of Idaho, and Maura Weathers, Lou Derry, Gregg McElwee, Ella Fu, and Arna Palsdottir at Cornell University. NR 32 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0896-8446 EI 1872-8162 J9 J SUPERCRIT FLUID JI J. Supercrit. Fluids PD JUN PY 2017 VL 124 BP 20 EP 29 DI 10.1016/j.supflu.2017.01.005 PG 10 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA EM9AQ UT WOS:000395603600003 ER PT J AU Gill, TG Fleurence, A Warner, B Pruser, H Friedlein, R Sadowski, JT Hirjibehedin, CF Yamada-Takamura, Y AF Gill, Tobias G. Fleurence, Antoine Warner, Ben Pruser, Henning Friedlein, Rainer Sadowski, Jerzy T. Hirjibehedin, Cyrus F. Yamada-Takamura, Yukiko TI Metallic atomically-thin layered silicon epitaxially grown on silicene/ZrB2 SO 2D MATERIALS LA English DT Article DE silicene; scanning tunnelling microscopy (STM); low energy electron diffraction (LEED); silicon nanostructures ID BILAYER GRAPHENE; TUNABLE BANDGAP; ZIRCONIUM; AG(111); SURFACE; GE; SI AB Using low energy electron diffraction (LEED) and scanning tunnelling microscopy (STM), we observe a new two-dimensional (2D) silicon crystal that is formed by depositing additional Si atoms onto spontaneously-formed epitaxial silicene on a ZrB2 thin film. From scanning tunnelling spectroscopy (STS) studies, we find that this atomically-thin layered silicon has distinctly different electronic properties. Angle resolved photoelectron spectroscopy (ARPES) reveals that, in sharp contrast to epitaxial silicene, the layered silicon exhibits significantly enhanced density of states at the Fermi level resulting from newly formed metallic bands. The 2D growth of this material could allow for direct contacting to the silicene surface and demonstrates the dramatic changes in electronic structure that can occur by the addition of even a single monolayer amount of material in 2D systems. C1 [Gill, Tobias G.; Warner, Ben; Pruser, Henning; Hirjibehedin, Cyrus F.] UCL, London Ctr Nanotechnol, London WC1H 0AH, England. [Gill, Tobias G.; Hirjibehedin, Cyrus F.] UCL, Dept Chem, London WC1H 0AJ, England. [Gill, Tobias G.; Fleurence, Antoine; Friedlein, Rainer; Yamada-Takamura, Yukiko] Japan Adv Inst Sci & Technol, Sch Mat Sci, Nomi, Ishikawa 9231292, Japan. [Warner, Ben; Friedlein, Rainer; Hirjibehedin, Cyrus F.] UCL, Dept Phys & Astron, London WC1E 6BT, England. [Sadowski, Jerzy T.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Friedlein, Rainer] Meyer Burger Germany AG, Baumschule 6, D-09337 Hohenstein Ernstthal, Germany. RP Gill, TG (reprint author), UCL, London Ctr Nanotechnol, London WC1H 0AH, England.; Gill, TG (reprint author), UCL, Dept Chem, London WC1H 0AJ, England.; Gill, TG (reprint author), Japan Adv Inst Sci & Technol, Sch Mat Sci, Nomi, Ishikawa 9231292, Japan. EM toby.gill.09@ucl.ac.uk; c.hirjibehedin@ucl.ac.uk; yukikoyt@jaist.ac.jp FU US DOE Office of Science User Facilities, at Brookhaven National Laboratory [DESC0012704]; EPSRC [EP/H002367/1, EP/H026622/1]; Leverhulme Trust [RPG-2012-754]; JSPS KAKENHI Grant [JP24810011, JP26246002]; Asahi Glass Foundation FX We are grateful for experimental help from K Mase (Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tsukuba, Japan) and A Al-Mahboob (CFN, BNL). Part of this work has been performed under the approval of the Photon Factory Advisory Committee (Proposal No. 2012G610). This research used resources of the Center for Functional Nanomaterials and National Synchrotron Light Source, which are the US DOE Office of Science User Facilities, at Brookhaven National Laboratory under Contract No. DESC0012704. TGG, BW, HP, and CFH acknowledge financial support from the EPSRC (EP/H002367/1 and EP/H026622/1) and the Leverhulme Trust (RPG-2012-754); AF acknowledges financial supports from JSPS KAKENHI Grant Number JP24810011 and from the Asahi Glass Foundation. YY-T acknowledges financial support from JSPS KAKENHI Grant Number JP26246002. NR 58 TC 0 Z9 0 U1 19 U2 19 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 JUN PY 2017 VL 4 IS 2 AR 021015 DI 10.1088/2053-1583/aa5a80 PG 7 WC Materials Science, Multidisciplinary SC Materials Science GA EN4XE UT WOS:000396009400003 ER PT J AU Lee, J Huang, JS Sumpter, BG Yoon, M AF Lee, Jaekwang Huang, Jingsong Sumpter, Bobby G. Yoon, Mina TI Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures SO 2D MATERIALS LA English DT Article DE 2D materials; optoelectronic properties; transition metal dichalcogenides; lateral heterostructure; strain engineering ID EXCITONIC SOLAR-CELLS; MOS2/WS2 HETEROSTRUCTURES; ELECTRONIC-STRUCTURES; MONOLAYER MATERIALS; ATOMIC LAYERS; ENERGY; WS2; PHOTOLUMINESCENCE; HETEROJUNCTIONS; ABSORPTION AB Compared with their bulk counterparts, 2D materials can sustain much higher elastic strain at which optical quantities such as bandgaps and absorption spectra governing optoelectronic device performance can be modified with relative ease. Using first-principles density functional theory and quasiparticle GW calculations, we demonstrate how uniaxial tensile strain can be utilized to optimize the electronic and optical properties of transition metal dichalcogenide lateral (in-plane) heterostructures such as MoX2/WX2 (X = S, Se, Te). We find that these lateral-type heterostructures may facilitate efficient electron-hole separation for light detection/harvesting and preserve their type II characteristic up to 12% of uniaxial strain. Based on the strain-dependent bandgap and band offset, we show that uniaxial tensile strain can significantly increase the power conversion efficiency of these lateral heterostructures. Our results suggest that these strain-engineered lateral heterostructures are promising for optimizing optoelectronic device performance by selectively tuning the energetics of the bandgap. C1 [Lee, Jaekwang; Huang, Jingsong; Sumpter, Bobby G.; Yoon, Mina] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Lee, Jaekwang] Pusan Natl Univ, Dept Phys, Busan, South Korea. [Huang, Jingsong; Sumpter, Bobby G.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Yoon, Mina] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. RP Yoon, M (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Yoon, M (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. EM myoon@ornl.gov FU U.S. DOE Office of Science [DE-AC02-05CH11231]; ORNL Laboratory Directed Research and Development FX We acknowledge valuable discussions with Drs Liangbo Liang and Bing Huang. This work was conducted at the Center for Nanophase Materials Sciences, a U.S. Department of Energy (DOE) Office of Science user facility. JL acknowledges support from ORNL Laboratory Directed Research and Development. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the U.S. DOE Office of Science under Contract DE-AC02-05CH11231. NR 55 TC 0 Z9 0 U1 49 U2 49 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 JUN PY 2017 VL 4 IS 2 AR 021016 DI 10.1088/2053-1583/aa5542 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA EN4XE UT WOS:000396009400004 ER PT J AU Bermudez, SI Ambrosio, G Chlachidze, G Ferracin, P Holik, E DiMarco, J Todesco, E Sabbi, G Vallone, G Wang, XR AF Bermudez, Susana Izquierdo Ambrosio, Giorgio Chlachidze, Guram Ferracin, Paolo Holik, E. DiMarco, Joseph Todesco, Ezio Sabbi, GianLuca Vallone, Giorgio Wang, Xiaorong TI Magnetic Analysis of the Nb3Sn Low-Beta Quadrupole for the High-Luminosity LHC SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE High luminosity LHC; field quality; magnetic measurements; high field Nb3Sn magnet AB As part of the Large Hadron Collider Luminosity upgrade (HiLumi-LHC) program, the US LARP collaboration and CERN are working together to design and build 150-mm aperture Nb3Sn quadrupoles for the LHC interaction regions. A first series of 1.5-m-long coils were fabricated, assembled, and tested in the first short model. This paper presents the magnetic analysis, comparing magnetic field measurements with the expectations and the field quality requirements. The analysis is focused on the geometrical harmonics, iron saturation effect, and cold-warm correlation. Three-dimensional effects such as the variability of the field harmonics along the magnet axis and the contribution of the coil ends are also discussed. Moreover, we present the influence of the conductor magnetization and the dynamic effects. C1 [Bermudez, Susana Izquierdo; Ferracin, Paolo; Todesco, Ezio; Vallone, Giorgio] CERN, CH-1211 Geneva, Switzerland. [Ambrosio, Giorgio; Chlachidze, Guram; Holik, E.; DiMarco, Joseph] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Sabbi, GianLuca; Wang, Xiaorong] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Bermudez, SI (reprint author), CERN, CH-1211 Geneva, Switzerland. EM susana.izquierdo.bermudez@cern.ch; giorgioa@fnal.gov; guram@fnal.gov; paolo.ferracin@cern.ch; dimarco@fnal.gov; ezio.todesco@cern.ch; GLSabbi@lbl.gov; giorgio.vallone@cern.ch; XRWang@lbl.gov FU USA-DoE; High Luminosity LHC project at CERN FX This work is supported by the USA-DoE and by the High Luminosity LHC project at CERN. NR 18 TC 0 Z9 0 U1 4 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4001905 DI 10.1109/TASC.2017.2651358 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EM9RX UT WOS:000395649900001 ER PT J AU Cooley, LD Ghosh, AK Dietderich, DR Pong, I AF Cooley, L. D. Ghosh, A. K. Dietderich, D. R. Pong, I. TI Conductor Specification and Validation for High-Luminosity LHC Quadrupole Magnets SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Critical current; magnet conductors; Nb-3 Sn-niobiumtin superconductors; quadrupole magnets; residual resistance ratio (RRR) ID NB3SN AB The high-luminosity upgrade of the large hadron collider (HL-LHC) at CERN will replace the main ring inner triplet quadrupoles, identified by the acronym MQXF, adjacent to the main ring intersection regions. For the past decade, the U.S. LHC Accelerator R&D Program, LARP, has been evaluating conductors for the MQXFA prototypes, which are the outer magnets of the triplet. Recently, the requirements for MQXF magnets and cables have been published in [P. Ferracin et al., IEEE Trans. Appl. Supercond., vol. 26, no. 4, Jun. 2016, Art. no. 4000207], along with the final specification for Ti-alloyed Nb3Sn conductor determined jointly by CERN and LARP. This paper describes the rationale beneath the 0.85-mm-diameter strand's chief parameters, which are 108 or more subelements, a copper fraction not less than 52.4%, strand critical current at 4.22 K not less than 631 A at 12 T and 331 A at 15 T, and residual resistance ratio of not less than 150. This paper also compares the performance for similar to 100 km production lots of the five most recent LARP conductors to the first 163 km of strand made according to theHL-LHCspecification. Two factors emerge as significant for optimizing performance and minimizing risk: a modest increase of the subelement diameter from 50 to 55 mu m, and a Nb: Sn molar ratio of 3.6 instead of 3.4. The statistics acquired so far give confidence that the present conductor can balance competing demands in production for the HL-LHC project. C1 [Cooley, L. D.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Ghosh, A. K.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Dietderich, D. R.; Pong, I.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Dietderich, D. R.] Walnut Creek, Walnut Creek, CA 94598 USA. RP Cooley, LD (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. EM ldcooley@fnal.gov; drdietderich@lbl.gov; ipong@lbl.gov OI Cooley, Lance/0000-0003-3488-2980 FU Office of High Energy and Nuclear Physics, U.S. Department of Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; Office of High Energy and Nuclear Physics, U.S. Department of Energy at Fermi National Laboratory [DE-AC02-07CH11259]; Office of High Energy and Nuclear Physics, U.S. Department of Energy at Brookhaven National Laboratory [DE-AC02-98CH10886]; High Luminosity LHC Project at CERN FX LARP was supported by the Office of High Energy and Nuclear Physics, U.S. Department of Energy, under Contract no. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory; no. DE-AC02-07CH11259 at Fermi National Laboratory; and no. DE-AC02-98CH10886 at Brookhaven National Laboratory. This work was supported by the High Luminosity LHC Project at CERN. NR 21 TC 0 Z9 0 U1 12 U2 12 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 6000505 DI 10.1109/TASC.2017.2648738 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EM9VT UT WOS:000395660100001 ER PT J AU Gades, LM Cecil, TW Divan, R Schmidt, DR Ullom, JN Madden, TJ Yan, DK Miceli, A AF Gades, Lisa M. Cecil, Thomas W. Divan, Ralu Schmidt, Dan R. Ullom, Joel N. Madden, Timothy J. Yan, Daikang Miceli, Antonino TI Development of Thick Electroplated Bismuth Absorbers for Large Collection Area Hard X-ray Transition Edge Sensors SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Superconducting device fabrication; thick films; superconducting microcalorimeters; superconducting detectors ID FLUORESCENCE; STRATEGIES AB Transition edge sensors (TES) offer some of the highest resolutions for solid-state X-ray spectrometers. We are developing TES detectors for use at hard X-ray synchrotron light sources for energy ranges up to 20 keV. Because TES resolving power scales inversely with the square root of heat capacity, it is important to have an absorber with both a small heat capacity and a large Xray stopping power. We are developing electroplated bismuth (Bi) absorbers to meet these criteria. Although Bi has a smaller Xray absorption at 20 keV than gold, the specific heat is up to two orders of magnitude smaller, allowing for much larger collection area (up to 1 mm(2)) without significantly increasing the total device specific heat. However, due to its low thermal conductivity, Bi absorbers may have longer thermalization times. Also, some evaporated Bi absorbers may produce spectra with low-energy tails that will hinder X-ray line shape analysis and increase minimum detectability limits of trace metals for X-ray fluorescence microscopy. We examine the impact of plating current density, agitation, film thickness, and seed layer thickness on the grain size, residual resistance ratio, and uniformity of Bi absorbers. Additionally, we discuss processing considerations important for successful electroplating. C1 [Gades, Lisa M.; Cecil, Thomas W.; Divan, Ralu; Madden, Timothy J.; Yan, Daikang; Miceli, Antonino] Argonne Natl Lab, Argonne, IL 60439 USA. [Schmidt, Dan R.; Ullom, Joel N.] NIST, Boulder, CO 80305 USA. [Yan, Daikang] Northwestern Univ, Evanston, IL 60208 USA. RP Gades, LM (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA. EM gades@aps.anl.gov; cecil@aps.anl.gov; divan@anl.gov; dan.schmidt@nist.gov; joel.ullom@nist.gov; tmadden@aps.anl.gov; daikangyan2013@u.northwestern.edu; amiceli@aps.anl.gov FU Accelerator and Detector R&D program in Basic Energy Sciences' Scientific User Facilities (SUF) Division at the Department of Energy; DOE Office of Science [DE-AC02-06CH11357] FX This research was supported by the Accelerator and Detector R&D program in Basic Energy Sciences' Scientific User Facilities (SUF) Division at the Department of Energy. This research used resources of the Advanced Photon Source and Center for Nanoscale Materials, U.S. Department of Energy Office of Science User Facilities operated for the DOE Office of Science by the Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 14 TC 0 Z9 0 U1 6 U2 6 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 2101105 DI 10.1109/TASC.2017.2662007 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EN2ZB UT WOS:000395877700001 ER PT J AU Green, MA AF Green, Michael A. TI The Development of Superconducting Detector Magnets From 1965 to the Present SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Cryogenic stability; quench back; indirect cooling; aluminum matrix conductors; open magnets ID HIGH-ENERGY; DESIGN; SYSTEM; PHYSICS; FIELD; CONSTRUCTION; INTEGRATION; PROTECTION; CONDUCTOR; NB3SN AB This paper describes the development of detector magnets from the mid-1960s to the LHCdetector magnets. The discovery of cryogenic stability in March, 1965, made large detector magnets possible. A number of bubble chamber magnets were built as a result. In the 1970s, the quest for thin magnets started. This led to the development of quench protection through quench-back and the development of indirect cooling with two-phase helium in tubes. The late 1970s and 1980s led to the development of a conductor with ultrapure aluminum as a stabilizer. This led to large coils that were wound inside a strong aluminum mandrel. The LHC saw the development of magnets that are open and they return their own flux without iron. This paper describes the development of detector magnets that have been used in high-energy physics. C1 [Green, Michael A.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Green, MA (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM magreen@lbl.gov FU Office of Science U.S. Department of Energy under DOE [DE-AC-02-05CH11231] FX This work was supported by the Office of Science U.S. Department of Energy under DOE contract number DE-AC-02-05CH11231. NR 81 TC 0 Z9 0 U1 16 U2 16 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4500108 DI 10.1109/TASC.2016.2634522 PG 8 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EM9TD UT WOS:000395653100001 ER PT J AU Green, MA Strauss, BP AF Green, Michael Anthony Strauss, Bruce P. TI Things to Think About When Estimating the Cost of Magnets Made With Conductors Other Than Nb-Ti SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE S/C magnet cost; Nb-Ti; Nb-3 Sn; MgB2; BSCCO & ReBCO tape ID FIELD; SUPERCONDUCTIVITY AB There have been a number of papers written about estimating the budgetary cost of superconducting magnets based on the magnet stored energy, magnetic induction times field volume, or the magnet coil and cryostat mass. The cost equations were based on using Nb-Ti as the superconductor. In all cases, a portion of the cold mass was devoted to carrying the magnetic forces. The cost equations could be applied to Nb-Ti cable in conduit magnets, because conduit is a part to the force carrying structure. This paper explains the factors that are involved that influence a cost estimate for magnets fabricated with other conductors such as Nb-3 Sn, MgB2, BSCCO, and second-generation ReBCO tapes. All of these conductors will add to the cost of the magnet because the conductor cost per ampere-meter is higher. In a number of cases there is a reaction and special insulation step added to the process of magnet fabrication. All of these conductors are much more strain sensitive than Nb-Ti, which can also add to the magnet cost. The effects of field orientation on conductor critical current and quenching will likely increase the magnet cost as well. The unknown factor is the cost of uncertainty and project delay. C1 [Green, Michael Anthony] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Strauss, Bruce P.] US DOE, Off Sci, Washington, DC 20585 USA. RP Green, MA (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM magreen@lbl.gov; bruce.strauss@science.doe.gov FU Office of Science, US Department of Energy under Department of Energy [DE-AC-02-05CH11231] FX This work was supported by the Office of Science, US Department of Energy under Department of Energy Contract DE-AC-02-05CH11231. NR 24 TC 0 Z9 0 U1 5 U2 5 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 0500305 DI 10.1109/TASC.2016.2639588 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EM9PA UT WOS:000395642400001 ER PT J AU Green, MA AF Green, Michael Anthony TI Recollections of Superconductivity Work at LBL and KfK From 1965 Through the 1980s SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE S/C ac losses; S/C magnetization; accelerator magnets; S/C magnet quenches; and S/C magnet cooling ID MAGNET SYSTEM; FIELD; MAGNETIZATION; DIPOLE; COILS; SYNCHROTRONS; HELIUM; NB3SN; HERA AB This paper is about the first 25 years of the author's career. The author started working with superconducting (S/C) magnets in 1965. He has been in the field for more than 50 years. He worked on S/C magnet refrigeration and with S/C magnets from 1966 to 1971. He made the first measurement of higher multipoles generated by the circulating currents within the superconductor filaments in the first Berkeley S/C dipole magnet built in 1969. He also performed cooling experiments with super critical and two-phase helium on a small S/C magnet using a refrigerator. In the spring of 1971, the author joined the staff of the Institute for Experimental Kernphysik in Karlsruhe, Germany. He was also part of the Group European for Superconducting Super Synchrotron (GESSS) collaboration between Centre European Research Nuclear( CERN), Kernforschungzentrum Karlsruhe, Saclay, France, and the RAL, U.K. The German S/C dipole is described and his work on S/C synchrotrons is discussed. In the 1970s, he did a lot of work on quench protection of high current density S/C magnets. This paper has led to a number of insights that are shared here. C1 [Green, Michael Anthony] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Green, MA (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM magreen@lbl.gov FU Office of Science of the U.S. Department of Energy [DE-AC-02-05CH11231] FX This work was supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC-02-05CH11231. NR 79 TC 0 Z9 0 U1 2 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 0500408 DI 10.1109/TASC.2016.2638618 PG 8 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EM9PC UT WOS:000395642600001 ER PT J AU Madden, TJ Cecil, TW Gades, LM Quaranta, O Yan, DK Miceli, A Becker, DT Bennett, DA Hays-Wehle, JP Hilton, GC Gard, JD Mates, JAB Reintsema, CD Schmidt, DR Swetz, DS Vale, LR Ullom, JN AF Madden, Timothy J. Cecil, Thomas W. Gades, Lisa M. Quaranta, Orlando Yan, Daikang Miceli, Antonino Becker, Dan T. Bennett, Doug A. Hays-Wehle, James P. Hilton, Gene C. Gard, Johnathon D. Mates, John A. B. Reintsema, Carl D. Schmidt, Dan R. Swetz, Daniel S. Vale, Leila R. Ullom, Joel N. TI Development of ROACH Firmware for Microwave Multiplexed X-Ray TES Microcalorimeters SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE FPGA; firmware; ROACH; microwave multiplexing; TES; superconducting microcalorimeters; superconducting detectors AB We are developing room temperature electronics based upon the ROACH platform to readout microwave multiplexed X-ray TES. ROACH is an open-source hardware and software platform featuring a large Xilinx Field Programmable Gate Array (FPGA), Power PC processor, several 10 GB Ethernet SFP+ interfaces, and a collection of daughter boards for analog signal generation and acquisition. The combination of a ROACH board, ADC/DAC conversion daughter boards, and hardware for RF mixing allows for the generation and capture of multiple RF tones for reading out microwave multiplexed X-ray TES microcalorimeters. The FPGA is used to generate multiple tones in base band, from 10 MHz to 250 MHz, which are subsequently mixed to RF in the multiple GHz range and sent through the microwave multiplexer. The tones are generated in theFPGAby storing a large lookup table in Quad Data Rate SRAM modules and playing out the waveform to a DAC board. Once the signal has been modulated to RF, passed through the microwave multiplexer, and has been modulated back to base band, the signal is digitized by an ADC board. The tones are modulated to 0 Hz by using a FPGA circuit consisting of a polyphase filter bank, several Xilinx FFT blocks, Xilinx CORDIC blocks (for converting to magnitude and phase), and special phase accumulator circuit for mixing to exactly 0 Hz. Upwards of 256 channels can be simultaneously captured and written into a bank of 256 First-In-First-Out (FIFO) memories, with each FIFO corresponding to a channel. Individual channel data can be further processed in the FPGA before being streamed through a 10 GB Ethernet fiber-optic interface to a Linux system. The Linux system runs software written in Python and QT C++ for controlling the ROACH system, capturing data, and processing data. C1 [Madden, Timothy J.; Cecil, Thomas W.; Gades, Lisa M.; Quaranta, Orlando; Yan, Daikang; Miceli, Antonino] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Yan, Daikang] Northwestern Univ, Evanston, IL 60208 USA. [Becker, Dan T.; Bennett, Doug A.; Hays-Wehle, James P.; Hilton, Gene C.; Reintsema, Carl D.; Schmidt, Dan R.; Swetz, Daniel S.; Vale, Leila R.; Ullom, Joel N.] NIST, Boulder, CO 80305 USA. [Becker, Dan T.; Gard, Johnathon D.; Mates, John A. B.; Ullom, Joel N.] Univ Colorado, Boulder, CO 80309 USA. RP Madden, TJ (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM tmadden@anl.gov; cecil@anl.gov; gades@aps.anl.go; oquaranta@aps.anl.gov; daikangyan2013@u.northwestern.edu; amiceli@anl.gov; dan.becker@nist.gov; douglas.bennett@nist.gov; james.hays-wehle@nist.gov; gene.hilton@nist.gov; johnathon.gard@nist.gov; bmates1@gmail.com; carl.reintsema@nist.gov; dan.schmidt@nist.gov; daniel.swetz@nist.gov; leila.vale@nist.gov; joel.ullom@nist.gov FU Accelerator and Detector R&D program in Basic Energy Sciences Scientific User Facilities Division at the Department of Energy; U.S. Department of Energy Office of Science [DE-AC02-06CH11357] FX This work was supported by the Accelerator and Detector R&D program in Basic Energy Sciences Scientific User Facilities Division at the Department of Energy. This research used resources of the Advanced Photon Source and Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facilities operated for the DOE Office of Science by Argonne National Laboratory under Contract DE-AC02-06CH11357. NR 8 TC 0 Z9 0 U1 10 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 2500504 DI 10.1109/TASC.2017.2650903 PG 4 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EM9QY UT WOS:000395647400001 ER PT J AU Marchevsky, M Sabbi, G Prestemon, S Strauss, T Stoynev, S Chlachidze, G AF Marchevsky, Maxim Sabbi, GianLuca Prestemon, Soren Strauss, Thomas Stoynev, Stoyan Chlachidze, Guram TI Magnetic Quench Antenna for MQXF Quadrupoles SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Accelerator magnets; quench; magnetic analysis; magnetic sensors ID SUPERCONDUCTING DIPOLE MAGNETS; CURRENT REDISTRIBUTION; LHC; LOCALIZATION; PROPAGATION AB High-field MQXF-series quadrupoles are presently under development by LARP and CERN for the upcoming LHC luminosity upgrade. Quench training and protection studies on MQXF prototypes require a capability to accurately localize quenches and measure their propagation velocity in the magnet coils. The voltage tap technique commonly used for such purposes is not a convenient option for the 4.2-m-long MQXF-A prototype, nor can it be implemented in the production model. We have developed and tested a modular inductive magnetic antenna for quench localization. The base element of our quench antenna is a round-shaped printed circuit board containing two orthogonal pairs of flat coils integrated with low-noise preamplifiers. The elements are aligned axially and spaced equidistantly in 8-element sections using a supporting rod structure. The sections are installed in the warm bore of the magnet, and can be stacked together to adapt for the magnet length. We discuss the design, operational characteristics and preliminary qualification of the antenna. Axial quench localization capability with an accuracy of better than 2 cm has been validated during training test campaign of the MQXF-S1 quadrupole. C1 [Marchevsky, Maxim; Sabbi, GianLuca; Prestemon, Soren] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Strauss, Thomas; Stoynev, Stoyan; Chlachidze, Guram] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. RP Marchevsky, M (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM mmartchevskii@lbl.gov; GLSabbi@lbl.gov; SOPrestemon@lbl.gov; strauss@fnal.gov; stoyan@fnal.gov; guram@fnal.gov FU US Department of Energy through the US LHC Accelerator Research Program (LARP) FX This work was supported by the US Department of Energy through the US LHC Accelerator Research Program (LARP). NR 18 TC 0 Z9 0 U1 5 U2 5 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 9000505 DI 10.1109/TASC.2016.2642983 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EM8EO UT WOS:000395544400001 ER PT J AU Orris, D Arnold, D Brandt, J Cheban, S Evbota, D Feher, S Galt, A Hays, S Hemmati, A Hess, C Hocker, JA Kim, MJ Kokoska, L Koshelev, S Kotelnikov, S Lamm, M Lopes, ML Nogiec, J Page, TM Pilipenko, R Rabehl, R Sylvester, C Tartaglia, M Vouris, A AF Orris, Darryl Arnold, Don Brandt, Jeffrey Cheban, Sergey Evbota, Daniel Feher, Sandor Galt, Artur Hays, Steven Hemmati, Ali Hess, Charles Hocker, James A. Kim, Min Jeong Kokoska, Lidija Koshelev, Sergey Kotelnikov, Sergey Lamm, Michael Lopes, Mauricio L. Nogiec, Jerzy Page, Thomas M. Pilipenko, Roman Rabehl, Roger Sylvester, Cosmore Tartaglia, Michael Vouris, Antonios TI Improvements and Performance of the Fermilab Solenoid Test Facility SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Magnet; Mu2e; solenoid; test stand AB Thesolenoid test facility at Fermilab was built using a large vacuum vessel for testing of conduction-cooled superconducting solenoid magnets, and was first used to determine the performance of the MICE coupling coil. The facilitywas modified recently to enable the testing of solenoid magnets for the muon-to-electron (Mu2e) experiment, which operates at much higher current than the coupling coil. One pair of low-current conduction-cooled copper and NbTi leads was replaced with two pairs of 10-kA high-temperature superconducting leads cooled by heat exchange with liquid nitrogen and liquid helium. The new design, with additional control and monitoring capability, also provides helium cooling of the superconducting magnet leads by conduction. A high current power supply with energy extraction was added, and several improvements to the quench protection and characterization system were made. Here, we present details of these changes and report on performance results from a test of the Mu2e prototype transport solenoid (TS) module. Progress on additional improvements in preparation for production TS module testing will be presented. C1 [Orris, Darryl; Galt, Artur; Hemmati, Ali; Hess, Charles; Kokoska, Lidija; Koshelev, Sergey; Kotelnikov, Sergey; Nogiec, Jerzy; Rabehl, Roger; Sylvester, Cosmore; Tartaglia, Michael; Vouris, Antonios] Fermilab Natl Accelerator Lab, Test & Instrumentat, Batavia, IL 60510 USA. [Arnold, Don; Brandt, Jeffrey; Evbota, Daniel; Feher, Sandor; Hocker, James A.; Lamm, Michael; Lopes, Mauricio L.; Page, Thomas M.] Fermilab Natl Accelerator Lab, Magnet Syst, Batavia, IL 60510 USA. [Cheban, Sergey; Pilipenko, Roman] Fermilab Natl Accelerator Lab, SRF Dev, Batavia, IL 60510 USA. [Hays, Steven] Fermilab Natl Accelerator Lab, AD EE Support, Batavia, IL 60510 USA. [Kim, Min Jeong] Fermilab Natl Accelerator Lab, ND Tech Support, Batavia, IL 60510 USA. RP Orris, D (reprint author), Fermilab Natl Accelerator Lab, Test & Instrumentat, Batavia, IL 60510 USA. EM orris@fnal.gov; arnold@fnal.gov; brandt@fnal.gov; scheban@fnal.gov; devbota@fnal.gov; fehers@fnal.gov; agalt@fnal.gov; slh@fnal.gov; hemmati@fnal.gov; hess@fnal.gov; hocker@fnal.gov; mjkim@fnal.gov; lkokoska@fnal.gov; koshelev@fnal.gov; kotelnik@fnal.gov; lamm@fnal.gov; mllopes@fnal.gov; nogiec@fnal.gov; tpage@fnal.gov; pilipen@fnal.gov; rabehl@fnal.gov; sylvester@fnal.gov; tartaglia@fnal.gov; avouris@fnal.gov FU Fermi Research Alliance, LLC [DE-AC02-07CH11359]; United States Department of Energy FX This work was supported by the Fermi Research Alliance, LLC under Contract DE-AC02-07CH11359 with the United States Department of Energy. NR 11 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 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4500205 DI 10.1109/TASC.2016.2639478 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EN4UH UT WOS:000396001900001 ER PT J AU Ravaioli, E Ambrosio, G Auchmann, B Ferracin, P Maciejewski, M Rodriguez-Mateos, F Sabbi, GL Todesco, E Verweij, AP AF Ravaioli, E. Ambrosio, G. Auchmann, B. Ferracin, P. Maciejewski, M. Rodriguez-Mateos, F. Sabbi, G. L. Todesco, E. Verweij, A. P. TI Quench Protection System Optimization for the High Luminosity LHC Nb3Sn Quadrupoles SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Accelerator magnet; circuit modeling; CLIQ; quench protection; superconducting coil AB The upgrade of the large hadron collider to achieve higher luminosity requires the installation of twenty-four 150 mm aperture, 12 T, Nb3Sn quadrupole magnets close to the two interaction regions at ATLAS and CMS. The protection of these high-field magnets after a quench is particularly challenging due to the high stored energy density, which calls for a fast, effective, and reliable protection system. Three design options for the quench protection system of the inner triplet circuit are analyzed, including quench heaters attached to the coil's outer and inner layer, Coupling-Loss Induced Quench (CLIQ), and combinations of those. The discharge of the magnet circuit and the electromagnetic and thermal transients occurring in the coils are simulated by means of the TALES and LEDET programs. The sensitivity to strand parameters and the effects of several failure cases on the coil's hot-spot temperature and peak voltages to ground are assessed. A protection system based only on quench heaters attached to the outer layer can barely maintain the hot-spot temperature below the target limit and cannot guarantee the coil protection under failure scenarios. On the contrary, systems including either inner quench heaters or CLIQ are adequate to protect the coil under all realistic operation and failure scenarios. In particular, the option including outer quench heaters and CLIQ achieves lowest hot-spot temperatures, and highest redundancy and robustness. C1 [Ravaioli, E.; Sabbi, G. L.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Ambrosio, G.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Auchmann, B.; Ferracin, P.; Maciejewski, M.; Rodriguez-Mateos, F.; Todesco, E.; Verweij, A. P.] CERN, CH-1211 Geneva, Switzerland. [Maciejewski, M.] Tech Univ Lodz, Inst Automat Control, PL-33720 Lodz, Poland. RP Ravaioli, E (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM ERavaioli@lbl.gov; giorgioa@fnal.gov; bernhard.auchmann@cern.ch; paolo.ferracin@cern.ch; michal.maciejewski@cern.ch; felix.rodriguezmateos@cern.ch; GLSabbi@lbl.gov; ezio.todesco@cern.ch; arjan.verweij@cern.ch FU U.S. Department of Energy through the U.S. LHC Accelerator Research Program; High Luminosity LHC Project at CERN FX This work was supported in part by the U.S. Department of Energy through the U.S. LHC Accelerator Research Program and in part by the High Luminosity LHC Project at CERN. NR 29 TC 1 Z9 1 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4702107 DI 10.1109/TASC.2016.2634003 PG 7 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EN4VM UT WOS:000396005000001 ER PT J AU Thakur, RB Tang, QY McGeehan, R Carter, F Shirokoff, E AF Thakur, Ritoban Basu Tang, Qing Yang McGeehan, Ryan Carter, Faustin Shirokoff, Erik TI Characterizing Quality Factor of Niobium Resonators Using a Markov Chain Monte Carlo Approach SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE MKID; TLS AB The next generation of radiation detectors in high precision Cosmology, Astronomy, and particle-astrophysics experiments will rely heavily on superconducting microwave resonators and kinetic inductance devices. Understanding the physics of energy loss in these devices, in particular at low temperatures and powers, is vital. We present a comprehensive analysis framework, using Markov Chain Monte Carlo methods, to characterize loss due to two-level system in concert with quasi-particle dynamics in thin-film Nb resonators in the GHz range. C1 [Thakur, Ritoban Basu; Tang, Qing Yang; McGeehan, Ryan; Shirokoff, Erik] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Tang, Qing Yang; Shirokoff, Erik] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Carter, Faustin] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. RP Thakur, RB (reprint author), Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. EM ritoban@uchicago.edu; tangq@oddjob.uchicago.edu; ram80592@gmail.com; fcarter@anl.gov; shiro@uchicago.edu FU Kavli Institute for Cosmological Physics, UChicago [NSF PHY-1125897]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; UChicago Argonne, LLC, Operator of Argonne National Laboratory, Argonne, IL, USA. Argonne, a U.S. Department of Energy of Science Laboratory [DEAC02-06CH11357] FX The work of R. Basu Thakur was supported by the Kavli Institute for Cosmological Physics, UChicago, under Grant NSF PHY-1125897 and an endowment from the Kavli Foundation and its founder F. Kavli. The work of F. Carter was supported by the UChicago Argonne, LLC, Operator of Argonne National Laboratory, Argonne, IL, USA. Argonne, a U.S. Department of Energy of Science Laboratory, is operated under Contract DEAC02-06CH11357. The Center for Nanoscale Materials, Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. NR 14 TC 0 Z9 0 U1 6 U2 6 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 1502005 DI 10.1109/TASC.2016.2642834 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EN4UZ UT WOS:000396003700001 ER PT J AU Vallone, G Ambrosio, G Anderssen, E Bourcey, N Cheng, DW Felice, H Ferracin, P Fichera, C Grosclaude, P Guinchard, M Juchno, M Pan, H Perez, JC Prestemon, S AF Vallone, Giorgio Ambrosio, Giorgio Anderssen, Eric Bourcey, Nicolas Cheng, Daniel W. Felice, Helene Ferracin, Paolo Fichera, Claudio Grosclaude, Philippe Guinchard, Michael Juchno, Mariusz Pan, Heng Perez, Juan Carlos Prestemon, Soren TI Mechanical Performance of Short Models for MQXF, the Nb3Sn Low-beta Quadrupole for the Hi-Lumi LHC SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Hi-Lumi LHC; LARP; Nb3Sn magnet; quadrupole; short model AB In the framework of the Hi-Lumi LHC Project, CERN and U.S. LARP are jointly developing MQXF, a 150-mm aperture high-field Nb3Sn quadrupole for the upgrade of the inner triplet of the low-beta interaction regions. The magnet is supported by a shell-based structure, providing the preload by means of bladder-key technology and differential thermal contraction of the various components. Two short models have been produced using the same cross section currently considered for the finalmagnet. The structures were preliminarily tested replacing the superconducting coils with blocks of aluminum. This procedure allows for model validation and calibration, and also to set performance goals for the real magnet. Strain gauges were used to monitor the behavior of the structure during assembly, cool down and also excitation in the case of the magnets. The various structures differ for the shell partitioning strategies adopted and for the presence of thick or thin laminations. This paper presents the results obtained and discusses the mechanical performance of all the short models produced up to now. C1 [Vallone, Giorgio; Bourcey, Nicolas; Ferracin, Paolo; Grosclaude, Philippe; Guinchard, Michael; Perez, Juan Carlos] European Org Nucl Res, CH-1211 Geneva, Switzerland. [Ambrosio, Giorgio] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Anderssen, Eric; Cheng, Daniel W.; Juchno, Mariusz; Pan, Heng; Prestemon, Soren] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Felice, Helene] French Atom Energy Commiss, F-91400 Saclay, France. RP Vallone, G (reprint author), European Org Nucl Res, CH-1211 Geneva, Switzerland. EM giorgio.vallone@cern.ch; giorgioa@fnal.gov; ECAnderssen@lbl.gov; Nicolas.Bourcey@cern.ch; DWCheng@lbl.gov; helene.felice@cea.fr; paolo.ferracin@cern.ch; claudio.fichera@cern.ch; philippe.grosclaude@cern.ch; michael.guinchard@cern.ch; MJuchno@lbl.gov; hengpan@lbl.gov; Juan.Carlos.Perez@cern.ch; SOPrestemon@lbl.gov FU High Luminosity Large Hadron Collider Project at the European Organization for Nuclear Research; Department of Energy through the U. S. Large Hadron Collider Accelerator Research Program FX This work was supported in part by the High Luminosity Large Hadron Collider Project at the European Organization for Nuclear Research and in part by the Department of Energy through the U. S. Large Hadron Collider Accelerator Research Program. NR 12 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 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4002906 DI 10.1109/TASC.2016.2645133 PG 6 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EN2ZL UT WOS:000395878700001 ER PT J AU Panwar, M Suryanarayanan, S Hovsapian, R AF Panwar, Mayank Suryanarayanan, Siddharth Hovsapian, Rob TI A multi-criteria decision analysis-based approach for dispatch of electric microgrids SO INTERNATIONAL JOURNAL OF ELECTRICAL POWER & ENERGY SYSTEMS LA English DT Article DE Discrete compromise programming; Dispatch; Multi-criteria decision analysis; Microgrid; Multi-objective optimization; Peak load reduction ID ENERGY-STORAGE MANAGEMENT; OF-THE-ART; RENEWABLE INTEGRATION; OPTIMIZATION; ALGORITHMS; SYSTEM AB This paper presents a decision support system (DSS) for multi-objective dispatch of an electric microgrid considering cost of operation, peak load reduction, and emissions. Discrete compromise programming (DCP) is used as the multi-criteria decision analysis (MCDA) technique for providing the decision support to the distribution system operator (DSO) by ranking various alternatives based on preference of the objectives. The focus of this paper is the application of DCP-based MCDA to select feasible dispatch solutions closest to the preference of the DSO when multiple objectives are considered in the microgrid dispatch. This technique obtains non-dominated solutions in case of conflicting objectives without generating a Pareto front, and hence avoiding prohibitive computational cost. DCP can be used for MCDA in both exact and metaheuristic dispatch algorithms. Uncertainty in renewable energy forecasting and load demand is included through a scenario-based approach by sampling empirical distributions. The dispatch algorithm considers a two hour look-ahead time horizon. Simulations are performed on a notional electric microgrid with diesel generator, solar photovoltaic, and energy storage. The microgrid is based on the IEEE 13-node test feeder and the results are presented. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Panwar, Mayank; Suryanarayanan, Siddharth] Colorado State Univ, Dept Elect & Comp Engn, 1373 Campus Delivery, Ft Collins, CO 80523 USA. [Hovsapian, Rob] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Panwar, M (reprint author), Colorado State Univ, Dept Elect & Comp Engn, 1373 Campus Delivery, Ft Collins, CO 80523 USA. EM mayank@rams.colostate.edu; ssuryana@rams.colostate.edu; rob.hovsapian@inl.gov FU Idaho National Laboratory's Laboratory Directed Research and Development fund [5-300722] FX This work is supported by the Idaho National Laboratory's Laboratory Directed Research and Development fund [contract number 5-300722]. NR 52 TC 0 Z9 0 U1 12 U2 12 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-0615 EI 1879-3517 J9 INT J ELEC POWER JI Int. J. Electr. Power Energy Syst. PD JUN PY 2017 VL 88 BP 99 EP 107 DI 10.1016/j.ijepes.2016.12.018 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA EK4XY UT WOS:000393932400010 ER PT J AU Ding, JJ Ade, PAR Anderson, AJ Avva, J Ahmed, Z Arnold, K Austermann, JE Bender, AN Benson, BA Bleem, LE Byrum, K Carlstrom, JE Carter, FW Chang, CL Cho, HM Cliche, JF Cukierman, A Czaplewski, D Divan, R de Haan, T Dobbs, MA Dutcher, D Everett, W Gilbert, A Gannon, R Guyser, R Halverson, NW Harrington, NL Hattori, K Henning, JW Hilton, GC Holzapfel, WL Hubmayr, J Huang, N Irwin, KD Jeong, O Khaire, T Kubik, D Kuo, CL Lee, AT Leitch, EM Meyer, SS Miller, CS Montgomery, J Nadolski, A Natoli, T Nguyen, H Novosad, V Padin, S Pan, Z Pearson, J Posada, CM Rahlin, A Reichardt, CL Ruhl, JE Saliwanchik, BR Sayre, JT Shariff, JA Shirley, I Shirokoff, E Smecher, G Sobrin, J Stan, L Stark, AA Story, K Suzuki, A Tang, QY Thakur, RB Thompson, KL Tucker, C Vanderlinde, K Vieira, JD Wang, G Whitehorn, N Wu, WLK Yefremenko, V Yoon, KW AF Ding, Junjia Ade, P. A. R. Anderson, A. J. Avva, J. Ahmed, Z. Arnold, K. Austermann, J. E. Bender, A. N. Benson, B. A. Bleem, L. E. Byrum, K. Carlstrom, J. E. Carter, F. W. Chang, C. L. Cho, H. M. Cliche, J. F. Cukierman, A. Czaplewski, D. Divan, R. de Haan, T. Dobbs, M. A. Dutcher, D. Everett, W. Gilbert, A. Gannon, R. Guyser, R. Halverson, N. W. Harrington, N. L. Hattori, K. Henning, J. W. Hilton, G. C. Holzapfel, W. L. Hubmayr, J. Huang, N. Irwin, K. D. Jeong, O. Khaire, T. Kubik, D. Kuo, C. L. Lee, A. T. Leitch, E. M. Meyer, S. S. Miller, C. S. Montgomery, J. Nadolski, A. Natoli, T. Nguyen, H. Novosad, V. Padin, S. Pan, Z. Pearson, J. Posada, C. M. Rahlin, A. Reichardt, C. L. Ruhl, J. E. Saliwanchik, B. R. Sayre, J. T. Shariff, J. A. Shirley, I. Shirokoff, E. Smecher, G. Sobrin, J. Stan, L. Stark, A. A. Story, K. Suzuki, A. Tang, Q. Y. Thakur, R. B. Thompson, K. L. Tucker, C. Vanderlinde, K. Vieira, J. D. Wang, G. Whitehorn, N. Wu, W. L. K. Yefremenko, V. Yoon, K. W. TI Optimization of Transition Edge Sensor Arrays for Cosmic Microwave Background Observations With the South Pole Telescope SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Transition edge sensors; superconducting detectors; bolometers; cosmic microwave background; South Pole telescope ID ELECTROTHERMAL FEEDBACK; BOLOMETER; POLARIZATION AB In this paper, we describe the optimization of transition-edge-sensor (TES) detector arrays for the third-generation camera for the South PoleTelescope. The camera, which contains similar to 16 000 detectors, will make high-angular-resolution maps of the temperature and polarization of the cosmic microwave background. Our key results are scatter in the transition temperature of Ti/Au TESs is reduced by fabricating the TESs on a thin Ti(5 nm)/Au(5 nm) buffer layer and the thermal conductivity of the legs that support our detector islands is dominated by the SiOx dielectric in the microstrip transmission lines that run along C1 [Ding, Junjia; Gannon, R.; Khaire, T.; Novosad, V.; Pearson, J.; Posada, C. M.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ade, P. A. R.; Tucker, C.] Cardiff Univ, Cardiff CF24 3YB, S Glam, Wales. [Anderson, A. J.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Anderson, A. J.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Avva, J.; Cukierman, A.; de Haan, T.; Harrington, N. L.; Holzapfel, W. L.; Huang, N.; Jeong, O.; Shirley, I.; Suzuki, A.; Whitehorn, N.; Wu, W. L. K.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Ahmed, Z.; Irwin, K. D.; Kuo, C. L.; Thompson, K. L.; Yoon, K. W.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Stanford, CA 94305 USA. [Ahmed, Z.; Irwin, K. D.; Reichardt, C. L.; Thompson, K. L.; Yoon, K. W.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Ahmed, Z.; Irwin, K. D.; Kuo, C. L.; Thompson, K. L.; Yoon, K. W.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Arnold, K.] Univ Wisconsin, Dept Phys, Madison, WI 53706 USA. [Austermann, J. E.; Hilton, G. C.; Hubmayr, J.] NIST Quantum Devices Grp, Boulder, CO 80305 USA. [Bender, A. N.; Bleem, L. E.; Carter, F. W.] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Bender, A. N.; Bleem, L. E.; Carter, F. W.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Benson, B. A.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Benson, B. A.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Benson, B. A.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Byrum, K.; Wang, G.; Yefremenko, V.] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Austermann, J. E.] Univ Chicago, Kavli Inst Cosmol Phys, Enrico Fermi Inst, Dept Phys, Chicago, IL 60637 USA. [Austermann, J. E.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Austermann, J. E.] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Chang, C. L.; Padin, S.] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Chang, C. L.; Padin, S.] Univ Chicago, Kavli Inst Cosmol Phys, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Cho, H. M.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Cliche, J. F.; Gilbert, A.; Montgomery, J.] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada. [Leitch, E. M.; Shirokoff, E.; Tang, Q. Y.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Leitch, E. M.; Shirokoff, E.; Tang, Q. Y.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Czaplewski, D.; Divan, R.; Miller, C. S.; Stan, L.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Dobbs, M. A.] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada. [Dobbs, M. A.] Canadian Inst Adv Res, CIFAR Program Cosmol & Grav, Toronto, ON M5G 1Z8, Canada. [Dutcher, D.; Pan, Z.; Sobrin, J.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Dutcher, D.; Pan, Z.; Sobrin, J.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Everett, W.; Sayre, J. T.] Univ Colorado, Dept Astrophys & Planetary Sci, CASA, Boulder, CO 80309 USA. [Guyser, R.; Nadolski, A.] Univ Illinois, Dept Astron, Urbana, IL 61801 USA. [Halverson, N. W.] Univ Colorado, Dept Astrophys & Plane tary Sci, CASA, Boulder, CO 80309 USA. [Halverson, N. W.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Hattori, K.] High Energy Accelerator Res Org, Tsukuba, Ibaraki 3050801, Japan. [Henning, J. W.; Thakur, R. B.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Kubik, D.; Nguyen, H.; Rahlin, A.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Lee, A. T.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Lee, A. T.] Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. [Meyer, S. S.] Univ Chicago, Kavli Inst Cosmol Phys, Enrico Fermi Inst, Dept Phys, Chicago, IL 60637 USA. [Meyer, S. S.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Natoli, T.] Univ Toronto, Dunlap Inst Astron & Astrophys, Toronto, ON M5S 3H4, Canada. [Reichardt, C. L.] Univ Melbourne, Sch Phys, Melbourne, Vic 3010, Australia. [Ruhl, J. E.; Saliwanchik, B. R.; Shariff, J. A.] Case Western Reserve Univ, Dept Phys, Cleveland, OH 44106 USA. [Smecher, G.] Three Speed Logic Inc, Vancouver, BC V6A 2J8, Canada. [Stark, A. A.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Story, K.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Stanford, CA 94305 USA. [Story, K.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Vanderlinde, K.] Univ Toronto, Dunlap Inst Astron & Astrophys, Toronto, ON M5S 3H4, Canada. [Vanderlinde, K.] Univ Toronto, Dept Astron & Astrophys, Toronto, ON M5S 3H4, Canada. [Vieira, J. D.] Univ Illinois, Dept Astron, Urbana, IL 61801 USA. [Vieira, J. D.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. RP Ding, JJ (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM dingj@anl.gov1 RI Novosad, V /J-4843-2015; DING, Junjia/K-2277-2013 OI DING, Junjia/0000-0002-9917-9156 FU National Science Foundation [PLR-1248097]; U.S. Department of Energy; Argonne National Laboratory; Center for Nanoscale Materials, an Office of Science; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; NSF Physics Frontier Center [PHY-1125897]; Kavli Foundation; Gordon and Betty Moore Foundation [GBMF 947]; NSF CAREER [AST-0956135]; Natural Sciences and Engineering Research Council of Canada; Canadian Institute for Advanced Research; Canada Research Chairs program FX The South Pole Telescope was supported in part by the National Science Foundation under Grant PLR-1248097, in part by the U.S. Department of Energy, in part by the Argonne National Laboratory and the Center for Nanoscale Materials, an Office of Science user facility, were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357, in part by the NSF Physics Frontier Center under Grant PHY-1125897 to the Kavli Institute of Cosmological Physics, University of Chicago, in part by the Kavli Foundation and the Gordon and Betty Moore Foundation under Grant GBMF 947. NWH acknowledges additional support from the NSF CAREER under Grant AST-0956135. The McGill authors acknowledge funding from in part by the Natural Sciences and Engineering Research Council of Canada, in part by the Canadian Institute for Advanced Research, and in part by the Canada Research Chairs program. NR 26 TC 0 Z9 0 U1 9 U2 9 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 2100204 DI 10.1109/TASC.2016.2639378 PG 4 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EK6NS UT WOS:000394041900001 ER PT J AU Matlashov, AN Semenov, VK Anderson, WH AF Matlashov, Andrei N. Semenov, Vasili K. Anderson, William H. TI AC Defluxing of SQUIDs SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Flux trapping; pinning; de-fluxing; thin-film SQUIDs; planar gradiometers; thermal cycling ID HUMAN BRAIN AB Magnetic flux trapping is a very serious problem in SQUID-based instrumentation and superconducting electronics. A critical consideration for avoiding flux trapping is a prevention of SQUID sensors or circuits from being exposed to magnetic fields. Unfortunately, this measure cannot be applied, if sensors must be exposed to a strong magnetic field or transients. For example, unavoidable exposures take place in ultralow field magnetic resonance imaging and superparamagnetic relaxation measurements using unshielded thin-film planar SQUID sensors. SQUID sensors stop working after being exposed to magnetic fields of only a few mT in strength. Earlier, we reported successful results of defluxing of planar LTS SQUID-gradiometers using strong decaying ac magnetic pulses. In this paper, we present further experimental results and discuss a possible mechanism to explain the observed defluxing effects. The new ac defluxing technique is much faster and dissipates much less energy than a conventional thermal cycling. C1 [Matlashov, Andrei N.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Semenov, Vasili K.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA. [Anderson, William H.] Senior Sci LLC, Albuquerque, NM 87106 USA. RP Matlashov, AN (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87544 USA. EM andrei@cybermesa.com; Vasili.Semenov@gmail.com; bill.anderson@seniorscientific.com FU Department of Energy, Office of Nuclear Physics; Senior Scientific, LLC [WFO NFE-15-0016] FX This work was supported in part by the Department of Energy, Office of Nuclear Physics and by Senior Scientific, LLC under Contract WFO NFE-15-0016. NR 15 TC 0 Z9 0 U1 4 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 1601605 DI 10.1109/TASC.2017.2650902 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EL4IO UT WOS:000394585100001 ER PT J AU Wang, GS Beeman, J Chang, CL Ding, JJ Drobizhev, A Fujikawa, BK Han, K Han, S Hennings-Yeomans, R Karapetrov, G Kolomensky, YG Novosad, V O'Donnell, T Ouellet, JL Pearson, J Sheff, B Singh, V Wagaarachchi, S Wallig, JG Yefremenko, VG AF Wang, Gensheng Beeman, Jeffrey Chang, Clarence L. Ding, Junjia Drobizhev, A. Fujikawa, B. K. Han, K. Han, S. Hennings-Yeomans, R. Karapetrov, Goran Kolomensky, Yury G. Novosad, Valentyn O'Donnell, T. Ouellet, J. L. Pearson, John Sheff, B. Singh, V. Wagaarachchi, S. Wallig, J. G. Yefremenko, Volodymyr G. TI Modeling Iridium-Based Trilayer and Bilayer Transition-Edge Sensors SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Superconductivity; proximity effect; transitionedge sensor; Usadel equations ID SUPERCONDUCTIVITY SUSCEPTIBILITY; KELVIN TEMPERATURES; MAGNETIC-PROPERTIES; PTFEX-ALLOYS; FILMS; METALS; ELEMENTS; HEAT AB We report a model that can be used to calculate superconducting transition temperature of a transition-edge sensor (TES), which is either a normal metal-superconductor-normal metal trilayer or a normal metal-superconductor bilayer. The model allows the T-C estimation of a trilayer when the normal metals at the bottom and at the top are different. Furthermore, the model includes the spin flip time of the normal metals. We use the T-C calculations from this model for selected Ir-based trilayers and bilayers to help understand potential designs of low T-C TESs. A Au/Ir/Au trilayer can have a low T-C because the superconducting order parameter is reduced with normal metals at both sides. On the other hand, an Ir/Pt bilayer can have a low T-C because the much larger electron density of states of Pt reduces the superconducting order parameter more effectively. Moreover, the spin flip scattering of paramagnetic Pt also contributes to the T-C reduction. C1 [Wang, Gensheng; Chang, Clarence L.; Yefremenko, Volodymyr G.] Argonne Natl Lab, Div High Energy Phys, Lemont, IL 60439 USA. [Beeman, Jeffrey] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Chang, Clarence L.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Chang, Clarence L.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Ding, Junjia; Novosad, Valentyn; Pearson, John] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. [Drobizhev, A.; Han, S.; Hennings-Yeomans, R.; Kolomensky, Yury G.; O'Donnell, T.; Ouellet, J. L.; Sheff, B.; Singh, V.; Wagaarachchi, S.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Drobizhev, A.; Fujikawa, B. K.; Hennings-Yeomans, R.; Kolomensky, Yury G.; O'Donnell, T.; Wagaarachchi, S.] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Han, K.] Yale Univ, Dept Phys, New Haven, CT 06520 USA. [Karapetrov, Goran] Drexel Univ, Dept Phys, Philadelphia, PA 19104 USA. [Kolomensky, Yury G.] Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. [Ouellet, J. L.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Wallig, J. G.] Lawrence Berkeley Natl Lab, Div Engn, Berkeley, CA 94720 USA. RP Wang, GS (reprint author), Argonne Natl Lab, Div High Energy Phys, Lemont, IL 60439 USA. EM gwang@anl.gov; JWBeeman@lbl.gov; clchang@kicp.uchicago.edu; dingj@anl.gov; lyoshadrobizhev@berkeley.edu; bkfujikawa@lbl.gov; ke.han@yale.edu; singhv@berkeley.edu; hennings@berkeley.edu; goran@drexel.edu; YGKolomensky@lbl.gov; novosad@anl.gov; tdonnell@berkeley.edu; ouelletj@mit.edu; pearson@anl.gov; ben1sheff@berkeley.edu; sojinsmilev2@berkeley.edu; sachi@berkeley.edu; jgwallig@lbl.gov; yefremenko@anl.gov RI Novosad, V /J-4843-2015; OI Ding, Junjia/0000-0002-9917-9156 FU Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-06CH11357]; Office of Science FX The work at the Argonne National Laboratory, including the use of facility at the Center for Nanoscale Materials, was supported in part by the Office of Science and in part by the Office of Basic Energy Sciences of the U.S. Department of Energy under Contract DE-AC02-06CH11357. NR 34 TC 0 Z9 0 U1 10 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 2100405 DI 10.1109/TASC.2016.2646373 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EL4IY UT WOS:000394586100001 ER PT J AU Caspi, S Arbelaez, D Brouwer, L Gourlay, S Prestemon, S Auchmann, B AF Caspi, Shlomo Arbelaez, Diego Brouwer, Lucas Gourlay, Steve Prestemon, Soren Auchmann, Bernhard TI Design of a Canted-Cosine-Theta Superconducting Dipole Magnet for Future Colliders SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE CCT; Canted-Cosine-Theta; superconducting; magnet; high field; dipole; 16T; 2-in-1 AB A four-layer canted-cosine-theta 16-T dipole has been designed as a possible candidate for future hadron colliders. The design maintains part of the future-circular-collider magnet requirements, i.e., a 50 mm clear bore and 16 T operating at 1.9 K. The magnet intercepts Lorentz forces with an internal structure of ribs and spars, minimizes conductor, and reduces the number of layers andmagnet size by using wide cables. The role of iron and its impact on field and magnet size is discussed. A three-dimensional magnetic analysis was carried out for 1-in-1 and 2-in-1 designs including a structural analysis for the 1-in-1 case. Thoughts on future improvements during winding are also discussed. C1 [Caspi, Shlomo; Arbelaez, Diego; Brouwer, Lucas; Gourlay, Steve; Prestemon, Soren] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Auchmann, Bernhard] CERN, TE, CH-1211 Geneva, Switzerland. RP Caspi, S (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM s_caspi@lbl.gov; DArbelaez@lbl.gov; lnbrouwer@lbl.gov; sagourlay@lbl.gov; SOPrestemon@lbl.gov; bernhard.auchmann@cern.ch FU Office of Science, High Energy Physics, U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [DGE 1106400] FX This work was supported in part by the Director, Office of Science, High Energy Physics, U.S. Department of Energy under Contract DE-AC02-05CH11231, and in part by the National Science Foundation under Grant DGE 1106400. NR 16 TC 0 Z9 0 U1 5 U2 5 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 DI 10.1109/TASC.2016.2638458 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EK6QX UT WOS:000394050300001 ER PT J AU Hu, XB Rossi, L Stangl, A Sinclair, JW Kametani, F Abraimov, D Polyanskii, A Coulter, JY Jaroszynski, J Larbalestier, DC AF Hu, Xinbo Rossi, Lidia Stangl, Alexander Sinclair, John Willam Kametani, Fumitake Abraimov, Dmytro Polyanskii, Anatolii Coulter, James Y. Jaroszynski, Jan Larbalestier, David C. TI An Experimental and Analytical Study of Periodic and Aperiodic Fluctuations in the Critical Current of Long Coated Conductors SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Coated conductor; critical current variations; power spectral density; vortex pinning ID YBA2CU3O7 THIN-FILMS; FABRICATION AB It is well known that the critical current of all coated conductors fluctuates along their length and from run to run for reasons that are seldom reported in detail and may not always be understood. Here, we report results obtained with a reel-to-reel transport and magnetization measurement apparatus that allows 77-Kmeasurementswith a resolution of about 20 and 1mm, respectively. Analysis of these data assesses both periodic and random contributions to the critical current fluctuations. We find multiple sources of the fluctuations, and, thus, many different types of behavior. A very positive result is that fluctuations are definitely decreasing in more recent conductors. We show how to reveal fluctuations due to variations of the active cross section of the conductor (i.e., an I-C variation) and to variations of the superconducting properties themselves. We found that the latter dominates in the vast majority of conductors studied. C1 [Hu, Xinbo; Rossi, Lidia; Stangl, Alexander; Sinclair, John Willam; Kametani, Fumitake; Abraimov, Dmytro; Polyanskii, Anatolii; Jaroszynski, Jan; Larbalestier, David C.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Rossi, Lidia] Ecole Polytech Fed Lausanne, CH-1015 Lausanne, Switzerland. [Stangl, Alexander] Inst Ciencia Mat Barcelona, Barcelona 08193, Spain. [Coulter, James Y.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Hu, XB (reprint author), Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. EM xhu@asc.magnet.fsu.edu; lidiaa.rossi@gmail.com; Alexander@stan.gl; jsincla2@gmail.com; kametani@asc.magnet.fsu.edu; abraimov@asc.magnet.fsu.edu; polyanskii@asc.magnet.fsu.edu; jycoulter@lanl.gov; jaroszy@magnet.fsu.edu; larbalestier@asc.magnet.fsu.edu FU NSF [DMR-1157490]; State of Florida; NHMFL Visiting Scientist Program; Austrian Marshall Plan Foundation FX This work was performed at the National High Magnetic Field Laboratory, which was supported in part by the NSF Cooperative Agreement DMR-1157490 and in part by the State of Florida. The work of L. Rossi was supported by the NHMFL Visiting Scientist Program and the work of A. Stangl was supported in part by the NHMFL Visiting Scientist Program and in part by the Austrian Marshall Plan Foundation. NR 22 TC 0 Z9 0 U1 7 U2 7 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 9000205 DI 10.1109/TASC.2016.2637330 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EK2XS UT WOS:000393791000001 ER PT J AU Lee, N Withanage, WK Tan, T Wolak, MA Nassiri, A Xi, XX AF Lee, Namhoon Withanage, Wenura K. Tan, Teng Wolak, Matthaeus A. Nassiri, Alireza Xi, Xiaoxing TI Hybrid Physical Chemical Vapor Deposition of Magnesium Diboride Inside 3.9 GHz Mock Cavities SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Linear particle accelerator; superconducting films; magnesium compounds; boron alloys ID MGB2 THIN-FILMS; SUPERCONDUCTING PROPERTIES AB Magnesium diboride (MgB2) is considered a candidate for the next generation superconducting radio frequency (SRF) cavities due to its higher critical temperature T-c (40 K) and increased superheating field (H-sh) compared to other conventional superconductors. These properties can lead to reduced BCS surface resistance (R-s(BCS)) and residual resistance (R-res), according to theoretical studies, and enhanced accelerating field (E-acc) values. We have investigated the possibility of coating the inner surface of a 3.9 GHz SRF cavity with MgB2 by using a hybrid physical-vapor deposition (HPCVD) system designed for this purpose. To simulate the actual 3.9 GHz SRF cavity, we employed a stainless steel mock cavity for the study. The film qualities were characterized on small substrates that were placed at the selected positions within the cavity. MgB2 films on stainless steel foils, niobium pieces, and SiC substrates showed transition temperatures in the range of 30-38 K with a c-axis-oriented crystallinity observed for films grown on SiC substrates. Dielectric resonator measurements at 18 GHz resulted in a quality factor of over 30 000 for the MgB2 film grown on a SiC substrate. By employing the HPCVD technique, a uniform film was achieved across the cavity interior, demonstrating the feasibility of HPCVD for MgB2 coatings for SRF cavities. C1 [Lee, Namhoon; Withanage, Wenura K.; Tan, Teng; Wolak, Matthaeus A.; Xi, Xiaoxing] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Nassiri, Alireza] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Lee, N (reprint author), Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. EM namhoon.lee@temple.edu; wenura.withanage@temple.edu; phys.tan@temple.edu; tue99694@temple.edu; nassiri@anl.gov; xiaoxing@temple.edu FU U.S. Department of Energy, Office of Science [DE-AC02-06CH11357]; U.S. Department of Energy [DE-SC0011616]; Office of Naval Research [N0014-12-1-0777]; College of Engineering, Temple University FX This work was supported in part by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-06CH11357 and in part by the U.S. Department of Energy under Grant DE-SC0011616. The CoE-NIC is based on DoD DURIP Award N0014-12-1-0777 from the Office of Naval Research and is supported by the College of Engineering, Temple University. NR 25 TC 0 Z9 0 U1 17 U2 17 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 3500304 DI 10.1109/TASC.2016.2643567 PG 4 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EK6RR UT WOS:000394052300001 ER PT J AU Zhang, K Wang, CT Xu, QJ Zhu, Z Wang, YZ Cheng, D Kong, E Ning, FP Wang, MF Zhao, L Zhao, W Peng, QL AF Zhang, Kai Wang, Chengtao Xu, Qingjin Zhu, Zian Wang, Yingzhe Cheng, Da Kong, Ershuai Ning, Feipeng Wang, Meifen Zhao, Ling Zhao, Wei Peng, Quanling TI Mechanical Design of FECD1 at IHEP: A 12-T Hybrid Common-Coil Dipole Magnet SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE 12-T; common-coil; accelerator magnets; SppC ID NB3SN DIPOLE AB A12-T Nb3Sn/NbTi common-coil dipole magnet with the outer diameter of 720 mm is under development as the first R&D step towards the final 20-T accelerator dipole magnet which is required in the Super proton-proton Collider. This Flat End Common-coil Dipole magnet is based on the shell support structure with the bladder & key technology. The designed peak field is 12-T in the Nb3Sn inner coil at the operating current of 3,970 A, with a margin of 18.4% at 4.2 K. The coil structure is optimized to enhance the transfer efficiency of horizontal preload and the central magnetic field. The aluminum alloy tie rod is used to apply axial preload to the coils. The stress in the whole dipole magnet is below an acceptable level when the shell thickness is 60 mm and the friction coefficient is 0.2. The coil displacement after excitation is below 8 mu m. Further analysis indicates that a larger shell thickness may increase the cold shrinking force and a larger friction coefficient value can lead to the rise of peak coil stress. C1 [Zhang, Kai; Wang, Chengtao; Cheng, Da] Univ Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China. [Zhang, Kai] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Xu, Qingjin; Zhu, Zian; Wang, Yingzhe; Kong, Ershuai; Ning, Feipeng; Wang, Meifen; Zhao, Ling; Zhao, Wei; Peng, Quanling] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China. [Kong, Ershuai] Univ Sci & Technol China, Hefei 230026, Peoples R China. RP Xu, QJ (reprint author), Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China. EM xuqj@ihep.ac.cn OI Zhang, Kai/0000-0002-3830-9682 FU Institute of High Energy Physics; Chinese Academy of Sciences; CAS center for Excellence in Particle Physics FX This work was supported in part by the innovation funding of the Institute of High Energy Physics, hundred talents program funding of the Chinese Academy of Sciences and in part by the CAS center for Excellence in Particle Physics. NR 17 TC 0 Z9 0 U1 10 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4001605 DI 10.1109/TASC.2016.2642980 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EK6RM UT WOS:000394051800001 ER PT J AU Beebe, MR Valente-Feliciano, AM Beringer, DB Creeden, JA Madaras, SE Li, ZZ Yang, KD Phillips, L Reece, CE Lukaszew, RA AF Beebe, Melissa R. Valente-Feliciano, Anne-Marie Beringer, Douglas B. Creeden, Jason A. Madaras, Scott E. Li, Zhaozhu Yang, Kaida Phillips, Larry Reece, Charles E. Lukaszew, Rosa Alejandra TI Temperature and Microstructural Effects on the Superconducting Properties of Niobium Thin Films SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Niobium (Nb); superconducting accelerator cavities; superconducting detectors; superconducting films ID CAVITIES AB Superconducting thin films have a wide range of dc and RF applications, from detectors to superconducting radio frequency. Amongst the most used materials, niobium (Nb) has the highest critical temperature (T-C) and highest lower critical field (H-C1) of the elemental superconductors and can be deposited on a variety of substrates, making Nb thin films very appealing for such applications. Here, we present temperature-dependent dc studies on the critical temperature and critical fields of Nb thin films grown on copper and r-plane sapphire surfaces. Additionally, we correlate the dc superconducting properties of these films with their microstructure, which allows for the possibility of tailoring future films for a specific application. C1 [Beebe, Melissa R.; Beringer, Douglas B.; Creeden, Jason A.; Madaras, Scott E.; Li, Zhaozhu; Yang, Kaida; Lukaszew, Rosa Alejandra] Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA. [Valente-Feliciano, Anne-Marie; Phillips, Larry; Reece, Charles E.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Beebe, MR (reprint author), Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA. EM mrbeebe@email.wm.edu; valente@jlab.org; dbberinger@email.wm.edu; jacreeden@email.wm.edu; semadaras@email.wm.edu; zli@email.wm.edu; kyang@email.wm.edu; phillips@jlab.org; reece@jlab.org; ralukaszew@wm.edu FU Defense Threat Reduction Agency [HDTRA1-10-1-0072]; Jefferson Science Associates Graduate Fellowship Program FX This work was supported in part by the Defense Threat Reduction Agency under Grant HDTRA1-10-1-0072 and in part by the Jefferson Science Associates Graduate Fellowship Program. NR 11 TC 0 Z9 0 U1 19 U2 19 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 3500204 DI 10.1109/TASC.2016.2632420 PG 4 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EG8PO UT WOS:000391319400001 ER PT J AU DiMarco, J Ambrosio, G Chlachidze, G Ferracin, P Holik, E Sabbi, G Stoynev, S Strauss, T Sylvester, C Tartaglia, M Todesco, E Velev, G Wang, X AF DiMarco, J. Ambrosio, G. Chlachidze, G. Ferracin, P. Holik, E. Sabbi, G. Stoynev, S. Strauss, T. Sylvester, C. Tartaglia, M. Todesco, E. Velev, G. Wang, X. TI Magnetic Measurements of the First Nb3Sn Model Quadrupole (MQXFS) for the High-Luminosity LHC SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE High luminosity LHC; field quality; magnetic measurements; high field Nb3Sn magnet AB The U.S. LHC Accelerator Research Program (LARP) and CERN are developing high-gradient Nb3Sn magnets for the high luminosity LHC interaction regions. Magnetic measurements of the first 1.5-m long, 150-mm aperture model quadrupole, MQXFS1, were performed during magnet assembly at LBNL, as well as during cryogenic testing at Fermilab's Vertical Magnet Test Facility. This paper reports on the results of these magnetic characterization measurements, as well as on the performance of new probes developed for the tests. C1 [DiMarco, J.; Ambrosio, G.; Chlachidze, G.; Holik, E.; Stoynev, S.; Strauss, T.; Sylvester, C.; Tartaglia, M.; Velev, G.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Ferracin, P.; Todesco, E.] CERN, Dept, CH-1211 Geneva, Switzerland. [Sabbi, G.; Wang, X.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP DiMarco, J (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM dimarco@fnal.gov; giorgioa@fnal.gov; guram@fnal.gov; paolo.ferracin@cern.ch; eholik@fnal.gov; GLSabbi@lbl.gov; stoyan@fnal.gov; strauss@fnal.gov; sylvester@fnal.gov; tartaglia@fnal.gov; ezio.todesco@cern.ch; velev@fnal.gov; XRWang@lbl.gov FU U.S. Department of Energy through the U.S. LHC Accelerator Research Program; High Luminosity LHC project FX This work was supported in part by the U.S. Department of Energy through the U.S. LHC Accelerator Research Program and in part by the High Luminosity LHC project. NR 13 TC 0 Z9 0 U1 7 U2 7 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 9000105 DI 10.1109/TASC.2016.2638460 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EH2IN UT WOS:000391591300001 ER PT J AU DiMarco, J Tartaglia, M Terechkine, I AF DiMarco, Joseph Tartaglia, Michael Terechkine, Iouri TI Superconducting Focusing Lenses for the SSR1 Cryomodule of PXIE Test Stand at Fermilab SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Superconducting magnets; focusing lenses; magnetic field; magnet alignment; superconducting linac AB Five solenoid-based focusing lenses designed for use inside the SSR1 cryomodule of the PXIE test stand at Fermilab have been fabricated and tested. In addition to a focusing solenoid, each lens is equipped with a set of windings that generate magnetic field in the transverse plane and can be used in the steering dipole mode or as a skew quadrupole corrector. The lenses will be installed between superconducting cavities in the cryomodule, so getting sufficiently low fringe magnetic field was one of the main design requirements. Beam dynamics simulations indicated a need for high accuracy positioning of the lenses in the cryomodule, which triggered a study towards understanding uncertainties of the magnetic axis position relative to the geometric features of the lens. This report summarizes the efforts towards certification of the lenses, including results of performance tests, fringe field data, and uncertainty of the magnetic axis position. C1 [DiMarco, Joseph; Tartaglia, Michael; Terechkine, Iouri] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Terechkine, I (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM dimarco@fnal.gov; tartaglia@fnal.gov; terechki@fnal.gov FU Fermi Research Alliance, LLC [DE-AC02-07CH11359]; United States Department of Energy FX This work was supported by Fermi Research Alliance, LLC under Contract DE-AC02-07CH11359 with the United States Department of Energy. NR 18 TC 0 Z9 0 U1 9 U2 9 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 0600405 DI 10.1109/TASC.2016.2635798 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EH0NS UT WOS:000391461500001 ER PT J AU Gupta, R Anerella, M Cozzolino, J Sampson, W Schmalzle, J Wanderer, P Kolonko, J Larson, D Scanlan, R Weggel, RJ Willen, E Maineri, N AF Gupta, Ramesh Anerella, Michael Cozzolino, John Sampson, William Schmalzle, Jesse Wanderer, Peter Kolonko, James Larson, Delbert Scanlan, Ron Weggel, Robert J. Willen, Erich Maineri, Nicholas TI Common Coil Dipoles for Future High Energy Colliders SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Superconducting magnets; high field magnets; accelerator magnets; Nb3Sn magnets; common coil design AB This paper presents several magnetic designs for a 16-T 50-mm aperture Nb3Sn dipole based on the common coil design for a future circular collider. It has an aperture-to-aperture spacing of 250 mm, a yoke outer diameter of 700 mm, and uses a similar or less conductor amounts than cosine theta or block designs. All field harmonics are about an order ofmagnitude better than specified at the design field and well below the specification in the entire range of operation. Initial results of mechanical design and analysis are also encouraging. They indicate that the proposed structure is able to support the pole coil blocks against the vertical Lorentz forces and that the maximum stresses in all coils remain generally below 150MPa. Given several inherent advantages of the common coil design, the development presented here should make this approach a leading candidate for very high field magnets in future colliders. C1 [Gupta, Ramesh; Anerella, Michael; Cozzolino, John; Sampson, William; Schmalzle, Jesse; Wanderer, Peter] Brookhaven Natl Lab, Upton, NY 11973 USA. [Kolonko, James; Larson, Delbert; Scanlan, Ron; Weggel, Robert J.; Willen, Erich] Particle Beam Lasers Inc, Northridge, CA 91324 USA. [Maineri, Nicholas] Brookhaven Natl Lab, Sci Undergrad Lab, Upton, NY 11973 USA. [Maineri, Nicholas] SUNY Coll Geneseo, Geneseo, NY 14454 USA. RP Gupta, R (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM gupta@bnl.gov; mda@BNL.gov; cozz@bnl.gov; wsampson@bnl.gov; Jesses@bnl.gov; wanderer@bnl.gov; kolonko@pacbell.net; delbert_larson@yahoo.com; rmscanlan@aol.com; bob_weggel@mindspring.com; ehwillen@optonline.net; gonfishing28@gmail.com FU Brookhaven Science Associates, LLC [DE-SC0012704]; U.S. Department of Energy; SBIR/STTR Contract DOE [DE-SC0011348, DE-SC0015896] FX This work was supported by Brookhaven Science Associates, LLC under Contract DE-SC0012704, with the U.S. Department of Energy and SBIR/STTR Contract DOE Grant DE-SC0011348 and Grant DE-SC0015896. NR 14 TC 0 Z9 0 U1 7 U2 7 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4000605 DI 10.1109/TASC.2016.2636138 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EH0NX UT WOS:000391462000001 ER PT J AU Kesgin, I Hasse, Q Ivanyushenkov, Y Welp, U AF Kesgin, Ibrahim Hasse, Quentin Ivanyushenkov, Yury Welp, Ulrich TI Performance of 2G-HTS REBCO Undulator Coils Impregnated Epoxies Mixed With Different Fillers SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Undulator; 2G-HTS magnet; REBCO; epoxy; racetrack coil; vacuum impregnation; nanopowder fillers ID YBCO-COATED CONDUCTOR; DOUBLE PANCAKE COIL; TOUGHENING MECHANISMS; DEGRADATION; INSULATION; POLYMERS AB The use of second-generation high-temperature superconducting-coated conductors enables an enhancement of the performance of undulator magnets. However, preventing the motion of the wire and providing sufficient conduction cooling to the winding stacks have remained challenges. In this study, we have evaluated epoxy impregnation techniques to address these issues. Epoxy resin was prepared with different nanopowders and the effect on the performance of the undulator coil pack was investigated. All epoxy impregnated coils showed smaller n values and some degree of deterioration of the critical current I-c. The I-c degradation was most pronounced for epoxy mixed with high aspect ratio multiwalled carbon nanotubes (MWCNTs). It has been found that the crack formation in the epoxy results in plastic deformation of the copper stabilizer layer, which causes the underlying ceramic REBCO superconducting layer to crack resulting in degradation of the superconducting tape performance. Careful adjustment of epoxy thickness surrounding the superconductor and the powder ratio in the epoxy eliminate the performance degradation. C1 [Kesgin, Ibrahim; Welp, Ulrich] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Hasse, Quentin; Ivanyushenkov, Yury] Argonne Natl Lab, Accelerator Syst Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Kesgin, I (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ikesgin@anl.gov; qhasse@aps.anl.gov; yury@aps.anl.gov; welp@anl.gov FU Laboratory Directed Research and Development from Argonne National Laboratory by Office of Science, of the U.S. Department of Energy [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Basic Energy Sciences, as a part of the Center for Emergent Superconductivity Energy Frontier Research Center; Office of Science, U.S. Department of Energy [DE-AC02-06CH11357] FX The work of I. Kesgin was supported by the Laboratory Directed Research and Development funding from Argonne National Laboratory, provided by the Director, Office of Science, of the U.S. Department of Energy, under Contract DE-AC02-06CH11357, the work of U. Welp was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, as a part of the Center for Emergent Superconductivity Energy Frontier Research Center, and the work of Q. Hasse and Y. Ivanyushenkov was supported by the Office of Science, U.S. Department of Energy, under Contract DE-AC02-06CH11357. NR 20 TC 0 Z9 0 U1 77 U2 77 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4100105 DI 10.1109/TASC.2016.2638431 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EH2ID UT WOS:000391590200001 ER PT J AU Ravaioli, E Auchmann, B Chlachidze, G Maciejewski, M Sabbi, G Stoynev, SE Verweij, A AF Ravaioli, E. Auchmann, B. Chlachidze, G. Maciejewski, M. Sabbi, G. Stoynev, S. E. Verweij, A. TI Modeling of Interfilament Coupling Currents and Their Effect on Magnet Quench Protection SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Accelerator magnet; ac loss; modeling; quench protection; superconducting coil ID SUPERCONDUCTING WIRE; LOSSES; FIELD; BEHAVIOR; BACK AB Variations in the transport current of a superconducting magnet cause several types of transitory losses. Due to its relatively short time constant, usually of the order of a few tens of milliseconds, interfilament coupling loss can have a significant effect on the coil protection against overheating after a quench. This loss is deposited in the strands and can facilitate a more homogeneous transition to the normal state of the coil turns. Furthermore, the presence of local interfilament coupling currents reduces the magnet's differential inductance, which in turn provokes a faster discharge of the transport current. The lumped-element dynamic electrothermal model of a superconducting magnet has been developed to reproduce these effects. Simulations are compared to experimental electrical transients and found in good agreement. After its validation, the model can be used for predicting the performance of quench protection systems based on energy extraction, quench heaters, the newly developed coupling-loss-induced quench protection system, or combinations of those. The impact of interfilament coupling loss on each protection system is discussed. C1 [Ravaioli, E.; Sabbi, G.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Auchmann, B.; Maciejewski, M.; Verweij, A.] CERN, CH-1211 Geneva 23, Switzerland. [Chlachidze, G.; Stoynev, S. E.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Maciejewski, M.] Tech Univ Lodz, Inst Automat Control, 18-22 Stefanowskiego St, PL-90924 Lodz, Poland. RP Ravaioli, E (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM ERavaioli@lbl.gov; bernhard.auchmann@cern.ch; guram@fnal.gov; michal.maciejewski@cern.ch; GLSabbi@lbl.gov; stoyan@fnal.gov; arjan.verweij@cern.ch FU U.S. Department of Energy through the U.S. LHC Accelerator Research Program; High Luminosity LHC Project at CERN FX This work was supported in part by the U.S. Department of Energy through the U.S. LHC Accelerator Research Program and in part by the High Luminosity LHC Project at CERN. NR 48 TC 1 Z9 1 U1 9 U2 9 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4000508 DI 10.1109/TASC.2016.2636452 PG 8 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EH2HJ UT WOS:000391588100001 ER PT J AU Stoynev, S Andreev, N Apollinari, G Auchmann, B Barzi, E Bermudez, SI Bossert, R Chlachidze, G DiMarco, J Karppinen, M Nobrega, A Novitski, I Rossi, L Savary, F Smekens, D Strauss, T Turrioni, D Velev, GV Zlobin, AV AF Stoynev, Stoyan Andreev, Nikolai Apollinari, Giorgio Auchmann, Bernhard Barzi, Emanuela Bermudez, Susana Izquierdo Bossert, Rodger Chlachidze, Guram DiMarco, Joseph Karppinen, Mikko Nobrega, Alfred Novitski, Igor Rossi, Lucio Savary, Frederic Smekens, David Strauss, Thomas Turrioni, Daniele Velev, Gueorgui V. Zlobin, Alexander V. TI Quench Performance and Field Quality of FNAL Twin-Aperture 11 T Nb3Sn Dipole Model for LHC Upgrades SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Accelerator magnets; large hadron collider; superconducting coils; magnet design; magnetic measurements; quench performance AB A 2-m-long single-aperture dipole demonstrator and two 1-m-long single-aperture models based on Nb3Sn superconductor have been built and tested at FNAL. The two 1-m-long collared coils were then assembled in a twin-aperture Nb3Sn dipole demonstrator compatible with the LHC main dipole and tested in two thermal cycles. This paper summarizes the quench performance of the FNAL twin-aperture Nb3Sn 11 T dipole in the temperature range of 1.9-4.5 K. The results of magnetic measurements for one of the two apertures are also presented. Test results are compared to the performance of coils in a single-aperture configuration. A summary of quench propagation studies in both apertures is given. C1 [Stoynev, Stoyan; Andreev, Nikolai; Apollinari, Giorgio; Barzi, Emanuela; Bossert, Rodger; Chlachidze, Guram; DiMarco, Joseph; Nobrega, Alfred; Novitski, Igor; Strauss, Thomas; Turrioni, Daniele; Velev, Gueorgui V.; Zlobin, Alexander V.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Auchmann, Bernhard; Bermudez, Susana Izquierdo; Karppinen, Mikko; Rossi, Lucio; Savary, Frederic; Smekens, David] CERN, European Org Nucl Res, CH-1211 Geneva 23, Switzerland. RP Stoynev, S (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM stoyan@fnal.gov; andreev@fnal.gov; apollina@fnal.gov; bernhard.auchmann@cern.ch; barzi@fnal.gov; susana.izquierdo.bermudez@cern.ch; bossert@fnal.gov; guram@fnal.gov; dimarco@fnal.gov; Mikko.Karppinen@cern.ch; nobrega@fnal.gov; novitski@fnal.gov; Lucio.Rossi@cern.ch; Frederic.Savary@cern.ch; david.smekens@cern.ch; strauss@fnal.gov; turrioni@fnal.gov; velev@fnal.gov; zlobin@fnal.gov FU Fermi Research Alliance, LLC [DE-AC02-07CH11359]; U.S. Department of Energy; European Commission [284404] FX This work is supported by the Fermi Research Alliance, LLC, under contract no. DE-AC02-07CH11359 with the U.S. Department of Energy and European Commission under FP7 project HiLumi LHC, GA no. 284404. NR 14 TC 0 Z9 0 U1 8 U2 8 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4000705 DI 10.1109/TASC.2016.2634524 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EH2HS UT WOS:000391589000001 ER PT J AU Brouwer, L Caspi, S Hafalia, R Hodgkinson, A Prestemon, S Robin, D Wan, W AF Brouwer, L. Caspi, S. Hafalia, R. Hodgkinson, A. Prestemon, S. Robin, D. Wan, W. TI Design of an Achromatic Superconducting Magnet for a Proton Therapy Gantry SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Accelerator magnets; superconducting gantry magnets; proton therapy; ion beam therapy; canted-cosine-theta ID CANCER-THERAPY; DIPOLE AB Recent studies have shown that strong, alternating focusing magnets can be used to greatly increase the momentum acceptance of hadron therapy gantries. With the high gradients achievable with superconducting magnets a level of momentum acceptance can be reached which may have significant implications to medical gantries and to the introduction of superconducting technology in this area. The design of such a superconducting magnet system for a proton therapy gantry will be presented. The Canted-Cosine-Theta concept is extended to a curved magnet system generating the desired bending and alternating focusing fields for the achromatic optics. Magnetic, structural, and thermal analysis of this design is presented along with preliminary efforts towards fabrication and assembly of the curved magnet. C1 [Brouwer, L.; Caspi, S.; Hafalia, R.; Hodgkinson, A.; Prestemon, S.; Robin, D.; Wan, W.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Brouwer, L (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM lnbrouwer@lbl.gov; s_caspi@lbl.gov; RRHafalia@lbl.gov; ahodgkinson@lbl.gov; SOPrestemon@lbl.gov; DSRobin@lbl.gov; WWan@lbl.gov FU U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Director, Office of Science, High Energy Physics, and U.S. Department of Energy under contract DE-AC02-05CH11231. NR 26 TC 0 Z9 0 U1 22 U2 22 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4400106 DI 10.1109/TASC.2016.2628305 PG 6 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EG7ZV UT WOS:000391276100001 ER PT J AU Hummatov, R Le, LN Hall, JA Friedrich, S Cantor, RA Boyd, STP AF Hummatov, Ruslan Le, Linh N. Hall, John A. Friedrich, Stephan Cantor, Robin A. Boyd, S. T. P. TI Tantalum Passive Persistence Shunts for On-Chip Current Trapping in Metallic Magnetic Calorimetry SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Metallic magnetic calorimeter; persistent current switch; tantalum thin film ID ARRAYS; SWITCH; SUSCEPTOMETER; FILMS AB Ultrahigh resolution photon detectors based on metallic magnetic calorimeters (MMCs) employ a weakly magnetized paramagnetic sensor to measure the energy of the absorbed particles. MMCs can require large on- chip magnetizing currents of order similar to 100 mA to achieve optimal performance. To minimize noise injected from room- temperature current supplies, it is useful to trap these currents in on- chip persistent superconducting loops. These loops have so far used electrically heated persistent current switches. However, wire count can be reduced and design flexibility increased by using a passive superconducting persistent current switch with a T-c intermediate between T-c of the Nb loop and the operating temperature of the MMC. In addition, it is desirable for the T-c of the switch to be above the regeneration temperature on single-shot adiabatic demagnetization refrigerators (ADRs). We present passive persistent current switch measurements obtained with Ta film grown on a 100 angstrom Nb base layer. We have demonstrated trapping of up to 150 mA with no evidence of flux creep over 20 h, and persistence of 100 mA trapped current through several regeneration cycles of our ADR with a regeneration temperature of similar to 2 K. C1 [Hummatov, Ruslan; Le, Linh N.; Boyd, S. T. P.] Univ New Mexico, Dept Phys & Astron, Albuquerque, NM 87131 USA. [Hall, John A.; Cantor, Robin A.] STAR Cryoelect, Santa Fe, NM 87508 USA. [Friedrich, Stephan] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Hummatov, R (reprint author), Univ New Mexico, Dept Phys & Astron, Albuquerque, NM 87131 USA. EM hummatov@unm.edu; linhle@unm.edu; ahall@starcryo.com; friedrich1@llnl.gov; rcantor@starcryo.com; stpboyd@unm.edu FU U.S. Department of Energy [LL16 MagMicro PD1La]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was supported in part by the U.S. Department of Energy under Grant LL16 MagMicro PD1La. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 16 TC 0 Z9 0 U1 22 U2 22 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 2200205 DI 10.1109/TASC.2016.2626918 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EG7ZR UT WOS:000391275700001 ER PT J AU Wang, XR Ambrosio, G Chlachidze, G DiMarco, J Ghosh, AK Holik, EF Prestemon, SO Sabbi, G Stoynev, SE AF Wang, Xiaorong Ambrosio, Giorgio Chlachidze, Guram DiMarco, Joseph Ghosh, Arup K. Holik, Eddie Frank Prestemon, Soren O. Sabbi, GianLuca Stoynev, Stoyan Emilov TI Analysis of Field Errors for LARP Nb3Sn HQ03 Quadrupole Magnet SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE LARP; Nb3Sn quadrupole magnets; field quality ID SHIMS AB The U.S. large hadron collider (LHC) Accelerator Research Program, in close collaboration with The European Organization for Nuclear Research (CERN), has developed three generations of high-gradient quadrupole (HQ) Nb3Sn model magnets, to support the development of the 150 mm aperture Nb3Sn quadrupole magnets for the high-luminosity LHC. The latest generation, HQ03, featured coils with better uniformity of coil dimensions and properties than the earlier generations. The HQ03 magnet was tested at fermi national accelerator laboratory (FNAL), including the field quality study. The profiles of low-order harmonics along the magnet aperture observed at 15 kA, 1.9 K can be traced back to the assembled coil pack before themagnet assembly. Based on the measured harmonics in the magnet center region, the coil block positioning tolerance was analyzed and compared with earlier HQ01 and HQ02 magnets to correlate with coil and magnet fabrication. To study the capability of correcting the low-order nonallowed field errors, magnetic shims were installed in HQ03. The expected shim contribution agreed well with the calculation. For the persistent-current effect, the measured alpha(4) can be related to 4% higher in the strand magnetization of one coil with respect to the other three coils. Finally, we compare the field errors due to the interstrand coupling currents between HQ03 and HQ02. C1 [Wang, Xiaorong; Prestemon, Soren O.; Sabbi, GianLuca] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Ambrosio, Giorgio; Chlachidze, Guram; DiMarco, Joseph; Holik, Eddie Frank; Stoynev, Stoyan Emilov] Fermilab Natl Accelerator Lab, Batavia, IL 80510 USA. [Ghosh, Arup K.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Wang, XR (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM xrwang@lbl.gov; giorgioa@fnal.gov; guram@fnal.gov; dimarco@fnal.gov; aghosh@bnl.gov; eholik@fnal.gov; SOPrestemon@lbl.gov; GLSabbi@lbl.gov; stoyan@fnal.gov OI Wang, Xiaorong/0000-0001-7065-8615 FU Office of High Energy Physics, DOE [DE-FG02-95ER40900] FX The authors would like to thank the engineering and technical staff at BNL, FNAL, and LBNL for their dedication and contribution to the design, fabrication, and test of the LARP HQ03 model magnet. The strand magnetization used for the analysis was measured by M. Sumption and X. Xu at Ohio State University supported by the Office of High Energy Physics, DOE DE-FG02-95ER40900. NR 33 TC 4 Z9 4 U1 10 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4000805 DI 10.1109/TASC.2016.2633995 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EG9KN UT WOS:000391377700001 ER PT J AU Ciovati, G Cheng, GF Drury, M Fischer, J Geng, RL AF Ciovati, Gianluigi Cheng, Guangfeng Drury, Michael Fischer, John Geng, Rongli TI Impact of Remanent Magnetic Field on the Heat Load of Original CEBAF Cryomodule SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Cryomodules; magnetic remanence; niobium; superconducting resonators AB The heat load of the original cryomodules for the continuous electron beam accelerator facility is similar to 50% higher than the target value of 100 W at 2.07 K for refurbished cavities operating at an accelerating gradient of 12.5 MV/m. This issue is due to the quality factor of the cavities being similar to 50% lower in the cryomodule than when tested in a vertical cryostat, even at low RF field. Previous studies were not conclusive about the origin of the additional losses. We present the results of a systematic study of the additional losses in a five-cell cavity from a decommissioned cryomodule after attaching components, which are part of the cryomodule, such as the cold tuner, theHe tank, and the cold magnetic shield, prior to cryogenic testing in a vertical cryostat. Flux-gate magnetometers and temperature sensors are used as diagnostic elements. Different cool-down procedures and tests in different residual magnetic fields were investigated during the study. Three flux-gate magnetometers attached to one of the cavities installed in the refurbished cryomodule C50-12 confirmed the hypothesis of high residual magnetic field as a major cause for the increased RF losses. C1 [Ciovati, Gianluigi; Cheng, Guangfeng; Drury, Michael; Fischer, John; Geng, Rongli] Jefferson Lab, Newport News, VA 23606 USA. RP Ciovati, G (reprint author), Jefferson Lab, Newport News, VA 23606 USA. EM gciovati@jlab.org; cheng@jlab.org; drury@jlab.org; Fischer@jlab.org; geng@jlab.org FU Jefferson Science Associates, LLC; U.S. Department of Energy [DE-AC05-06OR23177] FX This work was supported by Jefferson Science Associates, LLC, by means of Contract DE-AC05-06OR23177 from the U.S. Department of Energy. NR 23 TC 0 Z9 0 U1 24 U2 24 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 3500106 DI 10.1109/TASC.2016.2631938 PG 6 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EF6TJ UT WOS:000390463400001 ER PT J AU Zhai, YH Kessel, C Barth, C Senatore, C AF Zhai, Yuhu Kessel, Chuck Barth, Christian Senatore, Carmine TI High-Performance Superconductors for Fusion Nuclear Science Facility SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Next-step fusion reactors; superconducting fusion magnet design; cable-in-conduit conductors; material radiation limits ID DEMO AB High-performance superconducting magnets play an important role in the design of the next step large-scale, high-field fusion reactors such as the fusion nuclear science facility (FNSF) and the spherical tokamak (ST) pilot plant beyond ITER. Princeton Plasma Physics Laboratory is currently leading the design studies of the FNSF and the ST pilot plant study. ITER, which is under construction in the south of France, utilizes the state-of-the-art low temperature superconducting magnet technology based on the cable-in-conduit conductor design, where over a thousand multifilament Nb3Sn superconducting strands are twisted together to form a high-current-carrying cable inserted into a steel jacket for coil windings. We present design options of the high-performance superconductors in the winding pack for the FNSF toroidal field magnet system based on the toroidal field radial build from the system code. For the low temperature superconductor options, the advanced J(c) Nb3Sn RRP strands (J(c) > 1000 A/mm(2) at 16 T, 4 K) from Oxford Superconducting Technology are under consideration. For the high-temperature superconductor options, the rectangular-shaped high-current HTS cable made of stacked YBCO tapes will be considered to validate feasibility of TF coil winding pack design for the ST-FNSF magnets. C1 [Zhai, Yuhu; Kessel, Chuck] Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. [Barth, Christian; Senatore, Carmine] Univ Geneva, Dept Condensed Matter Phys, CH-1205 Geneva, Switzerland. RP Zhai, YH (reprint author), Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. EM yzhai@pppl.gov; ckessel@pppl.gov; christian.barth@unige.ch; carmine.senatore@unige.ch FU U.S. Department of Energy [DE-AC02-09CH11466] FX This work was supported in part by the U.S. Department of Energy under Grant DE-AC02-09CH11466. NR 22 TC 0 Z9 0 U1 94 U2 94 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JUN PY 2017 VL 27 IS 4 AR 4200505 DI 10.1109/TASC.2016.2627010 PG 5 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EF6SI UT WOS:000390460700001 ER PT J AU McGuire, MA Rios, O Conner, BS Carter, WG Huang, ML Sun, KW Palasyuk, O Jensen, B Zhou, L Dennis, K Nlebedim, IC Kramer, MJ AF McGuire, Michael A. Rios, Orlando Conner, Ben S. Carter, William G. Huang, Mianliang Sun, Kewei Palasyuk, Olena Jensen, Brandt Zhou, Lin Dennis, Kevin Nlebedim, Ikenna C. Kramer, Matthew J. TI Magnetic field control of microstructural development in melt-spun Pr2Co14B SO JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS LA English DT Article ID ND-FE-B; ALLOYS; R2CO17; PHASE; PR AB In the processing of commercial rare earth permanent magnets, use of external magnetic fields is limited mainly to the alignment of anisotropic particles and the polarization of the finished magnets. Here we explore the effects of high magnetic fields on earlier stages of magnet synthesis, including the crystallization and chemical phase transformations that produce the 2:14:1 phase in the Pr-Co-B system. Pr2Co14B alloys produced by melt-spinning were annealed in the presence of strong applied magnetic fields (H=90 kOe). The resulting materials were characterized by x-ray diffraction, electron microscopy, and magnetization measurements. We find that magnetic fields suppress the nucleation and growth of crystalline phases, resulting in significantly smaller particle sizes. In addition, magnetic fields applied during processing strongly affects chemical phase selection, suppressing the formation of Pr2Co14B and a-Co in favor of Pr2Co17. The results demonstrate that increased control over key microstructural properties is achievable by including a strong magnetic field as a processing parameter for rare-earth magnet materials. C1 [McGuire, Michael A.; Rios, Orlando; Conner, Ben S.; Carter, William G.] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. [Huang, Mianliang; Sun, Kewei; Palasyuk, Olena; Jensen, Brandt; Zhou, Lin; Dennis, Kevin; Nlebedim, Ikenna C.; Kramer, Matthew J.] Ames Lab, Ames, IA USA. RP McGuire, MA (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. EM McGuireMA@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 FX This work is supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. NR 27 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-8853 EI 1873-4766 J9 J MAGN MAGN MATER JI J. Magn. Magn. Mater. PD MAY 15 PY 2017 VL 430 BP 85 EP 88 DI 10.1016/j.jmmm.2016.12.101 PG 4 WC Materials Science, Multidisciplinary; Physics, Condensed Matter SC Materials Science; Physics GA EP2GP UT WOS:000397201600013 ER PT J AU Wang, H Yin, FX Chen, BH He, XB Lv, PL Ye, CY Liu, DJ AF Wang, Hao Yin, Feng-Xiang Chen, Biao-Hua He, Xiao-Bo Lv, Peng-Liang Ye, Cai-Yun Liu, Di-Jia TI ZIF-67 incorporated with carbon derived from pomelo peels: A highly efficient bifunctional catalyst for oxygen reduction/evolution reactions SO APPLIED CATALYSIS B-ENVIRONMENTAL LA English DT Article DE Metal-organic frameworks; Sustainable carbon; Synergistic effect; Bifunctional catalysis ID METAL-ORGANIC FRAMEWORKS; HIGH-PERFORMANCE SUPERCAPACITORS; ZEOLITIC IMIDAZOLATE FRAMEWORKS; MEMBRANE FUEL-CELLS; REDUCTION REACTION; ELECTROCATALYTIC ACTIVITY; EVOLUTION REACTIONS; ACTIVATED CARBONS; FACILE SYNTHESIS; GRAPHENE AB Developing carbon catalyst materials using natural, abundant and renewable resources as precursors plays an increasingly important role in clean energy generation and environmental protection. In this work, N-doped pomelo-peel-derived carbon (NPC) materials were prepared using a widely available food waste-pomelo peels and melamine. The synthetic NPC exhibits well-defined porosities and a highly doped-N content (e.g. 6.38 at% for NPC-2), therefore affords excellent oxygen reduction reaction (ORR) catalytic activities in alkaline electrolytes. NPC was further integrated with ZIF-67 to form ZIF-67@NPC hybrids through solvothermal reactions. The hybrid catalysts show substantially enhanced ORR catalytic activities comparable to that of commercial 20 wa Pt/C. Furthermore, the catalysts also exhibit excellent oxygen evolution reaction (OER) catalytic activities. Among all prepared ZIF-67@NPC hybrids, the optimal composition with ZIF-67 to NPC ratio of 2:1 exhibits the best ORR and OER bifunctional catalytic performance and the smallest Delta E (E-OER@10 mA cm(-2)-E-ORR@-1 mA cm(-2)) value of 0.79 V. The catalyst also demonstrated desirable 4-electron transfer pathways and superior catalytic stabilities. The Co-N-4 in ZIF-67, electrochemical active surface area, and the strong interactions between ZIF-67 and NPC are attributed as the main contributors to the bifunctional catalytic activities. These factors act synergistically, resulting in substantially enhanced bifunctional catalytic activities and stabilities; consequently, this hybrid catalyst is among the best of the reported bifunctional electrocatalysts and is promising for use in metal-air batteries and fuel cells. (C) 2016 Elsevier B.V. All rights reserved. C1 [Wang, Hao; Yin, Feng-Xiang; Lv, Peng-Liang; Ye, Cai-Yun] Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China. [Wang, Hao; Yin, Feng-Xiang; Chen, Biao-Hua] Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China. [Yin, Feng-Xiang; He, Xiao-Bo] Beijing Univ Chem Technol, Changzhou Inst Adv Mat, Changzhou 213164, Jiangsu, Peoples R China. [Liu, Di-Jia] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Yin, FX (reprint author), Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China.; Liu, DJ (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM yinfx@mail.buct.edu.cn; djliu@anl.gov FU Natural Science Foundation of China [21276018]; Fundamental Research Funds for the Central Universities [buctrc201526]; Changzhou Sci Tech Program [CI20159006]; Advanced Catalysis and Green Manufacturing Collaborative Innovation Centre of Changzhou University FX We gratefully acknowledge the Natural Science Foundation of China (Project No. 21276018), the Fundamental Research Funds for the Central Universities (Project No. buctrc201526), the Changzhou Sci & Tech Program (Project No. CI20159006), and the Advanced Catalysis and Green Manufacturing Collaborative Innovation Centre of Changzhou University. NR 71 TC 0 Z9 0 U1 155 U2 155 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 MAY 15 PY 2017 VL 205 BP 55 EP 67 DI 10.1016/j.apcatb.2016.12.016 PG 13 WC Chemistry, Physical; Engineering, Environmental; Engineering, Chemical SC Chemistry; Engineering GA EK4XK UT WOS:000393931000007 ER PT J AU Shan, JJ Janvelyan, N Li, H Liu, JL Egle, TM Ye, JC Biener, MM Biener, J Friend, CM Flytzani-Stephanopoulos, M AF Shan, Junjun Janvelyan, Nare Li, Hang Liu, Jilei Egle, Tobias M. Ye, Jianchao Biener, Monika M. Biener, Juergen Friend, Cynthia M. Flytzani-Stephanopoulos, Maria TI Selective non-oxidative dehydrogenation of ethanol to acetaldehyde and hydrogen on highly dilute NiCu alloys SO APPLIED CATALYSIS B-ENVIRONMENTAL LA English DT Article DE Single atom alloys; Nickel; Copper; Ethanol dehydrogenation; Acetaldehyde; Hydrogen ID NANOPOROUS GOLD CATALYSTS; AU-PD CATALYSTS; COPPER-CATALYSTS; CU CATALYSTS; METAL-CATALYSTS; LOW-TEMPERATURE; NANOPARTICLES; SURFACE; NICKEL; ALCOHOLS AB The non-oxidative dehydrogenation of ethanol to acetaldehyde has long been considered as an important method to produce acetaldehyde and clean hydrogen gas. Although monometallic Cu nanoparticles have high activity in the non-oxidative dehydrogenation of ethanol, they quickly deactivate due to sintering of Cu. Herein, we show that adding a small amount of Ni (Ni-0.01 Cu - Ni-0.00 Cu) into Cu to form highly dilute NiCu alloys dramatically increases the catalytic activity and increases their long-term stability. The kinetic studies show that the apparent activation energy decreases from similar to 70 kJ/mol over Cu to similar to 45 kJ/mol over the dilute NiCu alloys. The improved performance is observed both for nanoparticles and nanoporous NiCu alloys. The improvement in the long-term stability of the catalysts is attributed to the stabilization of Cu against sintering. Our characterization data show that Ni is atomically dispersed in Cu. The comparison of the catalytic performance of highly dilute alloy nanoparticles with banoporous materials is useful to guide the design of novel mesoporous catalyst architectures for selective dehydrogenation reactions. (C) 2017 Elsevier B.V. All rights reserved. C1 [Shan, Junjun; Li, Hang; Liu, Jilei; Flytzani-Stephanopoulos, Maria] Tufts Univ, Dept Chem & Biol Engn, Medford, MA 02155 USA. [Janvelyan, Nare; Friend, Cynthia M.] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Egle, Tobias M.; Ye, Jianchao; Biener, Monika M.; Biener, Juergen] Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, Livermore, CA 94550 USA. RP Flytzani-Stephanopoulos, M (reprint author), Tufts Univ, Dept Chem & Biol Engn, Medford, MA 02155 USA. EM maria.flytzani-stephanopoulos@tufts.edu FU U.S. Department of Energy, Office of Science, Basic Energy Sciences [DESC0012573]; U.S. Department of Energy by LLNL [DE-AC52-07NA27344]; National Science Foundation under NSF Award [1541959] FX This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award #DESC0012573. Work at LLNL was performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344. TEM and SEM imaging was performed at Harvard University's Center for Nanoscale Systems (CNS), a member of the National Nanotechnology Infrastructure Network (NNIN), which is supported by the National Science Foundation under NSF Award No. 1541959. NR 63 TC 0 Z9 0 U1 32 U2 32 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 MAY 15 PY 2017 VL 205 BP 541 EP 550 DI 10.1016/j.apcatb.2016.12.045 PG 10 WC Chemistry, Physical; Engineering, Environmental; Engineering, Chemical SC Chemistry; Engineering GA EK4XK UT WOS:000393931000056 ER PT J AU Fatheddin, P Gustafsson, J AF Fatheddin, Parisa Gustafsson, Jonathan TI Generation of a sequence of correlated phase screens SO OPTICS COMMUNICATIONS LA English DT Article DE Laser propagation; Random media; Phase screens ID FRACTIONAL BROWNIAN-MOTION; OPTICAL-WAVE PROPAGATION; ATMOSPHERIC-TURBULENCE; SIMULATION AB A novel technique is given and implemented to generate correlated phase screens that are used in the study of laser propagation through turbulent atmosphere. The method can generate random fields with nonzero expected values and is applied to simulate equally and arbitrary spaced phase screens. In both cases, it proves to be very computationally efficient. C1 [Fatheddin, Parisa] Ctr Directed Energy, Dept Engn Phys, Dayton, OH 45433 USA. [Fatheddin, Parisa] Oak Ridge Inst Sci & Educ, 1299 Bethel Valley Rd, Oak Ridge, TN 37380 USA. [Gustafsson, Jonathan] US Air Force, Inst Technol, Dept Math & Stat, Wright Patterson AFB, OH 45433 USA. [Gustafsson, Jonathan] CNR, 500 Fifth St NW, Washington, DC 20001 USA. RP Fatheddin, P (reprint author), Ctr Directed Energy, Dept Engn Phys, Dayton, OH 45433 USA. FU Office of Naval Research's (ONR) Atmospheric Propagation Sciences for High Energy Lasers (APSHELS) FX Supported partially by Office of Naval Research's (ONR) Atmospheric Propagation Sciences for High Energy Lasers (APSHELS). NR 22 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0030-4018 EI 1873-0310 J9 OPT COMMUN JI Opt. Commun. PD MAY 15 PY 2017 VL 391 BP 100 EP 105 DI 10.1016/j.optcom.2017.01.015 PG 6 WC Optics SC Optics GA EK6YW UT WOS:000394073200016 ER PT J AU Lopez, AM Williams, M Paiva, M Demydov, D Do, TD Fairey, JL Lin, YJ Hestekin, JA AF Lopez, Alexander M. Williams, Meaghan Paiva, Maira Demydov, Dmytro Thien Duc Do Fairey, Julian L. Lin, YuPo J. Hestekin, Jamie A. TI Potential of electrodialytic techniques in brackish desalination and recovery of industrial process water for reuse SO DESALINATION LA English DT Article DE Desalination; Electrodialysis; Electrodeionization; Ion exchange membranes ID REVERSE-OSMOSIS MEMBRANES; SEAWATER DESALINATION; ION-EXCHANGE; SOLAR DESALINATION; BIPOLAR MEMBRANES; POWER-GENERATION; ORGANIC-ACIDS; ELECTRODEIONIZATION; PLANTS; COST AB Large demands for water in industry and consumer markets have led to the development of sea water desalination plants worldwide. Electrodialysis allows the removal of ions at a much lower specific energy consumption than pressure-driven systems and holds the potential to move the desalination industry to greater water yields, lowering the degree of water wasted and energy required for separations. This study investigates the use of traditional electrodialysis as well as electrodeionization for the removal of contaminant ions from brackish water as well as samples from industrial sources. Results indicated that conventional electrodeionization can successfully remove ion contaminants from brackish water at specific energy consumptions of approximately 0.9-1.5 kWh/m(3) water recovered with high water productivity at 40-90 L/m(2) h. Ion-exchange resin wafer electrodeionization showed greater promise with specific energy consumption levels between 0.6-1.1 kWh/M-3 water recovered and productivity levels between 10-40 L/m(2) h. From these results, electrodialysis and electrodeionization have demonstrated viability as alternatives to pressure-driven membrane systems for brackish water desalination. (C) 2016 Published by Elsevier B.V. C1 [Lopez, Alexander M.; Williams, Meaghan; Paiva, Maira; Demydov, Dmytro; Hestekin, Jamie A.] Univ Arkansas, Ralph E Martin Dept Chem Engn, Fayetteville, AR 72701 USA. [Thien Duc Do; Fairey, Julian L.] Univ Arkansas, Dept Civil Engn, Fayetteville, AR 72701 USA. [Lin, YuPo J.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Hestekin, JA (reprint author), Univ Arkansas, Ralph E Martin Dept Chem Engn, Fayetteville, AR 72701 USA.; Hestekin, JA (reprint author), Univ Arkansas, Bell Engn Ctr 3202, Fayetteville, AR 72701 USA. EM jhesteki@uark.edu FU Department of Civil Engineering at the University of Arkansas; Ralph E. Martin Department of Chemical Engineering at the University of Arkansas; Argonne National Laboratory FX The authors would like to acknowledge the Department of Civil Engineering at the University of Arkansas, the Ralph E. Martin Department of Chemical Engineering at the University of Arkansas, and Argonne National Laboratory for their support in this research. NR 54 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0011-9164 EI 1873-4464 J9 DESALINATION JI Desalination PD MAY 1 PY 2017 VL 409 BP 108 EP 114 DI 10.1016/j.desa12017.01.010 PG 7 WC Engineering, Chemical; Water Resources SC Engineering; Water Resources GA EM3PV UT WOS:000395228000009 ER PT J AU Metcalfe, DB Ricciuto, D Palmroth, S Campbell, C Hurry, V Mao, JF Keel, SG Linder, S Shi, XY Nsholm, T Ohlsson, KEA Blackburn, M Thornton, PE Oren, R AF Metcalfe, Daniel B. Ricciuto, Daniel Palmroth, Sari Campbell, Catherine Hurry, Vaughan Mao, Jiafu Keel, Sonja G. Linder, Sune Shi, Xiaoying Nsholm, Torgny Ohlsson, Klas E. A. Blackburn, M. Thornton, Peter E. Oren, Ram TI Informing climate models with rapid chamber measurements of forest carbon uptake SO GLOBAL CHANGE BIOLOGY LA English DT Article DE boreal forest; earth system model; model-data integration; nutrient limitation; photosynthetic downregulation; Pinus sylvestris ID AIR CO2 ENRICHMENT; BOREAL PINE FOREST; FACE EXPERIMENTS; ATMOSPHERIC CO2; ECOSYSTEM RESPONSES; ELEVATED CO2; NET PRIMARY; CONDUCTANCE; SEASON; CYCLE AB Models predicting ecosystem carbon dioxide (CO2) exchange under future climate change rely on relatively few realworld tests of their assumptions and outputs. Here, we demonstrate a rapid and cost-effective method to estimate CO2 exchange from intact vegetation patches under varying atmospheric CO2 concentrations. We find that net ecosystem CO2 uptake (NEE) in a boreal forest rose linearly by 4.7 +/- 0.2% of the current ambient rate for every 10 ppm CO2 increase, with no detectable influence of foliar biomass, season, or nitrogen (N) fertilization. The lack of any clear short-term NEE response to fertilization in such an N-limited system is inconsistent with the instantaneous downregulation of photosynthesis formalized in many global models. Incorporating an alternative mechanism with considerable empirical support -diversion of excess carbon to storage compounds -into an existing earth system model brings the model output into closer agreement with our field measurements. A global simulation incorporating this modified model reduces a long-standing mismatch between the modeled and observed seasonal amplitude of atmospheric CO2. Wider application of this chamber approach would provide critical data needed to further improve modeled projections of biosphere-atmosphere CO2 exchange in a changing climate. C1 [Metcalfe, Daniel B.] Lund Univ, Dept Phys Geog & Ecosyst Sci, SE-22362 Lund, Sweden. [Ricciuto, Daniel; Mao, Jiafu; Shi, Xiaoying; Thornton, Peter E.] Oak Ridge Natl Lab, Climate Change Sci Inst, Div Environm Sci, Oak Ridge, TN 37831 USA. [Palmroth, Sari; Oren, Ram] Duke Univ, Nicholas Sch Environm, Durham, NC 27708 USA. [Campbell, Catherine; Hurry, Vaughan; Nsholm, Torgny] Swedish Univ Agr Sci, Umea Plant Sci Ctr, Dept Forest Genet & Plant Physiol, SE-90183 Umea, Sweden. [Keel, Sonja G.] Agroscope, Inst Sustainabil Sci, CH-8046 Zurich, Switzerland. [Linder, Sune] Swedish Univ Agr Sci, Southern Swedish Forest Res Ctr, SE-23053 Alnarp, Sweden. [Nsholm, Torgny; Ohlsson, Klas E. A.; Blackburn, M.] Swedish Univ Agr Sci, Dept Forest Ecol & Management, SE-90183 Umea, Sweden. RP Metcalfe, DB (reprint author), Lund Univ, Dept Phys Geog & Ecosyst Sci, SE-22362 Lund, Sweden. EM dbmetcalfe@gmail.com FU Kempe Foundations; Swedish Science Council (VR); Swedish Research Council for Environment, Agricultural Sciences and Spatial Planning (Formas); Swedish University of Agricultural Sciences; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research; U.S. Department of Energy [DE-AC05-00OR22725] FX The work was supported by the Kempe Foundations, the Swedish Science Council (VR), the Swedish Research Council for Environment, Agricultural Sciences and Spatial Planning (Formas), and the Swedish University of Agricultural Sciences. The manuscript benefitted from the unwavering support and profound insights of P. Hogberg and M. Hogberg. We thank Henrik Holmgren for access to his land, and Jan Parsby, Thomas Hornlund, and Stephan Schaffner for technical assistance. We are also grateful to colleagues from York (Phil lIneson, Jens Arne Subke and Harry Vallack) for field help. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, and conducted as part of the Accelerated Climate Modeling for Energy (ACME) project and the Oak Ridge National Laboratory Terrestrial Ecosystem Science Focus Area project. This 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 No. DE-AC05-00OR22725. NR 39 TC 0 Z9 0 U1 5 U2 5 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 MAY PY 2017 VL 23 IS 5 BP 2130 EP 2139 DI 10.1111/gcb.13451 PG 10 WC Biodiversity Conservation; Ecology; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA EQ1AB UT WOS:000397800600030 PM 27490439 ER PT J AU Arcones, A Bardayan, DW Beers, TC Bernstein, LA Blackmon, JC Messer, B Brown, BA Brown, EF Brune, CR Champagne, AE Chieffi, A Couture, AJ Danielewicz, P Diehl, R El-Eid, M Escher, JE Fields, BD Frohlich, C Herwig, F Hix, WR Iliadis, C Lynch, WG McLaughlin, GC Meyer, BS Mezzacappa, A Nunes, F O'Shea, BW Prakash, M Pritychenko, B Reddy, S Rehm, E Rogachev, G Rutledge, RE Schatz, H Smith, MS Stairs, IH Steiner, AW Strohmayer, TE Timmes, FX Townsley, DM Wiescher, M Zegers, RGT Zingale, M AF Arcones, Almudena Bardayan, Dan W. Beers, Timothy C. Bernstein, Lee A. Blackmon, Jeffrey C. Messer, Bronson Brown, B. Alex Brown, Edward F. Brune, Carl R. Champagne, Art E. Chieffi, Alessandro Couture, Aaron J. Danielewicz, Pawel Diehl, Roland El-Eid, Mounib Escher, Jutta E. Fields, Brian D. Frohlich, Carla Herwig, Falk Hix, William Raphael Iliadis, Christian Lynch, William G. McLaughlin, Gail C. Meyer, Bradley S. Mezzacappa, Anthony Nunes, Filomena O'Shea, Brian W. Prakash, Madappa Pritychenko, Boris Reddy, Sanjay Rehm, Ernst Rogachev, Grigory Rutledge, Robert E. Schatz, Hendrik Smith, Michael S. Stairs, Ingrid H. Steiner, Andrew W. Strohmayer, Tod E. Timmes, F. X. Townsley, Dean M. Wiescher, Michael Zegers, Remco G. T. Zingale, Michael TI White paper on nuclear astrophysics and low energy nuclear physics Part 1: Nuclear astrophysics SO PROGRESS IN PARTICLE AND NUCLEAR PHYSICS LA English DT Article DE Nuclear astrophysics; White paper; Nucleosynthesis AB This white paper informs the nuclear astrophysics community and funding agencies about the scientific directions and priorities of the field and provides input from this community for the 2015 Nuclear Science Long Range Plan. It summarizes the outcome of the nuclear astrophysics town meeting that was held on August 21-23, 2014 in College Station at the campus of Texas A&M University in preparation of the NSAC Nuclear Science Long Range Plan. It also reflects the outcome of an earlier town meeting of the nuclear astrophysics community organized by the Joint Institute for Nuclear Astrophysics (JINA) on October 9-10, 2012 Detroit, Michigan, with the purpose of developing a vision for nuclear astrophysics in light of the recent NRC decadal surveys in nuclear physics (NP2010) and astronomy (ASTRO2010). The white paper is furthermore informed by the town meeting of the Association of Research at University Nuclear Accelerators (ARUNA) that took place at the University of Notre Dame on June 12-13, 2014. In summary we find that nuclear astrophysics is a modern and vibrant field addressing fundamental science questions at the intersection of nuclear physics and astrophysics. These questions relate to the origin of the elements, the nuclear engines that drive life and death of stars, and the properties of dense matter. A broad range of nuclear accelerator facilities, astronomical observatories, theory efforts, and computational capabilities are needed. With the developments outlined in this white paper, answers to long standing key questions are well within reach in the coming decade. (C) 2016 Published by Elsevier B.V. C1 [Arcones, Almudena] Tech Univ Darmstadt, Inst Kernphys, Theory Ctr, Schlossgartenstr 2, D-64289 Darmstadt, Germany. [Arcones, Almudena] GSI Helmholtzzentrum Schwerionenforsch GmbH, Planckstr 1, D-64291 Darmstadt, Germany. [Bardayan, Dan W.; Beers, Timothy C.; Wiescher, Michael] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Bardayan, Dan W.; Beers, Timothy C.; Wiescher, Michael] Univ Notre Dame, JINA Ctr Evolut Elements, Notre Dame, IN 46556 USA. [Bernstein, Lee A.; Escher, Jutta E.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Blackmon, Jeffrey C.] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA. [Messer, Bronson] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. [Messer, Bronson; Hix, William Raphael; Smith, Michael S.; Steiner, Andrew W.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [Brown, B. Alex; Brown, Edward F.; Danielewicz, Pawel; Lynch, William G.; Nunes, Filomena; Schatz, Hendrik; Zegers, Remco G. T.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Brown, B. Alex; Brown, Edward F.; Danielewicz, Pawel; Lynch, William G.; Nunes, Filomena; O'Shea, Brian W.; Schatz, Hendrik; Zegers, Remco G. T.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Brune, Carl R.; Prakash, Madappa] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA. [Champagne, Art E.; Iliadis, Christian] Univ North Carolina Chapel Hill, Chapel Hill, NC 27599 USA. [Champagne, Art E.; Iliadis, Christian] Triangle Univ, Nucl Lab, Durham, NC 27708 USA. [Chieffi, Alessandro] INAF IAPS, Via Fosso Cavaliere, I-00133 Rome, Italy. [Couture, Aaron J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Diehl, Roland] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [Diehl, Roland] Excellence Cluster Universe, D-85748 Garching, Germany. [El-Eid, Mounib] Amer Univ Beirut, Dept Phys, Bliss St 11-0236, Beirut 11072020, Lebanon. [Fields, Brian D.] Univ Illinois, Dept Astron, 1002 W Green St, Urbana, IL 61801 USA. [Frohlich, Carla; McLaughlin, Gail C.] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Herwig, Falk] Univ Victoria, Dept Phys & Astron, Victoria, BC, Canada. [Meyer, Bradley S.] Clemson Univ, Dept Phys & Astron, Clemson, SC 29634 USA. [Hix, William Raphael; Mezzacappa, Anthony] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Mezzacappa, Anthony] Oak Ridge Natl Lab, Joint Inst Computat Sci, Oak Ridge, TN 37831 USA. [O'Shea, Brian W.] Michigan State Univ, Dept Computat Math Sci & Engn, E Lansing, MI 48824 USA. [Pritychenko, Boris] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. [Reddy, Sanjay] Univ Washington, Inst Nucl Theory, Seattle, WA 98195 USA. [Rehm, Ernst] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Rogachev, Grigory] Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77843 USA. [Rogachev, Grigory] Texas A&M Univ, Inst Cyclotron, College Stn, TX 77843 USA. [Rutledge, Robert E.] McGill Univ, Dept Phys, 3600 Rue Univ, Montreal, PQ H3A 2T8, Canada. [Stairs, Ingrid H.] Univ British Columbia, Dept Phys & Astron, Vancouver, BC V6T 1Z1, Canada. [Strohmayer, Tod E.] NASA, Goddard Space Flight Ctr, Xray Astrophys Lab, Astrophys Sci Div, Greenbelt, MD 20771 USA. [Timmes, F. X.] Arizona State Univ, Sch Earth & Space Explorat, Tempe, AZ 85287 USA. [Townsley, Dean M.] Univ Alabama, Dept Phys & Astron, Tuscaloosa, AL 35487 USA. [Zingale, Michael] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA. [Arcones, Almudena; Bardayan, Dan W.; Beers, Timothy C.; Blackmon, Jeffrey C.; Brown, B. Alex; Brown, Edward F.; Brune, Carl R.; Couture, Aaron J.; Diehl, Roland; Fields, Brian D.; Frohlich, Carla; Herwig, Falk; Lynch, William G.; McLaughlin, Gail C.; Nunes, Filomena; O'Shea, Brian W.; Prakash, Madappa; Reddy, Sanjay; Rehm, Ernst; Rutledge, Robert E.; Schatz, Hendrik; Steiner, Andrew W.; Timmes, F. X.; Wiescher, Michael; Zegers, Remco G. T.; Zingale, Michael] Joint Inst Nucl Astrophys, Ctr Evolut Elements, Multiinst, Notre Dame, MI 46556 USA. RP Schatz, H (reprint author), Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA.; Schatz, H (reprint author), Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA.; Schatz, H (reprint author), Joint Inst Nucl Astrophys, Ctr Evolut Elements, Multiinst, Notre Dame, MI 46556 USA. EM schatz@nscl.msu.edu NR 0 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0146-6410 EI 1873-2224 J9 PROG PART NUCL PHYS JI Prog. Part. Nucl. Phys. PD MAY PY 2017 VL 94 BP 1 EP 67 DI 10.1016/j.ppnp.2016.12.003 PG 67 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EP9LA UT WOS:000397693900001 ER PT J AU Carlson, J Carpenter, MP Casten, R Elster, C Fallon, P Gade, A Gross, C Hagen, G Hayes, AC Higinbotham, DW Howell, CR Horowitz, CJ Jones, KL Kondev, FG Lapi, S Macchiavelli, A McCutchen, EA Natowitz, J Nazarewicz, W Papenbrock, T Reddy, S Riley, MA Savage, MJ Savard, G Sherrill, BM Sobotka, LG Stoyer, MA Tsang, MB Vetter, K Wiedenhoever, I Wuosmaa, AH Yennello, S AF Carlson, Joe Carpenter, Michael P. Casten, Richard Elster, Charlotte Fallon, Paul Gade, Alexandra Gross, Carl Hagen, Gaute Hayes, Anna C. Higinbotham, Douglas W. Howell, Calvin R. Horowitz, Charles J. Jones, Kate L. Kondev, Filip G. Lapi, Suzanne Macchiavelli, Augusto McCutchen, Elizabeth A. Natowitz, Joe Nazarewicz, Witold Papenbrock, Thomas Reddy, Sanjay Riley, Mark A. Savage, Martin J. Savard, Guy Sherrill, Bradley M. Sobotka, Lee G. Stoyer, Mark A. Tsang, M. Betty Vetter, Kai Wiedenhoever, Ingo Wuosmaa, Alan H. Yennello, Sherry TI White paper on nuclear astrophysics and low-energy nuclear physics, Part 2: Low-energy nuclear physics SO PROGRESS IN PARTICLE AND NUCLEAR PHYSICS LA English DT Article DE Nuclear structure; Nuclear reactions; Nuclear astrophysics; Nuclear theory; Nuclear data; White paper AB Over the last decade, the Low-Energy Nuclear Physics (LENP) and Nuclear Astrophysics (NAP) communities have increasingly organized themselves in order to take a coherent approach to resolving the challenges they face. As a result, there is a high leVel of optimism in view of the unprecedented opportunities for substantial progress. In preparation of the 2015 US Nuclear Science Long Range Plan (LRP), the two American Physical Society Division of Nuclear Physics town meetings on LENP and NAP were held jointly on August 21-23, 2014, at Texas A&M, College Station, in Texas. These meetings were co-organized to take advantage of the strong synergy between the two fields. The present White Paper attempts to communicate the sense of great anticipation and enthusiasm that came out of these meetings. A unanimously endorsed set of joint resolutions condensed from the individual recommendations of the two town meetings were agreed upon. The present LENP White Paper discusses the above and summarizes in detail for each of the sub-fields within low energy nuclear physics, the major accomplishments since the last LRP, the compelling near term and long-term scientific opportunities plus the resources needed to achieve these goals, along with the scientific impact on, and interdisciplinary connections to, other fields. (C) 2016 Elsevier B.V. All rights reserved. C1 [Carlson, Joe] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Carpenter, Michael P.; Savard, Guy] Argonne Natl Lab, Div Phys, 9700 S Cass Ave, Argonne, IL 60439 USA. [Casten, Richard] Yale Univ, Wright Nucl Struct Lab, New Haven, CT 06520 USA. [Elster, Charlotte] Ohio Univ, Inst Nucl & Particle Phys, Athens, OH 45701 USA. [Elster, Charlotte] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA. [Fallon, Paul; Macchiavelli, Augusto] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Gade, Alexandra; Sherrill, Bradley M.; Tsang, M. Betty] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Gade, Alexandra; Nazarewicz, Witold; Sherrill, Bradley M.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Gross, Carl; Hagen, Gaute; Papenbrock, Thomas] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [Hagen, Gaute; Jones, Kate L.; Papenbrock, Thomas] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Hayes, Anna C.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Higinbotham, Douglas W.] Jefferson Lab, Newport News, VA 23606 USA. [Howell, Calvin R.] Duke Univ, Dept Phys, Durham, NC 27708 USA. [Howell, Calvin R.] Triangle Univ Nucl Lab, Durham, NC 27708 USA. [Horowitz, Charles J.] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA. [Horowitz, Charles J.] Indiana Univ, Ctr Nucl Theory, Bloomington, IN 47405 USA. [Kondev, Filip G.] Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Lapi, Suzanne] Washington Univ, Dept Chem, One Brookings Dr, St Louis, MO 63139 USA. [McCutchen, Elizabeth A.] Brookhaven Natl Lab, POB 5000, Upton, NY 11973 USA. [Natowitz, Joe; Yennello, Sherry] Texas A&M Univ, Inst Cyclotron, College Stn, TX 77843 USA. [Nazarewicz, Witold] Michigan State Univ, FRIB Lab, E Lansing, MI 48824 USA. [Reddy, Sanjay; Savage, Martin J.] Univ Washington, Inst Nucl Theory, Seattle, WA 98195 USA. [Reddy, Sanjay] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Riley, Mark A.; Wiedenhoever, Ingo] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. [Sobotka, Lee G.] Washington Univ, Dept Chem, St Louis, MO 63130 USA. [Sobotka, Lee G.] Washington Univ, Dept Phys, St Louis, MO 63130 USA. [Stoyer, Mark A.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Vetter, Kai] LBNL, Appl Phys Program, Div Nucl Sci, Berkeley, CA 94720 USA. [Wuosmaa, Alan H.] Univ Connecticut, Dept Phys, Storrs, CT 06268 USA. [Yennello, Sherry] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA. RP Riley, MA (reprint author), Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. EM mriley@fsu.edu RI Gade, Alexandra/A-6850-2008 OI Gade, Alexandra/0000-0001-8825-0976 NR 0 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0146-6410 EI 1873-2224 J9 PROG PART NUCL PHYS JI Prog. Part. Nucl. Phys. PD MAY PY 2017 VL 94 BP 68 EP 124 DI 10.1016/j.ppnp.2016.11.002 PG 57 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EP9LA UT WOS:000397693900002 ER PT J AU Hay, MJ Schiff, J Fisch, NJ AF Hay, M. J. Schiff, J. Fisch, N. J. TI On extreme points of the diffusion polytope SO PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS LA English DT Article DE Combinatorics; Optimization; Diffusion; Plasma; Networks; Algebra ID ENERGETIC ALPHA-PARTICLES; NETWORKS; WAVES; MODELS; DYNAMICS; SANDPILE; PLASMAS; GRAPHS AB We consider a class of diffusion problems defined on simple graphs in which the populations at any two vertices may be averaged if they are connected by an edge. The diffusion polytope is the convex hull of the set of population vectors attainable using finite sequences of these operations. A number of physical problems have linear programming solutions taking the diffusion polytope as the feasible region, e.g. the free energy that can be removed from plasma using waves, so there is a need to describe and enumerate its extreme points. We review known results for the case of the complete graph K-n, and study a variety of problems for the path graph p(n) and the cyclic graph C-n. We describe the different kinds of extreme points that arise, and identify the diffusion polytope in a number of simple cases. In the case of increasing initial populations on p(n) the diffusion polytope is topologically an n-dimensional hypercube. (C) 2017 Elsevier B.V. All rights reserved. C1 [Hay, M. J.; Fisch, N. J.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Schiff, J.] Bar Ilan Univ, Dept Math, IL-52900 Ramat Gan, Israel. [Fisch, N. J.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. RP Hay, MJ (reprint author), Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. EM hay@princeton.edu FU DOE [DE-AC02-09CH11466]; DOE NNSA SSAA [DE274-FG52-08NA28553] FX It is a pleasure to acknowledge discussions with Mariana Campos Horta. Particular thanks are due to Professor D. Tannor for critical discussions at an early stage of this work. Work supported by DOE Contract No. DE-AC02-09CH11466 and DOE NNSA SSAA Grant No. DE274-FG52-08NA28553. One of us (NJF) acknowledges the hospitality of the Weizmann Institute of Science, where he held a Weston Visiting Professorship during the time over which this work was initiated. NR 41 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-4371 EI 1873-2119 J9 PHYSICA A JI Physica A PD MAY 1 PY 2017 VL 473 BP 225 EP 236 DI 10.1016/j.physa.2017.01.038 PG 12 WC Physics, Multidisciplinary SC Physics GA EK6UO UT WOS:000394061500023 ER PT J AU Camacho, KI Pariona, N Martinez, AI Baggio-Saitovitch, E Herrera-Trejo, M Perry, DL AF Camacho, K. I. Pariona, N. Martinez, A. I. Baggio-Saitovitch, E. Herrera-Trejo, M. Perry, Dale L. TI Structural and magnetic properties of the products of the transformation of ferrihydrite: Effect of cobalt dications SO JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS LA English DT Article DE Hematite; Magnetite; First-order reversal curve (FORC) diagrams; Mossbauer spectroscopy; Transmission electron microscopy; X-ray diffraction ID 1ST-ORDER REVERSAL CURVES; ALKALINE MEDIA; TRACE FE(II); NANOPARTICLES; MECHANISM; GOETHITE; SORBENT; SYSTEMS; OXIDES; PH AB The effect of cobalt dications on the transformation of 2-line ferrihydrite (2LF) has been studied. The products of the transformation reaction were characterized by X-ray diffraction, Mossbauer spectroscopy (MS), transmission electron microscopy (TEM), magnetometry, and first-order reversal curve (FORC) diagrams. It was found that the concentration of cobalt dications plays an important role on the structural and magnetic properties of the products; i.e., for low cobalt concentrations, cobalt-substituted hematite is formed, while higher concentrations promote the formation of cobalt-substituted magnetite. Structural results revealed that formation of other iron oxide polymorphs is avoided and residual 2LF is always present in the final products. In this way, hematite/2LF and magnetite/2LF nanocomposites were formed. For all the samples, magnetic measurements yielded non-saturated hysteresis loops at a maximum field of 12 kOe. For cobalt-substituted hematite/2LF samples, FORC diagrams revealed the presence of multiple single-domain (SD) components which generate interaction coupling between SD with low and high coercivity. Moreover, for cobalt-substituted magnetite/2LF samples, the FORC diagrams revealed the components of wasp-waist hysteresis loops which consist of mixtures of SD and superparamagnetic particles. One of the goals of the present study is the rigorous, experimental documentation of ferrihydrite/hematite mixtures as a function of reaction conditions for use as analytical standards research. C1 [Camacho, K. I.; Martinez, A. I.; Herrera-Trejo, M.] Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Unidad Saltillo, Av Ind Met 1062,Parque Ind Ramos Arizpe, Ramos Arizpe 25000, Coahuila, Mexico. [Pariona, N.] Inst Ecol AC, Red Estudios Mol Avanzados, Carretera Antigua Coatepec 351, Xalapa 91070, Veracruz, Mexico. [Baggio-Saitovitch, E.] Ctr Brasileiro Pesquisas Fis, BR-22290180 Rio De Janeiro, Brazil. [Perry, Dale L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mailstop 70A1150, Berkeley, CA 94720 USA. RP Martinez, AI (reprint author), Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Unidad Saltillo, Av Ind Met 1062,Parque Ind Ramos Arizpe, Ramos Arizpe 25000, Coahuila, Mexico. EM arturo.martinez@cinvestav.edu.mx OI Martinez, Arturo I. /0000-0003-1425-686X FU Conacyt; Multidisciplinary Projects Initiative of Cinvestav FX We would like to thank Sergio Rodriguez-Arias for the XRD measurements. KICA wish to thanks Conacyt for the received PhD scholarship. This work was supported by the Multidisciplinary Projects Initiative of Cinvestav. NR 40 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-8853 EI 1873-4766 J9 J MAGN MAGN MATER JI J. Magn. Magn. Mater. PD MAY 1 PY 2017 VL 429 BP 339 EP 347 DI 10.1016/j.jmmm.2017.01.035 PG 9 WC Materials Science, Multidisciplinary; Physics, Condensed Matter SC Materials Science; Physics GA EP2GL UT WOS:000397201200051 ER PT J AU Xia, YD Plummer, M Mattson, E Podgorney, R Ghassemi, A AF Xia, Yidong Plummer, Mitchell Mattson, Earl Podgorney, Robert Ghassemi, Ahmad TI Design, modeling, and evaluation of a doublet heat extraction model in enhanced geothermal systems SO RENEWABLE ENERGY LA English DT Article DE Renewable energy; EGS; Fractured reservoir; Heat production; Finite element method ID HOT DRY ROCK; DOMINATED HYDROTHERMAL SYSTEMS; 3-DIMENSIONAL TRANSIENT MODEL; NUMERICAL-SIMULATION; RESERVOIR SIMULATION; EGS; WATER; FRACTURE; ENERGY; FIELD AB A conceptual Enhanced Geothermal System (EGS) model, where water is circulated through a pair of parallel injection and production wells connected by a set of single large wing fractures, is designed, modeled, and evaluated in this work. The water circulation and heat extraction in the fractured reservoirs is modeled as a fully coupled process of fluid flow and heat transport. Using a newly developed, open source, finite element based geothermal simulation code, FALCON, simulation results were obtained for a 30-year operation at a depth of 3 km and geothermal gradient of 65 degrees C per km of depth. With a sensitivity study of the heat production to the design parameters, preferable fracture horizontal spacing, downward deviation angle of the parallel wells, and injection flow rate are recommended. Upscaling calculations of the developed EGS model have shown that, an industrial production-level system may be achievable if it consists of 40 equidistant fractures that connect two 1.2 km long parallel well sections with a well separation of 500 m; and if a system of these dimensions operates for 30 years at a flow rate of 0.1 m(3)/s, with an electric power output at least 5 MW and pumping power of less than 1 MW. In particular, the performance metrics demonstrated in this work match well with those suggested by others, thus indicating the general applicability of our conceptual models. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Xia, Yidong; Plummer, Mitchell; Mattson, Earl; Podgorney, Robert] Idaho Natl Lab, 1955 N Fremont Ave,POB 1625, Idaho Falls, ID 83415 USA. [Ghassemi, Ahmad] Univ Oklahoma, 660 Barrington Oval, Norman, OK 73019 USA. RP Xia, YD (reprint author), Idaho Natl Lab, 1955 N Fremont Ave,POB 1625, Idaho Falls, ID 83415 USA. EM yidong.xia@inl.gov OI Xia, Yidong/0000-0002-1955-7330 FU U.S. Department of Energy, under DOE Idaho Operations Office [DE-AC07-05ID14517] FX The work described in this paper was supported by the U.S. Department of Energy, under DOE Idaho Operations Office Contract DE-AC07-05ID14517. NR 39 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 0960-1481 J9 RENEW ENERG JI Renew. Energy PD MAY PY 2017 VL 105 BP 232 EP 247 DI 10.1016/j.renene.2016.12.064 PG 16 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA EK1ZG UT WOS:000393726200022 ER PT J AU Benipal, N Qi, J Gentile, JC Li, WZ AF Benipal, Neeva Qi, Ji Gentile, Jacob C. Li, Wenzhen TI Direct glycerol fuel cell with polytetrafluoroethylene (PTFE) thin film separator SO RENEWABLE ENERGY LA English DT Article DE Direct glycerol fuel cell; Polytetrafluoroethylene (PTFE); Thin films; Porous separator; Anion exchange membrane; Biomass renewables ID ANION-EXCHANGE MEMBRANE; NAFION/PTFE COMPOSITE MEMBRANES; ETHANOL OXIDATION REACTION; ELECTROCATALYTIC OXIDATION; ALCOHOL OXIDATION; ANODE CATALYSTS; ELECTROLYTE-MEMBRANE; ALKALINE ELECTROLYTE; CARBON-NANOTUBES; OXYGEN REDUCTION AB Anion-exchange membrane-based direct glycerol fuel cells (AEM-DGFCs) can yield high power density, however challenges exist in developing chemically stable AEM5. Here, we demonstrate a porous PTFE thin film, a well-known chemical, electro-chemical, and thermal robust material that can serve as a separator between anode and cathode, thus achieving high DGFC's performance. A simple aqueous phase reduction method was used to prepare carbon nanotube supported PdAg nanoparticles (PdAg/CNT) with an average particle size of 2.9 nm. A DGFC using a PTFE thin film without any further modification with PdAg/CNT anode catalyst exhibits a peak power density of 214.7 mW cm(-2) at 80 degrees C, about 22.6% lower than a DGFC using a state-of-the-art AEM. We report a 5.8% decrease and 11.1% decrease in cell voltage for a PTFE thin film and AEM; similarly, the cell voltage degradation rate decreases from 1.2 to 0.8 mV h(-1) for PTFE thin film, while for AEM, it decreases from 9.6 to 3.0 mV h(-1) over an 80 h durability test period. Transmission electron microscopy results indicate that the average particle size of PdAgICNT increases from 2.9 to 3.7 nm after 80 h discharge; this suggests that PdAg particle growth may be the main reason for the performance drop. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Benipal, Neeva; Qi, Ji; Gentile, Jacob C.; Li, Wenzhen] Iowa State Univ, Biorenewables Res Lab, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Li, Wenzhen] US DOE, Ames Lab, Ames, IA 50011 USA. [Qi, Ji] Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China. RP Li, WZ (reprint author), Iowa State Univ, Biorenewables Res Lab, Dept Chem & Biol Engn, Ames, IA 50011 USA. EM wzli@iastate.edu OI Qi, Ji/0000-0002-4435-8181 FU US National Science Foundation [CBET-1512126]; Iowa State University; Ames Lab startup funds FX We acknowledge financial support from the US National Science Foundation (CBET-1512126) and the Iowa State University and Ames Lab startup funds. The authors are grateful to Darcie H. Farrell and Qi Liu of Iowa State University for assistance in fuel cell experiments. NR 61 TC 0 Z9 0 U1 32 U2 32 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0960-1481 J9 RENEW ENERG JI Renew. Energy PD MAY PY 2017 VL 105 BP 647 EP 655 DI 10.1016/j.renene.2016.12.028 PG 9 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA EK1ZG UT WOS:000393726200059 ER PT J AU Chen, LP Zheng, B Lin, G Voulgarakis, N AF Chen, Luoping Zheng, Bin Lin, Guang Voulgarakis, Nikolaos TI A two-level stochastic collocation method for semilinear elliptic equations with random coefficients SO JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS LA English DT Article DE Semilinear problems; Random coefficients; Two-grid; Finite element; Stochastic collocation ID PARTIAL-DIFFERENTIAL-EQUATIONS; NAVIER-STOKES EQUATIONS; 2-GRID DISCRETIZATION SCHEME; GENERALIZED POLYNOMIAL CHAOS; REACTION-DIFFUSION EQUATIONS; FINITE-ELEMENT SOLUTION; RANDOM INPUT DATA; EIGENVALUE PROBLEMS; GALERKIN METHODS; FLOW AB In this work, we propose a novel two-level discretization for solving semilinear elliptic equations with random coefficients. Motivated by the two-grid method for deterministic partial differential equations (PDEs) introduced by Xu (1994), our two-level stochastic collocation method utilizes a two-grid finite element discretization in the physical space and a two-level collocation method in the random domain. In particular, we solve semilinear equations on a coarse mesh T-H with a low level stochastic collocation (corresponding to the polynomial space P-p) and solve linearized equations on a fine mesh T-h using high level stochastic collocation (corresponding to the polynomial space P-p). We prove that the approximated solution obtained from this method achieves the same order of accuracy as that from solving the original semilinear problem directly by stochastic collocation method with T-h and P-p. The two-level method is computationally more efficient than the standard stochastic collocation method for solving nonlinear problems with random coefficients. Numerical experiments are provided to verify the theoretical results. (C) 2016 Elsevier B.V. All rights reserved. C1 [Chen, Luoping] Southwest Jiaotong Univ, Sch Math, Chengdu 611756, Peoples R China. [Zheng, Bin] Pacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99352 USA. [Lin, Guang] Purdue Univ, Sch Mech Engn, Dept Math, W Lafayette, IN 47907 USA. [Voulgarakis, Nikolaos] Washington State Univ, Dept Math, Richland, WA 99354 USA. RP Zheng, B (reprint author), Pacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99352 USA. EM clpchenluoping@163.com; bin.zheng@pnnl.gov; guanglin@purdue.edu; nvoul@tricity.wsu.edu FU Fundamental Research Funds for the Central Universities of China [2682016CX108]; National Natural Science Foundation of China [11501473]; Applied Mathematics Program within Department of Energy Office of Advanced Scientific Computing Research as part of the Modeling and Simulation of High Dimensional Stochastic Multiscale PDE Systems project; Collaboratory on Mathematics for Mesoscopic Modeling of Materials project; National Science Foundation [DMS 1418962]; US Department of Energy [DE-AC05-76RL01830] FX L. Chen is supported by the Fundamental Research Funds for the Central Universities of China (2682016CX108) and National Natural Science Foundation of China under Grant No. 11501473. G. Lin and B. Zheng would like to acknowledge the support by the Applied Mathematics Program within the Department of Energy Office of Advanced Scientific Computing Research as part of the Modeling and Simulation of High Dimensional Stochastic Multiscale PDE Systems project and the Collaboratory on Mathematics for Mesoscopic Modeling of Materials project. N. Voulgarakis was supported by the National Science Foundation under Grant No. DMS 1418962. Computations were performed using the computational resources of Pacific Northwest National Laboratory (PNNL) Institutional Computing cluster systems and the National Energy Research Scientific Computing Center at Lawrence Berkeley National Laboratory. The PNNL is operated by Battelle for the US Department of Energy under Contract DE-AC05-76RL01830. NR 44 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0377-0427 EI 1879-1778 J9 J COMPUT APPL MATH JI J. Comput. Appl. Math. PD MAY 1 PY 2017 VL 315 BP 195 EP 207 DI 10.1016/j.cam.2016.10.030 PG 13 WC Mathematics, Applied SC Mathematics GA EH8RF UT WOS:000392039300015 ER PT J AU Liu, FJ Huang, K Yoo, CJ Okonkwo, C Tao, DJ Jones, CW Dai, S AF Liu, Fujian Huang, Kuan Yoo, Chun-Jae Okonkwo, Claudia Tao, Duan-Jian Jones, Christopher W. Dai, Sheng TI Facilely synthesized meso-macroporous polymer as support of poly (ethyleneimine) for highly efficient and selective capture of CO2 SO CHEMICAL ENGINEERING JOURNAL LA English DT Article DE Porous polymer; Poly(divinylbenzene); Poly(ethyleneimine) Physical impregnation; CO2 adsorption; Selectivity ID METAL-ORGANIC FRAMEWORKS; CARBON-DIOXIDE CAPTURE; VACUUM SWING ADSORPTION; SIMULATED FLUE-GAS; AMBIENT AIR; MICROPOROUS POLYMERS; STEAM REGENERATION; FILTER PROCESS; SILICA; ADSORBENTS AB Poly(ethyleneimine) (PEI) impregnated adsorbents are promising alternatives to amine-based liquid absorbents for post-combustion capture of CO2. A current challenge is to identify meso- and/or macroporous supports with large pore volumes that can be facilely synthesized from a cost-effective approach as supports for PEI. In this work, hierarchically nanoporous poly(divinylbenzene) (PDVB) is synthesized through a one-step polymerization of readily available divinylbenzene (DVB) under solvothermal conditions without use of any template or catalyst. The synthesized PDVB is found to have abundant mesomacropores, as well as a large pore volume. Subsequently, a series of PEI-impregnated PDVB sorbents is prepared and their performance for the selective adsorption of CO2 is investigated. The PEI-PDVB composites are found to exhibit promising CO2 capacities and exceptionally high CO2/N-2 selectivities. The strength of CO2 adsorption is experimentally determined by direct calorimetric measurements. The PEI-PDVB composites show excellent stability under both dry and humidified sorption conditions during extended adsorption-desorption cycles. Based on the results obtained, these PEI-PDVB composites are identified as sorbents with significant potential for application in practical CO2 capture from industrial gas streams. (C) 2016 Elsevier B.V. All rights reserved. C1 [Liu, Fujian] Shaoxing Univ, Coll Chem & Chem Engn, Shaoxing 312000, Zhejiang, Peoples R China. [Liu, Fujian; Huang, Kuan; Tao, Duan-Jian; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Yoo, Chun-Jae; Okonkwo, Claudia; Jones, Christopher W.] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Huang, Kuan] Nanchang Univ, Key Lab Poyang Lake Environm & Resource Utilizat, Sch Resources Environm & Chem Engn, Minist Educ, Nanchang 330031, Jiangxi, Peoples R China. RP Huang, K; Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM khuang8@utk.edu; dais@ornl.gov OI Yoo, Chun-Jae/0000-0002-1392-5817 FU Center for Understanding and Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME), an Energy Frontier Research Center-U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0012577] FX This work was supported as part of the Center for Understanding and Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0012577. NR 61 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 1385-8947 EI 1873-3212 J9 CHEM ENG J JI Chem. Eng. J. PD APR 15 PY 2017 VL 314 BP 466 EP 476 DI 10.1016/j.cej.2016.12.004 PG 11 WC Engineering, Environmental; Engineering, Chemical SC Engineering GA EM3JN UT WOS:000395211100047 ER PT J AU Wysocki, AL Antropov, VP AF Wysocki, Aleksander L. Antropov, Vladimir P. TI Micromagnetic simulations with periodic boundary conditions: Hard-soft nanocomposites SO JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS LA English DT Article ID COMPOSITE PERMANENT-MAGNETS; MAXIMUM ENERGY PRODUCT; COMPUTER-SIMULATION; ELECTROSTATIC INTERACTIONS; REMAGNETIZATION PROCESSES; DIPOLAR INTERACTION; FEPT/FERH BILAYERS; REVERSAL PROCESSES; HYSTERESIS LOOPS; EWALD SUMMATION AB We developed a micromagnetic method for modeling magnetic systems with periodic boundary conditions along an arbitrary number of dimensions. The main feature is an adaptation of the Ewald summation technique for evaluation of long-range dipolar interactions. The method was applied to investigate the hysteresis process in hard-soft magnetic nanocomposites with various geometries. The dependence of the results on different micromagnetic parameters was studied. We found that for layered structures with an out-of-plane hard phase easy axis the hysteretic properties are very sensitive to the strength of the interlayer exchange coupling, as long as the spontaneous magnetization for the hard phase is significantly smaller than for the soft phase. The origin of this behavior was discussed. Additionally, we investigated the soft phase size optimizing the energy product of hard-soft nanocomposites. C1 [Wysocki, Aleksander L.; Antropov, Vladimir P.] Ames Lab, Ames, IA 50011 USA. RP Wysocki, AL (reprint author), Ames Lab, Ames, IA 50011 USA. EM alexwysocki2@gmail.com FU Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy (DOE); Office of Basic Energy Science, Division of Materials Science and Engineering [AL-90-510012]; U.S. DOE [DE-AC02-07CH11358] FX This work was supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy (DOE). V. P. acknowledges the support from the Office of Basic Energy Science, Division of Materials Science and Engineering (AL-90-510012). The research was performed at Ames Laboratory, which is operated for the U.S. DOE by Iowa State University under contract # DE-AC02-07CH11358. NR 94 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-8853 EI 1873-4766 J9 J MAGN MAGN MATER JI J. Magn. Magn. Mater. PD APR 15 PY 2017 VL 428 BP 274 EP 286 DI 10.1016/j.jmmm.2016.11.128 PG 13 WC Materials Science, Multidisciplinary; Physics, Condensed Matter SC Materials Science; Physics GA EP2GH UT WOS:000397200800044 ER PT J AU Groendyk, M Rothamer, D AF Groendyk, M. Rothamer, D. TI Effect of increased fuel volatility on CDC operation in a light-duty CIDI engine SO FUEL LA English DT Article DE Jet entrainment; Physical properties; Direct injection; Biofuel; Internal combustion engines; Volatility ID RENEWABLE DIESEL; EMISSIONS; VISCOSITY; DENSITY; IMPACT AB Alternative diesel fuels derived from biomass can vary significantly in volatility compared to their petroleum-derived counterparts, and their appropriate utilization is contingent on their compatibility with existing engine infrastructure. To investigate this compatibility, experiments were carried out to study the effect of fuel volatility on conventional diesel combustion (CDC) performance under a wide range of in-cylinder thermodynamic conditions at start of injection (SOI). Fuels of matched reactivity (i.e., cetane number (CN)) and varying volatility were produced by blending binary mixtures of 2,6,10trimethyldodecane (farnesane) and 2,2,4,4,6,8,8-heptamethylnonane, octane number primary reference fuels (PRF), and cetane number secondary reference fuels (SRF). Nine fuel blends were tested in total, consisting of 3 volatility characteristics at 3 reactivity levels. Five engine operating conditions were utilized, ranging from 14.7-29 kg/m(3) and 980-1120 K in-cylinder density and temperature at SOL Testing was performed in a single-cylinder GM 1.9 L diesel engine. Only small differences in ignition delay (ID), in cylinder pressure, and heat release rate (HRR) were observed between fuels of matched CN, regardless of their volatility. An analysis of the spray breakup and mixture formation process indicated that there were only small variations in ambient air entrainment and jet temperature between fuel blends, in agreement with the observed combustion behavior. (C) 2017 The Authors. Published by Elsevier Ltd. C1 [Groendyk, M.] Univ Wisconsin, Madison, WI 53706 USA. DOE Great Lakes Bioenergy Res Ctr, Madison, WI USA. RP Groendyk, M (reprint author), Univ Wisconsin, Madison, WI 53706 USA. EM groendyk@wisc.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). NR 53 TC 0 Z9 0 U1 2 U2 2 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 APR 15 PY 2017 VL 194 BP 195 EP 210 DI 10.1016/j.fuel.2016.12.064 PG 16 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EK6VP UT WOS:000394064400022 ER PT J AU Zhao, SJ Osetsky, YN Zhang, YW AF Zhao, Shijun Osetsky, Yuri N. Zhang, Yanwen TI Atomic-scale dynamics of edge dislocations in Ni and concentrated solid solution NiFe alloys SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Concentrated solid solution alloys; Edge dislocation; Dislocation velocity; NiFe alloys; Molecular dynamics simulations ID HIGH-ENTROPY ALLOY; MOLECULAR-DYNAMICS; SIMULATIONS; STRESS; MODEL AB Single-phase concentrated solid solution alloys (CSAS), including high entropy alloys, exhibit excellent mechanical properties compared to conventional dilute alloys. However, the origin of this observation is not clear yet because the dislocation properties in CSAs are poorly understood. In this work, the mobility of a 1/2(110){111) edge dislocation in pure Ni and equiatomic solid solution Ni0.5Fe0.5(NiFe) is studied using molecular dynamics simulations with different empirical potentials. The threshold stress to initiate dislocation movement in NiFe is found to be much higher compared to pure Ni. The drag coefficient of the dislocation motion calculated from the linear regime of dislocation velocities versus applied stress suggests that the movement of dislocations in NiFe is strongly damped compared to that in Ni. The present results indicate that the mobility of edge dislocations in fcc CSAs are controlled by the fluctuations in local stacking fault energy caused by the local variation of alloy composition. (C) 2017 Elsevier B.V. All rights reserved. C1 [Zhao, Shijun; Osetsky, Yuri N.; Zhang, Yanwen] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Zhang, Yanwen] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Zhao, SJ (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM zhaos@ornl.gov OI Osetskiy, Yury/0000-0002-8109-0030 FU Energy Dissipation to Defect Evolution (EDDE); Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences; Basic Energy Sciences Materials Science and Engineering Division 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 (SZ and YZ) and by the Basic Energy Sciences Materials Science and Engineering Division (YO). NR 27 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 APR 15 PY 2017 VL 701 BP 1003 EP 1008 DI 10.1016/j.jallcom.2017.01.165 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EN2KN UT WOS:000395839100124 ER PT J AU Zarkadoula, E Samolyuk, G Weber, WJ AF Zarkadoula, Eva Samolyuk, German Weber, William J. TI Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Molecular dynamics; Two-temperature model; Electronic effects; Nickel-based alloys; Cascades ID ENERGETIC DISPLACEMENT CASCADES; ELECTRON-PHONON INTERACTIONS; SOLID-SOLUTION ALLOYS; HIGH-ENTROPY ALLOY; EVOLUTION; MICROSTRUCTURE; IRRADIATION; SYSTEMS AB In high-energy irradiation events, energy from the fast moving ion is transferred to the system via nuclear and electronic energy loss mechanisms. The nuclear energy loss results in the creation of point defects and clusters, while the energy transferred to the electrons results in the creation of high electronic temperatures, which can affect the damage evolution. We perform molecular dynamics simulations of 30 keV and 50 keV Ni ion cascades in nickel-based alloys without and with the electronic effects taken into account. We compare the results of classical molecular dynamics (MD) simulations, where the electronic effects are ignored, with results from simulations that include the electronic stopping only, as well as simulations where both the electronic stopping and the electron-phonon coupling are incorporated, as described by the two temperature model (2T-MD). Our results indicate that the 2T-MD leads to a smaller amount of damage, more isolated defects and smaller defect clusters. (C) 2017 Elsevier B.V. All rights reserved. C1 [Zarkadoula, Eva; Samolyuk, German; Weber, William J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Weber, William J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Zarkadoula, E (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM zarkadoulae@ornl.gov OI Weber, William/0000-0002-9017-7365 FU Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences; Office of Science, US Department of Energy [DEAC02-05CH11231] FX This work was supported by 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. The simulation used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science, US Department of Energy, under Contract No. DEAC02-05CH11231. NR 37 TC 0 Z9 0 U1 8 U2 8 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 APR 5 PY 2017 VL 700 BP 106 EP 112 DI 10.1016/j.jancom.2016.12.441 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EK6ZQ UT WOS:000394075200015 ER PT J AU Bader, M Muller, K Foerstendorf, H Drobot, B Schmidt, M Musat, N Swanson, JS Reed, DT Stumpf, T Cherkouk, A AF Bader, Miriam Mueller, Katharina Foerstendorf, Harald Drobot, Bjoern Schmidt, Matthias Musat, Niculina Swanson, Juliet S. Reed, Donald T. Stumpf, Thorsten Cherkouk, Andrea TI Multistage bioassociation of uranium onto an extremely halophilic archaeon revealed by a unique combination of spectroscopic and microscopic techniques SO JOURNAL OF HAZARDOUS MATERIALS LA English DT Article DE Uranium bioassociation; Halophilic archaeon Halobacterium noricense; In situ ATR FT-IR spectroscopy; Luminescence spectroscopy at high salinity; Final disposal of radioactive waste ID RADIOACTIVE-WASTE REPOSITORY; LASER-INDUCED FLUORESCENCE; ROCK-SALT; HALOBACTERIUM-SALINARUM; INFRARED-SPECTROSCOPY; SURFACE-LAYER; U(VI); MICROORGANISMS; BIOSORPTION; SORPTION AB The interactions of two extremely halophilic archaea with uranium were investigated at high ionic strength as a function of time, pH and uranium concentration. Halobacterium noricense DSM-15987 and Halobacterium sp. putatively noricense, isolated from the Waste Isolation Pilot Plant repository, were used for these investigations. The kinetics of U(VI) bioassociation with both strains showed an atypical multistage behavior, meaning that after an initial phase of U(VI) sorption, an unexpected interim period of U(VI) release was observed, followed by a slow reassociation of uranium with the cells. By applying in situ attenuated total reflection Fourier-transform infrared spectroscopy, the involvement of phosphoryl and carboxylate groups in U(VI) complexation during the first biosorption phase was shown. Differences in cell morphology and uranium localization become visible at different stages of the bidassociation process, as shown with scanning electron microscopy in combination with energy dispersive X-ray spectroscopy. Our results demonstrate for the first time that association of uranium with the extremely halophilic archaeon is a multistage process, beginning with sorption and followed by another process, probably biomineralization. (C) 2016 Published by Elsevier B.V. C1 [Bader, Miriam; Mueller, Katharina; Foerstendorf, Harald; Drobot, Bjoern; Stumpf, Thorsten; Cherkouk, Andrea] Helmholtz Zentrum Dresden Rossendorf, Inst Resource Ecol, Bautzner Landstr 400, D-01328 Dresden, Germany. [Schmidt, Matthias; Musat, Niculina] UFZ Helmholtz Ctr Environm Res, Dept Isotope Biogeochem, Permoserstr 15, D-04318 Leipzig, Germany. [Swanson, Juliet S.] Los Alamos Natl Lab, Repository Sci & Operat, 1400 Univ Dr, Carlsbad, NM 88220 USA. RP Cherkouk, A (reprint author), Helmholtz Zentrum Dresden Rossendorf, Inst Resource Ecol, Bautzner Landstr 400, D-01328 Dresden, Germany. EM a.cherkouk@hzdr.de RI Foerstendorf, Harald/C-1248-2010; OI Foerstendorf, Harald/0000-0002-8334-9317; Muller, Katharina/0000-0002-0038-1638 FU German Federal Ministry for Economics Affairs and Energy (BMWi) [02E10971]; European Regional Development Funds (EFRE - Europe funds Saxony); Helmholtz Association FX The authors thank the German Federal Ministry for Economics Affairs and Energy (BMWi) for financial support (contract no.: 02E10971), Karsten Heim for recording IR-spectra, Sabrina Gurlit, Stefanie Schubert and Michael K. Richmann for various ICP-MS measurements. The authors are grateful for using the analytical facilities of the Centre for Chemical Microscopy (ProVIS) at the Helmholtz Centre for Environmental Research which is supported by European Regional Development Funds (EFRE - Europe funds Saxony) and the Helmholtz Association. NR 61 TC 0 Z9 0 U1 8 U2 8 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 APR 5 PY 2017 VL 327 BP 225 EP 232 DI 10.1016/j.jhazmat.2016.12.053 PG 8 WC Engineering, Environmental; Engineering, Civil; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EJ5GG UT WOS:000393245200026 PM 28081458 ER PT J AU Goyal, A Gorai, P Peng, HW Lany, S Stevanovic, V AF Goyal, Anuj Gorai, Prashun Peng, Haowei Lany, Stephan Stevanovic, Vladan TI A computational framework for automation of point defect calculations SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Editorial Material DE Point defects; High-throughput; Density-functional theory; Finite-size corrections; Materials genome initiative ID 1ST-PRINCIPLES CALCULATIONS; NATIVE DEFECTS; SILICON; IN2O3; SEMICONDUCTORS; ZNO; IMPURITIES; DIFFUSION; VACANCY; DESIGN AB A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. The package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology. Published by Elsevier B.V. C1 [Goyal, Anuj; Gorai, Prashun; Stevanovic, Vladan] Colorado Sch Mines, Golden, CO 80401 USA. [Goyal, Anuj; Gorai, Prashun; Peng, Haowei; Lany, Stephan; Stevanovic, Vladan] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Goyal, A (reprint author), Colorado Sch Mines, Golden, CO 80401 USA. EM anuj.goyal@nrel.gov; Vladan.Stevanovic@nrel.gov FU National Science Foundation (NSF) [DMR-1309980, CBET-1605495]; NSF DMR program [1334713]; Energy Frontier Research Center (EFRC) - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences; DOE Office of Energy Efficiency and Renewable Energy; National Renewable Energy Laboratory (NREL) FX We thank Rachel Kurchin for helpful discussions. A. Goyal and V. Stevanovic are funded by the National Science Foundation (NSF) partially under grants DMR-1309980 and CBET-1605495. P. Gorai is funded by the NSF DMR program, Grant No. 1334713. H. Peng and S. Lany acknowledges support as part of the Center for the Next Generation of Materials by Design, an Energy Frontier Research Center (EFRC) funded by U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences. This research used computational resources sponsored by the DOE Office of Energy Efficiency and Renewable Energy and located at the National Renewable Energy Laboratory (NREL). NR 67 TC 0 Z9 0 U1 0 U2 0 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 APR 1 PY 2017 VL 130 BP 1 EP 9 DI 10.1016/j.commatsci.2016.12.040 PG 9 WC Materials Science, Multidisciplinary SC Materials Science GA EM3NS UT WOS:000395222500001 ER PT J AU Brown, NT Qu, JM Martinez, E AF Brown, Nicholas T. Qu, Jianmin Martinez, Enrique TI Modeling material interfaces with hybrid adhesion method SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Atomic interface; Adhesion energy; Molecular dynamics; Inter-atomic potential; Interfacial free energy ID EMBEDDED-ATOM-METHOD; MOLECULAR-DYNAMICS SIMULATIONS; CUBIC METALS; FCC METALS; ENERGY; MIGRATION; ALLOYS; PLANAR; NI; CU AB A molecular dynamics simulation approach is presented to approximate layered material structures using discrete interatomic potentials through classical mechanics and the underlying principles of quantum mechanics. This method isolates the energetic contributions of the system into two pure material layers and an interfacial region used to simulate the adhesive properties of the diffused interface. The strength relationship of the adhesion contribution is calculated through small-scale separation calculations and applied to the molecular surfaces through an inter-layer bond criterion. By segregating the contributions into three regions and accounting for the interfacial excess energies through the adhesive surface bonds, it is possible to model each material with an independent potential while maintaining an acceptable level of accuracy in the calculation of mechanical properties. This method is intended for the atomistic study of the delamination mechanics, typically observed in thin-film applications. Therefore, the work presented in this paper focuses on mechanical tensile behaviors, with observations in the elastic modulus and the delamination failure mode. To introduce the hybrid adhesion method, we apply the approach to an ideal bulk copper sample, where an interface is created by disassociating the force potential in the middle of the structure. Various mechanical behaviors are compared to a standard EAM control model to demonstrate the adequacy of this approach in a simple setting. In addition, we demonstrate the robustness of this approach by applying it on (1) a Cu-Cu2O interface with interactions between two atom types, and (2) an Al-Cu interface with two dissimilar FCC lattices. These additional examples are verified against EAM and COMB control models to demonstrate the accurate simulation of failure through delamination, and the formation and propagation of dislocations under loads. The results conclude that by modeling the energy contributions of an interface using hybrid adhesion bonds, we can provide an accurate approximation method for studies of large-scale mechanical properties, as well as the representation of various delamination phenomena at the atomic scale. (C) 2017 Elsevier B.V. All rights reserved. C1 [Brown, Nicholas T.; Qu, Jianmin] Northwestern Univ, 2145 Sheridan Rd,Room B224, Evanston, IL 60208 USA. [Brown, Nicholas T.; Martinez, Enrique] Los Alamos Natl Lab, Mat Sci & Technol Div, MST 8, Los Alamos, NM 87545 USA. RP Brown, NT (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, MST 8, Los Alamos, NM 87545 USA. EM brown.nickt@gmail.com FU U.S. Department of Energy (DOE) through the AAPP Program; National Nuclear Security Administration of the U.S. DOE [DE-AC52-06NA25396] FX The authors acknowledge the support of the U.S. Department of Energy (DOE) through the AAPP Program for this work. This research used resources provided by the LANL Institutional Computing Program. LANL, an affirmative action/equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. DOE under contract DE-AC52-06NA25396. NR 30 TC 0 Z9 0 U1 1 U2 1 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 APR 1 PY 2017 VL 130 BP 204 EP 213 DI 10.1016/j.commatsci.2017.01.010 PG 10 WC Materials Science, Multidisciplinary SC Materials Science GA EM3NS UT WOS:000395222500024 ER PT J AU Liu, G Starke, M Xiao, B Zhang, X Tomsovic, K AF Liu, G. Starke, M. Xiao, B. Zhang, X. Tomsovic, K. TI Microgrid optimal scheduling with chance-constrained islanding capability SO ELECTRIC POWER SYSTEMS RESEARCH LA English DT Article DE Microgrid; Optimal scheduling; Spinning reserve; Islanding capability; Chance constraints; Mixed-integer linear programming (MILP) ID MANAGEMENT-SYSTEM; RENEWABLE ENERGY; SPINNING RESERVE; BIDDING STRATEGY; UNIT COMMITMENT; SHORT-TERM; OPERATION; DEMAND; OPTIMIZATION; GENERATION AB To facilitate the integration of variable renewable generation and improve the resilience of electricity supply in a microgrid, this paper proposes an optimal scheduling strategy for microgrid operation considering constraints of islanding capability. A new concept, probability of successful islanding (PSI), indicating the probability that a microgrid maintains enough spinning reserve (both up and down) to meet local demand and accommodate local renewable generation after instantaneously islanding from the main grid, is developed. The PSI is formulated as mixed-integer linear program using multi-interval approximation taking into account the probability distributions of forecast errors of wind, PV and load. With the goal of minimizing the total operating cost while preserving user specified PSI, a chance-constrained optimization problem is formulated for the optimal scheduling of mirogrids and solved by mixed integer linear programming (MILP). Numerical simulations on a microgrid consisting of a wind turbine, a PV panel, a fuel cell, a micro-turbine, a diesel generator and a battery demonstrate the effectiveness of the proposed scheduling strategy. The relationship between PSI and various factors are verified. Published by Elsevier B.V. C1 [Liu, G.; Starke, M.; Xiao, B.] Oak Ridge Natl Lab, Power & Energy Syst Grp, One Bethel Valley Rd,POB 2008,MS-6070, Oak Ridge, TN 37831 USA. [Zhang, X.; Tomsovic, K.] Univ Tennessee, Dept Elect Engn & Comp Sci, 1520 Middle Dr, Knoxville, TN 37996 USA. RP Liu, G (reprint author), Oak Ridge Natl Lab, Power & Energy Syst Grp, One Bethel Valley Rd,POB 2008,MS-6070, Oak Ridge, TN 37831 USA. EM liug@ornl.gov; starkemr@ornl.gov; xiaob@ornl.gov; xzhang46@utk.edu; tomsovic@utk.edu FU U.S. Department of Energy; Engineering Research Center Program of the National Science Foundation; Department of Energy under NSF Award [EEC-1041877]; CURENT Industry Partnership Program FX This work was primarily supported by the U.S. Department of Energy. This work also made use of Engineering Research Center Shared Facilities supported by the Engineering Research Center Program of the National Science Foundation and the Department of Energy under NSF Award Number EEC-1041877 and the CURENT Industry Partnership Program. NR 33 TC 0 Z9 0 U1 4 U2 4 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 APR PY 2017 VL 145 BP 197 EP 206 DI 10.1016/j.epsr.2017.01.014 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA EM3NX UT WOS:000395223000020 ER PT J AU Douba, A Genedy, M Matteo, EN Kandil, UF Stormont, J Taha, MMR AF Douba, A. Genedy, M. Matteo, E. N. Kandil, U. F. Stormont, J. Taha, M. M. Reda TI The significance of nanoparticles on bond strength of polymer concrete to steel SO INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES LA English DT Article DE Polymer concrete; Slant; Shear test; Bond strength; Nanomaterials; Finite element analysis ID CARBON NANOTUBES; MECHANICAL-PROPERTIES; EPOXY ADHESIVE; NANO-PARTICLES; NANOCOMPOSITES; PERFORMANCE; COMPOSITES; DELAMINATION; DURABILITY; RESISTANCE AB Polymer concrete (PC) is a commonly used material in construction due to its improved durability and good bond strength to steel substrate. PC has been suggested as a repair and seal material to restore the bond between the cement annulus and the steel casing in wells that penetrate formations under consideration for CO2 sequestration. Nanoparticles including Multi-Walled Carbon Nano Tubes (MWCNTs), Aluminum Nanoparticles (ANPs) and Silica Nano particles (SNPs) were added to an epoxy-based PC to examine how the nanoparticles affect the bond strength of PC to a steel substrate. Slant shear tests were used to determine the bond strength of PC incorporating nanomaterials to steel; results reveal that PC incorporating nanomaterials has an improved bond strength to steel substrate compared with neat PC. In particular, ANPs improve the bond strength by 51% over neat PC. Local shear stresses, extracted from Finite Element (FE) analysis of the slant shear test, were found to be as much as twice the apparent/average shear/bond strength. These results suggest that the impact of nanomaterials is higher than that shown by the apparent strength. Fourier Transform Infrared (FTIR) measurements of epoxy with and without nanomaterials showed ANPs to influence curing of epoxy, which might explain the improved bond strength of PC incorporating ANPs. C1 [Douba, A.; Genedy, M.; Stormont, J.; Taha, M. M. Reda] Univ New Mexico, Dept Civil Engn, MSC01 1070,1 Univ New Mexico, Albuquerque, NM 87131 USA. [Matteo, E. N.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Kandil, U. F.] Egyptian Petr Res Inst, Polymer Nanocomposite Ctr, Cairo 11727, Egypt. RP Taha, MMR (reprint author), Univ New Mexico, Dept Civil Engn, MSC01 1070,1 Univ New Mexico, Albuquerque, NM 87131 USA. EM mrtaha@unm.edu FU Sandia National Laboratories Laboratory Directed Research and Development (LDRD) Program; U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) [DEFE0009562]; DOE/NETL; agency of the United States Government; U.S. Department of Energy [DE-AC04-94AL85000, SAND2015-11102 J] FX The work was funded, in part, by Sandia National Laboratories Laboratory Directed Research and Development (LDRD) Program. This material is also based upon work supported by the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) under Grant Number DEFE0009562. This project is managed and administered by the DOE/NETL Storage Division and funded by DOE/NETL and cost-sharing partners. This paper was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, 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. The authors like to extend their thanks to Epoxy Chemicals Inc. and Transpo Industries Inc. for donating epoxy materials to the project. The authors also extend their thanks to PhD candidate Amina Mannan (UNM) for her continuous help in conducting and analysis of FTIR.; 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. SAND2015-11102 J. NR 39 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 0143-7496 EI 1879-0127 J9 INT J ADHES ADHES JI Int. J. Adhes. Adhes. PD APR PY 2017 VL 74 BP 77 EP 85 DI 10.1016/j.ijadhadh.2017.01.001 PG 9 WC Engineering, Chemical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA EM8YR UT WOS:000395598100012 ER PT J AU Wu, WT Aubry, N Antaki, JF Massoudi, M AF Wu, Wei-Tao Aubry, Nadine Antaki, James F. Massoudi, Mehrdad TI Flow of a fluid-solid mixture: Normal stress differences and slip boundary condition SO INTERNATIONAL JOURNAL OF NON-LINEAR MECHANICS LA English DT Article DE Slip boundary condition; Mixture theory; Normal stress effects; Shear-thinning fluid; Two-phase flows ID GRANULAR-MATERIALS; CONCENTRATED SUSPENSIONS; WALL SLIP; BLOOD-FLOW; CONSTITUTIVE RELATIONS; CONTINUUM THEORIES; VELOCITY; PARTICLES; COEFFICIENTS; TRANSITION AB In this paper, using mixture theory we study the flow of a dense suspension, composed of solid particles and a fluid; the emphasis is on the influence of the slip boundary condition and the effect of normal stress differences. Very little work has been done considering both the slip at the walls and the normal stress effects in the frame of a two-component flow. In this paper, the stress tensor for the solid component is modeled as a nonlinear fluid which not only includes the viscous effects but also the normal stress effects; the fluid constituent is modeled as a viscous fluid. We look at the flow between two flat plates. C1 [Wu, Wei-Tao; Antaki, James F.] Carnegie Mellon Univ, Dept Biomed Engn, Pittsburgh, PA 15213 USA. [Aubry, Nadine] Northeastern Univ, Dept Mech & Ind Engn, Boston, MA 02115 USA. [Massoudi, Mehrdad] US DOE, NETL, 626 Cochrans Mill Rd,POB 10940, Pittsburgh, PA 15236 USA. RP Massoudi, M (reprint author), US DOE, NETL, 626 Cochrans Mill Rd,POB 10940, Pittsburgh, PA 15236 USA. EM MASSOUDI@NETL.DOE.GOV FU National Natural Science Foundation of China [11272227, 11572212]; Innovation Program for postgraduate in Higher Education Institutions of Jiangsu Province [KYLX15-0405] FX This work is supported by the National Natural Science Foundation of China (Grant nos. 11272227, 11572212) and the Innovation Program for postgraduate in Higher Education Institutions of Jiangsu Province (KYLX15-0405). NR 62 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 0020-7462 EI 1878-5638 J9 INT J NONLIN MECH JI Int. J. Non-Linear Mech. PD APR PY 2017 VL 90 BP 39 EP 49 DI 10.1016/j.ijnonlinmec.2017.01.004 PG 11 WC Mechanics SC Mechanics GA EM3MY UT WOS:000395220500005 ER PT J AU Damle, A Lin, L Ying, LX AF Damle, Anil Lin, Lin Ying, Lexing TI SCDM-k: Localized orbitals for solids via selected columns of the density matrix SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Kohn-Sham density functional theory; Localized orbitals; Brillouin zone sampling; Density matrix; Interpolative decomposition ID WANNIER FUNCTIONS; ELECTRONIC-STRUCTURE AB The recently developed selected columns of the density matrix (SCDM) method (Damle et al. 2015, [16]) is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of delocalized Kohn-Sham orbitals for insulators and semiconductors with r point sampling of the Brillouin zone. In this work we generalize the SCDM method to Kohn-Sham density functional theory calculations with k-point sampling of the Brillouin zone, which is needed for more general electronic structure calculations for solids. We demonstrate that our new method, called SCDM-k, is by construction gauge independent and a natural way to describe localized orbitals. SCDM-k computes localized orbitals without the use of an optimization procedure, and thus does not suffer from the possibility of being trapped in a local minimum. Furthermore, the computational complexity of using SCDM-k to construct orthogonal and localized orbitals scales as 0(N log N) where N is the total number of k-points in the Brillouin zone. SCDM-k is therefore efficient even when a large number of k-points are used for Brillouin zone sampling. We demonstrate the numerical performance of SCDM-k using systems with model potentials in two and three dimensions. (C) 2017 Elsevier Inc. All rights reserved. C1 [Damle, Anil; Lin, Lin] Univ Calif, Dept Math, Berkeley, CA 94720 USA. [Lin, Lin] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Ying, Lexing] Stanford Univ, Inst Computat & Math Engn, Stanford, CA 94305 USA. [Ying, Lexing] Stanford Univ, Dept Math, Stanford, CA 94305 USA. RP Damle, A; Lin, L (reprint author), Univ Calif, Dept Math, Berkeley, CA 94720 USA.; Lin, L (reprint author), Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.; Ying, LX (reprint author), Stanford Univ, Inst Computat & Math Engn, Stanford, CA 94305 USA.; Ying, LX (reprint author), Stanford Univ, Dept Math, Stanford, CA 94305 USA. EM damle@berkeley.edu; linlin@math.berkeley.edu; lexing@math.stanford.edu FU Simons Graduate Research Assistantship; DOE Scientific Discovery through the Advanced Computing (SciDAC) program; DOE Center for Applied Mathematics for Energy Research Applications (CAMERA) program; Alfred P. Sloan fellowship; National Science Foundation [DMS-0846501]; DOE's Advanced Scientific Computing Research program [DE-FCO2-13ER26134/DESC0009409] FX The work of A.D. is partially supported by a Simons Graduate Research Assistantship. The work of L.L. is partially supported by the DOE Scientific Discovery through the Advanced Computing (SciDAC) program, the DOE Center for Applied Mathematics for Energy Research Applications (CAMERA) program, and by an Alfred P. Sloan fellowship. The work of L.Y. is partially supported by the National Science Foundation under grant DMS-0846501 and the DOE's Advanced Scientific Computing Research program under grant DE-FCO2-13ER26134/DESC0009409. The authors thank Eric Bylaska, Sinisa Coh, Felipe da Jornada and Bert de Jong for useful discussions, and the anonymous referees for their help in improving this manuscript. NR 30 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 APR 1 PY 2017 VL 334 BP 1 EP 15 DI 10.1016/j.jcp.2016.12.053 PG 15 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EM3JH UT WOS:000395210500001 ER PT J AU Pan, WX Kim, K Perego, M Tartakovsky, AM Parks, ML AF Pan, Wenxiao Kim, Kyungjoo Perego, Mauro Tartakovsky, Alexandre M. Parks, Michael L. TI Modeling electrokinetic flows by consistent implicit incompressible smoothed particle hydrodynamics SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Smoothed particle hydrodynamics; Electrokinetic flow; Boundary condition; Implicit scheme ID MULTIPHASE SPH METHOD; BOUNDARY-CONDITION; VISCOUS-FLOW; NUMERICAL-SIMULATION; FREE-SURFACE; DYNAMICS; TRANSPORT; MICROSTRUCTURE; ALGORITHMS; EQUATION AB We present a consistent implicit incompressible smoothed particle hydrodynamics (I2SPH) discretization of Navier-Stokes, Poisson-Boltzmann, and advection-diffusion equations subject to Dirichlet or Robin boundary conditions. It is applied to model various two and three dimensional electrokinetic flows in simple or complex geometries. The accuracy and convergence of the consistent I2SPH are examined via comparison with analytical solutions, grid-based numerical solutions, or empirical models. The new method provides a framework to explore broader applications of SPH in microfluidics and complex fluids with charged objects, such as colloids and biomolecules, in arbitrary complex geometries. (C) 2016 Elsevier Inc. All rights reserved. C1 [Pan, Wenxiao] Univ Wisconsin Madison, Dept Mech Engn, Madison, WI 53706 USA. [Kim, Kyungjoo; Perego, Mauro; Parks, Michael L.] Sandia Natl Labs, Ctr Res Comp, Albuquerque, NM USA. [Tartakovsky, Alexandre M.] Pacif Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99352 USA. RP Pan, WX (reprint author), Univ Wisconsin Madison, Dept Mech Engn, Madison, WI 53706 USA. EM wpan9@wisc.edu FU Applied Mathematics Program within the U.S. Department of Energy's (DOE) Office of Advanced Scientific Computing Research , the Collaboratory on Mathematics for Mesoscopic Modeling of Materials (CM4); DOE Office of Science [DE-ACO2-05CH11231]; [DE-AC05-76RL01830]; [DE-AC04-94AL85000] FX This work was supported by the Applied Mathematics Program within the U.S. Department of Energy's (DOE) Office of Advanced Scientific Computing Research as part of the Collaboratory on Mathematics for Mesoscopic Modeling of Materials (CM4). This research also used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility under Contract No. DE-ACO2-05CH11231. Pacific Northwest National Laboratory is operated by Battelle for DOE under Contract DE-AC05-76RL01830. 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. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 68 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 0021-9991 EI 1090-2716 J9 J COMPUT PHYS JI J. Comput. Phys. PD APR 1 PY 2017 VL 334 BP 125 EP 144 DI 10.1016/J.Jcp.2016.12.042 PG 20 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EM3JH UT WOS:000395210500008 ER PT J AU Zhang, DZ Dhakal, TR AF Zhang, Duan Z. Dhakal, Tilak R. TI Shock waves simulated using the dual domain material point method combined with molecular dynamics SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Dual domain material point method; Molecular dynamics; Thermodynamic nonequilibrium ID EMBEDDED-ATOM-METHOD; PULVERIZATION; FORMULATIONS; DUCTILE; METALS; FLOWS AB In this work we combine the dual domain material point method with molecular dynamics in an attempt to create a multiscale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically nonequilibrium state, and conventional constitutive relations or equations of state are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a molecular dynamics simulation of a group of atoms surrounding the material point. Rather than restricting the multiscale simulation in a small spatial region, such as phase interfaces, or crack tips, this multiscale method can be used to consider nonequilibrium thermodynamic effects in a macroscopic domain. This method takes the advantage that the material points only communicate with mesh nodes, not among themselves; therefore molecular dynamics simulations for material points can be performed independently in parallel. The dual domain material point method is chosen for this multiscale method because it can be used in history dependent problems with large deformation without generating numerical noise as material points move across cells, and also because of its convergence and conservation properties. To demonstrate the feasibility and accuracy of this method, we compare the results of a shock wave propagation in a cerium crystal calculated using the direct molecular dynamics simulation with the results from this combined multiscale calculation. (C) 2017 Elsevier Inc. All rights reserved. C1 [Zhang, Duan Z.; Dhakal, Tilak R.] Los Alamos Natl Lab, Div Theoret, Fluid Dynam & Solid Mech Grp, T-3,B216, Los Alamos, NM 87545 USA. RP Zhang, DZ (reprint author), Los Alamos Natl Lab, Div Theoret, Fluid Dynam & Solid Mech Grp, T-3,B216, Los Alamos, NM 87545 USA. EM dzhang@lanl.gov FU Safety and Surety Program; DoD/DOE Munitions Technology Development Program; ASC Program FX The authors would like to acknowledge many useful and in-depth discussions with Dr. Rick M. Rauenzahn of Los Alamos. This work was performed under the auspices of the United States Department of Energy. The Stockpile Safety and Surety Program, the Joint DoD/DOE Munitions Technology Development Program, and the ASC Program provided the financial support for this work. NR 38 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 APR 1 PY 2017 VL 334 BP 240 EP 254 DI 10.1016/j.jcp.2017.01.003 PG 15 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EM3JH UT WOS:000395210500014 ER PT J AU Wang, N Wright, AD Balas, MJ AF Wang, Na Wright, Alan D. Balas, Mark J. TI Disturbance Accommodating Control Design for Wind Turbines Using Solvability Conditions SO JOURNAL OF DYNAMIC SYSTEMS MEASUREMENT AND CONTROL-TRANSACTIONS OF THE ASME LA English DT Article DE wind turbine; disturbance accommodating control; rotor speed regulation; blade load mitigation ID BLADE PITCH CONTROL AB In this paper, solvability conditions for disturbance accommodating control (DAC)have been discussed and applied on wind turbine controller design in above-rated wind speed to regulate rotor speed and to mitigate turbine structural loads. An asymptotically stabilizing DAC controller with disturbance impact on the wind turbine being totally canceled out can be found if certain conditions are fulfilled. Designing a rotor speed regulation controller without steady-state error is important for applying linear control methodology such as DAC on wind turbines. Therefore, solvability conditions of DAC without steady-state error are attractive and can be taken as examples when designing a multitask turbine controller. DAC controllers solved via Moore-Penrose Pseudoinverse and the Kronecker product are discussed, and solvability conditions of using them are given. Additionally, a new solvability condition based on inverting the feed-through D term is proposed for the sake of reducing computational burden in the Kronecker product. Applications of designing collective pitch and independent pitch controllers based on DAC are presented. Recommendations of designing a DAC-based wind turbine controller are given. A DAC controller motivated by the proposed solvability condition that utilizes the inverse of feed-through D term is developed to mitigate the blade flapwise once-perrevolution bending moment together with a standard proportional integral controller in the control loop to assist rotor speed regulation. Simulation studies verify the discussed solvability conditions of DAC and show the effectiveness of the proposed DAC control design methodology. C1 [Wang, Na; Wright, Alan D.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Balas, Mark J.] Embry Riddle Aeronaut Univ, Dept Aerosp Engn, ASME, Daytona Beach, FL 32114 USA. RP Wang, N (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM na.wang@nrel.gov; alan.wright@nrel.gov; balasm@erau.edu 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 23 TC 0 Z9 0 U1 0 U2 0 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0022-0434 EI 1528-9028 J9 J DYN SYST-T ASME JI J. Dyn. Syst. Meas. Control-Trans. ASME PD APR PY 2017 VL 139 IS 4 AR 041007 DI 10.1115/1.4035097 PG 11 WC Automation & Control Systems; Instruments & Instrumentation SC Automation & Control Systems; Instruments & Instrumentation GA EM3AO UT WOS:000395187100007 ER PT J AU Bhinge, R Park, J Law, KH Dornfeld, DA Helu, M Rachuri, S AF Bhinge, Raunak Park, Jinkyoo Law, Kincho H. Dornfeld, David A. Helu, Moneer Rachuri, Sudarsan TI Toward a Generalized Energy Prediction Model for Machine Tools SO JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME LA English DT Article DE computer-integrated manufacturing; machining processes; sustainable manufacturing AB Energy prediction of machine tools can deliver many advantages to a manufacturing enterprise, ranging from energy-efficient process planning to machine tool monitoring. Physics-based energy prediction models have been proposed in the past to understand the energy usage pattern of a machine tool. However, uncertainties in both the machine and the operating environment make it difficult to predict the energy consumption of the target machine reliably. Taking advantage of the opportunity to collect extensive, contextual, energy-consumption data, we discuss a data-driven approach to develop an energy prediction model of a machine tool in this paper. First, we present a methodology that can efficiently and effectively collect and process data extracted from a machine tool and its sensors. We then present a data-driven model that can be used to predict the energy consumption of the machine tool for machining a generic part. Specifically, we use Gaussian process (GP) regression, a nonparametric machine-learning technique, to develop the prediction model. The energy prediction model is then generalized over multiple process parameters and operations. Finally, we apply this generalized model with a method to assess uncertainty intervals to predict the energy consumed by any part of the machine using a Mori Seiki NVD1500 machine tool. Furthermore, the same model can be used during process planning to optimize the energy-efficiency of a machining process. C1 [Bhinge, Raunak; Dornfeld, David A.] Univ Calif Berkeley, Lab Mfg & Sustainabil, Berkeley, CA 94720 USA. [Park, Jinkyoo; Law, Kincho H.] Stanford Univ, Engn Informat Grp, Stanford, CA 94305 USA. [Helu, Moneer] NIST, Engn Lab, Gaithersburg, MD 20899 USA. [Rachuri, Sudarsan] US DOE, Adv Mfg Off, Off Energy Efficiency & Renewable Energy EERE, Washington, DC 20585 USA. RP Bhinge, R (reprint author), Univ Calif Berkeley, Lab Mfg & Sustainabil, Berkeley, CA 94720 USA. EM raunakbh@berkeley.edu; jkpark11@stanford.edu; law@stanford.edu; dornfeld@berkeley.edu; moneer.helu@nist.gov; sudarsan.rachuri@hq.doe.gov FU Smart Manufacturing Systems Design and Analysis Program at the National Institute of Standards and Technology (NIST) [70NANB12H225, 70NANB12H273] FX The authors acknowledge the support by the Smart Manufacturing Systems Design and Analysis Program at the National Institute of Standards and Technology (NIST), Grant Nos. 70NANB12H225 and 70NANB12H273 awarded to University of California, Berkeley, and to Stanford University, respectively. In addition, the authors appreciate the support of the Machine Tool Technologies Research Foundation (MTTRF) and System Insights for the equipment used in this research. NR 24 TC 0 Z9 0 U1 0 U2 0 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 1087-1357 EI 1528-8935 J9 J MANUF SCI E-T ASME JI J. Manuf. Sci. Eng.-Trans. ASME PD APR PY 2017 VL 139 IS 4 AR 041013 DI 10.1115/1.4034933 PG 12 WC Engineering, Manufacturing; Engineering, Mechanical SC Engineering GA EM2BT UT WOS:000395122100013 ER PT J AU Parish, CM Terrani, KA Kim, YJ Koyanagi, T Katoh, Y AF Parish, Chad M. Terrani, Kurt A. Kim, Young-Jin Koyanagi, Takaaki Katoh, Yutai TI Microstructure and hydrothermal corrosion behavior of NITE-SiC with various sintering additives in LWR coolant environments SO JOURNAL OF THE EUROPEAN CERAMIC SOCIETY LA English DT Article DE Silicon carbide; Liquid phase sintering; Sintering aid; Hydrothermal corrosion; Light water reactor; Scanning transmission electron microscopy; Multivariate statistical analysis ID MULTIVARIATE STATISTICAL-ANALYSIS; SILICON-CARBIDE CERAMICS; SIMS SPECTRUM-IMAGES; PHASE-EQUILIBRIA; WATER; IRRADIATION; FABRICATION; COMPOSITES; OXIDATION; SYSTEM AB Nano-infiltration and transient eutectic phase (NITE) sintering was developed for fabrication of nuclear grade SiC composites. We produced monolithic SiC ceramics using NITE sintering, as candidates for accident-tolerant fuels in light-water reactors (LWRs). In this work, we exposed three different NITE chemistries (yttria-alumina [YA], ceria-zirconia-alumina [CZA], and yttria-zirconia-alumina [YZA]) to autoclave conditions simulating LWR coolant loops. The YZA was most corrosion resistant, followed by CZA, with YA being worst. High-resolution elemental analysis using scanning transmission electron microscopy (STEM) X-ray mapping combined with multivariate statistical analysis (MVSA) datamining helped explain the differences in corrosion. YA-NITE lost all Al from the corroded region and the ytttria reformed into blocky precipitates. The CZA material lost all Al from the corroded area, and the YZA which suffered the least corrosion retained some Al in the corroded region. The results indicate that the YZA-NITE SiC is most resistant to hydrothermal corrosion in the LWR environment. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Parish, Chad M.; Terrani, Kurt A.; Koyanagi, Takaaki; Katoh, Yutai] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Kim, Young-Jin] GE Global Res Ctr, Schenectady, NY 12309 USA. RP Parish, CM (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM parishcm@ornl.gov FU Advanced Fuels Campaign of the Fuel Cycle R&D program in the Office of Nuclear Energy, US Department of Energy FX The aid and technical insights of James Kiggans and Rachel Seibert during material preparation and characterization is gratefully acknowledged. The work presented in this paper was supported by the Advanced Fuels Campaign of the Fuel Cycle R&D program in the Office of Nuclear Energy, US Department of Energy. This research was performed using instrumentation (FEI Talos F200XS/TEM) provided by the Department of Energy, Office of Nuclear Energy, Fuel Cycle R&D Program and the Nuclear Science User Facilities. NR 49 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 0955-2219 EI 1873-619X J9 J EUR CERAM SOC JI J. Eur. Ceram. Soc. PD APR PY 2017 VL 37 IS 4 BP 1261 EP 1279 DI 10.1016/j.jeurceramsoc.2016.11.033 PG 19 WC Materials Science, Ceramics SC Materials Science GA EL2XB UT WOS:000394482700012 ER PT J AU Aman, A Jordan, R Chen, Y Stadelmann, R Lugovy, M Orlovskaya, N Payzant, EA dela Cruz, C Reece, MJ Graule, T Kuebler, J AF Aman, Amjad Jordan, Ryan Chen, Yan Stadelmann, Richard Lugovy, Mykola Orlovskaya, Nina Payzant, E. Andrew dela Cruz, Clarina Reece, Michael J. Graule, Thomas Kuebler, Jakob TI Non-congruence of high-temperature mechanical and structural behaviors of LaCoO3 based perovskites SO JOURNAL OF THE EUROPEAN CERAMIC SOCIETY LA English DT Article DE Lanthanum cobaltite; Powder diffraction; Raman spectroscopy; Young's modulus; Temperature dependence; Hysteresis ID CATALYTIC-PROPERTIES; ELASTIC PROPERTIES; CATHODE MATERIALS; CERAMICS; TRANSITION; LA0.58SR0.4CO0.2FE0.8O3-DELTA; FERROELASTICITY; OXIDATION; MODULUS; DOMAINS AB This paper presents the mechanical behavior of LaCoO3 and La0.8Ca0.2CoO3 ceramics under four -point bending in which the two cobaltites are subjected to a low stress of -8 MPa at temperatures ranging from room temperature to 1000 C-o. Unexpected stiffening is observed in pure LaCo03 in the 700-900 C-o temperature range, leading to a significant increase in the measured Young's modulus, whereas 120.8 Cao2CoO(3) exhibits softening from 100 C-o to 1000 C-o, as expected for most materials upon heating. Neutron diffraction, X-ray diffraction and micro -Raman spectroscopy are used to study the crystal structure of the two materials in the RT-1000 C-o temperature range. Despite a detailed study, there is no conclusive evidence to explain the stiffening behavior observed in pure LaCoO3 as opposed to the softening behavior in Lau Ca0.2CoO3 at high temperatures (above 500 C-o).(C) 2016 Elsevier Ltd. All rights reserved. C1 [Aman, Amjad; Jordan, Ryan; Chen, Yan; Stadelmann, Richard; Lugovy, Mykola; Orlovskaya, Nina] Univ Cent Florida, Dept Mech & Aerosp Engn, Orlando, FL 32816 USA. [Payzant, E. Andrew] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Lugovy, Mykola] Inst Problems Mat Sci, UA-03142 Kiev, Ukraine. [dela Cruz, Clarina] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [Reece, Michael J.] Univ London, Sch Engn & Mat Sci, Mile End Rd, London E1 4NS, England. [Graule, Thomas; Kuebler, Jakob] Swiss Fed Labs Mat Sci & Technol, Lab High Performance Ceram, Empa, Ueberlandstr 129, CH-8600 Dubendorf, Switzerland. RP Orlovskaya, N (reprint author), 4000 Cent Florida Blvd, Orlando, FL 32816 USA. EM Nina.Orlovskaya@ucf.edu FU National Science Foundation [0968911, 1030833, 0748364]; U.S. Department of Energy FX This work was supported by the National Science Foundation [grant numbers: 0968911, 1030833, 0748364]. A portion of this research 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. NR 50 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 0955-2219 EI 1873-619X J9 J EUR CERAM SOC JI J. Eur. Ceram. Soc. PD APR PY 2017 VL 37 IS 4 BP 1563 EP 1576 DI 10.1016/j.jeurceramsoc.2016.11.005 PG 14 WC Materials Science, Ceramics SC Materials Science GA EL2XB UT WOS:000394482700045 ER PT J AU Petit, C Meille, S Maire, E Gremillard, L Adrien, J Lau, GY Tomsia, AP AF Petit, Clemence Meille, Sylvain Maire, Eric Gremillard, Laurent Adrien, Jerome Lau, Grace Y. Tomsia, Antoni P. TI Fracture behavior of robocast HA/beta-TCP scaffolds studied by X-ray tomography and finite element modeling SO JOURNAL OF THE EUROPEAN CERAMIC SOCIETY LA English DT Article DE Calcium phosphate; Porous ceramics; X-ray tomography; Mechanical behavior; Finite element modeling ID POROUS HYDROXYAPATITE SCAFFOLDS; CALCIUM-PHOSPHATE SCAFFOLDS; BETA-TRICALCIUM PHOSPHATE; MECHANICAL-PROPERTIES; CELLULAR MATERIALS; BONE; COMPRESSION; CERAMICS; POROSITY; SUBSTITUTES AB Hydroxyapatite (HA)/alpha-tricalcium phosphate (alpha-TCP) cellular composites were fabricated by robocasting. Polymeric beads were intentionally added into the solid rods of the samples to generate artificial defects in order to characterize their influence on the fracture behavior in uniaxial compression. The samples were characterized by X-ray tomography at two resolutions to observe their architectural and microstructural features, for the latter using a local tomography mode. Then ex situ compression tests were performed to follow the deformation of the sample at low resolution by tomography. The images showed a brittle-like behavior with the propagation of a main crack parallel to the compression direction. Finally, the high-resolution images of the initial sample were processed to create a finite element (FE) model of the whole sample and including the presence of artificial defects in the struts. The ex situ test and the modeling show the influence of the artificial defects on the crack initiation. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Petit, Clemence; Meille, Sylvain; Maire, Eric; Gremillard, Laurent; Adrien, Jerome] Univ Lyon, MATEIS CNRS UMR5510, INSA Lyon, F-69621 Villeurbanne, France. [Lau, Grace Y.; Tomsia, Antoni P.] Lawrence Berkeley Natl Lab, Div Mat Sci, One Cyclotron Rd, Berkeley, CA 94720 USA. RP Meille, S (reprint author), Univ Lyon, MATEIS CNRS UMR5510, INSA Lyon, F-69621 Villeurbanne, France. EM sylvain.meille@insa-lyon.fr FU National Institute of Dental and Craniofacial Research of the National Institutes of Health [1R01 DE015633]; French Ministry of Education and Research FX Research reported in this publication was supported by the National Institute of Dental and Craniofacial Research of the National Institutes of Health under award number 1R01 DE015633 and by the French Ministry of Education and Research (grant for C. Petit PhD, 2012-2015). NR 50 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 0955-2219 EI 1873-619X J9 J EUR CERAM SOC JI J. Eur. Ceram. Soc. PD APR PY 2017 VL 37 IS 4 BP 1735 EP 1745 DI 10.1016/j.jeurceramsoc.2016.11.035 PG 11 WC Materials Science, Ceramics SC Materials Science GA EL2XB UT WOS:000394482700064 ER PT J AU Coble, J Orton, C Schwantes, J AF Coble, Jamie Orton, Christopher Schwantes, Jon TI Multivariate analysis of gamma spectra to characterize used nuclear fuel SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Used nuclear fuel; Fuel characterization; Multivariate analysis; Gamma spectroscopy ID PARTIAL LEAST-SQUARES; STATISTICAL VARIABLES; PRINCIPAL COMPONENTS; COMPLEX AB The Multi-Isotope Process (MIP) Monitor provides an efficient means to monitor the process conditions in used nuclear fuel reprocessing facilities to support process verification and validation. The MIP Monitor applies multivariate analysis to gamma spectroscopy of key stages in the reprocessing stream in order to detect small changes in the gamma spectrum, which may indicate changes in process conditions. This research extends the MIP Monitor by characterizing a used fuel sample after initial dissolution according to the type of reactor of origin (pressurized or boiling water reactor; PWR and BWR, respectively), initial enrichment, burn up, and cooling time. Simulated gamma spectra were used to develop and test three fuel characterization algorithms. The classification and estimation models employed are based on the partial least squares regression (PLS) algorithm. A PLS discriminate analysis model was developed which perfectly classified reactor type for the three PWR and three BWR reactor designs studied. Locally weighted PLS models were fitted on-the-fly to estimate the remaining fuel characteristics. For the simulated gamma spectra considered, burn up was predicted with 0.1% root mean squared percent error (RMSPE) and both cooling time and initial enrichment with approximately 2% RMSPE. This approach to automated fuel characterization can be used to independently verify operator declarations of used fuel characteristics and to inform the MIP Monitor anomaly detection routines at later stages of the fuel reprocessing stream to improve sensitivity to changes in operational parameters that may indicate issues with operational control or malicious activities. C1 [Coble, Jamie] Univ Tennessee, 210 Pasqua Engn Bldg, Knoxville, TN 37996 USA. [Orton, Christopher; Schwantes, Jon] Pacif NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. RP Coble, J (reprint author), Univ Tennessee, 210 Pasqua Engn Bldg, Knoxville, TN 37996 USA. EM jamie@utk.edu FU US Department of Energy Office of Nuclear Energy (DOE-NE) through the MPACT campaign of the Fuel Cycle Technologies research program FX This work described here was funded by the US Department of Energy Office of Nuclear Energy (DOE-NE) through the MPACT campaign of the Fuel Cycle Technologies research program. The work was performed at Pacific Northwest National Laboratory, operated by Battelle for the US Department of Energy. NR 21 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 APR 1 PY 2017 VL 850 BP 18 EP 24 DI 10.1016/j.nima.2017.01.030 PG 7 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EM3MN UT WOS:000395219400004 ER PT J AU Bailey, VL Smith, AP Tfaily, M Fansler, SJ Bond-Lamberty, B AF Bailey, V. L. Smith, A. P. Tfaily, M. Fansler, S. J. Bond-Lamberty, B. TI Differences in soluble organic carbon chemistry in pore waters sampled from different pore size domains SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Pore water; Carbon protection; Soil organic carbon; Soil structure; Decomposability ID MICROBIAL COMMUNITY STRUCTURE; RESOLUTION MASS-SPECTROMETRY; ELECTROSPRAY-IONIZATION; MOLECULAR CHARACTERIZATION; SPATIAL HETEROGENEITY; AGRICULTURAL FIELD; SOIL; MATTER; MINERALIZATION; TURNOVER AB Spatial isolation of soil organic carbon (SOC) in different sized pores may be a mechaniSm by which otherwise labile carbon (C) could be protected in soils. When soil water content increases, the hydrologic connectivity of soil pores also increases, allowing greater transport Of SOC and other resources from protected locations, to microbially colonized locations more favorable to decomposition. The heterogeneous distribution of specialized decomposers, C, and other resources throughout the soil ihdicates that the metabolism or persistence of soil C compounds is highly dependent on short-distance transport processes. The objective of this research was to characterize the complexity of C in pore waters held at weak and strong water tensions (effectively soil solution held behind coarse- and fine-pore throats, respectively) and evaluate the microbial decomposability of these pore waters. We saturated intact soil cores and extracted pore waters with increasing suction pressures to sequentially sample pore waters from increasingly fine pore domains. Ultrahigh resolution mass spectrometry of the SOC was used to profile the major biochemical classes (i.e., lipids, proteins, lignin, carbohydrates, and condensed aromatics) of compounds present in the pore waters; some of these samples were then used as substrates for growth of Cellvibrio japonicus (DSMZ 16018), Streptomyces cellulosae (ATCC (R) 25439 (TM)), and Trichoderma reseei (QM6a) in 7 day incubations. The soluble C in finer pores was more complex than the soluble C in coarser pores, and the incubations revealed that the more complex C in these fine pores is not recalcitrant. The decomposition of this complex C led to greater losses of C through respiration than the simpler C from coarser pore waters. Our research suggests that soils that experience repeated cycles of drying and wetting may be accompanied by repeated cycles of increased CO2 fluxes that are driven by i) the transport of C from protected pools into active, ii) the chemical quality of the potentially soluble C, and iii) the type of microorganisms most likely to metabolize this C. (C) 2016 Battelle Memorial Institute. Published by Elsevier Ltd. C1 [Bailey, V. L.; Smith, A. P.; Fansler, S. J.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99354 USA. [Tfaily, M.] Pacific Northwest Natl Lab, Environm & Mol Sci Lab, Richland, WA 99354 USA. [Bond-Lamberty, B.] PNNL Univ Maryland Joint Global Climate Change Re, College Pk, MD 20740 USA. RP Bailey, VL (reprint author), Pacific Northwest Natl Lab, 902 Battelle Blvd,MSIN J4-18, Richland, WA 99352 USA. EM vanessa.bailey@pnnl.gov; peyton.smith@pnnl.gov; malak.tfaily@pnni.gov; sarah.fansler@pnnl.gov; bondlamberty@pnnl.gov OI Bond-Lamberty, Benjamin/0000-0001-9525-4633 FU U.S. Department of Energy, Office of Science, Biological and Environmental Research as part of the Terrestrial Ecosystem Sciences Program; DOE [DE-AC05-76RL01830]; Department of Energy's Office of Biological and Environmental Research FX This research is based on work supported by the U.S. Department of Energy, Office of Science, Biological and Environmental Research as part of the Terrestrial Ecosystem Sciences Program. The Pacific Northwest National Laboratory is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830. A portion of this research was performed using EMSL, a DOE Office of Science user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The authors thank C.R. Hinkle (University of Central Florida) who facilitated access to DWP and whose lab assisted in soil sampling. The authors also thank K. Todd Brown for her help in developing an R package that processes FT-ICR data and R. Clayton, A. Crump, C. McLean, and K.A. Rod for laboratory analyses. NR 50 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 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD APR PY 2017 VL 107 BP 133 EP 143 DI 10.1016/j.soilbio.2016.11.025 PG 11 WC Soil Science SC Agriculture GA EM3KL UT WOS:000395213500016 ER PT J AU Dwivedi, D Riley, WJ Torn, MS Spycher, N Maggi, F Tang, JY AF Dwivedi, D. Riley, W. J. Torn, M. S. Spycher, N. Maggi, F. Tang, J. Y. TI Mineral properties, microbes, transport, and plant-input profiles control vertical distribution and age of soil carbon stocks SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE BAMSI; SOM dynamics; Organo-mineral interactions ID DISSOLVED ORGANIC-CARBON; CLIMATE-CHANGE; SURFACE-AREA; MODEL DEVELOPMENT; TEMPERATE FOREST; WEATHERING RATES; MATTER DYNAMICS; GRASSLAND SOILS; HUMIC-ACID; C DYNAMICS AB The role of organo-mineral interactions, microbial dynamics, and vertical plant input profiles are hypothesized to be important in controlling soil organic matter (SOM) stocks and dynamics. To test this hypothesis, we enhanced and applied a model (Biotic and Abiotic Model of SOM BAMSI) that represents microbial dynamics and organo-mineral interactions integrated with a multiphase reactive transport solver for variably saturated porous media. The model represents aqueous chemistry, aqueous advection and diffusion, gaseous diffusion, sorption processes, bacterial and fungal activity, and archetypal monomer-and polymer-carbon substrate groups, including dead cell wall material. This model structure is fundamentally different, and produces different SOM dynamics, than the pseudo-first order relationships that are used in most site-and global-scale terrestrial SOM models. We simulated two grasslands, a seven-site chronosequence (-3.9-240 K gamma) in Northern California, and a Russian Chernozem site where soils were sampled 100 years apart. We calibrated the model's vertically-resolved soil bulk specific surface area (SBSSA) using observed bulk SOM content, and then tested the model against observed triangle C-14 profiles. The modeled microbial processes, organo-mineral interactions, and vertical aqueous transport produced realistic vertically-resolved predictions of bulk SOM content, triangle C-14 values of SOM, lignin content, and fungi -to-aerobic bacteria biomass ratios. Using sensitivity analyses, we found that vertical carbon input profiles were important controls over the triangle C-14 depth distribution. Shallower carbon input profiles lead to older carbon at depth. In addition, the SBSSA was the dominant control over the magnitude and vertical distribution of SOM stocks. The findings of this study demonstrate the value of explicitly incorporating microbial activity, sorption, and vertical transport into land models to predict SOM dynamics. C1 [Dwivedi, D.; Riley, W. J.; Torn, M. S.; Spycher, N.; Tang, J. Y.] Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Berkeley, CA 94720 USA. [Maggi, F.] Univ Sydney, Sch Civil Engn, Sydney, NSW 2006, Australia. RP Dwivedi, D (reprint author), Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Berkeley, CA 94720 USA. EM DDwivedi@lbl.gov FU Office of Science, Office of Biological and Environmental Research of the US Department of Energy, as part of the Next-Generation Ecosystem Experiment (NGEE Arctic) project [DE-AC02-05CH11231]; TES SFA FX This research was supported by the Director, Office of Science, Office of Biological and Environmental Research of the US Department of Energy, under contract no. DE-AC02-05CH11231, as part of the Next-Generation Ecosystem Experiment (NGEE Arctic) project and the TES SFA. NR 122 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 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD APR PY 2017 VL 107 BP 244 EP 259 DI 10.1016/j.soilbio.2016.12.019 PG 16 WC Soil Science SC Agriculture GA EM3KL UT WOS:000395213500028 ER PT J AU Delaire, C Amrose, S Zhang, MH Hake, J Gadgil, A AF Delaire, Caroline Amrose, Susan Zhang, Minghui Hake, James Gadgil, Ashok TI How do operating conditions affect As(III) removal by iron electrocoagulation? SO WATER RESEARCH LA English DT Article DE Arsenic; Iron electrocoagulation; Operating conditions; pH; Computational model; Synthetic Bengal groundwater ID ARSENIC REMOVAL; GROUNDWATER; OXIDATION; WATER; PHOSPHATE; FE(II); LAKE; FE; PH AB Iron electrocoagulation (Fe-EC) has been shown to effectively remove arsenic from contaminated groundwater at low cost and has the potential to improve access to safe drinking water for millions of people. Understanding how operating conditions, such as the Fe dosage rate and the O-2 recharge rate, affect arsenic removal at different pH values is crucial to maximize the performance of Fe-EC under economic constraints. In this work, we improved upon an existing computational model to investigate the combined effects of pH, Fe dosage rate, and O-2 recharge rate on arsenic removal in Fe-EC. We showed that the impact of the Fe dosage rate strongly depends on pH and on the O-2 recharge rate, which has important practical implications. We identified the process limiting arsenic removal (As(III) oxidation versus As(V) adsorption) at different pH values, which allowed us to interpret the effect of operating conditions on Fe-EC performance. Finally, we assessed the robustness of the trends predicted by the model, which assumes a constant pH, against lab experiments reproducing more realistic conditions where pH is allowed to drift during treatment as a result of equilibration with atmospheric CO2. Our results provide a nuanced understanding of how operating conditions impact arsenic removal by Fe-EC and can inform decisions regarding the operation of this technology in a range of groundwaters. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Delaire, Caroline; Amrose, Susan; Zhang, Minghui; Gadgil, Ashok] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. [Hake, James] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Gadgil, Ashok] Lawrence Berkeley Natl Lab, Energy Technol Area, Berkeley, CA 94720 USA. RP Delaire, C (reprint author), Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. EM caroline.delaire@orange.fr FU Development Impact Lab (USAID) part of the USAID Higher Education Solutions Network [AID-OAA-A-13-00002]; Andrew and Virginia Rudd Family Foundation Chair for Safe Water and Sanitation; Civil and Environmental Engineering Department at UC Berkeley FX The authors want to express their gratitude to Nathan Addy and Akshay Shrivastava for developing the model in Python. This work was supported by the Development Impact Lab (USAID Cooperative Agreement AID-OAA-A-13-00002), part of the USAID Higher Education Solutions Network; by the Andrew and Virginia Rudd Family Foundation Chair for Safe Water and Sanitation administered by the Blum Center for Developing Economies; and by a fellowship to M. Z. from the Civil and Environmental Engineering Department at UC Berkeley. NR 28 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 0043-1354 J9 WATER RES JI Water Res. PD APR 1 PY 2017 VL 112 BP 185 EP 194 DI 10.1016/j.watres.2017.01.030 PG 10 WC Engineering, Environmental; Environmental Sciences; Water Resources SC Engineering; Environmental Sciences & Ecology; Water Resources GA EM9DV UT WOS:000395612400020 PM 28160698 ER PT J AU Atef, N Kukkadapu, G Mohamed, SY Al Rashidi, M Banyon, C Mehl, M Heufer, KA Nasir, EF Alfazazi, A Das, AK Westbrook, CK Pitz, WJ Lu, TF Farooq, A Sun, CJ Curran, HJ Sarathy, SM AF Atef, Nour Kukkadapu, Goutham Mohamed, Samah Y. Al Rashidi, Mariam Banyon, Colin Mehl, Marco Heufer, Karl Alexander Nasir, Ehson F. Alfazazi, A. Das, Apurba K. Westbrook, Charles K. Pitz, William J. Lu, Tianfeng Farooq, Aamir Sun, Chih-Jen Curran, Henry J. Sarathy, S. Mani TI A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics SO COMBUSTION AND FLAME LA English DT Article DE Iso-Octane; Combustion kinetics; Thermodynamics; Gauche; Alternative isomerisation ID RAPID COMPRESSION MACHINE; LAMINAR BURNING VELOCITIES; ISO-OCTANE/AIR MIXTURES; SHOCK-TUBE MEASUREMENTS; IGNITION DELAY-TIME; PRESSURE RATE RULES; N-HEPTANE; ELEVATED PRESSURES; RADICAL REACTION; PENTANE ISOMERS AB Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (OOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632-1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry. (C) 2016 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Atef, Nour; Mohamed, Samah Y.; Al Rashidi, Mariam; Nasir, Ehson F.; Alfazazi, A.; Farooq, Aamir; Sarathy, S. Mani] King Abdullah Univ Sci & Technol KAUST, Clean Combust Res Ctr CCRC, Thuwal 239556900, Saudi Arabia. [Kukkadapu, Goutham; Das, Apurba K.; Sun, Chih-Jen] Univ Connecticut, Dept Mech Engn, Storrs, CT USA. [Banyon, Colin; Heufer, Karl Alexander; Curran, Henry J.] Natl Univ Ireland, Combust Chem Ctr, Sch Chem, Ryan Inst, Galway, Ireland. [Mehl, Marco; Westbrook, Charles K.; Pitz, William J.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Lu, Tianfeng] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA. RP Atef, N; Sarathy, SM (reprint author), King Abdullah Univ Sci & Technol KAUST, Clean Combust Res Ctr CCRC, Thuwal 239556900, Saudi Arabia. EM nour.atef88@hotmail.com; Mani.sarathy@kaust.edu.sa FU Saudi Aramco; King Abdullah University of Science and Technology (KAUST); National Science Foundation [CBET-1402231]; U.S. Department of Energy, Vehicle Technologies Office; U.S. Department of Energy by Lawrence Livermore National Laboratories [DE-AC52-07NA27344] FX The authors are grateful of insightful scientific discussions with Dr. Zhandong Wang (KAUST), Dr. Kuiwen Zhang (NUIG), Dr. John Bugler (NUIG), and Dr. Jihad Badra (Saudi Aramco). The presented work was supported by Saudi Aramco under the FUELCOM program and by the King Abdullah University of Science and Technology (KAUST) with competitive research funding given to the Clean Combustion Research Center (CCRC). The work at UCONN was supported by the National Science Foundation under Grant No. CBET-1402231. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344. NR 97 TC 0 Z9 0 U1 7 U2 7 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD APR PY 2017 VL 178 BP 111 EP 134 DI 10.1016/j.combustflame.2016.12.029 PG 24 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP0JI UT WOS:000397073200010 ER PT J AU Chen, YL Wolk, B Mehl, M Cheng, WK Chen, JY Dibble, RW AF Chen, Yulin Wolk, Benjamin Mehl, Marco Cheng, Wai K. Chen, Jyh-Yuan Dibble, Robert W. TI Development of a reduced chemical mechanism targeted for a 5-component gasoline surrogate: A case study on the heat release nature in a GCI engine SO COMBUSTION AND FLAME LA English DT Article DE Mechanism; Reduction; Surrogate; Stratification; GCI ID INTERNAL-COMBUSTION ENGINES; PARTIAL FUEL STRATIFICATION; COMPRESSION-IGNITION ENGINES; PREMIXED COMBUSTION; HCCI ENGINES; ALGORITHMS; REDUCTION; MIXTURES; FUTURE; GRAPH AB Gasoline Compression Ignition (GCI) is a promising engine operating mode that can reduce maximum pressure rise rate (MPRR) without knock tendency and better control the combustion phasing compared to the Homogeneous Charge Compression Ignition (HCCI) by using a late direct-injection (DI). In this study, a 107-species reduced mechanism and a 207-species skeletal mechanism were developed using the Computer Assisted Reduction Mechanism (CARM) and validated under engine conditions for a newly developed 5-component surrogate for a Haltermann 437 certification gasoline (AKI=93). Then, 3D computational fluid dynamics (CFD) simulations with an optimized grid size determined by a grid convergence study were performed with the 107-species reduced mechanism and the 5-component certification gasoline surrogate. Two experimental boosted GCI cases with similar, moderate MPRR and heat release parameters, but different second DI timings (-52 degrees aTDC and -5 degrees aTDC), were validated and analyzed. For the -52 degrees aTDC DI case, the combustion can be interpreted as a partially sequential auto-ignition due to the competition between the charge cooling effect and the equivalence ratio (phi)-sensitive effect of the stratified mixture, which is responsible for mitigating the MPRR. For the -5 degrees aTDC DI case, the combustion can be decoupled into a partially sequential auto-ignition and a subsequent non-premixed combustion by the DI fuel near top dead center in the compression stroke. The MPRR is relaxed through the slow, mixing-limited combustion between the injected fuel and the premixed mixture. (C) 2016 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Chen, Yulin; Chen, Jyh-Yuan; Dibble, Robert W.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Wolk, Benjamin] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Mehl, Marco] Lawrence Livermore Natl Lab, Div Chem Sci, Livermore, CA 94550 USA. [Cheng, Wai K.] MIT, Sloan Automot Lab, Cambridge, MA 02139 USA. RP Chen, YL (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. EM yulinchen@berkeley.edu FU National Science Foundation; U.S. Department of Energy [CBET-1258653]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work at the University of California Berkeley was supported by National Science Foundation and U.S. Department of Energy under award No. CBET-1258653. The portion of this 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. Thanks Dr. Wenwen Sang for the experimental data support. NR 47 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD APR PY 2017 VL 178 BP 268 EP 276 DI 10.1016/j.combustflame.2016.12.018 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP0JI UT WOS:000397073200021 ER PT J AU Pham, TA Ping, Y Galli, G AF Tuan Anh Pham Ping, Yuan Galli, Giulia TI Modelling heterogeneous interfaces for solar water splitting SO NATURE MATERIALS LA English DT Review ID 1ST PRINCIPLES SIMULATIONS; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-ENERGY LEVELS; MOLECULAR-DYNAMICS; HYBRID FUNCTIONALS; LIQUID WATER; 1ST-PRINCIPLES; PHOTOANODES; CATALYSTS; SEMICONDUCTORS AB The generation of hydrogen from water and sunlight offers a promising approach for producing scalable and sustainable carbon-free energy. The key of a successful solar-to-fuel technology is the design of efficient, long-lasting and low-cost photoelectrochemical cells, which are responsible for absorbing sunlight and driving water splitting reactions. To this end, a detailed understanding and control of heterogeneous interfaces between photoabsorbers, electrolytes and catalysts present in photoelectrochemical cells is essential. Here we review recent progress and open challenges in predicting physicochemical properties of heterogeneous interfaces for solar water splitting applications using first-principles-based approaches, and highlights the key role of these calculations in interpreting increasingly complex experiments. C1 [Tuan Anh Pham] Lawrence Livermore Natl Lab, Quantum Simulat Grp, Livermore, CA 94551 USA. [Ping, Yuan] Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Ping, Yuan] Univ Calif Santa Cruz, Dept Chem & Biochem, Santa Cruz, CA 95064 USA. [Galli, Giulia] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. RP Pham, TA (reprint author), Lawrence Livermore Natl Lab, Quantum Simulat Grp, Livermore, CA 94551 USA.; Ping, Y (reprint author), Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.; Ping, Y (reprint author), Univ Calif Santa Cruz, Dept Chem & Biochem, Santa Cruz, CA 95064 USA.; Galli, G (reprint author), Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. EM pham16@llnl.gov; yuanping@ucsc.edu; gagalli@uchicago.edu FU NSF-CCI grant [CHE-1305124]; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Lawrence Fellowship FX This work was supported by the NSF-CCI grant (CHE-1305124). Part of this work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. T.A.P. acknowledges support from the Lawrence Fellowship. We thank B. Wood, T. Ogitsu and E. Schwegler for useful discussions. NR 113 TC 0 Z9 0 U1 22 U2 22 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 APR PY 2017 VL 16 IS 4 BP 401 EP 408 DI 10.1038/NMAT4803 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EP8BI UT WOS:000397600500008 PM 28068314 ER PT J AU Eley, S Miura, M Maiorov, B Civale, L AF Eley, S. Miura, M. Maiorov, B. Civale, L. TI Universal lower limit on vortex creep in superconductors SO NATURE MATERIALS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTORS; MAGNETIC-RELAXATION; FLUX-CREEP; THIN-FILMS AB Superconductors are excellent testbeds for studying vortices, topological excitations that also appear in superfluids, liquid crystals and Bose-Einstein condensates. Vortex motion can be disruptive; it can cause phase transitions(1), glitches in pulsars(2), and losses in superconducting microwave circuits(3), and it limits the current-carrying capacity of superconductors(4). Understanding vortex dynamics is fundamentally and technologically important, and the competition between thermal energy and energy barriers defined by material disorder is not completely understood. Specifically, early measurements of thermally activated vortex motion (creep) in iron-based superconductors unveiled fast rates (S) comparable to measurements of YBa2Cu3O7-delta (refs 5-10). This was puzzling because S is thought to somehow correlate with the Ginzburg number (Gi), and Gi is significantly lower in most iron-based superconductors than in YBa2Cu3O7-delta. Here, we report very slow creep in BaFe2(As0.67P0.33)(2) films, and propose the existence of a universal minimum realizable S similar to Gi(1/2)(T/T-c) (T-c is the superconducting transition temperature) that has been achieved in our films and few other materials, and is violated by none. This limitation provides new clues about designing materials with slow creep and the interplay between material parameters and vortex dynamics. C1 [Eley, S.; Maiorov, B.; Civale, L.] Los Alamos Natl Lab, Condensed Matter & Magnet Sci, Los Alamos, NM 87545 USA. [Miura, M.] Seikei Univ, Grad Sch Sci & Technol, 3-3-1 Kichijoji Kitamachi, Musashino, Tokyo 1808633, Japan. RP Eley, S (reprint author), Los Alamos Natl Lab, Condensed Matter & Magnet Sci, Los Alamos, NM 87545 USA. EM seley@lanl.gov OI Eley, Serena/0000-0002-2928-5316 FU US DOE, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; Japan Society for the Promotion of Science through the 'Funding Program for World-Leading Innovation R&D on Science and Technology'; JSPS KAKENHI [26709076] FX This work was funded by the US DOE, Office of Basic Energy Sciences, Materials Sciences and Engineering Division (S.E., B.M. and L.C.). Sample fabrication was supported by the Japan Society for the Promotion of Science through the 'Funding Program for World-Leading Innovation R&D on Science and Technology'. M.M. was supported by JSPS KAKENHI (26709076). NR 36 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 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD APR PY 2017 VL 16 IS 4 BP 409 EP + DI 10.1038/NMAT4840 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EP8BI UT WOS:000397600500009 PM 28191897 ER PT J AU van de Burgt, Y Lubberman, E Fuller, EJ Keene, ST Faria, GC Agarwal, S Marinella, MJ Talin, AA Salleo, A AF van de Burgt, Yoeri Lubberman, Ewout Fuller, Elliot J. Keene, Scott T. Faria, Gregorio C. Agarwal, Sapan Marinella, Matthew J. Talin, A. Alec Salleo, Alberto TI A non-volatile organic electrochemical device as a low-voltage artificial synapse for neuromorphic computing SO NATURE MATERIALS LA English DT Article ID PHASE-CHANGE MEMORY; NEURAL-NETWORKS; TRANSISTORS; PLASTICITY; MEMRISTOR; POLYMER AB The brain is capable of massively parallel information processing while consuming only similar to 1-100 fJ per synaptic event(1,2). Inspired by the efficiency of the brain, CMOS-based neural architectures(3) and memristors(4,5) are being developed for pattern recognition and machine learning. However, the volatility, design complexity and high supply voltages for CMOS architectures, and the stochastic and energy-costly switching of memristors complicate the path to achieve the interconnectivity, information density, and energy efficiency of the brain using either approach. Here we describe an electrochemical neuromorphic organic device (ENODe) operating with a fundamentally different mechanism from existing memristors. ENODe switches at low voltage and energy (<10 pJ for 10(3) mu m(2) devices), displays >500 distinct, non-volatile conductance states within a similar to 1V range, and achieves high classification accuracy when implemented in neural network simulations. Plastic ENODes are also fabricated on flexible substrates enabling the integration of neuromorphic functionality in stretchable electronic systems(6,7). Mechanical flexibility makes ENODes compatible with three-dimensional architectures, opening a path towards extreme interconnectivity comparable to the human brain. C1 [van de Burgt, Yoeri; Lubberman, Ewout; Keene, Scott T.; Faria, Gregorio C.; Salleo, Alberto] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Lubberman, Ewout] Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands. [Fuller, Elliot J.; Agarwal, Sapan; Talin, A. Alec] Sandia Natl Labs, Livermore, CA 94551 USA. [Faria, Gregorio C.] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13566590 Sao Carlos, SP, Brazil. [Marinella, Matthew J.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [van de Burgt, Yoeri] Eindhoven Univ Technol, Microsyst, NL-5612 AJ Eindhoven, Netherlands. [van de Burgt, Yoeri] Eindhoven Univ Technol, Inst Complex Mol Syst, NL-5612 AJ Eindhoven, Netherlands. RP Salleo, A (reprint author), Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA.; Talin, AA (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM aatalin@sandia.gov; asalleo@stanford.edu FU National Science Foundation [DMR 1507826]; Keck Faculty Scholar Funds; Neurofab at Stanford; Stanford Graduate Fellowship; Sandia's Laboratory-Directed Research and Development (LDRD) Program under the Hardware Acceleration of Adaptive Neural Algorithms (HAANA) Grand Challenge; Nanostructures for Electrical Energy Storage (NEES-II), an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences [DESC0001160]; US Department of Energy's National Nuclear Security Administration [DE-AC0494AL85000]; Holland Scholarship; University of Groningen Scholarship for Excellent Students; Hendrik Muller Vaderlandschfonds; Schimmel Schuurman van Outerenstichting; Fundatie Vrijvrouwe van Renswoude te Delft; Fundatie Vrijvrouwe van Renswoude te 's Gravenhage; Marco Polo fund; INCT/INEO; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP); Brazilian National Council (CNPq/Science without Borders Project) [2013/21034-0, 201753/2014-6] FX A.S. gratefully acknowledges financial support from the National Science Foundation (Award #DMR 1507826). Y.v.d.B. was supported by the Keck Faculty Scholar Funds and the Neurofab at Stanford. S.T.K. was supported by the Stanford Graduate Fellowship fund. Help from J. Rivnay in making small devices is gratefully acknowledged. This work was supported in part by Sandia's Laboratory-Directed Research and Development (LDRD) Program under the Hardware Acceleration of Adaptive Neural Algorithms (HAANA) Grand Challenge. E.J.F. and A.A.T. were also supported by Nanostructures for Electrical Energy Storage (NEES-II), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award number DESC0001160. 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-AC0494AL85000. E.L. also acknowledges the support of Holland Scholarship, University of Groningen Scholarship for Excellent Students, Hendrik Muller Vaderlandschfonds, Schimmel Schuurman van Outerenstichting, Fundatie Vrijvrouwe van Renswoude te Delft, Fundatie Vrijvrouwe van Renswoude te 's Gravenhage, Marco Polo fund. G.C.F. acknowledges INCT/INEO, the Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) and the Brazilian National Council (CNPq/Science without Borders Project) for financial support through project numbers 2013/21034-0 and 201753/2014-6. NR 32 TC 1 Z9 1 U1 25 U2 25 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 APR PY 2017 VL 16 IS 4 BP 414 EP + DI 10.1038/NMAT4856 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EP8BI UT WOS:000397600500010 PM 28218920 ER PT J AU Zhong, L Sansoz, F He, Y Wang, CM Zhang, Z Mao, SX AF Zhong, Li Sansoz, Frederic He, Yang Wang, Chongmin Zhang, Ze Mao, Scott X. TI Slip-activated surface creep with room-temperature super-elongation in metallic nanocrystals SO NATURE MATERIALS LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; DISLOCATION NUCLEATION; MECHANICAL-PROPERTIES; DEFORMATION; PLASTICITY; SIZE; NANOWIRES; NICKEL; SUPERPLASTICITY; DIFFUSION AB Nanoscale metallic crystals have been shown to follow a 'smaller is stronger' trend. However, they usually suffer from low ductility due to premature plastic instability by source-limited crystal slip. Here, by performing in situ atomic-scale transmission electron microscopy, we report unusual room-temperature super-elongation without softening in face-centred-cubic silver nanocrystals, where crystal slip serves as a stimulus to surface diffusional creep. This interplay mechanism is shown experimentally and theoretically to govern the plastic deformation of nanocrystals over a material-dependent sample diameter range between the lower and upper limits for nanocrystal stability by surface diffusional creep and dislocation plasticity, respectively, which extends far beyond the maximum size for pure diffusion-mediated deformation (for example, Coble-type creep). This work provides insight into the atomic-scale coupled diffusive-displacive deformation mechanisms, maximizing ductility and strength simultaneously in nanoscale materials. C1 [Zhong, Li; He, Yang; Mao, Scott X.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Sansoz, Frederic] Univ Vermont, Dept Mech Engn, Burlington, VT 05405 USA. [Sansoz, Frederic] Univ Vermont, Mat Sci Program, Burlington, VT 05405 USA. [Wang, Chongmin] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Zhang, Ze] Zhejiang Univ, Dept Mat Sci & Engn, Hangzhou 310027, Peoples R China. [Zhang, Ze] Zhejiang Univ, State Key Lab Silicon Mat, Hangzhou 310027, Peoples R China. RP Mao, SX (reprint author), Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA.; Sansoz, F (reprint author), Univ Vermont, Dept Mech Engn, Burlington, VT 05405 USA.; Sansoz, F (reprint author), Univ Vermont, Mat Sci Program, Burlington, VT 05405 USA. EM frederic.sansoz@uvm.edu; sxm2@pitt.edu FU NSF through University of Pittsburgh [CMMI 1536811]; US Department of Energy (DOE) Office of Science by Los Alamos National Laboratory [DE-AC52-06NA25396]; Sandia National Laboratories [DE-AC04-94AL85000]; US Department of Energy, Office of Biological and Environmental Research; US Department of Energy [DE-AC05-76RLO1830]; NSF [DMR-1410646, ACI-1053575] FX S.X.M. acknowledges support from NSF CMMI 1536811 through University of Pittsburgh. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the US Department of Energy (DOE) Office of Science by Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DE-AC04-94AL85000), and at the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by US Department of Energy, Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle for the US Department of Energy under contract DE-AC05-76RLO1830. F.S. acknowledges support from NSF grant No. DMR-1410646 and the computational resources provided by the Extreme Science and Engineering Discovery Environment (XSEDE) supported by NSF grant No. ACI-1053575. NR 50 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 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD APR PY 2017 VL 16 IS 4 BP 439 EP + DI 10.1038/NMAT4813 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EP8BI UT WOS:000397600500014 PM 27893723 ER PT J AU Hussain, H Tocci, G Woolcot, T Torrelles, X Pang, CL Humphrey, DS Yim, CM Grinter, DC Cabailh, G Bikondoa, O Lindsay, R Zegenhagen, J Michaelides, A Thornton, G AF Hussain, H. Tocci, G. Woolcot, T. Torrelles, X. Pang, C. L. Humphrey, D. S. Yim, C. M. Grinter, D. C. Cabailh, G. Bikondoa, O. Lindsay, R. Zegenhagen, J. Michaelides, A. Thornton, G. TI Structure of a model TiO2 photocatalytic interface SO NATURE MATERIALS LA English DT Article ID RUTILE TIO2(110) SURFACE; MOLECULAR-DYNAMICS; BAND-GAP; WATER; ADSORPTION; DISSOCIATION; NUCLEATION; CHEMISTRY; OXIDATION; PRESSURE AB The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile single-crystal TiO2(110) interface with water. This has provided an atomic-level understanding of the water-TiO2 interaction. However, nearly all of the previous studies of water/TiO2 interfaces involve water in the vapour phase. Here, we explore the interfacial structure between liquid water and a rutile TiO2(110) surface pre-characterized at the atomic level. Scanning tunnelling microscopy and surface X-ray diffraction are used to determine the structure, which is comprised of an ordered array of hydroxyl molecules with molecular water in the second layer. Static and dynamic density functional theory calculations suggest that a possible mechanism for formation of the hydroxyl overlayer involves the mixed adsorption of O-2 and H2O on a partially defected surface. The quantitative structural properties derived here provide a basis with which to explore the atomistic properties and hence mechanisms involved in TiO2 photocatalysis. C1 [Hussain, H.; Tocci, G.; Woolcot, T.; Pang, C. L.; Humphrey, D. S.; Yim, C. M.; Grinter, D. C.; Michaelides, A.; Thornton, G.] UCL, London Ctr Nanotechnol, 20 Gordon St, London WC1H OAJ, England. [Hussain, H.; Tocci, G.; Woolcot, T.; Pang, C. L.; Humphrey, D. S.; Yim, C. M.; Grinter, D. C.; Michaelides, A.; Thornton, G.] UCL, Dept Chem, 20 Gordon St, London WC1H OAJ, England. [Hussain, H.; Zegenhagen, J.] ESRF, 6 Rue Jules Horowitz, F-38000 Grenoble, France. [Torrelles, X.] CSIC, Inst Ciencia Mat Barcelona, Campus UAB, Bellaterra 08193, Spain. [Cabailh, G.] UPMC Univ Paris 06, Sorbonne Univ, CNRS, UMR 7588,Inst NanoSci Paris, F-75005 Paris, France. [Bikondoa, O.] Univ Warwick, Dept Phys, Gibbet Hill Rd, Coventry C4 7AL, W Midlands, England. [Lindsay, R.] Univ Manchester, Sch Mat, Corros & Protect Ctr, Sackville St, Manchester M13 9PL, Lancs, England. [Hussain, H.; Zegenhagen, J.] Diamond Light Source Ltd, Diamond House,Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England. [Tocci, G.] Ecole Polytech Fed Lausanne, Sch Engn, Inst Bioengn, Lab Fundamental BioPhoton, CH-1015 Lausanne, Switzerland. [Tocci, G.] Ecole Polytech Fed Lausanne, Sch Engn, Inst Bioengn, Lab Computat Sci & Modeling, CH-1015 Lausanne, Switzerland. [Tocci, G.] Ecole Polytech Fed Lausanne, Sch Engn, Inst Mat Sci & Engn, Lab Fundamental BioPhoton, CH-1015 Lausanne, Switzerland. [Tocci, G.] Ecole Polytech Fed Lausanne, Sch Engn, Inst Mat Sci & Engn, Lab Computat Sci & Modeling, CH-1015 Lausanne, Switzerland. [Tocci, G.] Ecole Polytech Fed Lausanne, Lausanne Ctr Ultrafast Sci, CH-1015 Lausanne, Switzerland. [Grinter, D. C.] Brookhaven Natl Lab, Dept Chem, Bldg 555, Upton, NY 11973 USA. RP Thornton, G (reprint author), UCL, London Ctr Nanotechnol, 20 Gordon St, London WC1H OAJ, England.; Thornton, G (reprint author), UCL, Dept Chem, 20 Gordon St, London WC1H OAJ, England. EM g.thornton@ucl.ac.uk RI COST, CM1104/I-8057-2015 FU EPSRC (UK) [EP/C541898/1]; M.E.C. (Spain) [MAT2015-68760-C2-2-P]; EU ITN SMALL; EU COST Action [CM1104]; ERC [267768, 616121]; Royal Society FX The authors would like to thank M. Nicotra, Y. Zhang and M. Allan for assistance with some measurements. This work was funded by grants from the EPSRC (UK) (EP/C541898/1), M.E.C. (Spain) through project MAT2015-68760-C2-2-P, EU ITN SMALL, EU COST Action CM1104, ERC Advanced Grant (G. Thornton, ENERGYSURF No. 267768), ERC Consolidator Grant (A.M., HeteroIce project No. 616121) and the Royal Society. We are grateful to the London Centre for Nanotechnology and UCL Research Computing for computation resources, and to the UKCP consortium (EP/F036884/1) for access to Archer. NR 52 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 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD APR PY 2017 VL 16 IS 4 BP 461 EP + DI 10.1038/NMAT4793 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EP8BI UT WOS:000397600500017 PM 27842073 ER PT J AU de Almeida, VF Hart, KJ AF de Almeida, Valmor F. Hart, Kevin J. TI Analysis of gas membrane ultra-high purification of small quantities of mono-isotopic silane SO JOURNAL OF MEMBRANE SCIENCE LA English DT Article DE Dense polymeric membrane; Polydimethylsiloxane (PDMS); Cellulose acetate; Purification; Mono-isotopic silane; Gas separation ID FINE PURIFICATION; SEPARATION; PURITY; (SIH4)-SI-30; POLYMERS; MODULE AB A small quantity of high-value, crude, mono-isotopic silane is a prospective gas for a small-scale, high-recovery, ultra-high membrane purification process. This is an unusual application of gas membrane separation for which we provide a comprehensive analysis of a simple purification model. The goal is to develop direct analytic expressions for estimating the feasibility and efficiency of the method, and guide process design; this is only possible for binary mixtures of silane in the dilute limit which is a somewhat realistic case. In addition, analytic solutions are invaluable to verify numerical solutions obtained from computer-aided methods. Hence, here we provide new analytic solutions for the purification loops proposed. Among the common impurities in crude silane, methane poses a special membrane separation challenge since it is chemically similar to silane. Other potential problematic compounds are: ethylene, diborane and ethane (in this order). Nevertheless, we demonstrate, theoretically, that a carefully designed membrane system may be able to purify mono-isotopic, crude silane to electronics-grade level in a reasonable amount of time and expenses. We advocate a combination of membrane materials that preferentially reject heavy impurities based on mobility selectivity, and light impurities based on solubility selectivity. We provide estimates for the purification of significant contaminants of interest. In this study, we suggest cellulose acetate and polydimethylsiloxane as examples of membrane materials on the basis of limited permeability data found in the open literature. We provide estimates on the membrane area needed and priming volume of the cell enclosure for fabrication purposes when using the suggested membrane materials. These estimates are largely theoretical in view of the absence of reliable experimental data for the permeability of silane. Last but not least, future extension of this work to the non dilute limit may apply to the recovery of silane from rejected streams of natural silicon semi-conductor processes. C1 [de Almeida, Valmor F.] Oak Ridge Natl Lab, Div Chem Sci, Chem Separat Grp, Oak Ridge, TN 37831 USA. [Hart, Kevin J.] Oak Ridge Natl Lab, Div Chem Sci, Appl Technol Grp, Oak Ridge, TN 37831 USA. RP de Almeida, VF (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Chem Separat Grp, Oak Ridge, TN 37831 USA. EM dealmeidav@ornl.gov; hartkj@ornl.gov FU U.S. Department of Energy through the Office of Science Nuclear Physics Isotope program; Laboratory Director's Research and Development program of the Oak Ridge National Laboratory for the U.S. Department of Energy [DE-AC05-00OR22725]; UT-Battelle, LLC FX This work was partially sponsored by the U.S. Department of Energy through the Office of Science Nuclear Physics Isotope program, and the Laboratory Director's Research and Development program of the Oak Ridge National Laboratory for the U.S. Department of Energy under contract DE-AC05-00OR22725 with UT-Battelle, LLC. NR 16 TC 0 Z9 0 U1 3 U2 3 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 APR 1 PY 2017 VL 527 BP 164 EP 179 DI 10.1016/j.memsci.2016.12.049 PG 16 WC Engineering, Chemical; Polymer Science SC Engineering; Polymer Science GA EK8SP UT WOS:000394195000019 ER PT J AU Adhikari, B Jones, MG Orme, CJ Wendt, DS Wilson, AD AF Adhikari, Birendra Jones, Michael G. Orme, Christopher J. Wendt, Daniel S. Wilson, Aaron D. TI Compatibility study of nanofiltration and reverse osmosis membranes with 1-cyclohexylpiperidenium bicarbonate solutions SO JOURNAL OF MEMBRANE SCIENCE LA English DT Article DE Forward osmosis; Nanofiltration; Reverse osmosis; Switchable polarity solvent ID ORGANIC-SOLVENT NANOFILTRATION; SWITCHABLE POLARITY SOLVENTS; AMMONIA-CARBON DIOXIDE; DRAW SOLUTE; DESALINATION PROCESS; ENERGY-REQUIREMENTS; POLYMERIC MEMBRANES; PERMEATE FLUX; DRIVEN; PURIFICATION AB Any forward osmosis (FO) based water treatment process using a thermolytic draw solute requires a method to remove/recycle low concentrations of residual draw solute contained in the product water. For switchable polarity solvent forward osmosis (SPS FO) this means the removal of residual tertiary amines from the product water. This study explores membrane filtration of 1-cyclohexylpiperidenium bicarbonate (CHP-H2CO3) draw solute under conditions relevant to the SPS FO process. Fourteen commercially available nanofiltration (NF) and reverse osmosis (RO) membranes were screened. Several NF membranes displayed good chemical compatibility at CHP-H2CO3 concentrations of 2.5 wt% or higher while maintaining fair selectivity, with flux normalized rejection of similar to 80-99% and flux normalized net driving pressure of 80-400 psi for the normalized flux of 20 LMH. Most sea water and brackish water RO membranes tested showed flux normalized rejection of above 98% and flux normalized net driving pressure of 300-900 psi. A two-pass NF/tap(')water (TW) RO system is proposed as an effective low-pressure method to remove residual CHP-H2CO3 from water. C1 [Adhikari, Birendra; Jones, Michael G.; Orme, Christopher J.; Wendt, Daniel S.; Wilson, Aaron D.] Idaho Natl Lab, POB 1625 MS 3732, Idaho Falls, ID 83415 USA. RP Wilson, AD (reprint author), Idaho Natl Lab, POB 1625 MS 3732, Idaho Falls, ID 83415 USA. EM Aaron.Wilson@INL.gov FU United States Department of Energy [DE-AC07-05ID14517]; Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE) Geothermal Technologies Office (GTO) FX The authors would like to thank the reviewers for directing their attention to the use of FNNDP and FNR as especially effective methods for evaluating membrane performance. This work was supported by the United States Department of Energy through contract DE-AC07-05ID14517. Funding was supplied by the Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE) Geothermal Technologies Office (GTO). NR 33 TC 0 Z9 0 U1 2 U2 2 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 APR 1 PY 2017 VL 527 BP 228 EP 235 DI 10.1016/j.memsci.2016.12.017 PG 8 WC Engineering, Chemical; Polymer Science SC Engineering; Polymer Science GA EK8SP UT WOS:000394195000024 ER PT J AU Fallas, JA Ueda, G Sheffler, W Nguyen, V McNamara, DE Sankaran, B Pereira, JH Parmeggiani, F Brunette, TJ Cascio, D Yeates, TR Zwart, P Baker, D AF Fallas, Jorge A. Ueda, George Sheffler, William Nguyen, Vanessa McNamara, Dan E. Sankaran, Banumathi Pereira, Jose Henrique Parmeggiani, Fabio Brunette, T. J. Cascio, Duilio Yeates, Todd R. Zwart, Peter Baker, David TI Computational design of self-assembling cyclic protein homo-oligomers SO NATURE CHEMISTRY LA English DT Article ID DE-NOVO DESIGN; DOCKING; EVOLUTIONARY; PRINCIPLES; HOMODIMER; ASSOCIATION; SPECIFICITY; INTERFACES; SHAPE AB Self-assembling cyclic protein homo-oligomers play important roles in biology, and the ability to generate custom homo-oligomeric structures could enable new approaches to probe biological function. Here we report a general approach to design cyclic homooligomers that employs a new residue-pair-transform method to assess the designability of a protein-protein interface. This method is sufficiently rapid to enable the systematic enumeration of cyclically docked arrangements of a monomer followed by sequence design of the newly formed interfaces. We use this method to design interfaces onto idealized repeat proteins that direct their assembly into complexes that possess cyclic symmetry. Of 96 designs that were characterized experimentally, 21 were found to form stable monodisperse homo-oligomers in solution, and 15 (four homodimers, six homotrimers, six homotetramers and one homopentamer) had solution small-angle X-ray scattering data consistent with the design models. X-ray crystal structures were obtained for five of the designs and each is very close to their corresponding computational model. C1 [Fallas, Jorge A.; Ueda, George; Sheffler, William; Parmeggiani, Fabio; Brunette, T. J.; Baker, David] Univ Washington, Dept Biochem, Seattle, WA 98195 USA. [Fallas, Jorge A.; Ueda, George; Sheffler, William; Nguyen, Vanessa; Parmeggiani, Fabio; Brunette, T. J.; Baker, David] Univ Washington, Inst Prot Design, Seattle, WA 98195 USA. [McNamara, Dan E.; Cascio, Duilio; Yeates, Todd R.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Sankaran, Banumathi; Pereira, Jose Henrique; Zwart, Peter] Berkeley Ctr Struct Biol Mol Biophys & Integrated, Lawrence Berkeley Lab, Berkeley, CA 94720 USA. [Pereira, Jose Henrique] Joint Bioenergy Inst, Emeryville, CA 94608 USA. [Baker, David] Univ Washington, Howard Hughes Med Inst, Seattle, WA 98195 USA. [McNamara, Dan E.] St Jude Childrens Res Hosp, Dept Biol Struct, Memphis, TN 38105 USA. [McNamara, Dan E.] St Jude Childrens Res Hosp, Dept Biol Chem, Memphis, TN 38105 USA. [McNamara, Dan E.] St Jude Childrens Res Hosp, Dept Therapeut, Memphis, TN 38105 USA. RP Baker, D (reprint author), Univ Washington, Dept Biochem, Seattle, WA 98195 USA.; Baker, D (reprint author), Univ Washington, Inst Prot Design, Seattle, WA 98195 USA.; Baker, D (reprint author), Univ Washington, Howard Hughes Med Inst, Seattle, WA 98195 USA. EM dabaker@u.washington.edu FU Howard Hughes Medical Institute (HHMI); Air Force Office for Scientific Research (AFOSR) [FA950-12-10112]; National Science Foundation (NSF) [MCB-1445201, CHE-1332907]; Bill and Melinda Gates Foundation [OPP1120319]; Defense Threat Reduction Agency [HDTRA1-11-C-0026 AM06]; Department of Energy (DOE) [DE-FC02-02ER63421]; National Center for Research Resources [5P41RR015301-10]; National Institute of General Medical Sciences (NIGMS) [P41GM103403-10]; National Institutes of Health (NIH); DOE [DE-AC02-06CH11357]; Advanced Light Source (ALS, Lawrence Berkeley National Laboratory, Berkeley, California Department of Energy) [DE-AC02-05CH11231]; DOE BER IDAT; NIH MINOS [RO1GM105404]; ALS; NIH; NIGMS; HHMI; Director, Office of Science, Office of Basic Energy Sciences of the US DOE [DE-AC02-05CH11231] FX This work was supported by the Howard Hughes Medical Institute (HHMI), Air Force Office for Scientific Research (AFOSR FA950-12-10112), the National Science Foundation (NSF MCB-1445201 and CHE-1332907), the Bill and Melinda Gates Foundation (OPP1120319) and the Defense Threat Reduction Agency (HDTRA1-11-C-0026 AM06). We thank R. Koga and L. Carter for assistance with SEC-MALS. We thank M. Collazo and M. Sawaya supported by Department of Energy (DOE Grant DE-FC02-02ER63421. We thank M. Capel, K. Rajashankar, N. Sukumar, J. Schuermann, I. Kourinov and F. Murphy at Northeastern Collaborative Access Team supported by grants from the National Center for Research Resources (5P41RR015301-10) and the National Institute of General Medical Sciences (NIGMS P41GM103403-10) from the National Institutes of Health (NIH). Use of the APS is supported by the DOE under Contract DE-AC02-06CH11357. X-ray crystallography and SAXS data were collected at the Advanced Light Source (ALS, Lawrence Berkeley National Laboratory, Berkeley, California Department of Energy, contract no. DE-AC02-05CH11231); SAXS datawere collected through the SIBYLS mail-in SAXS program under the aforementioned contract no. and is funded by DOE BER IDAT, NIH MINOS (RO1GM105404) and the ALS, and we thank K. Burnett and G. Hura. The Berkeley Center for Structural Biology is supported in part by the NIH, NIGMS and the HHMI. The ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences of the US DOE under contract no. DE-AC02-05CH11231. NR 35 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 1755-4330 EI 1755-4349 J9 NAT CHEM JI Nat. Chem. PD APR PY 2017 VL 9 IS 4 BP 353 EP 360 DI 10.1038/NCHEM.2673 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EP3JM UT WOS:000397278600011 PM 28338692 ER PT J AU Miao, YB Yao, TK Lian, J Park, JS Almer, J Bhattacharya, S Yacout, AM Mo, K AF Miao, Yinbin Yao, Tiankai Lian, Jie Park, Jun-Sang Almer, Jonathan Bhattacharya, Sumit Yacout, Abdellatif M. Mo, Kun TI In situ synchrotron investigation of grain growth behavior of nano-grained UO2 SO SCRIPTA MATERIALIA LA English DT Article DE X-ray diffraction; Synchrotron radiation; Grain growth; Nanocrystalline materials; Uranium dioxide ID TENSILE INVESTIGATIONS; URANIUM-DIOXIDE; BURN-UP; STEEL; MECHANISM; FUEL; DISLOCATIONS; PURE AB The study of grain growth kinetics in nano-grained UO2 samples is reported. Dense nano-grained UO2 samples with well-controlled stoichiometry and grain size were fabricated using the spark plasma sintering technique. To determine the grain growth kinetics at elevated temperatures, a synchrotron wide-angle X-ray scattering (WAXS) study was performed in situ to measure the real-time grain size evolution based on the modified Williamson-Hall analysis. The unique grain growth kinetics of nanocrystalline UO2 at 730 degrees C and 820 degrees C were observed and explained by the difference in mobility of various grain boundaries. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Miao, Yinbin; Park, Jun-Sang; Almer, Jonathan; Yacout, Abdellatif M.; Mo, Kun] Argonne Natl Lab, Lemont, IL 60439 USA. [Yao, Tiankai; Lian, Jie] Rensselaer Polytech Inst, Troy, NY 12180 USA. [Bhattacharya, Sumit] Northwestern Univ, Evanston, IL 60208 USA. RP Mo, K (reprint author), 9700 S Cass Ave, Lemont, IL 60439 USA. EM kunmo@anl.gov FU Fuel Product Line (FPL) in the U.S. Department of Energy (DOE) 's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program; U.S. DOE's Nuclear Energy University Program (NEUP) [DE-NE0008440]; DOE Office of Science by Argonne National Laboratory [DE-AC-02-06CH11357]; MRSEC program at the Materials Research Center [NSFDMR-1121262]; Nanoscale Science and Engineering Center at the International Institute for Nanotechnology [NSFEEC-0647560]; State of Illinois, through the International Institute for Nanotechnology FX This work was funded by the Fuel Product Line (FPL) in the U.S. Department of Energy (DOE) 's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program and the U.S. DOE's Nuclear Energy University Program (NEUP) DE-NE0008440. This research used 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 under contract no. DE-AC-02-06CH11357 between UChicago Argonne, LLC and the U.S. Department of Energy. This work made use of the EPIC facility (NUANCE Center-Northwestern University), which has received support from the MRSEC program (NSFDMR-1121262) at the Materials Research Center; the Nanoscale Science and Engineering Center (NSFEEC-0647560) at the International Institute for Nanotechnology; and the State of Illinois, through the International Institute for Nanotechnology. NR 25 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 1359-6462 J9 SCRIPTA MATER JI Scr. Mater. PD APR 1 PY 2017 VL 131 BP 29 EP 32 DI 10.1016/j.scriptamat.2016.12.025 PG 4 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EL2UU UT WOS:000394476600007 ER PT J AU Robinson, AM Edmondson, PD English, C Lozano-Perez, S Greaves, G Hinks, JA Donnelly, SE Grovenor, CRM AF Robinson, Aidan M. Edmondson, Philip D. English, Colin Lozano-Perez, Sergio Greaves, Graeme Hinks, Jonathan A. Donnelly, Stephen E. Grovenor, Chris R. M. TI The effect of temperature on bubble lattice formation in copper under in situ He ion irradiation SO SCRIPTA MATERIALIA LA English DT Article DE Bubble lattice; Self-interstitial atoms; In situ ion irradiation; Copper ID REGULAR VOID ARRAY; SUPERLATTICE FORMATION; GAS-BUBBLES; MOLYBDENUM; DIFFUSION; METALS AB In situ ion irradiation in a transmission electron microscope was used to investigate the effects of temperature on radiation-induced bubble lattice formation in Cu by low energy (12 keV) helium ions. Bubble lattices were observed to form between - 100 and 100 degrees C, but at 200 degrees C lattice formation was impeded by continued growth and agglomeration of bubbles. Both nucleation of bubbles, and to a lesser extent bubble lattice formation, are observed at lower fluences as temperature increases, which we suggest is due to increased point defect mobility. Previous work on point defect concentrations in irradiated copper is considered when interpreting these results. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Robinson, Aidan M.; Edmondson, Philip D.; Lozano-Perez, Sergio; Grovenor, Chris R. M.] Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England. [English, Colin] Culham Sci Ctr, NNL, Abingdon OX14 3DB, Oxon, England. [Greaves, Graeme; Hinks, Jonathan A.; Donnelly, Stephen E.] Univ Huddersfield, Sch Comp & Engn, Huddersfield HD1 3DH, W Yorkshire, England. [Edmondson, Philip D.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Robinson, AM (reprint author), Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England. EM aidan.robinson@materials.ox.ac.uk FU Rolls Royce; UK's Engineering and Physical Sciences Research Council (EPSRC) [EP/K030043/1]; EPSRC [EP/E017266/1] FX The authors would like to thank Rolls Royce for their support and funding, and J.H. Evans for his helpful advice. PDE acknowledges funding from the UK's Engineering and Physical Sciences Research Council (EPSRC) under grant EP/K030043/1. The MIAMI facility was constructed with EPSRC support under grant EP/E017266/1. 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 1359-6462 J9 SCRIPTA MATER JI Scr. Mater. PD APR 1 PY 2017 VL 131 BP 108 EP 111 DI 10.1016/j.scriptamat2016.12.031 PG 4 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EL2UU UT WOS:000394476600025 ER PT J AU Deng, XY Sorescu, DC Lee, J AF Deng, Xingyi Sorescu, Dan C. Lee, Junseok TI Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study SO SURFACE SCIENCE LA English DT Article DE ZnS single-layer; Ultrathin materials; X-ray photoelectron spectroscopy (XPS); Low energy electron diffraction (LEED); Scanning tunneling microscopy (STM); Density functional theory (DFT) ID TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BILAYER ZNO; BASIS-SET; NANOCRYSTALS; NANOWIRES; GROWTH; NANOSTRUCTURES; NANOPARTICLES; MONOLAYERS AB Single-layer of ZnS, consisting of one atomic layer of ZnS(111) plane, has been grown on Au(111) and characterized using X-ray photoelectron spectroscopy (XPS), low energy electron diffraction (LEED) and scanning tunneling microscopy (STM). While the LEED measurement indicates a coincidence structure of ZnS-(3x3)/Au(111)-(4x4), high resolution STM images reveal hexagonal unit cells of 6.7x6.7 angstrom(2) and 11.6x 11.6 angstrom(2), corresponding to-a and 3 times the unit cell of the ideal zincblende ZnS-(1x1), respectively, depending on the tunneling conditions. Calculations based on density functional theory (DFT) indicate a significantly reconstructed non-planar structure of ZnS single-layer on Au(111) with 2/3 of the S anions being located nearly in the plane of the Zn cations and the rest 1/3 of the S anions protruding above the Zn plane. The calculated STM image shows similar characteristics to those of the experimental STM image. Additionally, the DFT calculations reveal the different bonding nature of the S anions in ZnS single-layer supported on Au(111). C1 [Deng, Xingyi; Sorescu, Dan C.; Lee, Junseok] US DOE, NETL, POB 10940, Pittsburgh, PA 15236 USA. [Deng, Xingyi; Lee, Junseok] AECOM, POB 618, South Pk, PA 15129 USA. RP Deng, XY (reprint author), US DOE, NETL, POB 10940, Pittsburgh, PA 15236 USA. EM Xingyi.Deng@netl.doe.gov FU National Energy Technology Laboratory's on-going research under the RES contract [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 thereof, 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 31 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-6028 EI 1879-2758 J9 SURF SCI JI Surf. Sci. PD APR PY 2017 VL 658 BP 9 EP 14 DI 10.1016/j.susc.2016.12.003 PG 6 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA EL1RL UT WOS:000394398600002 ER PT J AU Xu, P Liu, SZ Hong, SY Liu, P White, MG Camillone, N AF Xu, Pan Liu, Shizhong Hong, Sung-Young Liu, Ping White, Michael G. Camillone, Nicholas, III TI Periodic domain boundary ordering in a dense molecular adlayer: Sub-saturation carbon monoxide on Pd(111) SO SURFACE SCIENCE LA English DT Article DE Palladium Carbon monoxide; Low energy electron diffraction (LEED); Temperature programmed desorption (TPD); Density functional theory (DFT); Antiphase domain boundary ID TOTAL-ENERGY CALCULATIONS; SINGLE-CRYSTAL SURFACES; WAVE BASIS-SET; CO ADSORPTION; ULTRAHIGH-VACUUM; METAL-SURFACES; SPECTROSCOPY; TRANSITION; PRESSURE; COADSORPTION AB We describe a previously unreported ordered phase of carbon monoxide adsorbed on the (111) facet of single crystal palladium at near-saturation coverage. The adlayer superstructure is identified from low energy electron diffraction to be c(16x2) with respect to the underlying Pd(111) surface net. The ideal coverage is determined to be 0.6875 ML, approximately 92% of the 0.75-ML saturation coverage. Density functional theory calculations support a model for the molecular packing characterized by strips of locally-saturated (2x2) regions, with the CO bound near high-symmetry surface sites, separated by antiphase domain boundaries. The structure exists in a narrow coverage range and is prepared by heating the saturated adlayer to desorb a small fraction of the CO. Comparison of the c(16x2) domain-boundary structure with structural motifs at lower coverages suggests that between 0.6 and 0.6875 ML the adlayer order may be more strongly influenced by interadsorbate repulsion than by adsorption-site-specific interactions. The system is an example of the structural complexity that results from the compromise between adsorbate substrate and adsorbate adsorbate interactions. C1 [Xu, Pan; Liu, Shizhong; White, Michael G.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Hong, Sung-Young; Liu, Ping; White, Michael G.; Camillone, Nicholas, III] Brookhaven Natl Lab, Div Chem, Upton, NY 11973 USA. RP Camillone, N (reprint author), Brookhaven Natl Lab, Div Chem, Upton, NY 11973 USA. EM nicholas@bnl.gov FU Chemical Sciences, Geosciences & Biosciences (CSGB) Division of the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; CSGB's Condensed Phase and Interfacial Molecular Science Program; CSGB's Catalysis Science Program; DOE [DE-SC0012704] FX This article is based upon work supported in its entirety by the Chemical Sciences, Geosciences & Biosciences (CSGB) Division of the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. The experiments and analysis by P.X., S.-Y.H., M.G.W. and N.C. were supported by CSGB's Condensed Phase and Interfacial Molecular Science Program. Theoretical calculations by S.L. and P.L were supported by CSGB's Catalysis Science Program, and performed using the computing facility at the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility at Brookhaven National Laboratory. All of the work was performed under DOE Contract No. DE-SC0012704. NR 39 TC 0 Z9 0 U1 7 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-6028 EI 1879-2758 J9 SURF SCI JI Surf. Sci. PD APR PY 2017 VL 658 BP 46 EP 54 DI 10.1016/j.susc.2016.12.004 PG 9 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA EL1RL UT WOS:000394398600007 ER PT J AU Choi, J Yang, F Stepanauskas, R Cardenas, E Garoutte, A Williams, R Flater, J Tiedje, JM Hofmockel, KS Gelder, B Howe, A AF Choi, Jinlyung Yang, Fan Stepanauskas, Ramunas Cardenas, Erick Garoutte, Aaron Williams, Ryan Flater, Jared Tiedje, James M. Hofmockel, Kirsten S. Gelder, Brian Howe, Adina TI Strategies to improve reference databases for soil microbiomes SO ISME JOURNAL LA English DT Article ID SINGLE-CELL GENOMICS; BACTERIA; PHYLOGENY; SEQUENCES; DIVERSITY C1 [Choi, Jinlyung; Yang, Fan; Williams, Ryan; Flater, Jared; Gelder, Brian; Howe, Adina] Iowa State Univ, Dept Agr & Biosyst Engn, 1201 Sukup Hall, Ames, IA 50011 USA. [Stepanauskas, Ramunas] Bigelow Lab Ocean Sci, East Boothbay, ME USA. [Cardenas, Erick] Univ British Columbia, Dept Microbiol & Immunol, Vancouver, BC, Canada. [Garoutte, Aaron; Tiedje, James M.] Michigan State Univ, Ctr Microbial Ecol, E Lansing, MI 48824 USA. [Hofmockel, Kirsten S.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA USA. [Hofmockel, Kirsten S.] Iowa State Univ, Dept Ecol Evolut & Organismal Biol, Ames, IA USA. RP Howe, A (reprint author), Iowa State Univ, Dept Agr & Biosyst Engn, 1201 Sukup Hall, Ames, IA 50011 USA. EM adina@iastate.edu FU U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [SC0010775]; NSF Research Coordination Network Grant [RCN 1051481]; Magellan, the Argonne Cloud Computing Platform FX We are grateful for the support of the Terragenome International Soil Metagenome Sequencing Consortium for providing a collaborative workshop with the soil community for discussions to improve this project. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, under Award Number SC0010775, and NSF Research Coordination Network Grant, RCN 1051481. We acknowledge the support and infrastructure of Magellan, the Argonne Cloud Computing Platform, and their team. NR 20 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 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD APR PY 2017 VL 11 IS 4 BP 829 EP 834 DI 10.1038/ismej.2016.168 PG 6 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EP3KM UT WOS:000397281200001 PM 27935589 ER PT J AU Chen, JW Hanke, A Tegetmeyer, HE Kattelmann, I Sharma, R Hamann, E Hargesheimer, T Kraft, B Lenk, S Geelhoed, JS Hettich, RL Strous, M AF Chen, Jianwei Hanke, Anna Tegetmeyer, Halina E. Kattelmann, Ines Sharma, Ritin Hamann, Emmo Hargesheimer, Theresa Kraft, Beate Lenk, Sabine Geelhoed, Jeanine S. Hettich, Robert L. Strous, Marc TI Impacts of chemical gradients on microbial community structure SO ISME JOURNAL LA English DT Article ID OXYGEN-MINIMUM-ZONE; WADDEN SEA SEDIMENTS; AEROBIC DENITRIFICATION; MIXED CULTURES; NITROUS-OXIDE; GROWTH; GEOMICROBIOLOGY; NITRIFICATION; FLUORESCENCE; METABOLISM AB Succession of redox processes is sometimes assumed to define a basic microbial community structure for ecosystems with oxygen gradients. In this paradigm, aerobic respiration, denitrification, fermentation and sulfate reduction proceed in a thermodynamically determined order, known as the ` redox tower'. Here, we investigated whether redox sorting of microbial processes explains microbial community structure at low-oxygen concentrations. We subjected a diverse microbial community sampled from a coastal marine sediment to 100 days of tidal cycling in a laboratory chemostat. Oxygen gradients (both in space and time) led to the assembly of a microbial community dominated by populations that each performed aerobic and anaerobic metabolism in parallel. This was shown by metagenomics, transcriptomics, proteomics and stable isotope incubations. Effective oxygen consumption combined with the formation of microaggregates sustained the activity of oxygensensitive anaerobic enzymes, leading to braiding of unsorted redox processes, within and between populations. Analyses of available metagenomic data sets indicated that the same ecological strategies might also be successful in some natural ecosystems. C1 [Chen, Jianwei; Hamann, Emmo; Strous, Marc] Univ Calgary, Dept Geosci, 2500 Univ Dr NW, Calgary, AB T2N 1N4, Canada. [Chen, Jianwei; Hanke, Anna; Tegetmeyer, Halina E.; Hamann, Emmo; Hargesheimer, Theresa; Kraft, Beate; Lenk, Sabine; Geelhoed, Jeanine S.; Strous, Marc] Max Planck Inst Marine Microbiol, Bremen, Germany. [Tegetmeyer, Halina E.; Kattelmann, Ines; Strous, Marc] Univ Bielefeld, Inst Genome Res & Syst Biol, Ctr Biotechnol, Bielefeld, Germany. [Sharma, Ritin; Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA. [Sharma, Ritin; Hettich, Robert L.] Univ Tennessee, UT ORNL Grad Sch Genome Sci & Technol, Knoxville, TN USA. [Sharma, Ritin] H Lee Moffitt Canc Ctr & Res Inst, Dept Mol Oncol, Tampa, FL USA. [Kraft, Beate] Univ Southern Denmark, Nord Ctr Earth Evolut, Odense, Denmark. [Geelhoed, Jeanine S.] NIOZ Royal Netherlands Inst Sea Res, Yerseke, Netherlands. RP Strous, M (reprint author), Univ Calgary, Dept Geosci, 2500 Univ Dr NW, Calgary, AB T2N 1N4, Canada. EM mstrous@ucalgary.ca OI Kraft, Beate/0000-0003-0310-5206 FU ERC [242635]; German Federal State North Rhine-Westphalia; Max Planck Society; Campus Alberta Innovation Chair; NSERC; European Research Council [StG 306933] FX This research was funded by an ERC starting grant to MS (MASEM, 242635), the German Federal State North Rhine-Westphalia, the Max Planck Society, a Campus Alberta Innovation Chair and NSERC Discovery grant awarded to MS. JSG acknowledges support from the European Research Council (StG 306933). We thank TG Ferdelman, M Holtappels, A Behrendt, R Hilker, J Fussel, R Appel, K Imhoff and R Vahrenhorst for assistance. NR 56 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 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD APR PY 2017 VL 11 IS 4 BP 920 EP 931 DI 10.1038/ismej.2016.175 PG 12 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EP3KM UT WOS:000397281200010 PM 28094795 ER PT J AU Harley-Trochimczyk, A Rao, A Long, H Zettl, A Carraro, C Maboudian, R AF Harley-Trochimczyk, Anna Rao, Ameya Long, Hu Zettl, Alex Carraro, Carlo Maboudian, Roya TI Low-power catalytic gas sensing using highly stable silicon carbide microheaters SO JOURNAL OF MICROMECHANICS AND MICROENGINEERING LA English DT Article DE gas sensor; silicon carbide; microheater; catalytic gas sensor; boron nitride aerogel; combustible gas ID MICRO HEATERS; SENSOR; TEMPERATURE; PERFORMANCE; FABRICATION; MEMBRANES; ELEMENTS; AEROGEL AB A robust silicon carbide (SiC) microheater is used for stable low-power catalytic gas sensing at high operating temperatures, where previously developed low-power polycrystalline silicon (polysilicon) microheaters are unstable. The silicon carbide microheater has low power consumption (20 mW to reach 500 degrees C) and exhibits an order of magnitude lower resistance drift than the polysilicon microheater after continuously heating at 500 degrees C for 100 h and during temperature increases up to 650 degrees C. With the deposition of platinum nanoparticle-loaded boron nitride aerogel, the SiC microheater-based catalytic gas sensor detects propane with excellent long-term stability while exhibiting fast response and recovery time (similar to 1 s). The sensitivity is not affected by humidity, nor during 10% duty cycling, which yields a power consumption of only 2 mW with frequent data collection (every 2 s). With a simple change of heater material from silicon to SiC, the microheater and resulting catalytic gas sensor element show significant performance improvement. C1 [Harley-Trochimczyk, Anna; Rao, Ameya; Long, Hu; Carraro, Carlo; Maboudian, Roya] Univ Calif, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Harley-Trochimczyk, Anna; Rao, Ameya; Long, Hu; Carraro, Carlo; Maboudian, Roya] Univ Calif, Berkeley Sensor Actuator Ctr, Berkeley, CA 94720 USA. [Zettl, Alex] Univ Calif, Dept Phys, Berkeley, CA 94720 USA. [Zettl, Alex] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Zettl, Alex] Univ Calif, Kavli Energy NanoSciences Inst, Berkeley & Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Maboudian, R (reprint author), Univ Calif, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.; Maboudian, R (reprint author), Univ Calif, Berkeley Sensor Actuator Ctr, Berkeley, CA 94720 USA. EM maboudia@berkeley.edu FU Berkeley Sensor & Actuator Center (BSAC) Industrial Members; National Science Foundation: Accelerating Innovation Research-Technology Transfer program [IIP 1444950]; Air Force Office of Scientific Research [FA9550-14-1-0323]; NSF Graduate Research Fellowship [DGE 1106400]; China Scholarship Council FX The authors would like to thank Dr Qin Zhou and Dr Jiyoung Chang for assistance with the design and fabrication process development of the polysilicon microheater, Lunet Luna for assistance with the silicon carbide processing, and Thang Pham for synthesis of the Pt-BN. All the microheater fabrication took place at the Marvell Nanofabrication Laboratory at the University of California, Berkeley. The authors also thank Dr William Mickelson and Dr Marcus Worsley for helpful discussions. This work is supported by the Berkeley Sensor & Actuator Center (BSAC) Industrial Members and the National Science Foundation: Accelerating Innovation Research-Technology Transfer program (IIP 1444950), which provided for design of experiments, microheater fabrication, and sensor performance characterization. AZ acknowledges the Air Force Office of Scientific Research under contract FA9550-14-1-0323, which provided for Pt-BN synthesis route optimization. AH-T and HL acknowledge further support from the NSF Graduate Research Fellowship (DGE 1106400) and the China Scholarship Council, respectively. NR 37 TC 0 Z9 0 U1 6 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0960-1317 EI 1361-6439 J9 J MICROMECH MICROENG JI J. Micromech. Microeng. PD APR PY 2017 VL 27 IS 4 AR 045003 DI 10.1088/1361-6439/aa5d70 PG 10 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Instruments & Instrumentation; Physics, Applied SC Engineering; Science & Technology - Other Topics; Instruments & Instrumentation; Physics GA EN2SN UT WOS:000395860400003 ER PT J AU Kim, MA Song, JH Um, W Hyatt, N Sun, SK Heo, J AF Kim, Mi Ae Song, Jay Hyok Um, Wooyong Hyatt, Neil Sun, Shi-Kuan Heo, Jong TI Structure analysis of vitusite glass-ceramic waste forms using extended X-ray absorption fine structures SO CERAMICS INTERNATIONAL LA English DT Article DE Extended X-ray absorption fine structure spectroscopy; Waste forms; Vitusite glass-ceramics; Vitrification; Pyro-processing ID CRYSTAL-STRUCTURE; IMMOBILIZATION; EXAFS AB Vitusite glass-ceramic waste forms were developed and the local environments of the Nd3+ ions in the waste forms were analyzed using extended X-ray absorption fine structure (EXAFS) spectroscopy. A second shell was observed in the Fourier transform (FT) of the EXAFS Nd D-III-edge spectra with the formation of vitusite crystals in the glass matrix. This second shell was attributed to the presence of the Nd-P and Nd-Na ion pairs constituting the vitusite crystal. The preferred incorporation of Nd3+, P5+, and Na+ inside the crystalline phases surrounded by the glass matrix increased the chemical durability of the glass-ceramics. C1 [Kim, Mi Ae; Heo, Jong] Pohang Univ Sci & Technol POSTECH, Dept Mat Sci & Engn, Pohang 790784, Gyeongbuk, South Korea. [Song, Jay Hyok] Samsung SDI, Corp R&D Ctr, Lab Energy1, Yongin, South Korea. [Um, Wooyong; Heo, Jong] Pohang Univ Sci & Technol POSTECH, Div Adv Nucl Engn, Pohang 790784, Gyeongbuk, South Korea. [Um, Wooyong] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Hyatt, Neil; Sun, Shi-Kuan] Univ Sheffield, Dept Mat Sci & Engn, Sir Robert Hadfield Bldg,Mappin St, Sheffield S1 3JD, S Yorkshire, England. RP Heo, J (reprint author), Pohang Univ Sci & Technol, Dept Mat Sci & Engn, Pohang 790784, Gyeongbuk, South Korea.; Heo, J (reprint author), Pohang Univ Sci & Technol, Div Adv Nucl Engn, Pohang 790784, Gyeongbuk, South Korea. EM jheo@postech.ac.kr FU National Research Foundation of Korea (NRF) - Korean government (MSIP: Ministry of Science, ICT and Future Planning) [NRF-2015M2A7A1000191, NRF-2015M2A8A5021709]; NDA; Royal Academy of Engineering; EPSRC [EP/M026566/1, EP/L018616/1, EP/L014041/1] FX This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIP: Ministry of Science, ICT and Future Planning) (No. NRF-2015M2A7A1000191 & NRF-2015M2A8A5021709). NCH is grateful to the NDA and Royal Academy of Engineering for financial support and EPSRC under grants EP/M026566/1, EP/L018616/1 and EP/L014041/1. NR 25 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 0272-8842 EI 1873-3956 J9 CERAM INT JI Ceram. Int. PD APR 1 PY 2017 VL 43 IS 5 BP 4687 EP 4691 DI 10.1016/j.ceramint.2016.12.129 PG 5 WC Materials Science, Ceramics SC Materials Science GA EK6ZC UT WOS:000394073800102 ER PT J AU Flicek, RC Brake, MRW Hills, DA AF Flicek, R. C. Brake, M. R. W. Hills, D. A. TI Predicting a contact's sensitivity to initial conditions using metrics of frictional coupling SO TRIBOLOGY INTERNATIONAL LA English DT Article DE Frictional coupling; Fretting; Shakedown; Contact ID FRETTING FATIGUE; ENERGY-DISSIPATION; ELASTIC CONTACT; SHAKEDOWN; BEHAVIOR; ELEMENT; SYSTEMS; BLADE; MODEL AB This paper examines two metrics of frictional coupling, which are then used to predict how sensitive a frictional contact's steady-state behavior is to its initial conditions. Based on a large set of numerical simulations with different contact geometries, material combinations, and friction coefficients, a contact's sensitivity to initial conditions is found to be correlated with the product of the coupling metric and the friction coefficient. For cyclic shear loading, this correlation is maintained for simulations with different contact geometries, material combinations, and friction coefficients. However, for cyclic bulk loading, the correlation is only maintained when the contact edge angle is held constant. C1 [Flicek, R. C.] Sandia Natl Labs, Akima Infrastruct Serv, POB 5800, Albuquerque, NM 87185 USA. [Brake, M. R. W.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87175 USA. [Brake, M. R. W.] Rice Univ, Dept Mech Engn, 6100 Main St, Houston, TX 77251 USA. [Hills, D. A.] Univ Oxford, Dept Engn Sci, Parks Rd, Oxford OX1 3PJ, England. RP Flicek, RC (reprint author), Sandia Natl Labs, Akima Infrastruct Serv, POB 5800, Albuquerque, NM 87185 USA. EM rcflice@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 26 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 0301-679X EI 1879-2464 J9 TRIBOL INT JI Tribol. Int. PD APR PY 2017 VL 108 SI SI BP 95 EP 110 DI 10.1016/j.triboint.2016.09.038 PG 16 WC Engineering, Mechanical SC Engineering GA EK6YU UT WOS:000394073000012 ER PT J AU Gorski, SA Vogel, J Doudna, JA AF Gorski, Stanislaw A. Vogel, Joerg Doudna, Jennifer A. TI RNA-based recognition and targeting: sowing the seeds of specificity SO NATURE REVIEWS MOLECULAR CELL BIOLOGY LA English DT Review ID GUIDED SURVEILLANCE COMPLEX; CRISPR-CAS SYSTEMS; ARGONAUTE SILENCING COMPLEX; BACTERIAL SMALL RNA; SM-LIKE PROTEIN; MESSENGER-RNA; ESCHERICHIA-COLI; NONCODING RNA; CRYSTAL-STRUCTURE; IN-VIVO AB RNA is involved in the regulation of multiple cellular processes, often by forming sequence-specific base pairs with cellular RNA or DNA targets that must be identified among the large number of nucleic acids in a cell. Several RNA-based regulatory systems in eukaryotes, bacteria and archaea, including microRNAs (mi-RNAs), small interfering RNAs (siRNAs), CRISPR RNAs (crRNAs) and small RNAs (sRNAs) that are dependent on the RNA chaperone protein Hfq, achieve specificity using similar strategies. Central to their function is the presentation of short 'seed sequences' within a ribonucleoprotein complex to facilitate the search for and recognition of targets. C1 [Gorski, Stanislaw A.; Vogel, Joerg] Univ Wurzburg, Inst Mol Infect Biol, Josef Schneider Str 2,D15, D-97080 Wurzburg, Germany. [Vogel, Joerg] Univ Wurzburg, Helmholtz Inst RNA Based Infect Res HIRI, D-97080 Wurzburg, Germany. [Doudna, Jennifer A.] Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Univ Calif Berkeley, Innovat Genom Initiat, Berkeley, CA 94720 USA. RP Vogel, J (reprint author), Univ Wurzburg, Inst Mol Infect Biol, Josef Schneider Str 2,D15, D-97080 Wurzburg, Germany.; Vogel, J (reprint author), Univ Wurzburg, Helmholtz Inst RNA Based Infect Res HIRI, D-97080 Wurzburg, Germany.; Doudna, JA (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA.; Doudna, JA (reprint author), Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA.; Doudna, JA (reprint author), Univ Calif Berkeley, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA.; Doudna, JA (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Doudna, JA (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM joerg.vogel@uni-wuerzburg.de; doudna@berkeley.edu NR 118 TC 0 Z9 0 U1 19 U2 19 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1471-0072 EI 1471-0080 J9 NAT REV MOL CELL BIO JI Nat. Rev. Mol. Cell Biol. PD APR PY 2017 VL 18 IS 4 BP 215 EP 228 DI 10.1038/nrm.2016.174 PG 14 WC Cell Biology SC Cell Biology GA EO5AP UT WOS:000396705700007 PM 28196981 ER PT J AU Fang, WZ Chen, L Kang, QJ Tao, WQ AF Fang, Wen-Zhen Chen, Li Kang, Qin-Jun Tao, Wen-Quan TI Lattice Boltzmann modeling of pool boiling with large liquid-gas density ratio SO INTERNATIONAL JOURNAL OF THERMAL SCIENCES LA English DT Article DE Lattice Boltzmann method; Boiling; Large density ratio; Wettability; Cavity ID HEAT-TRANSFER; NUMERICAL-SIMULATION; BOUNDARY-CONDITIONS; SURFACES; FLOWS; WETTABILITY; DEPARTURE; VOLUME; LAYER; WALL AB In the present paper, a 2D multiple-relaxation-time pseudopotential lattice Boltzmann model combined with the modified thermal lattice Boltzmann method is adopted to simulate the bubble nucleation, growth and departures process on a heated plate. It is a direct numerical simulation of boiling heat transfer determined by the local temperature and thermodynamic relation given by the equation of state. By using a smaller value of a in the P-R equation of state, a thicker liquid-vapor interface is formed and a better numerical stability at a large liquid/vapor density ratio is obtained. Furthermore, the conjugated boundary of heated plate and fluids is specially dealt with to avoid the rapid change of heat flux at the interface. The boiling heat transfer at a density ratio around 200 can be simulated. The results show that: the boiling heat flux decreases during the bubble expansion process while increases during the rewetting process; the average heat flux of boiling at T-s = 0.68T(c) is much larger than that at T-s = 0.86T(c); bubble occurs earlier on a hydrophobic surface than a hydrophilic one; there exists a remained vapor on a hydrophobic surface after bubble departure, while it is not observed for hydrophilic surface; for the simulated boiling curve, the maximum (critical) heat flux decreases with the decreasing wettability of surfaces; there exists an optimal width of the rectangular cavity making the best heat transfer performance of surfaces; in this study, the roughness surface with a circle cavity has the best heat transfer performance. (C) 2016 Elsevier Masson SAS. All rights reserved. C1 [Fang, Wen-Zhen; Chen, Li; Tao, Wen-Quan] Xi An Jiao Tong Univ, Key Lab Thermofluid Sci & Engn, MOE, Xian, 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, Key Lab Thermofluid Sci & Engn, MOE, Xian, Peoples R China. EM wqtao@mail.xjtu.edu.cn FU Key Project of International Joint Research of National Natural Science Foundation of China [51320105004]; National Natural Science Foundation of China [51136004] FX This study is supported by the Key Project of International Joint Research of National Natural Science Foundation of China (51320105004) and National Natural Science Foundation of China (51136004). NR 37 TC 0 Z9 0 U1 16 U2 16 PU ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER PI PARIS PA 23 RUE LINOIS, 75724 PARIS, FRANCE SN 1290-0729 EI 1778-4166 J9 INT J THERM SCI JI Int. J. Therm. Sci. PD APR PY 2017 VL 114 BP 172 EP 183 DI 10.1016/j.ijthermalsci.2016.12.017 PG 12 WC Thermodynamics; Engineering, Mechanical SC Thermodynamics; Engineering GA EK6UK UT WOS:000394061100013 ER PT J AU Kerby, LM AF Kerby, Leslie M. TI An energy-dependent numerical model for the condensation probability, gamma(j) SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Condensation probability; Nuclear spallation reactions; Monte Carlo; Transport codes; MCNP6; Cascade exciton model (CEM); Fragment spectra ID COMPLEX-PARTICLE-EMISSION; EXCITON MODEL; NUCLEAR-REACTIONS; FRAGMENTATION AB The "condensation" probability, gamma(j), is an important variable in the preequilibrium stage of nuclear spallation reactions. It represents the probability that p(j) excited nucleons (excitons) will "condense" to form complex particle type j in the excited residual nucleus. It has a significant impact on the emission width, or probability of emitting fragment type j from the residual nucleus. Previous formulations for gamma(j) were energy-independent and valid for fragments up to He-4 only. This paper explores the formulation of a new model for gamma(j), one which is energy-dependent and valid for up to Mg-28, and which provides improved fits compared to experimental fragment spectra. (C) 2016 Elsevier B.V. All rights reserved. C1 [Kerby, Leslie M.] Idaho State Univ, Pocatello, ID 83209 USA. [Kerby, Leslie M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Kerby, LM (reprint author), Idaho State Univ, Pocatello, ID 83209 USA. EM kerblesl@isu.edu OI Kerby, Leslie/0000-0002-4496-6427 FU National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; M. Hildred Blewett Fellowship of the American Physical Society FX This study was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396.; This work is supported in part by the M. Hildred Blewett Fellowship of the American Physical Society, www.aps.org. NR 30 TC 0 Z9 0 U1 3 U2 3 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 APR PY 2017 VL 213 BP 29 EP 39 DI 10.1016/j.cpc.2016.11.006 PG 11 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EK0QB UT WOS:000393630800004 ER PT J AU Lee, M Choi, ES Ma, J Sinclair, R Dela Cruz, CR Zhou, HD AF Lee, M. Choi, E. S. Ma, J. Sinclair, R. Dela Cruz, C. R. Zhou, H. D. TI Magnetic and electric properties of triangular lattice antiferromagnets Ba(3)ATa(2)O(9) (A = Ni and Co) SO MATERIALS RESEARCH BULLETIN LA English DT Article DE Geometrical frustration; Triangular lattice antiferromagnet; Exotic magnetic ground states; Multiferroicity AB We investigated magnetic and electric properties of two triangular lattice antiferromagnets (TLAFs), Ba(3)ATa(2)O(9) (A = Ni and Co). Ba3NiTa2O9 shows (i) a single antiferromagnetic phase transition to 120 degree ordered state at T-N similar to 3.3 K, (ii) a weak spin-flop-like transition in isothermal magnetization curves around 4 T, and the saturation magnetization about 1.6 mu(B) per Ni2+ above 9.2 T, and (iii) a weak magnetoelectric effect could be removed without ferroelectricity. Comparing to the isostructural TLAF, Ba3NiNb2O9 [Phys. Rev. Lett. 109, 257205 (2012)], which exhibits successive magnetic phase transitions and ferroelectricity, Ba3NiTa2O9 shows lower T-N, smaller saturation magnetization, no successive phase transition, and no ferroelectricity. These differences indicate that the higher order superexchange interaction involving Ta atomic orbitals in Ba3NiTa2O9 disrupts not only the exotic magnetic phases, also ferroelectricity. We show that this scenario can be also applied to explain the differences between Ba3CoTa2O9 and Ba3CoNb2O9 [Phys. Rev. B 89, 104420 (2014)]. (C) 2017 Elsevier Ltd. All rights reserved. C1 [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. [Ma, J.; Sinclair, R.; Zhou, H. D.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Dela Cruz, C. R.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37381 USA. RP Choi, ES (reprint author), Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA.; Zhou, HD (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. EM echoi@magnet.fsu.edu; hzhou10@utk.edu FU State of Florida; DOE; NHMFL User Collaboration Grant Program; Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy; [NSF-DMR-1157490]; [NSF-DMR 1309146]; [NSF-DMR-1350002] FX We appreciate Tim Murphy, Ju-Hyun Park, and Glover Jones for their help with experiments done at the NHMFL. The work at NHMFL is supported by NSF-DMR-1157490, NSF-DMR 1309146, the State of Florida, the DOE, and additional funding from NHMFL User Collaboration Grant Program. Research at Oak Ridge National Laboratory was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy. J. M, R. S. and H.D.Z. thank the support of NSF-DMR-1350002. NR 12 TC 0 Z9 0 U1 8 U2 8 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 APR PY 2017 VL 88 BP 308 EP 314 DI 10.1016/j.materresbull.2016.12.039 PG 7 WC Materials Science, Multidisciplinary SC Materials Science GA EK0RT UT WOS:000393635500041 ER PT J AU Handara, VA Radchenko, I Tippabhotla, SK Narayanan, KR Illya, G Kunz, M Tamura, N Budiman, AS AF Handara, V. A. Radchenko, I. Tippabhotla, S. K. Narayanan, Karthic. R. Illya, G. Kunz, M. Tamura, N. Budiman, A. S. TI Probing stress and fracture mechanism in encapsulated thin silicon solar cells by synchrotron X-ray microdiffraction SO SOLAR ENERGY MATERIALS AND SOLAR CELLS LA English DT Article DE Thin silicon solar cells; Fracture; Stress; Synchrotron X-ray microdiffraction ID SINGLE-CRYSTAL MULTILAYERS; THROUGH-SILICON; PLASTICITY; DIFFRACTION; MODULES; CRACKS; WHITE; BEAM; SI; CU AB Thin ( < 150 mu m) silicon solar cell technology is attractive due to the significant cost reduction associated with it. Consequently, fracture mechanisms in the thin silicon solar cells during soldering and lamination need to be fully understood quantitatively in order to enable photovoltaics (PV) systems implementation in both manufacturing and field operations. Synchrotron X-ray Microdiffraction (mu SXRD) has proven to be a very effective means to quantitatively probe the mechanical stress which is the driving force of the fracture mechanisms (initiation, propagation, and propensity) in the thin silicon solar cells, especially when they are already encapsulated. In this article, we present the first ever stress examination in encapsulated thin silicon solar cells and show how nominally the same silicon solar cells encapsulated by different polymer encapsulants could have very different residual stresses after the lamination process. It is then not difficult to see how the earlier observation, as reported by Sander et al. (2013) [1], of very different fracture rates within the same silicon solar cells encapsulated by different Ethylene Vinyl Acetate (EVA) materials could come about. The complete second degree tensor components of the residual stress of the silicon solar cells after lamination process are also reported in this paper signifying the full and unique capabilities of the Synchrotron X-Ray Microdiffraction technique not only for measuring residual stress but also for measuring other potential mechanical damage within thin silicon solar cells. C1 [Handara, V. A.; Radchenko, I.; Tippabhotla, S. K.; Narayanan, Karthic. R.; Budiman, A. S.] Singapore Univ Technol & Design, Singapore 487372, Singapore. [Handara, V. A.] Surya Univ, Ctr Solar Photovolta Mat & Technol CPV, Tangerang 15810, Indonesia. [Illya, G.] Buddhi Dharma Univ, Tangerang 15115, Indonesia. [Kunz, M.; Tamura, N.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Budiman, A. S.] SunPower Corp, R&D, San Jose, CA 95134 USA. RP Budiman, AS (reprint author), SunPower Corp, R&D, San Jose, CA 95134 USA. EM suriadi@alumni.stanford.edu FU National Research Foundation (NRF)/Economic Development Board (EDB) of Singapore [NRF2013EWT-EIRP002-017]; Office of Science, Office of Basic Energy Sciences, and Materials Sciences Division, of the U.S. Department of Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; NSF [0416243]; Office of Science, Office of Basic Energy Sciences, and Materials Sciences Division, of the U.S. Department of Energy at University of California, Berkeley, California [DE-AC02-05CH11231] FX The authors would like to thank for critical discussion with Solar Energy Research Institute (Singapore), SunPower Corporation (USA) and REC Solar (Singapore). The authors gratefully acknowledge the discussion and support provided by Dr. Alexander Caldwell of SunPower for the Synchrotron X-ray Microdiffraction experiments. Critical support and infrastructure provided by Singapore University of Technology and Design (SUTD) and Surya University (Indonesia) during the manuscript preparation is highly appreciated. V. Handara, S.K. Tippabhottla and A.S. Budiman also gratefully acknowledge the funding and support from National Research Foundation (NRF)/Economic Development Board (EDB) of Singapore for the project under EIRP Grant "(NRF2013EWT-EIRP002-017) - Enabling Thin Silicon Technologies for Next Generation, Lower Cost Solar PV Systems" and The Advanced Light Source (ALS) (supported by the Director, Office of Science, Office of Basic Energy Sciences, and Materials Sciences Division, of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory and University of California, Berkeley, California). The move of the micro-diffraction program from ALS beamline 7.3.3 onto to the ALS superbend source 12.3.2 was enabled through the NSF Grant #0416243. NR 36 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0248 EI 1879-3398 J9 SOL ENERG MAT SOL C JI Sol. Energy Mater. Sol. Cells PD APR PY 2017 VL 162 BP 30 EP 40 DI 10.1016/j.solmat.2016.12.028 PG 11 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EK1XG UT WOS:000393720500005 ER PT J AU Shumilova, TG Golubev, YA Mayer, J Shevchuk, SS Radaev, VA Isaenko, SI Tkachev, SN AF Shumilova, T. G. Golubev, Ye. A. Mayer, J. Shevchuk, S. S. Radaev, V. A. Isaenko, S. I. Tkachev, S. N. TI Nanostructure of pseudomonocrystalline graphite studied by nanoimaging of electrical properties in combination with other techniques SO CARBON LA English DT Article ID ORIENTED PYROLYTIC-GRAPHITE; SCANNING-TUNNELING-MICROSCOPY; RAMAN-SCATTERING; GRAPHENE; CARBON; EDGES; CARBYNE AB A complex approach, which includes simultaneous data acquisition and processing, to analyze various physical parameters characteristics of the same sample cross-section at high resolution allows to extract information of much better quality and, thus, is a basis of modern studies at nanolevel. A concomitant investigation of surface topography and local electrical features of presumably defect -laden pseudomonocrystalline graphite is presented as an example. The structural state of graphite is monitored "in situ" using the microdiffraction unit of scanning electron microscope VEGA3 TESCAN and additionally tested by high resolution Raman spectroscopy measurements. The study reveals a previously undetectable by standard nanotopographic and X-ray diffraction observations nanostructure of pseudomonocrystalline graphite. A novel graphite-carbyne intergrowth model based on the energetically stable attachment of carbyne-like C C bonded chains to sp(2) graphitic fragments is presented. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Shumilova, T. G.; Golubev, Ye. A.; Shevchuk, S. S.; Radaev, V. A.; Isaenko, S. I.] Russian Acad Sci, Inst Geol, Ural Branch, Komi Sci Ctr, Pervomayskaya St 54, Syktyvkar 167982, Russia. [Shumilova, T. G.] Univ Hawaii Manoa, Hawaii Inst Geophys & Planetol, 1680 East West Rd, Honolulu, HI 96822 USA. [Mayer, J.] Rhein Westfal TH Aachen, Cent Facil Electron Microscopy, Ahornstr 55, D-52074 Aachen, Germany. [Tkachev, S. N.] Univ Chicago, Ctr Adv Radiat Sources, Argonne Natl Lab, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Shumilova, TG (reprint author), Russian Acad Sci, Inst Geol, Ural Branch, Komi Sci Ctr, Pervomayskaya St 54, Syktyvkar 167982, Russia. EM shumilova@geo.komisc.ru; mayer@gfe.rwth-aachen.de; tkachev@cars.uchicago.edu NR 39 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 0008-6223 EI 1873-3891 J9 CARBON JI Carbon PD APR PY 2017 VL 114 BP 724 EP 730 DI 10.1016/j.carbon.2016.12.032 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EJ5HY UT WOS:000393249600082 ER PT J AU Ma, H Wu, W Cao, JD Yue, BB Zhang, HX AF Ma, Hui Wu, Wen Cao, Jianda Yue, Binbin Zhang, Huanxia TI Network structure and electromechanical properties of viscose-graphene conductive yarn assembles SO CARBON LA English DT Article DE Yarn assemblies; Graphene; Stitch structure; Electromechanical properties ID FLEXIBLE SUPERCAPACITORS; FIBERS; OXIDE; FABRICS; FUNCTIONALIZATION; ELECTRONICS; SIMULATION; BEHAVIOR AB Conductive yarns were successfully prepared through the assembly and reduction of graphene oxide on the surface of viscose yarns and the relationship between network structure of yarn assembles and electromechanical properties of knitted or weave fabrics was analyzed. The loop and interlacing structure, which were provided by knitted and weave fabrics respectively, could result in different electrical properties under external stress because of the change of volume or contacting resistors of yarn assembles. Herein, the stitch structure of fabrics was simulated as circuit model consisted of volume resistance or contact resistors. Based on such models and volume and contacting resistors of yarns, the simulated results agreed reasonably with the experimental data and major trends of both results were consistent. In addition, with the deformation of topology structure of fabrics under drawing, the fineness of yarns and densities of fabrics became changed, causing the increase or decrease of transfer rate of electrons along the yarns. The results provided a theory basis for the design and preparation of flexible conductive devices with the potential applications of energy storage/conversion, wearable sensor, transparent conducting films, flexible cell and so on. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Ma, Hui; Wu, Wen; Cao, Jianda; Zhang, Huanxia] Jiaxing Univ, Coll Mat & Text Engn, Jiaxing 314001, Zhejiang, Peoples R China. [Yue, Binbin] Ctr High Pressure Sci & Technol Adv Res, 1690 Cailun Rd, Shanghai 201203, Peoples R China. [Yue, Binbin] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Zhang, HX (reprint author), Jiaxing Univ, Coll Mat & Text Engn, Jiaxing 314001, Zhejiang, Peoples R China. EM zhuanghuanxia818@163.com FU key laboratory of yarn material forming and processing technology of Zhejiang Province [MTC 2014-002]; Jiaxing project of innovation team [MTC 2015-001, MTC 2015-005, MTC 2015-008]; scientific research project of Jiaxing university [70515005] FX The financial support from the scholarship of key laboratory of yarn material forming and processing technology of Zhejiang Province (MTC 2014-002), Jiaxing project of innovation team (MTC 2015-001, MTC 2015-005 and MTC 2015-008) and the financial support from scientific research project of Jiaxing university (70515005) is also acknowledged. All authors thank Dr. Camelia Stan for proofreading this manuscript. NR 31 TC 0 Z9 0 U1 31 U2 31 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 APR PY 2017 VL 114 BP 731 EP 739 DI 10.1016/j.carbon.2016.12.063 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EJ5HY UT WOS:000393249600083 ER PT J AU Chakrabarti, A Ford, ME Gregory, D Hu, RR Keturakis, CJ Lwin, S Tang, YD Yang, Z Zhu, MH Banares, MA Wachs, IE AF Chakrabarti, Anisha Ford, Michael E. Gregory, Daniel Hu, Rongrong Keturakis, Christopher J. Lwin, Soe Tang, Yadan Yang, Zhou Zhu, Minghui Banares, Miguel A. Wachs, Israel E. TI A decade plus of operando spectroscopy studies SO CATALYSIS TODAY LA English DT Article; Proceedings Paper CT 5th International Conference on Operando Spectroscopy (Operando) CY MAY, 2015 CL Deauville, FRANCE DE Operando; Spectroscopy; Catalysis; Review; In situ ID WATER-GAS-SHIFT; METAL-OXIDE CATALYSTS; RAY-ABSORPTION-SPECTROSCOPY; TRANSMISSION ELECTRON-MICROSCOPY; ENHANCED RAMAN-SPECTROSCOPY; REAL-TIME PROBE; ALCOHOL SELECTIVE OXIDATION; ONLINE ACTIVITY MEASUREMENT; IN-SITU CHARACTERIZATION; N-BUTANE OXIDATION AB Because of the ability significantly improved Historical and current extensively reviewed. to directly probe the catalyst under reaction conditions, operando studies have the catalysis literature. The number of operando publications continues to increase. operando spectroscopy studies concerning all catalyst types and applications are extensively reviewed. (C) 2016 Elsevier B.V. All rights reserved. C1 [Chakrabarti, Anisha; Ford, Michael E.; Gregory, Daniel; Hu, Rongrong; Keturakis, Christopher J.; Lwin, Soe; Tang, Yadan; Yang, Zhou; Zhu, Minghui; Wachs, Israel E.] Lehigh Univ, Dept Chem & Biomol Engn, Operando Mol Spect & Catalysis Lab, Bethlehem, PA 18015 USA. [Banares, Miguel A.] CSIC, Inst Catalisis ICP, Catalyt Spect Lab, Spect & Ind Catalysis SpeICat, Madrid, Spain. [Keturakis, Christopher J.] Cummins Emiss Solut, Stoughton, WI USA. [Lwin, Soe] Idaho Natl Lab, Idaho Falls, ID USA. [Tang, Yadan] Cummins Inc, Columbus, IN USA. RP Wachs, IE (reprint author), Lehigh Univ, Dept Chem & Biomol Engn, Operando Mol Spect & Catalysis Lab, Bethlehem, PA 18015 USA. EM iew0@lehigh.edu FU Center for Understanding & Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME); Energy Frontier Research Center - DOE, Office of Science, Office of Basic Energy Sciences [DE-SC0012577]; Department of Energy Basic Energy Sciences [FG02-93ER14350, DE-SC0014510]; Spanish Ministry [CTQ2014-57578-R] FX This work was supported by the Center for Understanding & Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME), an Energy Frontier Research Center funded by DOE, Office of Science, Office of Basic Energy Sciences [DE-SC0012577]; the Department of Energy Basic Energy Sciences [FG02-93ER14350, DE-SC0014510]; and the Spanish Ministry [CTQ2014-57578-R]. NR 188 TC 0 Z9 0 U1 10 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0920-5861 EI 1873-4308 J9 CATAL TODAY JI Catal. Today PD APR 1 PY 2017 VL 283 BP 27 EP 53 DI 10.1016/j.cattod.2016.12.012 PG 27 WC Chemistry, Applied; Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA EJ5GB UT WOS:000393244700004 ER PT J AU Bender, MA Berry, JW Hammond, SD Hemmert, KS McCauley, S Moore, B Moseley, B Phillips, CA Resnick, D Rodrigues, A AF Bender, Michael A. Berry, Jonathan W. Hammond, Simon D. Hemmert, K. Scott McCauley, Samuel Moore, Branden Moseley, Benjamin Phillips, Cynthia A. Resnick, David Rodrigues, Arun TI Two-level main memory co-design: Multi-threaded algorithmic primitives, analysis, and simulation SO JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING LA English DT Article; Proceedings Paper CT 29th IEEE International Parallel and Distributed Processing Symposium (IPDPS) CY MAY 25-29, 2015 CL Hyderabad, INDIA SP IEEE, IEEE Comp Soc DE Two-level memory; High-bandwidth memory; Sorting; k-means clustering ID CLUSTERING DATA STREAMS AB A challenge in computer architecture is that processors often cannot be fed data from DRAM as fast as CPUs can consume it. Therefore, many applications are memory-bandwidth bound. With this motivation and the realization that traditional architectures (with all DRAM reachable only via bus) are insufficient to feed groups of modern processing units, vendors have introduced a variety of non-DDR 3D memory technologies (Hybrid Memory Cube (HMC),Wide I/O 2, High Bandwidth Memory (HBM)). These offer higher bandwidth and lower power by stacking DRAM chips on the processor or nearby on a silicon interposer. We will call these solutions "near-memory," and if user-addressable, "scratchpad." High-performance systems on the market now offer two levels of main memory: near-memory on package and traditional DRAM further away. In the near term we expect the latencies near-memory and DRAM to be similar. Thus, it is natural to think of near-memory as another module on the DRAM level of the memory hierarchy. Vendors are expected to offer modes in which the near memory is used as cache, but we believe that this will be inefficient. In this paper, we explore the design space for a user-controlled multi-level main memory. Our work identifies situations in which rewriting application kernels can provide significant performance gains when using near-memory. We present algorithms designed for two-level main memory, using divide and-conquer to partition computations and streaming to exploit data locality. We consider algorithms for the fundamental application of sorting and for the data analysis kernel k-means. Our algorithms asymptotically reduce memory-block transfers under certain architectural parameter settings. We use and extend Sandia National Laboratories' SST simulation capability to demonstrate the relationship between increased bandwidth and improved algorithmic performance. Memory access counts from simulations corroborate predicted performance improvements for our sorting algorithm. In contrast, the k-means algorithm is generally CPU bound and does not improve when using near-memory except under extreme conditions. These conditions require large instances that rule out SST simulation, but we demonstrate improvements by running on a customized machine with high and low bandwidth memory. These case studies in co-design serve as positive and cautionary templates, respectively, for the major task of optimizing the computational kernels of many fundamental applications for two-level main memory systems. (C) 2017 Elsevier Inc. All rights reserved. C1 [Bender, Michael A.] SUNY Stony Brook, Comp Sci, Stony Brook, NY 11794 USA. [McCauley, Samuel] SUNY Stony Brook, Stony Brook, NY 11794 USA. [Berry, Jonathan W.; Hammond, Simon D.; Hemmert, K. Scott; Moore, Branden; Phillips, Cynthia A.; Resnick, David; Rodrigues, Arun] Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. [Moseley, Benjamin] Washington Univ, Dept Comp Sci, St Louis, MO 63130 USA. [Moseley, Benjamin] Washington Univ, Dept Engn, St Louis, MO 63130 USA. RP Berry, JW (reprint author), Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. EM bender@cs.stonybrook.edu; jberry@sandia.gov; sdhammo@sandia.gov; kshemme@sandia.gov; smccauley@cs.stonybrook.edu; bjmoor@sandia.gov; moseleyb85@gmail.com; caphill@sandia.gov; drresni@sandia.gov; afrodni@sandia.gov FU Laboratory Directed Research and Development program at Sandia National Laboratories; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; NSF [CNS 1408695, CCF 1439084, IIS 1247726, IIS 1251137, CCF 1217708, CCF 1114809] FX This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories, 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. Michael Bender and Sam McCauley were also supported by the following NSF grants: CNS 1408695, CCF 1439084, IIS 1247726, IIS 1251137, CCF 1217708, and CCF 1114809. NR 41 TC 0 Z9 0 U1 11 U2 11 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0743-7315 EI 1096-0848 J9 J PARALLEL DISTR COM JI J. Parallel Distrib. Comput. PD APR PY 2017 VL 102 BP 213 EP 228 DI 10.1016/j.jpdc.2016.12.009 PG 16 WC Computer Science, Theory & Methods SC Computer Science GA EJ9FT UT WOS:000393532700018 ER PT J AU Jeon, H Massoudi, M Kim, J AF Jeon, Hyoseung Massoudi, Mehrdad Kim, Jeongho TI Magneto-hydrodynamics-driven mixing of a reagent and a phosphate-buffered solution: A computational study SO APPLIED MATHEMATICS AND COMPUTATION LA English DT Article DE Magnetohydrodynamics; Micromixing; Mixing index; Phosphate-buffered saline; Computational fluid dynamics ID ELECTRORHEOLOGICAL MATERIALS; MICROMIXER; MICROCHANNEL; STIRRER; DESIGN; FLUIDS; MIXER; MICROFLUIDICS; SIMULATIONS; FLOW AB Magnetohydrodynamic (MHD) mixing, which is one of the most active mixing methods in a microfluidic system, can be used to optimize the mixing of a reagent and phosphate-buffered solution (PBS) within a short time. The aim of this study is to investigate the capability of MHD mixing with respect to the shape and configuration of the electrodes, the applied voltage, and the height of the micromixer. A reagent that fills the mixer is considered for mixing with the PBS. The mixing capabilities of six different electrode configurations are first quantitatively evaluated based on a mixing index. The configuration determined to be the most effective is then used to evaluate the mixing capability with respect to the applied voltage and height of the micromixer. The results of this study confirm that numerical analysis can be used to determine the optimal MHD mixing conditions for various electrode geometries. (C) 2016 Elsevier Inc. All rights reserved. C1 [Jeon, Hyoseung] Kyung Hee Univ, Dept Engn Math, Yongin 17104, Kyunggi Do, South Korea. [Massoudi, Mehrdad] US DOE, NETL, Pittsburgh, PA 15236 USA. [Kim, Jeongho] Kyung Hee Univ, Coll Med, Dept Biomed Engn, Seoul 02447, South Korea. RP Kim, J (reprint author), Kyung Hee Univ, Coll Med, Dept Biomed Engn, Seoul 02447, South Korea. EM kim.jeongho@gmail.com FU National Research Foundation of Korea (NRF) Grant - Korean Government [NRF-2015R1D1A1A01060863] FX This research was supported by the National Research Foundation of Korea (NRF) Grant funded by the Korean Government (NRF-2015R1D1A1A01060863). NR 38 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0096-3003 EI 1873-5649 J9 APPL MATH COMPUT JI Appl. Math. Comput. PD APR 1 PY 2017 VL 298 BP 261 EP 271 DI 10.1016/j.amc.2016.11.026 PG 11 WC Mathematics, Applied SC Mathematics GA EI8VE UT WOS:000392785400020 ER PT J AU Zou, SY Abdelkhalik, O Robinett, R Bacelli, G Wilson, D AF Zou, Shangyan Abdelkhalik, Ossama Robinett, Rush Bacelli, Giorgio Wilson, David TI Optimal control of wave energy converters SO RENEWABLE ENERGY LA English DT Article DE Wave energy conversion; Singular arc control; Optimal control; Bang-bang control AB Optimal control theory is applied to compute control for a single-degree-of-freedom heave wave energy converter. The goal is to maximize the energy extraction per cycle. Both constrained and unconstrained optimal control problems are presented. Both periodic and non-periodic excitation forces are considered. In contrast to prior work, it is shown that for this non-autonomous system, the optimal control, in general, includes both singular arc and bang-bang modes. Conditions that determine the switching times to/from the singular arc are derived. Simulation results show that the proposed optimal control solution matches the solution obtained using the complex conjugate control. A generic linear dynamic model is used in the simulations. The main advantage of the proposed control is that it finds the optimal control without the need for wave prediction; it only requires the knowledge of the excitation force and its derivatives at the current time. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Zou, Shangyan; Abdelkhalik, Ossama; Robinett, Rush] Michigan Technol Univ, Mech Engn Engn Mech Dept, Houghton, MI 49931 USA. [Bacelli, Giorgio; Wilson, David] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Abdelkhalik, O (reprint author), Michigan Technol Univ, Mech Engn Engn Mech Dept, Houghton, MI 49931 USA. EM szou2@mtu.edu; ooabdelk@mtu.edu; rdrobine@mtu.edu; gbacell@sandia.gov; dwilso@sandia.gov OI Abdelkhalik, Ossama/0000-0003-4850-6353 NR 18 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 0960-1481 J9 RENEW ENERG JI Renew. Energy PD APR PY 2017 VL 103 BP 217 EP 225 DI 10.1016/j.renene.2016.11.036 PG 9 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA EI8PM UT WOS:000392769800020 ER PT J AU Schmitt, TG Kumar, S Stecke, KE Glover, FW Ehlen, MA AF Schmitt, Thomas G. Kumar, Sanjay Stecke, Kathryn E. Glover, Fred W. Ehlen, Mark A. TI Mitigating disruptions in a multi-echelon supply chain using adaptive ordering SO OMEGA-INTERNATIONAL JOURNAL OF MANAGEMENT SCIENCE LA English DT Article DE Risk; Supply chain disruptions; Expediting; Inventory control ID INVENTORY SYSTEMS; LOST-SALES; LEAD-TIME; INFORMATION; RISK; BULLWHIP; DEMAND; MODELS; POLICY; OPTIMIZATION AB Supply chains often experience significant economic losses from disruptions such as facility breakdowns, transportation mishaps, natural calamities, and intentional attacks. To help respond and recover from a disruption, we investigate adjustments in order activity across four echelons including assembly. Simulation experiments reveal that the impact of a disruption depends on its location, with costlier and longer lasting impacts occurring from disruptions at echelons close to ultimate consumption. Cost functions based on system inventory and service can be quite ill-behaved in these complex problem settings. Expediting, an adaptive ordering approach often used to mitigate disruptions, can trigger unintended bullwhip effects, and hurt rather than help overall performance. As an alternative to expediting interventions, dynamic order-up-to policies show promise as an adaptive mitigation tool. We also find benefits in the dynamic policies from incorporating a metaheuristic parameter search over multiple echelons, yielding significantly better solution quality than embedded unimodal search. (C) 2016 Elsevier Ltd All rights reserved. C1 [Schmitt, Thomas G.] Univ Washington, Seattle, WA 98195 USA. [Kumar, Sanjay] Valparaiso Univ, Coll Business, 1909 Chapel Dr, Valparaiso, IN 46383 USA. [Stecke, Kathryn E.] Univ Texas Dallas, Sch Management, SM 40,800 West Campbell Rd, Richardson, TX 75080 USA. [Glover, Fred W.] OptTek Syst Inc, 2241 17th St, Boulder, CO 80302 USA. [Ehlen, Mark A.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM glennsch@uw.edu; sanjay.kumar@valpo.edu; kstecke@utdallas.edu; glover@OptTek.com; maehlen@sandia.gov NR 89 TC 0 Z9 0 U1 18 U2 18 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0305-0483 J9 OMEGA-INT J MANAGE S JI Omega-Int. J. Manage. Sci. PD APR PY 2017 VL 68 BP 185 EP 198 DI 10.1016/j.omega.2016.07.004 PG 14 WC Management; Operations Research & Management Science SC Business & Economics; Operations Research & Management Science GA EI5VX UT WOS:000392565500015 ER PT J AU Pries, CEH Castanha, C Porras, RC Torn, MS AF Pries, Caitlin E. Hicks Castanha, C. Porras, R. C. Torn, M. S. TI The whole-soil carbon flux in response to warming SO SCIENCE LA English DT Article ID ORGANIC-CARBON; TEMPERATURE SENSITIVITY; CLIMATE-CHANGE; RESPIRATION; DECOMPOSITION; DYNAMICS; MATTER; CO2; METAANALYSIS; VEGETATION AB Soil organic carbon harbors three times as much carbon as Earth's atmosphere, and its decomposition is a potentially large climate change feedback and major source of uncertainty in climate projections. The response of whole-soil profiles to warming has not been tested in situ. In a deep warming experiment in mineral soil, we found that CO2 production from all soil depths increased with 4 degrees C warming; annual soil respiration increased by 34 to 37%. All depths responded to warming with similar temperature sensitivities, driven by decomposition of decadal-aged carbon. Whole-soil warming reveals a larger soil respiration response than many in situ experiments (most of which only warm the surface soil) and models. C1 [Pries, Caitlin E. Hicks; Castanha, C.; Porras, R. C.; Torn, M. S.] Lawrence Berkeley Natl Lab, Climate Sci Dept, Climate & Ecosyst Sci Div, Berkeley, CA 94720 USA. [Torn, M. S.] Univ Calif Berkeley, Energy & Resources Grp, Berkeley, CA 94720 USA. RP Pries, CEH; Torn, MS (reprint author), Lawrence Berkeley Natl Lab, Climate Sci Dept, Climate & Ecosyst Sci Div, Berkeley, CA 94720 USA.; Torn, MS (reprint author), Univ Calif Berkeley, Energy & Resources Grp, Berkeley, CA 94720 USA. EM cehpries@lbl.gov; mstorn@lbl.gov OI Castanha, Cristina/0000-0001-7327-5169 FU Terrestrial Ecosystem Science Program by the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Data presented in this paper are available in tables S3 to S5 and at DOI: 10.17040/ISCN/1346192. This work was supported as part of the Terrestrial Ecosystem Science Program by the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy under contract DE-AC02-05CH11231. We thank B. Zhu, B. Curtis, E. Brodie, P. Nico, W. Riley, N. Tas, R. Abramoff, K. Georgiou, P. Cook, A. Morales, J. Erspamer, A. Thomson, J. York, C. O'Neill, C. West, and E. Poppleton. NR 33 TC 0 Z9 0 U1 19 U2 19 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 0036-8075 EI 1095-9203 J9 SCIENCE JI Science PD MAR 31 PY 2017 VL 355 IS 6332 BP 1420 EP 1422 DI 10.1126/science.aal1319 PG 3 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EQ1DL UT WOS:000397809500042 ER PT J AU Neel, AJ Hilton, MJ Sigman, MS Toste, FD AF Neel, Andrew J. Hilton, Margaret J. Sigman, Matthew S. Toste, F. Dean TI Exploiting non-covalent pi interactions for catalyst design SO NATURE LA English DT Review ID AROMATIC STACKING INTERACTIONS; LONE-PAIR; ASYMMETRIC CATALYSIS; AB-INITIO; SUPRAMOLECULAR COMPLEXES; TRANSFER HYDROGENATION; ENOLATE CHEMISTRY; SQUALENE CYCLASE; ANION-CATALYSIS; ACIDIC SURFACES AB Molecular recognition, binding and catalysis are often mediated by non-covalent interactions involving aromatic functional groups. Although the relative complexity of these so-called pi interactions has made them challenging to study, theory and modelling have now reached the stage at which we can explain their physical origins and obtain reliable insight into their effects on molecular binding and chemical transformations. This offers opportunities for the rational manipulation of these complex non-covalent interactions and their direct incorporation into the design of small-molecule catalysts and enzymes. C1 [Neel, Andrew J.; Toste, F. Dean] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Neel, Andrew J.; Toste, F. Dean] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Hilton, Margaret J.; Sigman, Matthew S.] Univ Utah, Dept Chem, 315 South 1400 East, Salt Lake City, UT 84112 USA. [Neel, Andrew J.] Merck & Co Inc, Dept Proc Chem, Rahway, NJ 07065 USA. RP Toste, FD (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Toste, FD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM fdtoste@berkeley.edu FU NSF [CHE-1361296]; NIHGMS [R35 GM118190] FX We thank A. Milo for discussions. M.J.H. and M.S.S. thank the NSF (CHE-1361296) for financial support; A.J.N. and F.D.T. thank the NIHGMS (R35 GM118190) for financial support. NR 102 TC 0 Z9 0 U1 15 U2 15 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 MAR 30 PY 2017 VL 543 IS 7647 BP 637 EP 646 DI 10.1038/nature21701 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP8IS UT WOS:000397619700042 PM 28358089 ER PT J AU Scholes, GD Fleming, GR Chen, LX Aspuru-Guzik, A Buchleitner, A Coker, DF Engel, GS van Grondelle, R Ishizaki, A Jonas, DM Lundeen, JS McCusker, JK Mukamel, S Ogilvie, JP Olaya-Castro, A Ratner, MA Spano, FC Whaley, KB Zhu, XY AF Scholes, Gregory D. Fleming, Graham R. Chen, Lin X. Aspuru-Guzik, Alan Buchleitner, Andreas Coker, David F. Engel, Gregory S. van Grondelle, Rienk Ishizaki, Akihito Jonas, David M. Lundeen, Jeff S. McCusker, James K. Mukamel, Shaul Ogilvie, Jennifer P. Olaya-Castro, Alexandra Ratner, Mark A. Spano, Frank C. Whaley, K. Birgitta Zhu, Xiaoyang TI Using coherence to enhance function in chemical and biophysical systems SO NATURE LA English DT Review ID COUPLED ELECTRON-TRANSFER; PHOTOSYNTHETIC ENERGY-TRANSFER; BRIDGE-ACCEPTOR SYSTEMS; EXCITED-STATE DYNAMICS; LONG-RANGE ELECTRON; QUANTUM COHERENCE; ROOM-TEMPERATURE; PHYSIOLOGICAL TEMPERATURE; CHARGE SEPARATION; SOLAR-CELLS AB Coherence phenomena arise from interference, or the addition, of wave-like amplitudes with fixed phase differences. Although coherence has been shown to yield transformative ways for improving function, advances have been confined to pristine matter and coherence was considered fragile. However, recent evidence of coherence in chemical and biological systems suggests that the phenomena are robust and can survive in the face of disorder and noise. Here we survey the state of recent discoveries, present viewpoints that suggest that coherence can be used in complex chemical systems, and discuss the role of coherence as a design element in realizing function. C1 [Scholes, Gregory D.] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA. [Fleming, Graham R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Fleming, Graham R.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Chen, Lin X.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Chen, Lin X.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Aspuru-Guzik, Alan] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Buchleitner, Andreas] Albert Ludwigs Univ Freiburg, Inst Phys, D-79104 Freiburg, Germany. [Coker, David F.] Boston Univ, Dept Chem, 590 Commonwealth Ave, Boston, MA 02215 USA. [Engel, Gregory S.] Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA. [van Grondelle, Rienk] Vrije Univ Amsterdam, Dept Phys & Astron, NL-1081 HV Amsterdam, Netherlands. [Ishizaki, Akihito] Natl Inst Nat Sci, Inst Mol Sci, Okazaki, Aichi 4448585, Japan. [Jonas, David M.] Univ Colorado, Dept Chem & Biochem, Campus Box 215, Boulder, CO 80309 USA. [Lundeen, Jeff S.] Univ Ottawa, Dept Phys, Ottawa, ON K1N 6N5, Canada. [McCusker, James K.] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA. [Mukamel, Shaul] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. [Mukamel, Shaul] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [Ogilvie, Jennifer P.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Olaya-Castro, Alexandra] UCL, Dept Phys & Astron, London WC1E 6BT, England. [Ratner, Mark A.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Spano, Frank C.] Temple Univ, Dept Chem, Philadelphia, PA 19122 USA. [Whaley, K. Birgitta] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Whaley, K. Birgitta] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Zhu, Xiaoyang] Columbia Univ, Dept Chem, New York, NY 10027 USA. RP Scholes, GD (reprint author), Princeton Univ, Dept Chem, Princeton, NJ 08544 USA.; Fleming, GR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Fleming, GR (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. EM gscholes@princeton.edu; GRFleming@lbl.gov NR 107 TC 0 Z9 0 U1 15 U2 15 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 MAR 30 PY 2017 VL 543 IS 7647 BP 647 EP 656 DI 10.1038/nature21425 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP8IS UT WOS:000397619700043 PM 28358065 ER PT J AU Jeon, MY Kim, D Kumar, P Lee, PS Rangnekar, N Bai, P Shete, M Elyassi, B Lee, HS Narasimharao, K Basahel, SN Al-Thabaiti, S Xu, WQ Cho, HJ Fetisov, EO Thyagarajan, R DeJaco, RF Fan, W Mkhoyan, KA Siepmann, JI Tsapatsis, M AF Jeon, Mi Young Kim, Donghun Kumar, Prashant Lee, Pyung Soo Rangnekar, Neel Bai, Peng Shete, Meera Elyassi, Bahman Lee, Han Seung Narasimharao, Katabathini Basahel, Sulaiman Nasir Al-Thabaiti, Shaeel Xu, Wenqian Cho, Hong Je Fetisov, Evgenii O. Thyagarajan, Raghuram DeJaco, Robert F. Fan, Wei Mkhoyan, K. Andre Siepmann, J. Ilja Tsapatsis, Michael TI Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets SO NATURE LA English DT Article ID ORIENTED MFI MEMBRANES; HIERARCHICALLY ORGANIZED ZEOLITES; FREE SECONDARY GROWTH; HYDROTHERMAL SYNTHESIS; CRYSTAL-GROWTH; SEEDED GROWTH; INTERGROWTH; SILICALITE; SEPARATION; PERFORMANCE AB A zeolite with structure type MFI1,2 is an aluminosilicate or silicate material that has a three-dimensionally connected pore network, which enables molecular recognition in the size range 0.5-0.6 nm. These micropore dimensions are relevant for many valuable chemical intermediates, and therefore MFI-type zeolites are widely used in the chemical industry as selective catalysts or adsorbents(3-5). As with all zeolites, strategies to tailor them for specific applications include controlling their crystal size and shape(5-8). Nanometre-thick MFI crystals (nanosheets) have been introduced in pillared(9) and self-pillared (intergrown)(10) architectures, offering improved mass-transfer characteristics for certain adsorption and catalysis applications(11-14). Moreover, single (non-intergrown and nonlayered) nanosheets have been used to prepare thin membranes(15,16) that could be used to improve the energy efficiency of separation processes(17). However, until now, single MFI nanosheets have been prepared using a multi-step approach based on the exfoliation of layered MFI9,15, followed by centrifugation to remove non-exfoliated particles(18). This top-down method is time-consuming, costly and low-yield and it produces fragmented nanosheets with submicrometre lateral dimensions. Alternatively, direct (bottom-up) synthesis could produce high-aspect-ratio zeolite nanosheets, with improved yield and at lower cost. Here we use a nanocrystal-seeded growth method triggered by a single rotational intergrowth to synthesize high-aspect-ratio MFI nanosheets with a thickness of 5 nanometres (2.5 unit cells). These high-aspect-ratio nanosheets allow the fabrication of thin and defect-free coatings that effectively cover porous substrates. These coatings can be intergrown to produce high-flux and ultra-selective MFI membranes that compare favourably with other MFI membranes prepared from existing MFI materials (such as exfoliated nanosheets or nanocrystals). C1 [Jeon, Mi Young; Kim, Donghun; Kumar, Prashant; Lee, Pyung Soo; Rangnekar, Neel; Bai, Peng; Shete, Meera; Elyassi, Bahman; Lee, Han Seung; DeJaco, Robert F.; Mkhoyan, K. Andre; Tsapatsis, Michael] Univ Minnesota, Dept Chem Engn & Mat Sci, 421 Washington Ave SE, Minneapolis, MN 55455 USA. [Bai, Peng; Fetisov, Evgenii O.; Thyagarajan, Raghuram; Siepmann, J. Ilja] Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA. [Bai, Peng; Fetisov, Evgenii O.; Thyagarajan, Raghuram; Siepmann, J. Ilja] Univ Minnesota, Chem Theory Ctr, Minneapolis, MN 55455 USA. [Narasimharao, Katabathini; Basahel, Sulaiman Nasir; Al-Thabaiti, Shaeel] King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 21589, Saudi Arabia. [Xu, Wenqian] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Cho, Hong Je; Fan, Wei] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA. [Lee, Pyung Soo] KRICT, Ctr Membrane, Adv Green Chem Mat Div, Daejeon 34114, South Korea. RP Kim, D; Lee, PS; Tsapatsis, M (reprint author), Univ Minnesota, Dept Chem Engn & Mat Sci, 421 Washington Ave SE, Minneapolis, MN 55455 USA.; Lee, PS (reprint author), KRICT, Ctr Membrane, Adv Green Chem Mat Div, Daejeon 34114, South Korea. EM kimx1408@umn.edu; zeolite@krict.re.kr; tsapa001@umn.edu FU ARPA-E programme of the US Department of Energy [DE-AR0000338 (0670-3240)]; Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0001015]; US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DEFG02-12ER16362]; NSF through the MRSEC programme; DOE Office of Science [DE-AC02-06CH11357]; Office of Science of the Department of Energy [DE-AC02-06CH11357] FX This work was supported by the ARPA-E programme of the US Department of Energy under Award DE-AR0000338 (0670-3240) for MFI nanosheet synthesis and characterization; by the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0001015 for membrane fabrication and permeation testing; by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DEFG02-12ER16362 for the theoretical calculations; and by the Deanship of Scientific Research at the King Abdulaziz University D-003/433 for zeolite and membrane microstructure characterization. Parts of this work were carried out in the Characterization Facility, University of Minnesota, which receives partial support from the NSF through the MRSEC programme. SEM measurements were partially performed on a Hitachi 8230 provided by NSF MRI DMR-1229263. This research used the 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 number DE-AC02-06CH11357. For the theoretical calculations we used the resources of the Minnesota Supercomputing Institute and of the Argonne Leadership Computing Facility (ALCF) at Argonne National Laboratory, which is supported by the Office of Science of the Department of Energy under contract DE-AC02-06CH11357. NR 53 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 0028-0836 EI 1476-4687 J9 NATURE JI Nature PD MAR 30 PY 2017 VL 543 IS 7647 BP 690 EP + DI 10.1038/nature21421 PG 17 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP8IS UT WOS:000397619700050 PM 28297708 ER PT J AU Zhang, Q Jiang, XJ Tong, D Davis, SJ Zhao, HY Geng, GN Feng, T Zheng, B Lu, ZF Streets, DG Ni, RJ Brauer, M van Donkelaar, A Martin, RV Huo, H Liu, Z Pan, D Kan, HD Yan, YY Lin, JT He, KB Guan, DB AF Zhang, Qiang Jiang, Xujia Tong, Dan Davis, Steven J. Zhao, Hongyan Geng, Guannan Feng, Tong Zheng, Bo Lu, Zifeng Streets, David G. Ni, Ruijing Brauer, Michael van Donkelaar, Aaron Martin, Randall V. Huo, Hong Liu, Zhu Pan, Da Kan, Haidong Yan, Yingying Lin, Jintai He, Kebin Guan, Dabo TI Transboundary health impacts of transported global air pollution and international trade SO NATURE LA English DT Article ID FINE PARTICULATE MATTER; HUMAN MORTALITY; INTERCONTINENTAL TRANSPORT; DISEASE; BURDEN; OZONE; CHINA; EXPOSURE; QUALITY AB Millions of people die every year from diseases caused by exposure to outdoor air pollution(1-5). Some studies have estimated premature mortality related to local sources of air pollution(6,7), but local air quality can also be affected by atmospheric transport of pollution from distant sources(8-18). International trade is contributing to the globalization of emission and pollution as a result of the production of goods (and their associated emissions) in one region for consumption in another region(14,19-22). The effects of international trade on air pollutant emissions(23), air quality(14) and health(24) have been investigated regionally, but a combined, global assessment of the health impacts related to international trade and the transport of atmospheric air pollution is lacking. Here we combine four global models to estimate premature mortality caused by fine particulate matter (PM2.5) pollution as a result of atmospheric transport and the production and consumption of goods and services in different world regions. We find that, of the 3.45 million premature deaths related to PM2.5 pollution in 2007 worldwide, about 12 per cent (411,100 deaths) were related to air pollutants emitted in a region of the world other than that in which the death occurred, and about 22 per cent (762,400 deaths) were associated with goods and services produced in one region for consumption in another. For example, PM2.5 pollution produced in China in 2007 is linked to more than 64,800 premature deaths in regions other than China, including more than 3,100 premature deaths in western Europe and the USA; on the other hand, consumption in western Europe and the USA is linked to more than 108,600 premature deaths in China. Our results reveal that the transboundary health impacts of PM2.5 pollution associated with international trade are greater than those associated with long-distance atmospheric pollutant transport. C1 [Zhang, Qiang; Tong, Dan; Davis, Steven J.; Zhao, Hongyan; Geng, Guannan; Feng, Tong; He, Kebin; Guan, Dabo] Tsinghua Univ, Dept Earth Syst Sci, Key Lab Earth Syst Modeling, Minist Educ, Beijing 100084, Peoples R China. [Jiang, Xujia; Zheng, Bo; He, Kebin] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. [Davis, Steven J.] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA. [Lu, Zifeng; Streets, David G.] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ni, Ruijing; Yan, Yingying; Lin, Jintai] Peking Univ, Lab Climate & Ocean Atmosphere Studies, Dept Atmospher & Ocean Sci, Sch Phys, Beijing 100871, Peoples R China. [Brauer, Michael] Univ British Columbia, Sch Populat & Publ Hlth, Vancouver, BC V6T 1Z3, Canada. [van Donkelaar, Aaron; Martin, Randall V.] Dalhousie Univ, Dept Phys & Atmospher Sci, Halifax, NS B3H 4R2, Canada. [Martin, Randall V.] Harvard Smithsonian Ctr Astrophys, Smithsonian Astrophys Observ, 60 Garden St, Cambridge, MA 02138 USA. [Huo, Hong] Tsinghua Univ, Inst Energy Environm & Econ, Beijing 100084, Peoples R China. [Liu, Zhu] CALTECH, Resnick Sustainabil Inst, Pasadena, CA 91125 USA. [Pan, Da] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA. [Kan, Haidong] Fudan Univ, Sch Publ Hlth, Shanghai, Peoples R China. [He, Kebin] State Environm Protect Key Lab Sources & Control, Beijing 100084, Peoples R China. [Guan, Dabo] Univ East Anglia, Sch Int Dev, Norwich NR4 7TJ, Norfolk, England. RP Zhang, Q; Davis, SJ; He, KB (reprint author), Tsinghua Univ, Dept Earth Syst Sci, Key Lab Earth Syst Modeling, Minist Educ, Beijing 100084, Peoples R China.; He, KB (reprint author), Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China.; Davis, SJ (reprint author), Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA.; Lin, JT (reprint author), Peking Univ, Lab Climate & Ocean Atmosphere Studies, Dept Atmospher & Ocean Sci, Sch Phys, Beijing 100871, Peoples R China.; He, KB (reprint author), State Environm Protect Key Lab Sources & Control, Beijing 100084, Peoples R China. EM qiangzhang@tsinghua.edu.cn; sjdavis@uci.edu; linjt@pku.edu.cn; hekb@tsinghua.edu.cn FU National Natural Science Foundation of China [41625020, 41629501, 41422502, 41222036, 41541039, 71322304, 41501605]; China's National Basic Research Program [2014CB441301, 2014CB441303]; Collaborative Innovation Center for Regional Environmental Quality; Cyrus Tang Foundation; National Key R&D Program of China [2016YFA0602604]; UK Economic and Social Research Council [ES/L016028/1]; UK Natural Environment Research Council [NE/N00714X/1]; British Academy [AF150310] FX This work is supported by the National Natural Science Foundation of China (41625020, 41629501, 41422502, 41222036 and 41541039) and China's National Basic Research Program (2014CB441301 and 2014CB441303). Q.Z. and K.H. are supported by the Collaborative Innovation Center for Regional Environmental Quality and the Cyrus Tang Foundation. The work at Argonne National Laboratory acknowledges the Modeling, Analysis and Predictability (MAP) programme of the National Aeronautics and Space Administration (NASA) under Proposal No. 08-MAP-0143, for which we thank D. Considine (NASA) and M. Chin (NASA Goddard Space Flight Center). H.H. acknowledges the support of the National Natural Science Foundation of China (71322304). Z.L. acknowledges the support from the National Natural Science Foundation of China (41501605). D.G. acknowledges the support from the National Key R&D Program of China (2016YFA0602604), the UK Economic and Social Research Council (ES/L016028/1), the UK Natural Environment Research Council (NE/N00714X/1), and the British Academy (AF150310). We thank T. Xue for discussions on statistics. NR 33 TC 1 Z9 1 U1 18 U2 18 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 MAR 30 PY 2017 VL 543 IS 7647 BP 705 EP + DI 10.1038/nature21712 PG 14 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP8IS UT WOS:000397619700053 PM 28358094 ER PT J AU Ju, YS Martincorena, I Gerstung, M Petljak, M Alexandrov, LB Rahbari, R Wedge, DC Davies, HR Ramakrishna, M Fullam, A Martin, S Alder, C Patel, N Gamble, S O'Meara, S Giri, DD Sauer, T Pinder, SE Purdie, CA Borg, A Stunnenberg, H van de Vijver, M Tan, BKT Caldas, C Tutt, A Ueno, NT van't Veer, LJ Martens, JWM Sotiriou, C Knappskog, S Span, PN Lakhani, SR Eyfjord, JE Borresen-Dale, AL Richardson, A Thompson, AM Viari, A Hurles, ME Nik-Zainal, S Campbell, PJ Stratton, MR AF Ju, Young Seok Martincorena, Inigo Gerstung, Moritz Petljak, Mia Alexandrov, Ludmil B. Rahbari, Raheleh Wedge, David C. Davies, Helen R. Ramakrishna, Manasa Fullam, Anthony Martin, Sancha Alder, Christopher Patel, Nikita Gamble, Steve O'Meara, Sarah Giri, Dilip D. Sauer, Torril Pinder, Sarah E. Purdie, Colin A. Borg, Ake Stunnenberg, Henk van de Vijver, Marc Tan, Benita K. T. Caldas, Carlos Tutt, Andrew Ueno, Naoto T. van't Veer, Laura J. Martens, John W. M. Sotiriou, Christos Knappskog, Stian Span, Paul N. Lakhani, Sunil R. Eyfjord, Jorunn Erla Borresen-Dale, Anne-Lise Richardson, Andrea Thompson, Alastair M. Viari, Alain Hurles, Matthew E. Nik-Zainal, Serena Campbell, Peter J. Stratton, Michael R. TI Somatic mutations reveal asymmetric cellular dynamics in the early human embryo SO NATURE LA English DT Article ID WHOLE-GENOME SEQUENCES; EARLY MAMMALIAN EMBRYO; CLONAL HEMATOPOIESIS; BREAST-CANCER; NORMAL-CELLS; NUMBER; AGE; BLASTOCYST; MOSAICISM; LANDSCAPE AB Somatic cells acquire mutations throughout the course of an individual's life. Mutations occurring early in embryogenesis are often present in a substantial proportion of, but not all, cells in postnatal humans and thus have particular characteristics and effects(1). Depending on their location in the genome and the proportion of cells they are present in, these mosaic mutations can cause a wide range of genetic disease syndromes(2) and predispose carriers to cancer(3,4). They have a high chance of being transmitted to offspring as de novo germline mutations and, in principle, can provide insights into early human embryonic cell lineages and their contributions to adult tissues(5). Although it is known that gross chromosomal abnormalities are remarkably common in early human embryos(6), our understanding of early embryonic somatic mutations is very limited. Here we use whole-genome sequences of normal blood from 241 adults to identify 163 early embryonic mutations. We estimate that approximately three base substitution mutations occur per cell per cell-doubling event in early human embryogenesis and these are mainly attributable to two known mutational signatures(7). We used the mutations to reconstruct developmental lineages of adult cells and demonstrate that the two daughter cells of many early embryonic cell-doubling events contribute asymmetrically to adult blood at an approximately 2: 1 ratio. This study therefore provides insights into the mutation rates, mutational processes and developmental outcomes of cell dynamics that operate during early human embryogenesis. C1 [Ju, Young Seok; Martincorena, Inigo; Gerstung, Moritz; Petljak, Mia; Alexandrov, Ludmil B.; Wedge, David C.; Davies, Helen R.; Ramakrishna, Manasa; Fullam, Anthony; Martin, Sancha; Alder, Christopher; Patel, Nikita; Gamble, Steve; O'Meara, Sarah; Nik-Zainal, Serena; Campbell, Peter J.; Stratton, Michael R.] Wellcome Trust Sanger Inst, Canc Genome Project, Hinxton CB10 1SA, England. [Ju, Young Seok] Korea Adv Inst Sci & Technol, Grad Sch Med Sci & Engn, Daejeon, South Korea. [Gerstung, Moritz] European Mol Biol Lab, European Bioinformat Inst, Hinxton CB10 1SD, England. [Alexandrov, Ludmil B.] Los Alamos Natl Lab, Theoret Biol & Biophys T6, Los Alamos, NM 87545 USA. [Rahbari, Raheleh; Hurles, Matthew E.] Wellcome Trust Sanger Inst, Genom Mutat & Genet Dis, Hinxton, England. [Wedge, David C.] Oxford Big Data Inst, Oxford, England. [Wedge, David C.] Wellcome Trust Ctr Human Genet, Oxford Ctr Canc Gene Res, Oxford, England. [Giri, Dilip D.] Mem Sloan Kettering Canc Ctr, Dept Pathol, 1275 York Ave, New York, NY 10021 USA. [Sauer, Torril] Univ Oslo, Inst Clin Med, Campus Akershus Univ Hosp, Lorenskog, Norway. [Pinder, Sarah E.] Kings Coll London, Kings Hlth Partners Canc Biobank, Guys Hosp, Sch Med, London, England. [Purdie, Colin A.] Ninewells Hosp & Med Sch, Dept Pathol, Dundee, Scotland. [Borg, Ake] BioCare, Strateg Canc Res Program, Lund, Sweden. [Borg, Ake] CREATE Hlth, Strateg Ctr Translat Canc Res, Lund, Sweden. [Borg, Ake] Lund Univ, Ctr Canc, Dept Pathol & Oncol, Lund, Sweden. [Stunnenberg, Henk] Radboud Univ Nijmegen, Med Ctr, Nijmegen, Netherlands. [van de Vijver, Marc] Acad Med Ctr, Dept Pathol, Amsterdam, Netherlands. [Tan, Benita K. T.] Singapore Gen Hosp, SingHlth Duke NUS Breast Ctr, Div Surg Oncol, Natl Canc Ctr Singapore,Dept Gen Surg, Singapore, Singapore. [Caldas, Carlos] Univ Cambridge, Canc Res UK CRUK Cambridge Inst, Cambridge, England. [Tutt, Andrew] Kings Coll London, Breast Canc Now Res Unit, London SE1 9RT, England. [Tutt, Andrew] Inst Canc Res, Breast Canc Now Toby Robins Res Ctr, London SW3 6JB, England. [Ueno, Naoto T.] Univ Texas MD Anderson Canc Ctr, Dept Breast Med Oncol, Houston, TX 77030 USA. [van't Veer, Laura J.] Univ Calif San Francisco, Dept Lab Med, Helen Diller Family Comprehens Canc Ctr, San Francisco, CA 94143 USA. [Martens, John W. M.] Erasmus Univ, Med Ctr, Erasmus MC Canc Inst, Dept Med Oncol, Rotterdam, Netherlands. [Sotiriou, Christos] Inst Jules Bordet, Brussels, Belgium. [Knappskog, Stian] Univ Bergen, Dept Clin Sci, Sect Oncol, Bergen, Norway. [Knappskog, Stian] Haukeland Hosp, Dept Oncol, Bergen, Norway. [Span, Paul N.] Radboud Univ Nijmegen, Med Ctr, Dept Radiat Oncol, Nijmegen, Netherlands. [Span, Paul N.] Radboud Univ Nijmegen, Med Ctr, Dept Lab Med, Nijmegen, Netherlands. [Lakhani, Sunil R.] Univ Queensland, Sch Med, Brisbane, Qld, Australia. [Lakhani, Sunil R.] Royal Brisbane & Womens Hosp, Pathol Queensland, Brisbane, Qld, Australia. [Lakhani, Sunil R.] Univ Queensland, UQ Ctr Clin Res, Brisbane, Qld, Australia. [Eyfjord, Jorunn Erla] Univ Iceland, Canc Res Lab, Reykjavik, Iceland. [Borresen-Dale, Anne-Lise] Norwegian Radium Hosp, Oslo Univ Hosp, Inst Canc Res, Dept Genet, N-0310 Oslo, Norway. [Borresen-Dale, Anne-Lise] Univ Oslo, Inst Clin Med, Fac Med, KG Jebsen Ctr Breast Canc Res, Oslo, Norway. [Richardson, Andrea] Johns Hopkins Med, Sibley Pathol Dept, Washington, DC 20016 USA. [Thompson, Alastair M.] Univ Texas MD Anderson Canc Ctr, Dept Breast Surg Oncol, Houston, TX 77030 USA. [Viari, Alain] Ctr Leon Berard, Plateforme Gilles Thomas, Synergie Lyon Canc, Lyon 08, France. RP Stratton, MR (reprint author), Wellcome Trust Sanger Inst, Canc Genome Project, Hinxton CB10 1SA, England. EM mrs@sanger.ac.uk RI Span, Paul/G-4710-2012 OI Span, Paul/0000-0002-1930-6638 FU Wellcome Trust [077012/Z/05/Z]; EMBO long-term fellowship [LTF 1203_2012]; KAIST [G04150052]; Korea Health Technology R&D project through the Korea Health Industry Development Institute (KHIDI) - Ministry of Health & Welfare, Republic of Korea [HI16C2387]; European Union (BASIS); Wellcome Trust; Chief Scientist Office of the Scottish Government Health Directorates [CZD/16/6]; Scottish Funding Council [HR03006] FX We thank M. Zernicka-Goetz at Gurdon Institute, K. J. Dawson at Wellcome Trust Sanger Institute and T. Bleazard at University of Manchester for discussion and assistance with manuscript preparation. This work was supported by the Wellcome Trust (grant reference 077012/Z/05/Z). Y.S.J. is supported by EMBO long-term fellowship (LTF 1203_2012), by KAIST (G04150052), and by a grant of the Korea Health Technology R&D project through the Korea Health Industry Development Institute (KHIDI) funded by the Ministry of Health & Welfare, Republic of Korea (HI16C2387). P.J.C. is a Wellcome Trust Senior Clinical Fellow. The ICGC Breast Cancer Consortium was supported by a grant from the European Union (BASIS) and the Wellcome Trust. For the family study, Generation Scotland received core support from the Chief Scientist Office of the Scottish Government Health Directorates (CZD/16/6) and the Scottish Funding Council (HR03006). NR 38 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 0028-0836 EI 1476-4687 J9 NATURE JI Nature PD MAR 30 PY 2017 VL 543 IS 7647 BP 714 EP + DI 10.1038/nature21703 PG 19 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP8IS UT WOS:000397619700055 PM 28329761 ER PT J AU Xu, B Dai, YM Zhao, LX Wang, K Yang, R Zhang, W Liu, JY Xiao, H Chen, GF Trugman, SA Zhu, JX Taylor, AJ Yarotski, DA Prasankumar, RP Qiu, XG AF Xu, B. Dai, Y. M. Zhao, L. X. Wang, K. Yang, R. Zhang, W. Liu, J. Y. Xiao, H. Chen, G. F. Trugman, S. A. Zhu, J. -X. Taylor, A. J. Yarotski, D. A. Prasankumar, R. P. Qiu, X. G. TI Temperature-tunable Fano resonance induced by strong coupling between Weyl fermions and phonons in TaAs SO NATURE COMMUNICATIONS LA English DT Article ID SEMIMETAL; ARCS AB Strong coupling between discrete phonon and continuous electron-hole pair excitations can induce a pronounced asymmetry in the phonon line shape, known as the Fano resonance. This effect has been observed in various systems. Here we reveal explicit evidence for strong coupling between an infrared-active phonon and electronic transitions near the Weyl points through the observation of a Fano resonance in the Weyl semimetal TaAs. The resulting asymmetry in the phonon line shape, conspicuous at low temperatures, diminishes continuously with increasing temperature. This behaviour originates from the suppression of electronic transitions near the Weyl points due to the decreasing occupation of electronic states below the Fermi level (EF) with increasing temperature, as well as Pauli blocking caused by thermally excited electrons above EF. Our findings not only elucidate the mechanism governing the tunable Fano resonance but also open a route for exploring exotic physical phenomena through phonon properties in Weyl semimetals. C1 [Xu, B.; Zhao, L. X.; Wang, K.; Yang, R.; Zhang, W.; Liu, J. Y.; Chen, G. F.; Qiu, X. G.] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100190, Peoples R China. [Xu, B.; Xiao, H.] Ctr High Pressure Sci & Technol Adv Res, Beijing 100094, Peoples R China. [Dai, Y. M.; Trugman, S. A.; Zhu, J. -X.; Yarotski, D. A.; Prasankumar, R. P.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Chen, G. F.; Qiu, X. G.] Collaborat Innovat Ctr Quantum Matter, Beijing 100190, Peoples R China. [Trugman, S. A.; Zhu, J. -X.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Taylor, A. J.] Los Alamos Natl Lab, Associate Directorate Chem Life & Earth Sci, Los Alamos, NM 87545 USA. RP Qiu, XG (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100190, Peoples R China.; Dai, YM; Prasankumar, RP (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.; Qiu, XG (reprint author), Collaborat Innovat Ctr Quantum Matter, Beijing 100190, Peoples R China. EM ymdai@lanl.gov; rpprasan@lanl.gov; xgqiu@iphy.ac.cn RI Dai, Yaomin/E-4259-2016 OI Dai, Yaomin/0000-0002-2464-3161 FU MOST (973 Project) [2015CB921303, 2015CB921102]; NSFC [91121004, 91421304, 11374345, U1530402]; LANL LDRD program; UC Office of the President under the UC Lab Fees Research Program [237789] FX We thank Ricardo Lobo, Yongkang Luo, Simin Nie and Hongming Weng for illuminating discussions. Work at IOP CAS was supported by MOST (973 Project Nos. 2015CB921303 and 2015CB921102) and NSFC (Grant Nos. 91121004, 91421304 and 11374345). Work at LANL was performed at the Center for Integrated Nanotechnologies, a US Department of Energy, Office of Basic Energy Sciences user facility, and funded by the LANL LDRD program and by the UC Office of the President under the UC Lab Fees Research Program, Grant ID No. 237789. H.X. is supported by NSFC, Grant No. U1530402. NR 36 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 MAR 30 PY 2017 VL 8 AR 14933 DI 10.1038/ncomms14933 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EQ0ZV UT WOS:000397800000001 PM 28358027 ER PT J AU Stan, T Sprouster, DJ Ofan, A Odette, GR Ecker, LE Charit, I AF Stan, Tiberiu Sprouster, David J. Ofan, Avishai Odette, G. Robert Ecker, Lynne E. Charit, Indrajit TI X-ray absorption spectroscopy characterization of embedded and extracted nano-oxides SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Nanostructured materials; Nuclear reactor materials; Synchrotron radiation; EXAFS ID NANOSTRUCTURED FERRITIC ALLOYS; DISPERSION-STRENGTHENED MATERIALS; ORIENTATION RELATIONSHIPS; PARTICLES; STEELS; OXYGEN; NANOPARTICLES; FISSION; ENERGY AB The chemistries and structures of both embedded and extracted Y-Ti-O nanometer-scale oxides in a nanostructured ferritic alloy (NFA) were probed by x-ray absorption spectroscopy (XAS). Y2Ti2O7 is the primary embedded phase, while the slightly larger extracted oxides are primarily Y2TiO5. Analysis of the embedded nano-oxides is difficult partly due to the multiple Ti environments associated with different oxides and those still residing in matrix lattice sites. Thus, bulk extraction followed by selective filtration was used to isolate the larger Y2TiO5 oxides for XAS, while the smaller predominant embedded phase Y2Ti2O7 oxides passed through the filters and were analyzed using the log-ratio method. (C) 2017 Elsevier B.V. All rights reserved. C1 [Stan, Tiberiu; Odette, G. Robert] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA. [Sprouster, David J.; Ofan, Avishai; Ecker, Lynne E.] Brookhaven Natl Lab, Nucl Sci & Technol Dept, Upton, NY 11973 USA. [Charit, Indrajit] Univ Idaho, Chem & Mat Engn Dept, Moscow, ID 83844 USA. RP Stan, T (reprint author), Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA. EM tstan@engineering.ucsb.edu FU U.S. Department of Energy, Office of Fusion Energy Sciences, [DE-FG03-94ER54275]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886, DE-SC0012704] FX The authors thank Dr. Bruce Ravel for helping with beamline setup and data acquisition. This work was supported by the U.S. Department of Energy, Office of Fusion Energy Sciences, under grant DE-FG03-94ER54275. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract Nos. DE-AC02-98CH10886 and DE-SC0012704. NR 30 TC 0 Z9 0 U1 6 U2 6 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 MAR 30 PY 2017 VL 699 BP 1030 EP 1035 DI 10.1016/j.jallcom.2016.12.350 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EK1ZS UT WOS:000393727500141 ER PT J AU Chong, KE Orton, H Staude, I Decker, M Miroshnichenko, AE Brener, I Kivshar, YS Neshev, DN AF Chong, Katie E. Orton, HenryW. Staude, Isabelle Decker, Manuel Miroshnichenko, Andrey E. Brener, Igal Kivshar, Yuri S. Neshev, Dragomir N. TI Refractive index sensing with Fano resonances in silicon oligomers SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Article DE Fano resonances; nanophotonic structures; oligomer; sensing ID NANOPARTICLES AB We demonstrate experimentally refractive index sensing with localized Fano resonances in silicon oligomers, consisting of six disks surrounding a central one of slightly different diameter. Owing to the low absorption and narrowFano- resonant spectral features appearing as a result of the interference of the modes of the outer and the central disks, we demonstrate refractive index sensitivity of more than 150 nm RIU-1 with a figure of merit of 3.8. This article is part of the themed issue 'New horizons nanophotonics'. C1 [Chong, Katie E.; Orton, HenryW.; Staude, Isabelle; Decker, Manuel; Miroshnichenko, Andrey E.; Kivshar, Yuri S.; Neshev, Dragomir N.] Australian Natl Univ, Nonlinear Phys Ctr, Res Sch Phys & Engn, Canberra, ACT 2601, Australia. [Staude, Isabelle] Friedrich Schiller Univ Jena, Abbe Ctr Photon, Inst Appl Phys, D-07745 Jena, Germany. [Brener, Igal] Ctr Integrated Nanotechnol, Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Neshev, DN (reprint author), Australian Natl Univ, Nonlinear Phys Ctr, 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; Erasmus Mundus NANOPHI project [2013 5659/002-001]; Thuringian State Government within its ProExcellence initiative (ACP2020) FX The authors acknowledge the support by the Australian Research Council and participation in the Erasmus Mundus NANOPHI project, contract no. 2013 5659/002-001. I.S. acknowledges financial support by the Thuringian State Government within its ProExcellence initiative (ACP2020). NR 18 TC 0 Z9 0 U1 0 U2 0 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 MAR 28 PY 2017 VL 375 IS 2090 AR 20160070 DI 10.1098/rsta.2016.0070 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN1VK UT WOS:000395798200007 ER PT J AU Melik-Gaykazyan, EV Shcherbakov, MR Shorokhov, AS Staude, I Brener, I Neshev, DN Kivshar, YS Fedyanin, AA AF Melik-Gaykazyan, Elizaveta V. Shcherbakov, Maxim R. Shorokhov, Alexander S. Staude, Isabelle Brener, Igal Neshev, Dragomir N. Kivshar, Yuri S. Fedyanin, Andrey A. TI Third-harmonic generation from Mie-type resonances of isolated all-dielectric nanoparticles SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Article DE nonlinear optics; third-harmonic generation; silicon nanoparticles; optical magnetism; Mie scattering ID 2ND-HARMONIC GENERATION; MAGNETIC METAMATERIALS; FISHNET METAMATERIALS; NEGATIVE-INDEX; ENHANCEMENT; DRIVEN; LIGHT AB Subwavelength silicon nanoparticles are known to support strongly localized Mie-type modes, including those with resonant electric and magnetic dipolar polarizabilities. Here we compare experimentally the efficiency of the third-harmonic generation from isolated silicon nanodiscs for resonant excitation at the two types of dipolar resonances. Using nonlinear spectroscopy, we observe that the magnetic dipolar mode yields more efficient third-harmonic radiation in contrast to the electric dipolar (ED) mode. This is further supported by full-wave numerical simulations, where the volume-integrated local fields and the directly simulated nonlinear response are shown to be negligible at the ED resonance compared with the magnetic one. This article is part of the themed issue 'New horizons for nanophotonics'. C1 [Melik-Gaykazyan, Elizaveta V.; Shcherbakov, Maxim R.; Shorokhov, Alexander S.; Fedyanin, Andrey A.] Lomonosov Moscow State Univ, Fac Phys, Moscow 119991, Russia. [Staude, Isabelle; Neshev, Dragomir N.; Kivshar, Yuri S.] Australian Natl Univ, Nonlinear Phys Ctr, Res Sch Phys & Engn, Canberra, ACT 2601, Australia. [Staude, Isabelle] Friedrich Schiller Univ Jena, Inst Appl Phys, D-07745 Jena, Germany. [Brener, Igal] Ctr Integrated Nanotechnol, Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Fedyanin, AA (reprint author), Lomonosov Moscow State Univ, Fac Phys, Moscow 119991, Russia. EM fedyanin@nanolab.phys.msu.ru FU Russian Foundation for Basic Research [16-29-11811, 16-02-01092]; Australian Research Council; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors acknowledge financial support from Russian Foundation for Basic Research (grant nos. 16-29-11811 and 16-02-01092) and the Australian Research Council. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the US Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multiprogramme 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 33 TC 0 Z9 0 U1 1 U2 1 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 MAR 28 PY 2017 VL 375 IS 2090 AR 20160281 DI 10.1098/rsta.2016.0281 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN1VK UT WOS:000395798200009 ER PT J AU Slovick, BA Zhou, Y Yu, ZG Kravchenko, II Briggs, DP Moitra, P Krishnamurthy, S Valentine, J AF Slovick, Brian A. Zhou, You Yu, Zhi Gang Kravchenko, Ivan I. Briggs, Dayrl P. Moitra, Parikshit Krishnamurthy, Srini Valentine, Jason TI Metasurface polarization splitter SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Article DE metamaterials; metasurfaces; all-dielectric ID ALL-DIELECTRIC METAMATERIAL; PHASE DISCONTINUITIES; LIGHT-PROPAGATION; QUANTUM CIRCUITS; FANO RESONANCES; BEAM SPLITTER; REFLECTION; MIRRORS AB Polarization beam splitters, devices that separate the two orthogonal polarizations of light into different propagation directions, are among the most ubiquitous optical elements. However, traditionally polarization splitters rely on bulky optical materials, while emerging optoelectronic and photonic circuits require compact, chip-scale polarization splitters. Here, we show that a rectangular lattice of cylindrical silicon Mie resonators functions as a polarization splitter, efficiently reflecting one polarization while transmitting the other. We show that the polarization splitting arises from the anisotropic permittivity and permeability of the metasurface due to the twofold rotational symmetry of the rectangular unit cell. The high polarization efficiency, low loss and low profile make these metasurface polarization splitters ideally suited for monolithic integration with optoelectronic and photonic circuits. This article is part of the themed issue 'New horizons for nanophotonics'. C1 [Slovick, Brian A.; Krishnamurthy, Srini] SRI Int, Appl Opt Lab, Menlo Pk, CA 94025 USA. [Zhou, You] Vanderbilt Univ, Interdisciplinary Mat Sci Program, Nashville, TN 37212 USA. [Valentine, Jason] Vanderbilt Univ, Dept Mech Engn, Nashville, TN 37212 USA. [Yu, Zhi Gang] Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA. [Kravchenko, Ivan I.; Briggs, Dayrl P.] Ctr Nanophase Mat Sci, Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Moitra, Parikshit] Univ Southampton, Optoelect Res Ctr, Southampton SO17 1BJ, Hants, England. RP Slovick, BA (reprint author), SRI Int, Appl Opt Lab, Menlo Pk, CA 94025 USA. EM brian.slovick@sri.com OI Kravchenko, Ivan/0000-0003-4999-5822 FU Office of Naval Research (ONR) [N00014-12-1-0722, N00014-16-1-2283]; National Science Foundation (NSF) [ECCS-1351334] FX This study was financially supported by the Office of Naval Research (ONR) (N00014-12-1-0722, N00014-16-1-2283) and the National Science Foundation (NSF) (ECCS-1351334). NR 34 TC 0 Z9 0 U1 3 U2 3 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 MAR 28 PY 2017 VL 375 IS 2090 AR 20160072 DI 10.1098/rsta.2016.0072 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN1VK UT WOS:000395798200008 ER PT J AU Midya, R Wang, ZR Zhang, JM Savel'ev, SE Li, C Rao, MY Jang, MH Joshi, S Jiang, H Lin, P Norris, K Ge, N Wu, Q Barnell, M Li, ZY Xin, HLL Williams, RS Xia, QF Yang, JJ AF Midya, Rivu Wang, Zhongrui Zhang, Jiaming Savel'ev, Sergey E. Li, Can Rao, Mingyi Jang, Moon Hyung Joshi, Saumil Jiang, Hao Lin, Peng Norris, Kate Ge, Ning Wu, Qing Barnell, Mark Li, Zhiyong Xin, Huolin L. Williams, R. Stanley Xia, Qiangfei Yang, J. Joshua TI Anatomy of Ag/Hafnia-Based Selectors with 1010 Nonlinearity SO ADVANCED MATERIALS LA English DT Article ID PROGRAMMABLE METALLIZATION CELLS; RESISTIVE SWITCHING MEMORIES; DEVICE REQUIREMENTS; CROSSBAR ARRAYS; MECHANISM; OPERATION; MEMRISTOR; SYNAPSES; DYNAMICS; HFOX AB A novel Ag/oxide-based threshold switching device with attractive features including approximate to 10(10) nonlinearity is developed. High-resolution transmission electron microscopic analysis of the nanoscale crosspoint device suggests that elongation of an Ag nanoparticle under voltage bias followed by spontaneous reformation of a more spherical shape after power off is responsible for the observed threshold switching. C1 [Midya, Rivu; Wang, Zhongrui; Rao, Mingyi; Jang, Moon Hyung; Joshi, Saumil; Jiang, Hao; Lin, Peng; Xia, Qiangfei; Yang, J. Joshua] Univ Massachusetts, Dept Elect & Comp Engn, Amherst, MA 01003 USA. [Zhang, Jiaming; Norris, Kate; Ge, Ning; Li, Zhiyong; Williams, R. Stanley] Hewlett Packard Labs, Palo Alto, CA 94304 USA. [Savel'ev, Sergey E.] Univ Loughborough, Dept Phys, Loughborough LE11 3TU, Leics, England. [Wu, Qing; Barnell, Mark] Air Force Res Lab Informat Directorate, Rome, NY 13441 USA. [Xin, Huolin L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Wang, ZR; Xia, QF; Yang, JJ (reprint author), Univ Massachusetts, Dept Elect & Comp Engn, Amherst, MA 01003 USA. EM zhongruiwang@umass.edu; qxia@ecs.umass.edu; jjyang@umass.edu RI Savel'ev, Sergey/A-5876-2011 OI Savel'ev, Sergey/0000-0003-2771-230X FU U.S. Air Force Research Laboratory (AFRL) [FA8750-15-2-0044]; U.S. Air Force Office for Scientific Research (AFOSR) [FA9550-12-1-0038]; National Science Foundation (NSF) [ECCS-1253073]; U. S. DOE Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704] FX R.M. and Z.W. contributed equally to this work. This work was supported in part by the U.S. Air Force Research Laboratory (AFRL) (Grant No. FA8750-15-2-0044), U.S. Air Force Office for Scientific Research (AFOSR) (Grant No. FA9550-12-1-0038), and the National Science Foundation (NSF) (ECCS-1253073). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of AFRL. Part of the device fabrication was conducted in the clean room of the Center for Hierarchical Manufacturing (CHM), an NSF Nanoscale Science and Engineering Center (NSEC) located at the University of Massachusetts Amherst. 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 54 TC 0 Z9 0 U1 15 U2 15 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 MAR 28 PY 2017 VL 29 IS 12 AR 1604457 DI 10.1002/adma.201604457 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 EO9HC UT WOS:000396998800004 ER PT J AU Poh, SM Tan, SJR Zhao, XX Chen, ZX Abdelwahab, I Fu, DY Xu, H Bao, Y Zhou, W Loh, KP AF Poh, Sock Mui Tan, Sherman J. R. Zhao, Xiaoxu Chen, Zhongxin Abdelwahab, Ibrahim Fu, Deyi Xu, Hai Bao, Yang Zhou, Wu Loh, Kian Ping TI Large Area Synthesis of 1D-MoSe2 Using Molecular Beam Epitaxy SO ADVANCED MATERIALS LA English DT Article ID MOS2; NANOSTRUCTURES; NANOWIRES; NANORIBBONS; WIRES; EDGE AB Large area synthesis of 1D-MoSe2 nano-ribbons on both insulating and conducting substrates via molecular beam epitaxy is presented. Dimensional controlled growth of 2D, 1D-MoSe2, and 1D-2D-MoSe2 hybrid heterostructure is achieved by tuning the growth temperature or Mo:Se precursor ratio. C1 [Poh, Sock Mui; Tan, Sherman J. R.; Zhao, Xiaoxu; Chen, Zhongxin; Abdelwahab, Ibrahim; Fu, Deyi; Xu, Hai; Bao, Yang; Loh, Kian Ping] Natl Univ Singapore, Dept Chem, Sci Dr 3, Singapore 117543, Singapore. [Poh, Sock Mui; Tan, Sherman J. R.; Zhao, Xiaoxu; Chen, Zhongxin; Abdelwahab, Ibrahim] NUS Grad Sch Integrat Sci & Engn, Ctr Life Sci 05 01, 28 Med Dr, Singapore 117456, Singapore. [Zhao, Xiaoxu; Zhou, Wu] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Zhou, Wu] Univ Chinese Acad Sci, Sch Phys Sci, CAS Key Lab Vacuum Phys, Beijing 100049, Peoples R China. [Loh, Kian Ping] Natl Res Fdn, SinBeRISE CREATE, CREATE Tower,1 Create Way, Singapore 138602, Singapore. RP Loh, KP (reprint author), Natl Univ Singapore, Dept Chem, Sci Dr 3, Singapore 117543, Singapore.; Loh, KP (reprint author), Natl Res Fdn, SinBeRISE CREATE, CREATE Tower,1 Create Way, Singapore 138602, Singapore. EM chmlohkp@nus.edu.sg FU National Research Foundation under its mid-sized Centre program: Centre for Advanced 2D Materials; U.S. Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division; project at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility FX The authors thank the support of National Research Foundation under its mid-sized Centre program: Centre for Advanced 2D Materials. The electron microscopy work was supported in part by the U.S. Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division (X.Z. and 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. NR 23 TC 0 Z9 0 U1 19 U2 19 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 MAR 28 PY 2017 VL 29 IS 12 AR 1605641 DI 10.1002/adma.201605641 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 EO9HC UT WOS:000396998800020 ER PT J AU Fox, JM Kang, K Sastry, M Sherman, W Sankaran, B Zwart, PH Whitesides, GM AF Fox, Jerome M. Kang, Kyungtae Sastry, Madhavi Sherman, Woody Sankaran, Banumathi Zwart, Peter H. Whitesides, George M. TI Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE enthalpy-entropy compensation; hydrophobic effects; mutational analysis; protein-ligand interactions ID ENTHALPY-ENTROPY COMPENSATION; INHOMOGENEOUS FLUID APPROACH; SOLVATION THERMODYNAMICS; PROTEIN; RECOGNITION; THERMOLYSIN; ASSOCIATION; SPECIFICITY; SOLVENT; ENERGY AB This study uses mutants of human carbonic anhydrase (HCAII) to examine how changes in the organization of water within a binding pocket can alter the thermodynamics of protein-ligand association. Results from calorimetric, crystallographic, and theoretical analyses suggest that most mutations strengthen networks of water-mediated hydrogen bonds and reduce binding affinity by increasing the enthalpic cost and, to a lesser extent, the entropic benefit of rearranging those networks during binding. The organization of water within a binding pocket can thus determine whether the hydrophobic interactions in which it engages are enthalpy-driven or entropy-driven. Our findings highlight a possible asymmetry in protein-ligand association by suggesting that, within the confines of the binding pocket of HCAII, binding events associated with enthalpically favorable rearrangements of water are stronger than those associated with entropically favorable ones. C1 [Fox, Jerome M.; Kang, Kyungtae; Whitesides, George M.] Harvard Univ, Dept Chem & Chem Biol, 12 Oxford St, Cambridge, MA 02138 USA. [Sastry, Madhavi] Schrodinger, Sanali Infopk,8-2-120-113 Banjara Hills, Hyderabad 11937, Andhra Pradesh, India. [Sherman, Woody] Schrodinger Inc, 120 West 45th St, New York, NY 10036 USA. [Sankaran, Banumathi; Zwart, Peter H.] Lawrence Berkeley Natl Lab, Berkeley Ctr Struct Biol, Berkeley, CA 94720 USA. RP Whitesides, GM (reprint author), Harvard Univ, Dept Chem & Chem Biol, 12 Oxford St, Cambridge, MA 02138 USA. EM gwhitesides@gmwgroup.harvard.edu FU National Science Foundation [1152196]; U.S. National Institutes of Health (the National Institute of General Medical Sciences); Howard Hughes Medical Institute; U.S. Department of Energy (Director, Office of Science, Office of Basic Energy Sciences) [DE-AC02-05CH11231] FX This work was supported by the National Science Foundation under Award No. 1152196. The Berkeley Center for Structural Biology is supported in part by the U.S. National Institutes of Health (the National Institute of General Medical Sciences) and the Howard Hughes Medical Institute. The Advanced Light Source is supported by the U.S. Department of Energy (Director, Office of Science, Office of Basic Energy Sciences) under Contract No. DE-AC02-05CH11231. NR 38 TC 0 Z9 0 U1 3 U2 3 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 MAR 27 PY 2017 VL 56 IS 14 BP 3833 EP 3837 DI 10.1002/anie.201609409 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA EP4JG UT WOS:000397346200007 PM 28252841 ER PT J AU Zhao, EW Maligal-Ganesh, R Xiao, C Goh, TW Qi, Z Pei, Y Hagelin-Weaver, HE Huang, W Bowers, CR AF Zhao, Evan W. Maligal-Ganesh, Raghu Xiao, Chaoxian Goh, Tian-Wei Qi, Zhiyuan Pei, Yuchen Hagelin-Weaver, Helena E. Huang, Wenyu Bowers, Clifford R. TI Silica-Encapsulated Pt-Sn Intermetallic Nanoparticles: A Robust Catalytic Platform for Parahydrogen-Induced Polarization of Gases and Liquids SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE hydrogenation; hyperpolarization; intermetallics; parahydrogen; PtSn ID SN/PT(111) SURFACE ALLOYS; HYDROGEN-INDUCED POLARIZATION; NMR SIGNAL ENHANCEMENT; EFFICIENT SYNTHESIS; METAL-CATALYSTS; HYPERPOLARIZATION; METABOLISM; STATE; CHEMISORPTION; STRATEGY AB Recently, a facile method for the synthesis of size-monodisperse Pt, Pt3Sn, and PtSn intermetallic nanoparticles (iNPs) that are confined within a thermally robust mesoporous silica (mSiO(2)) shell was introduced. These nanomaterials offer improved selectivity, activity, and stability for large-scale catalytic applications. Here we present the first study of parahydrogen-induced polarization NMR on these Pt-Sn catalysts. A 3000-fold increase in the pairwise selectivity, relative to the monometallic Pt, was observed using the PtSn@mSiO(2) catalyst. The results are explained by the elimination of the three-fold Pt sites on the Pt(111) surface. Furthermore, Pt-Sn iNPs are shown to be a robust catalytic platform for parahydrogen-induced polarization for in vivo magnetic resonance imaging. C1 [Zhao, Evan W.; Hagelin-Weaver, Helena E.; Bowers, Clifford R.] Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. [Zhao, Evan W.; Hagelin-Weaver, Helena E.; Bowers, Clifford R.] Univ Florida, Dept Chem, Gainesville, FL 32611 USA. [Maligal-Ganesh, Raghu; Xiao, Chaoxian; Goh, Tian-Wei; Qi, Zhiyuan; Pei, Yuchen; Huang, Wenyu] Iowa State Univ, US Dept Energy, Dept Chem, Ames Lab, Iowa City, IA 50011 USA. RP Bowers, CR (reprint author), Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA.; Huang, W (reprint author), Iowa State Univ, US Dept Energy, Dept Chem, Ames Lab, Iowa City, IA 50011 USA. EM whuang@iastate.edu; bowers@chem.ufl.edu FU NSF [CHE-1507230, CHE-1607305]; Iowa State University FX This work was supported by NSF grant CHE-1507230 (C.R.B. and H.H.W.) and CHE-1607305 (W.H.). Technical facilities and services provided by the University of Florida Physics Department are gratefully acknowledged. The work was also supported by start-up funds provided by Iowa State University (W.H.). We thank the G.J. Miller group for allowing us to use their instrument to measure the PXRD patterns. 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 MAR 27 PY 2017 VL 56 IS 14 BP 3925 EP 3929 DI 10.1002/anie.201701314 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA EP4JG UT WOS:000397346200026 PM 28276607 ER PT J AU D'Apuzzo, F Piacenti, AR Giorgianni, F Autore, M Guidi, MC Marcelli, A Schade, U Ito, Y Chen, MW Lupi, S AF D'Apuzzo, Fausto Piacenti, Alba R. Giorgianni, Flavio Autore, Marta Guidi, Mariangela Cestelli Marcelli, Augusto Schade, Ulrich Ito, Yoshikazu Chen, Mingwei Lupi, Stefano TI Terahertz and mid-infrared plasmons in three-dimensional nanoporous graphene SO NATURE COMMUNICATIONS LA English DT Article ID TOPOLOGICAL INSULATOR; SPECTROSCOPY; MAGNETOPLASMONS; METAMATERIALS; EVOLUTION; DYNAMICS; NITROGEN; ARRAYS AB Two-dimensional (2D) graphene emerged as an outstanding material for plasmonic and photonic applications due to its charge-density tunability, high electron mobility, optical transparency and mechanical flexibility. Recently, novel fabrication processes have realised a three-dimensional (3D) nanoporous configuration of high-quality monolayer graphene which provides a third dimension to this material. In this work, we investigate the optical behaviour of nanoporous graphene by means of terahertz and infrared spectroscopy. We reveal the presence of intrinsic 2D Dirac plasmons in 3D nanoporous graphene disclosing strong plasmonic absorptions tunable from terahertz to mid-infrared via controllable doping level and porosity. In the far-field the spectral width of these absorptions is large enough to cover most of the mid-Infrared fingerprint region with a single plasmon excitation. The enhanced surface area of nanoporous structures combined with their broad band plasmon absorption could pave the way for novel and competitive nanoporous-graphene based plasmonic-sensors. C1 [D'Apuzzo, Fausto] Univ Roma La Sapienza, Ist Italiano Tecnol, Piazzale Aldo Moro 2, I-00185 Rome, Italy. [D'Apuzzo, Fausto] Univ Roma La Sapienza, Dipartimento Fis, Piazzale Aldo Moro 2, I-00185 Rome, Italy. [D'Apuzzo, Fausto] Lawrence Berkeley Natl Lab, Adv Light Source Div, Berkeley, CA 94720 USA. [Piacenti, Alba R.; Giorgianni, Flavio; Autore, Marta] Ist Nazl Fis Nucl, Ple A Moro 2, I-00185 Rome, Italy. [Piacenti, Alba R.; Giorgianni, Flavio; Autore, Marta; Lupi, Stefano] Univ Roma La Sapienza, Dept Phys, Ple A Moro 2, I-00185 Rome, Italy. [Guidi, Mariangela Cestelli; Marcelli, Augusto] Ist Nazl Fis Nucl, Lab Nazl Frascati, Via E Fermi 40, I-00044 Frascati, Italy. [Schade, Ulrich] Helmholtz Zentrum Berlin Mat & Energie GmbH, Methoden Mat Twickling, Albert Einstein Str 15, D-12489 Berlin, Germany. [Ito, Yoshikazu; Chen, Mingwei] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan. [Chen, Mingwei] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200030, Peoples R China. [Chen, Mingwei] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan. [Lupi, Stefano] Univ Roma La Sapienza, CNR, IOM, Ple A Moro 2, I-00185 Rome, Italy. RP Lupi, S (reprint author), Univ Roma La Sapienza, Dept Phys, Ple A Moro 2, I-00185 Rome, Italy.; Lupi, S (reprint author), Univ Roma La Sapienza, CNR, IOM, Ple A Moro 2, I-00185 Rome, Italy. EM stefano.lupi@roma1.infn.it FU JST-CREST 'Phase Interface Science for Highly Efficient Energy Utilization'; 'World Premier International (WPI) Research Center Initiative for Atoms, Molecules and Materials'; MEXT, Japan FX This work was partly sponsored by JST-CREST 'Phase Interface Science for Highly Efficient Energy Utilization'; and the fusion research funds of 'World Premier International (WPI) Research Center Initiative for Atoms, Molecules and Materials', MEXT, Japan. We acknowledge BESSY II for providing infrared synchrotron radiation. NR 34 TC 0 Z9 0 U1 15 U2 15 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 MAR 27 PY 2017 VL 8 AR 14885 DI 10.1038/ncomms14885 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP5EQ UT WOS:000397402200002 PM 28345584 ER PT J AU Zhao, BY Yi, GH Du, FL Chuang, YC Vaughan, RC Sankaran, B Kao, CC Li, PW AF Zhao, Baoyu Yi, Guanghui Du, Fenglei Chuang, Yin-Chih Vaughan, Robert C. Sankaran, Banumathi Kao, C. Cheng Li, Pingwei TI Structure and function of the Zika virus full-length NS5 protein SO NATURE COMMUNICATIONS LA English DT Article ID DEPENDENT RNA-POLYMERASE; DE-NOVO INITIATION; CRYSTAL-STRUCTURE; 2'-C-METHYLCYTIDINE; REPLICATION; EFFICACY AB The recent outbreak of Zika virus (ZIKV) has infected over 1 million people in over 30 countries. ZIKV replicates its RNA genome using virally encoded replication proteins. Nonstructural protein 5 (NS5) contains a methyltransferase for RNA capping and a polymerase for viral RNA synthesis. Here we report the crystal structures of full-length NS5 and its polymerase domain at 3.0 angstrom resolution. The NS5 structure has striking similarities to the NS5 protein of the related Japanese encephalitis virus. The methyltransferase contains in-line pockets for substrate binding and the active site. Key residues in the polymerase are located in similar positions to those of the initiation complex for the hepatitis C virus polymerase. The polymerase conformation is affected by the methyltransferase, which enables a more efficiently elongation of RNA synthesis in vitro. Overall, our results will contribute to future studies on ZIKV infection and the development of inhibitors of ZIKV replication. C1 [Zhao, Baoyu; Du, Fenglei; Li, Pingwei] Texas A&M Univ, Dept Biochem & Biophys, College Stn, TX 77843 USA. [Yi, Guanghui; Chuang, Yin-Chih; Vaughan, Robert C.; Kao, C. Cheng] Indiana Univ, Dept Mol & Cellular Biochem, Bloomington, IN 47405 USA. [Sankaran, Banumathi] Lawrence Berkeley Natl Lab, Berkeley Ctr Struct Biol, Mol Biophys & Integrated Bioimaging, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Li, PW (reprint author), Texas A&M Univ, Dept Biochem & Biophys, College Stn, TX 77843 USA.; Kao, CC (reprint author), Indiana Univ, Dept Mol & Cellular Biochem, Bloomington, IN 47405 USA. EM ckao@indiana.edu; pingwei@tamu.edu FU Johnson Center for Innovation and Translational Research; National Institutes of Health, National Institute of General Medical Sciences; Howard Hughes Medical Institute; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX C.C.K. acknowledges seed funding from the Johnson Center for Innovation and Translational Research. We thank Laura Kao for editing the manuscript. The Berkeley Center for Structural Biology is supported in part by the National Institutes of Health, National Institute of General Medical Sciences and the Howard Hughes Medical Institute. 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. NR 33 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 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR 27 PY 2017 VL 8 AR 14762 DI 10.1038/ncomms14762 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP5EL UT WOS:000397401700001 PM 28345656 ER PT J AU Khare, A Cooper, F Saxena, A AF Khare, Avinash Cooper, Fred Saxena, Avadh TI Approximate analytic solutions to coupled nonlinear Dirac equations SO PHYSICS LETTERS A LA English DT Article DE Nonlinear Dirac equation; Scalar and vector interactions; Conservation laws; Solitons ID WAVE-GUIDE ARRAYS; FIELD-THEORIES; SPINOR FIELD; SOLITONS; ANALOG; MODEL AB We consider the coupled nonlinear Dirac equations (NLDEs) in 1 + 1 dimensions with scalar-scalar self-interactions g(1)(2)/2((psi) over bar psi)(2) + g(2)(2)/2((phi) over bar phi)(2) + g(3)(2)((psi) over bar psi)((phi) over bar phi) as well as vector-vector interactions of the form g(1)(2)/2((psi) over bar gamma(mu)psi)((psi) over bar gamma(mu)psi) + g(2)(2)/2((phi) over bar gamma(mu)phi)((phi) over bar gamma(mu)phi) + g(3)(2)((psi) over bar gamma(mu)psi)((phi) over bar gamma(mu)phi). Writing the two components of the assumed rest frame solution of the coupled NLDE equations in the form psi = e(1)(-i omega)(t){R-1 cos theta, R-1 sin theta}, phi = e(2)(-i omega)(t){R-2 cos eta, R-2 sin eta}, and assuming that theta(x), eta(x) have the same functional form they had when g(3) = 0, which is an approximation consistent with the conservation laws, we then find approximate analytic solutions for R-i(x) which are valid for small values of g(3)(2)/g(2)(2) and g(3)(2)/g(1)(2). In the nonrelativistic limit we show that both of these coupled models go over to the same coupled nonlinear Schrodinger equation for which we obtain two exact pulse solutions vanishing at x -> +/-infinity. (C) 2017 Elsevier B.V. All rights reserved. C1 [Khare, Avinash] Savitribai Phule Pune Univ, Dept Phys, Pune 411007, Maharashtra, India. [Cooper, Fred] Santa Fe Inst, Santa Fe, NM 87501 USA. [Cooper, Fred; Saxena, Avadh] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Cooper, Fred; Saxena, Avadh] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. RP Saxena, A (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Saxena, A (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. EM khare@physics.unipune.ac.in; cooper@santafe.edu; avadh@lanl.gov FU auspices of the U.S. Department of Energy FX This work was performed in part under the auspices of the U.S. Department of Energy. F.C. would like to thank the Santa Fe Institute and the Center for Nonlinear Studies, Los Alamos National Laboratory, for its hospitality. A.K. is grateful to Indian National Science Academy (INSA) for awarding him INSA Senior Scientist position at Savitribai Phule Pune University, Pune, India. NR 23 TC 0 Z9 0 U1 0 U2 0 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 MAR 26 PY 2017 VL 381 IS 12 BP 1081 EP 1086 DI 10.1016/j.physleta.2017.01.018 PG 6 WC Physics, Multidisciplinary SC Physics GA EM9CF UT WOS:000395608000004 ER PT J AU Haschke, JM Dinh, LN AF Haschke, John M. Dinh, Long N. TI Chemistry and kinetics of the pyrophoric plutonium hydride-air reaction SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Plutonium kinetics hydride ID MORPHOLOGY AB The chemistry and kinetics of the pyrophoric reaction of the plutonium hydride solid solution (PuHx, 1.9 <= x <= 3) are derived from pressure-time and gas analysis data obtained after exposure of PuH2.7 to air in a closed system. The reaction is described by two sequential steps that result in reaction of all O-2, partial reaction of N-2, and formation of H-2. Hydrogen formed by indiscriminate reaction of N-2 and O-2 at their 3.71:1 M ratio in air during the initial step is accommodated as PuH3 inside a product layer of Pu2O3 and PuN. H-2 is formed by reaction of O-2 and partial reaction of N-2 with PuH3 during the second step. Both steps of reaction are described by general equations for all values of x. The rate of the first step is proportional to the square of the O-2 pressure, but independent of temperature, x, and N-2 pressure. The second step is a factor of ten slower than step one with its rate controlled by diffusion of O-2 through a boundary layer of product H-2 and unreacted N-2. Rates and enthalpies of reaction are presented and anticipated effects of reactant configuration on the heat flux are discussed. (C) 2016 Elsevier B.V. All rights reserved. C1 [Haschke, John M.] Actinide Sci Consulting, College Stn, TX USA. [Dinh, Long N.] Lawrence Livermore Natl Lab, Mail Stop L-091,POB 808, Livermore, CA 94550 USA. RP Dinh, LN (reprint author), Lawrence Livermore Natl Lab, Mail Stop L-091,POB 808, Livermore, CA 94550 USA. EM Dinh1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 12 TC 0 Z9 0 U1 7 U2 7 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 MAR 25 PY 2017 VL 698 BP 44 EP 48 DI 10.1016/j.jallcom.2016.12.162 PG 5 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EJ9ZO UT WOS:000393586300008 ER PT J AU Bruni, F Pedrini, J Bossio, C Santiago-Gonzalez, B Meinardi, F Bae, WK Klimov, VI Lanzani, G Brovelli, S AF Bruni, Francesco Pedrini, Jacopo Bossio, Caterina Santiago-Gonzalez, Beatriz Meinardi, Francesco Bae, Wan Ki Klimov, Victor I. Lanzani, Guglielmo Brovelli, Sergio TI Two-Color Emitting Colloidal Nanocrystals as Single-Particle Ratiometric Probes of Intracellular pH SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article ID IN-BULK NANOCRYSTALS; CDTE QUANTUM DOTS; SEMICONDUCTOR NANOCRYSTALS; COLORIMETRIC ASSAY; DUAL EMISSION; CANCER-CELLS; INTERFACE; DYNAMICS; SENSOR; FIXATION AB Intracellular pH is a key parameter in many biological mechanisms and cell metabolism and is used to detect and monitor cancer formation and brain or heart diseases. pH-sensing is typically performed by fluorescence microscopy using pH-responsive dyes. Accuracy is limited by the need for quantifying the absolute emission intensity in living biological samples. An alternative with a higher sensitivity and precision uses probes with a ratiometric response arising from the different pH-sensitivity of two emission channels of a single emitter. Current ratiometric probes are complex constructs suffering from instability and cross-readout due to their broad emission spectra. Here, we overcome such limitations using a single-particle ratiometric pH probe based on dot-in-bulk CdSe/CdS nanocrystals (NCs). These nanostructures feature two fully-separated narrow emissions with different pH sensitivity arising from radiative recombination of core-and shell-localized excitons. The core emission is nearly independent of the pH, whereas the shell luminescence increases in the 3-11 pH range, resulting in a cross-readout-free ratiometric response as strong as 600%. In vitro microscopy demonstrates that the ratiometric response in biologic media resembles the precalibralation curve obtained through far-field titration experiments. The NCs show good biocompatibility, enabling us to monitor in real-time the pH in living cells. C1 [Bruni, Francesco; Pedrini, Jacopo; Santiago-Gonzalez, Beatriz; Meinardi, Francesco; Brovelli, Sergio] Univ Milano Bicocca, Dipartimento Sci Mat, Via Cozzi 55, IT-20125 Milan, Italy. [Bossio, Caterina; Lanzani, Guglielmo] Ist Italiano Tecnol, Ctr Nano Sci & Technol, Via Pascoli 70-3, I-20133 Milan, Italy. [Bae, Wan Ki] Korea Inst Sci & Technol, Natl Agenda Res Div, Photoelect Hybrids Res Ctr, Seoul 02792, South Korea. [Klimov, Victor I.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. [Lanzani, Guglielmo] Politecn Milan, Dip Fis, Pzza L Da Vinci 32, I-20133 Milan, Italy. RP Brovelli, S (reprint author), Univ Milano Bicocca, Dipartimento Sci Mat, Via Cozzi 55, IT-20125 Milan, Italy.; Lanzani, G (reprint author), Ist Italiano Tecnol, Ctr Nano Sci & Technol, Via Pascoli 70-3, I-20133 Milan, Italy.; Lanzani, G (reprint author), Politecn Milan, Dip Fis, Pzza L Da Vinci 32, I-20133 Milan, Italy. EM guglielmo.lanzani@iit.it; sergio.brovelli@unimib.it FU Fondazione Cariplo [2012-0844]; Chemical Sciences, Biosciences and Geosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy; European Community [324603] FX F.B. and J.P. contributed equally to this work. Financial support from Fondazione Cariplo is acknowledged by S.B. and F.M. through Grant No. 2012-0844. V.I.K. and W.K.B. were supported by the Chemical Sciences, Biosciences and Geosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy. S.B. wishes to thank the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement No. 324603 for financial support (EDONHIST). NR 85 TC 1 Z9 1 U1 7 U2 7 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 MAR 24 PY 2017 VL 27 IS 12 AR 1605533 DI 10.1002/adfm.201605533 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 EP4KM UT WOS:000397349400010 ER PT J AU Blancon, JC Tsai, H Nie, W Stoumpos, CC Pedesseau, L Katan, C Kepenekian, M Soe, CMM Appavoo, K Sfeir, MY Tretiak, S Ajayan, PM Kanatzidis, MG Even, J Crochet, JJ Mohite, AD AF Blancon, J. -C. Tsai, H. Nie, W. Stoumpos, C. C. Pedesseau, L. Katan, C. Kepenekian, M. Soe, C. M. M. Appavoo, K. Sfeir, M. Y. Tretiak, S. Ajayan, P. M. Kanatzidis, M. G. Even, J. Crochet, J. J. Mohite, A. D. TI PEROVSKITE PHYSICS Extremely efficient internal exciton dissociation through edge states in layered 2D perovskites SO SCIENCE LA English DT Article ID LEAD IODIDE PEROVSKITES; QUANTUM CONFINEMENT; HYBRID PEROVSKITES; HALIDE PEROVSKITES; SOLAR-CELLS; SEMICONDUCTORS; ENERGIES; DYNAMICS AB Understanding and controlling charge and energy flow in state-of-the-art semiconductor quantum wells has enabled high-efficiency optoelectronic devices. Two-dimensional (2D) Ruddlesden-Popper perovskites are solution-processed quantum wells wherein the band gap can be tuned by varying the perovskite-layer thickness, which modulates the effective electron-hole confinement. We report that, counterintuitive to classical quantum-confined systems where photogenerated electrons and holes are strongly bound by Coulomb interactions or excitons, the photophysics of thin films made of Ruddlesden-Popper perovskites with a thickness exceeding two perovskite-crystal units (>1.3 nanometers) is dominated by lower-energy states associated with the local intrinsic electronic structure of the edges of the perovskite layers. These states provide a direct pathway for dissociating excitons into longer-lived free carriers that substantially improve the performance of optoelectronic devices. C1 [Blancon, J. -C.; Tsai, H.; Nie, W.; Tretiak, S.; Crochet, J. J.; Mohite, A. D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Tsai, H.; Ajayan, P. M.] Rice Univ, Dept Mat Sci & Nanoengn, Houston, TX 77005 USA. [Stoumpos, C. C.; Soe, C. M. M.; Kanatzidis, M. G.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Pedesseau, L.; Even, J.] CNRS, INSA, FOTON, UMR 6082, F-35708 Rennes, France. [Katan, C.; Kepenekian, M.] Univ Rennes 1, CNRS, ISCR, UMR 6226, F-35042 Rennes, France. [Appavoo, K.; Sfeir, M. Y.] Ctr Funct Nanomat, Brookhaven Natl Lab, Upton, NY 11973 USA. [Kanatzidis, M. G.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. RP Crochet, JJ; Mohite, AD (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM jcrochet@lanl.gov; amohite@lanl.gov NR 33 TC 1 Z9 1 U1 35 U2 35 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 0036-8075 EI 1095-9203 J9 SCIENCE JI Science PD MAR 24 PY 2017 VL 355 IS 6331 BP 1288 EP 1291 DI 10.1126/science.aal4211 PG 4 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP0NB UT WOS:000397082900033 PM 28280250 ER PT J AU Kattel, S Ramirez, PJ Chen, JG Rodriguez, JA Liu, P AF Kattel, Shyam Ramirez, Pedro J. Chen, Jingguang G. Rodriguez, Jose A. Liu, Ping TI CATALYSIS Active sites for CO2 hydrogenation to methanol on Cu/ZnO catalysts SO SCIENCE LA English DT Article ID MODEL CATALYSTS; COPPER; CU; SURFACE; ZNO; CONVERSION; PROMOTION; OXIDE AB The active sites over commercial copper/zinc oxide/aluminum oxide (Cu/ZnO/Al2O3) catalysts for carbon dioxide (CO2) hydrogenation to methanol, the Zn-Cu bimetallic sites or ZnO-Cu interfacial sites, have recently been the subject of intense debate. We report a direct comparison between the activity of ZnCu and ZnO/Cu model catalysts for methanol synthesis. By combining x-ray photoemission spectroscopy, density functional theory, and kinetic Monte Carlo simulations, we can identify and characterize the reactivity of each catalyst. Both experimental and theoretical results agree that ZnCu undergoes surface oxidation under the reaction conditions so that surface Zn transforms into ZnO and allows ZnCu to reach the activity of ZnO/Cu with the same Zn coverage. Our results highlight a synergy of Cu and ZnO at the interface that facilitates methanol synthesis via formate intermediates. C1 [Kattel, Shyam; Chen, Jingguang G.; Rodriguez, Jose A.; Liu, Ping] Div Chem, Brookhaven Natl Lab, Upton, NY 11973 USA. [Ramirez, Pedro J.] Cent Univ Venezuela, Fac Ciencias, Caracas 1020, Venezuela. [Chen, Jingguang G.] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA. [Rodriguez, Jose A.; Liu, Ping] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11790 USA. RP Chen, JG; Rodriguez, JA; Liu, P (reprint author), Div Chem, Brookhaven Natl Lab, Upton, NY 11973 USA.; Chen, JG (reprint author), Columbia Univ, Dept Chem Engn, New York, NY 10027 USA.; Rodriguez, JA; Liu, P (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11790 USA. EM jgchen@columbia.edu; rodrigez@bnl.gov; pingliu3@bnl.gov NR 30 TC 0 Z9 0 U1 63 U2 63 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 0036-8075 EI 1095-9203 J9 SCIENCE JI Science PD MAR 24 PY 2017 VL 355 IS 6331 BP 1296 EP + DI 10.1126/science.aal3573 PG 4 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP0NB UT WOS:000397082900035 PM 28336665 ER PT J AU Plett, JM Yin, HF Mewalal, R Hu, RB Li, T Ranjan, P Jawdy, S De Paoli, HC Butler, G Burch-Smith, TM Guo, HB Chen, CJ Kohler, A Anderson, IC Labbe, JL Martin, F Tuskan, GA Yang, XH AF Plett, Jonathan M. Yin, Hengfu Mewalal, Ritesh Hu, Rongbin Li, Ting Ranjan, Priya Jawdy, Sara De Paoli, Henrique C. Butler, George Burch-Smith, Tessa Maureen Guo, Hao-Bo Chen, Chun Ju Kohler, Annegret Anderson, Ian C. Labbe, Jessy L. Martin, Francis Tuskan, Gerald A. Yang, Xiaohan TI Populus trichocarpa encodes small, effector-like secreted proteins that are highly induced during mutualistic symbiosis SO SCIENTIFIC REPORTS LA English DT Article ID LACCARIA-BICOLOR; PLANT PEPTIDES; RNA-SEQ; SUBCELLULAR-LOCALIZATION; PSEUDOMONAS-SYRINGAE; METABOLITE ANALYSIS; COLONIZATION; DIFFERENTIATION; IDENTIFICATION; ARABIDOPSIS AB During symbiosis, organisms use a range of metabolic and protein-based signals to communicate. Of these protein signals, one class is defined as 'effectors', i.e., small secreted proteins (SSPs) that cause phenotypical and physiological changes in another organism. To date, protein-based effectors have been described in aphids, nematodes, fungi and bacteria. Using RNA sequencing of Populus trichocarpa roots in mutualistic symbiosis with the ectomycorrhizal fungus Laccaria bicolor, we sought to determine if host plants also contain genes encoding effector-like proteins. We identified 417 plant-encoded putative SSPs that were significantly regulated during this interaction, including 161 SSPs specific to P. trichocarpa and 15 SSPs exhibiting expansion in Populus and closely related lineages. We demonstrate that a subset of these SSPs can enter L. bicolor hyphae, localize to the nucleus and affect hyphal growth and morphology. We conclude that plants encode proteins that appear to function as effector proteins that may regulate symbiotic associations. C1 [Plett, Jonathan M.; Kohler, Annegret; Martin, Francis] Univ Lorraine, INRA, Lab Excellence ARBRE, Interact Arbres Microorganismes,UMR 1136,INRA Nan, F-54280 Champenoux, France. [Plett, Jonathan M.; Anderson, Ian C.] Univ Western Sydney, Hawkesbury Inst Environm, Richmond, NSW 2753, Australia. [Yin, Hengfu; Mewalal, Ritesh; Hu, Rongbin; Li, Ting; Ranjan, Priya; Jawdy, Sara; De Paoli, Henrique C.; Chen, Chun Ju; Labbe, Jessy L.; Tuskan, Gerald A.; Yang, Xiaohan] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Butler, George; Burch-Smith, Tessa Maureen; Guo, Hao-Bo] Univ Tennessee, Dept Biochem Cellular & Mol Biol, Knoxville, TN 37996 USA. RP Yang, XH (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM yangx@ornl.gov FU Genomic Science Program, US Department of Energy, Office of Science, Biological and Environmental Research as part of the Plant-Microbe Interfaces Scientific Focus Area; US Department of Energy [DE-AC05-00OR22725]; Laboratory of Excellence ARBRE [ANR-11-LABX-0002-01]; Region Lorraine Research Council; Australian Research Council [DE150100408]; Hawkesbury Institute for the Environment research exchange program FX This research was sponsored by the Genomic Science Program, US Department of Energy, Office of Science, Biological and Environmental Research as part of the Plant-Microbe Interfaces Scientific Focus Area (http://pmi.ornl.gov). Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. FM's research group is also funded by the Laboratory of Excellence ARBRE (ANR-11-LABX-0002-01) and the Region Lorraine Research Council. JMP's research is funded by the Australian Research Council (DE150100408), Western Sydney University and the Hawkesbury Institute for the Environment. ICA acknowledges funding from the Australian Research Council. The authors would like to acknowledge the Western Sydney University Confocal Bio-Imaging Facility for access to its instrumentation and staff. FM would like to thank the Hawkesbury Institute for the Environment research exchange program for funding his research stay at Western Sydney University. Stem cuttings were supplied by F. Le Tacon and P. Vion. NR 63 TC 0 Z9 0 U1 0 U2 0 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 MAR 23 PY 2017 VL 7 AR 382 DI 10.1038/s41598-017-00400-8 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EP0SO UT WOS:000397097200003 PM 28336910 ER PT J AU Chou, A Glass, H Gustafson, HR Hogan, C Kamai, BL Kwon, O Lanza, R McCuller, L Meyer, SS Richardson, J Stoughton, C Tomlin, R Weiss, R AF Chou, Aaron Glass, Henry Gustafson, H. Richard Hogan, Craig Kamai, Brittany L. Kwon, Ohkyung Lanza, Robert McCuller, Lee Meyer, Stephan S. Richardson, Jonathan Stoughton, Chris Tomlin, Ray Weiss, Rainer TI The Holometer: an instrument to probe Planckian quantum geometry SO CLASSICAL AND QUANTUM GRAVITY LA English DT Article DE interferometry; laser interferometers; spectral responses; spectral coherence ID FOURIER-TRANSFORM; INTERFEROMETRY; ABSORPTION AB This paper describes the Fermilab Holometer, an instrument for measuring correlations of position variations over a four-dimensional volume of space-time. The apparatus consists of two co-located, but independent and isolated, 40 m power-recycled Michelson interferometers, whose outputs are cross-correlated to 25 MHz. The data are sensitive to correlations of differential position across the apparatus over a broad band of frequencies up to and exceeding the inverse light crossing time, 7.6 MHz. A noise model constrained by diagnostic and environmental data distinguishes among physical origins of measured correlations, and is used to verify shot-noise-limited performance. These features allow searches for exotic quantum correlations that depart from classical trajectories at spacelike separations, with a strain noise power spectral density sensitivity smaller than the Planck time. The Holometer in current and future configurations is projected to provide precision tests of a wide class of models of quantum geometry at the Planck scale, beyond those already constrained by currently operating gravitational wave observatories. C1 [Chou, Aaron; Glass, Henry; Hogan, Craig; Kamai, Brittany L.; Stoughton, Chris; Tomlin, Ray] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Gustafson, H. Richard; Richardson, Jonathan] Univ Michigan, Ann Arbor, MI 48109 USA. [Hogan, Craig; Kamai, Brittany L.; Meyer, Stephan S.; Richardson, Jonathan] Univ Chicago, Chicago, IL 60637 USA. [Kamai, Brittany L.] Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. [Kwon, Ohkyung] Korea Adv Inst Sci & Technol, Seoul, South Korea. [Lanza, Robert; McCuller, Lee; Weiss, Rainer] MIT, Cambridge, MA 02139 USA. RP Richardson, J (reprint author), Univ Michigan, Ann Arbor, MI 48109 USA.; Richardson, J (reprint author), Univ Chicago, Chicago, IL 60637 USA. EM achou@fnal.gov; glass@fnal.gov; gustafso@umich.edu; cjhogan@fnal.gov; bkamai@ligo.caltech.edu; o.kwon@kaist.ac.kr; bobbylanza@gmail.com; lee.mcculler@gmail.com; meyer@uchicago.edu; jonathan.richardson@uchicago.edu; stoughto@fnal.gov; tomlin@fnal.gov; weiss@ligo.mit.edu FU Department of Energy at Fermilab [DE-AC02-07CH11359]; Early Career Research Program [FNAL FWP 11-03]; John Templeton Foundation; National Science Foundation [PHY-1205254, DGE-0909667, DGE-0638477, DGE-1144082]; NASA [NNX09AR38G]; Fermi Research Alliance; Ford Foundation; Kavli Institute for Cosmological Physics, University of Chicago/Fermilab Strategic Collaborative Initiatives; Universities Research Association Visiting Scholars Program; Basic Science Research Program [NRF-2016R1D1A1B03934333]; National Research Foundation of Korea (NRF) - Ministry of Education FX This work was supported by the Department of Energy at Fermilab under Contract No. DE-AC02-07CH11359 and the Early Career Research Program (FNAL FWP 11-03), and by grants from the John Templeton Foundation, the National Science Foundation (Grants No. PHY-1205254, No. DGE-0909667, No. DGE-0638477, and No. DGE-1144082), NASA (Grant No. NNX09AR38G), the Fermi Research Alliance, the Ford Foundation, the Kavli Institute for Cosmological Physics, University of Chicago/Fermilab Strategic Collaborative Initiatives, and the Universities Research Association Visiting Scholars Program. O.K. was supported by the Basic Science Research Program (Grant No. NRF-2016R1D1A1B03934333) of the National Research Foundation of Korea (NRF) funded by the Ministry of Education. The Holometer team gratefully acknowledges the extensive support and contributions of Bradford Boonstra, Benjamin Brubaker, Marcin Burdzy, Herman Cease, Tim Cunneen, Steve Dixon, Bill Dymond, Valera Frolov, Jose Gallegos, Emily Griffith, Hartmut Grote, Gaston Gutierrez, Evan Hall, Sten Hansen, Young-Kee Kim, Mark Kozlovsky, Dan Lambert, Scott McCormick, Erik Ramberg, Doug Rudd, Geoffrey Schmit, Alex Sippel, Jason Steffen, Sali Sylejmani, David Tanner, Jim Volk, William Wester, and James Williams for the design and construction of the apparatus. NR 26 TC 0 Z9 0 U1 0 U2 0 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 MAR 23 PY 2017 VL 34 IS 6 AR 065005 DI 10.1088/1361-6382/aa5e5c PG 48 WC Astronomy & Astrophysics; Physics, Multidisciplinary; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EN3RN UT WOS:000395925700001 ER PT J AU Baar, MP Brandt, RMC Putavet, DA Klein, JDD Derks, KWJ Bourgeois, BRM Stryeck, S Rijksen, Y van Willigenburg, H Feijtel, DA van der Pluijm, I Essers, J van Cappellen, WA van IJcken, WF Houtsmuller, AB Pothof, J de Bruin, RWF Madl, T Hoeijmakers, JHJ Campisi, J de Keizer, PLJ AF Baar, Marjolein P. Brandt, Renata M. C. Putavet, Diana A. Klein, Julian D. D. Derks, Kasper W. J. Bourgeois, Benjamin R. M. Stryeck, Sarah Rijksen, Yvonne van Willigenburg, Hester Feijtel, Danny A. van der Pluijm, Ingrid Essers, Jeroen van Cappellen, Wiggert A. van IJcken, Wilfred F. Houtsmuller, Adriaan B. Pothof, Joris de Bruin, Ron W. F. Madl, Tobias Hoeijmakers, Jan H. J. Campisi, Judith de Keizer, Peter L. J. TI Targeted Apoptosis of Senescent Cells Restores Tissue Homeostasis in Response to Chemotoxicity and Aging SO CELL LA English DT Article ID REPAIR SYNDROME TRICHOTHIODYSTROPHY; INFLAMMATORY CYTOKINE SECRETION; FORKHEAD BOX O; DNA-DAMAGE; CELLULAR SENESCENCE; PEPTIDE INHIBITOR; HUMAN FIBROBLASTS; MOUSE MODEL; TRANSCRIPTION; CANCER AB The accumulation of irreparable cellular damage restricts healthspan after acute stress or natural aging. Senescent cells are thought to impair tissue function, and their genetic clearance can delay features of aging. Identifying how senescent cells avoid apoptosis allows for the prospective design of anti-senescence compounds to address whether homeostasis can also be restored. Here, we identify FOXO4 as a pivot in senescent cell viability. We designed a FOXO4 peptide that perturbs the FOXO4 interaction with p53. In senescent cells, this selectively causes p53 nuclear exclusion and cell-intrinsic apoptosis. Under conditions where it was well tolerated in vivo, this FOXO4 peptide neutralized doxorubicin-induced chemotoxicity. Moreover, it restored fitness, fur density, and renal function in both fast aging Xpd(TTD/TTD) and naturally aged mice. Thus, therapeutic targeting of senescent cells is feasible under conditions where loss of health has already occurred, and in doing so tissue homeostasis can effectively be restored. C1 [Baar, Marjolein P.; Brandt, Renata M. C.; Putavet, Diana A.; Klein, Julian D. D.; Derks, Kasper W. J.; Rijksen, Yvonne; van Willigenburg, Hester; Feijtel, Danny A.; van der Pluijm, Ingrid; Essers, Jeroen; Pothof, Joris; Hoeijmakers, Jan H. J.; de Keizer, Peter L. J.] Erasmus Univ, Med Ctr Rotterdam, Dept Mol Genet, Wytemaweg 80, NL-3015 CN Rotterdam, Netherlands. [van Cappellen, Wiggert A.; Houtsmuller, Adriaan B.] Erasmus Univ, Med Ctr Rotterdam, Erasmus Opt Imaging Ctr, Wytemaweg 80, NL-3015 CN Rotterdam, Netherlands. [van Cappellen, Wiggert A.; Houtsmuller, Adriaan B.] Erasmus Univ, Med Ctr Rotterdam, Dept Pathol, Wytemaweg 80, NL-3015 CN Rotterdam, Netherlands. [van IJcken, Wilfred F.] Erasmus Univ, Med Ctr Rotterdam, Dept Cell Biol, Wytemaweg 80, NL-3015 CN Rotterdam, Netherlands. [van der Pluijm, Ingrid; Essers, Jeroen] Erasmus Univ, Med Ctr Rotterdam, Dept Vasc Surg, Wytemaweg 80, NL-3015 CN Rotterdam, Netherlands. [Essers, Jeroen] Erasmus Univ, Med Ctr Rotterdam, Dept Radiat Oncol, Wytemaweg 80, NL-3015 CN Rotterdam, Netherlands. [de Bruin, Ron W. F.] Erasmus Univ, Med Ctr Rotterdam, Dept Surg, Wytemaweg 80, NL-3015 CN Rotterdam, Netherlands. [Bourgeois, Benjamin R. M.; Stryeck, Sarah; Madl, Tobias] Med Univ Graz, Inst Mol Biol & Biochem, Ctr Mol Med, A-8010 Graz, Austria. [Campisi, Judith; de Keizer, Peter L. J.] Buck Inst Res Aging, 8001 Redwood Blvd, Novato, CA 94945 USA. [Campisi, Judith] Lawrence Berkeley Natl Labs, Berkeley, CA 94720 USA. RP de Keizer, PLJ (reprint author), Erasmus Univ, Med Ctr Rotterdam, Dept Mol Genet, Wytemaweg 80, NL-3015 CN Rotterdam, Netherlands.; de Keizer, PLJ (reprint author), Buck Inst Res Aging, 8001 Redwood Blvd, Novato, CA 94945 USA. EM p.dekeizer@erasmusmc.nl FU NIH [R37-AG009909]; NIA [PPG AG-17242-02]; Austrian Science Fund [FWF P28854, DK-MCD W1226]; Royal Netherlands Academy of Arts and Sciences; Erasmus University Medical Center: EMC fellowship; Dutch Kidney Foundation [15OP11]; Dutch Cancer Society [Buit-4649, EMCR 20147141] FX This work was supported by grants from the NIH: R37-AG009909 (J.C.), the NIA: PPG AG-17242-02 (J.C. and J.H.J.H.), the Austrian Science Fund: FWF P28854 (T.M.), and DK-MCD W1226 (T.M.), the Royal Netherlands Academy of Arts and Sciences (J.H.J.H.), the Erasmus University Medical Center: EMC fellowship 2013 (P.L.J.d.K.), the Dutch Kidney Foundation: Grant 15OP11 (R.W.F.d.B. and P.L.J.d.K.), and the Dutch Cancer Society: fellowship Buit-4649 (P.L.J.d.K.) and project grant EMCR 20147141 (P.L.J.d.K.). NR 58 TC 1 Z9 1 U1 30 U2 30 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 0092-8674 EI 1097-4172 J9 CELL JI Cell PD MAR 23 PY 2017 VL 169 IS 1 DI 10.1016/j.cell.2017.02.031 PG 32 WC Biochemistry & Molecular Biology; Cell Biology SC Biochemistry & Molecular Biology; Cell Biology GA EP0PU UT WOS:000397090000014 PM 28340339 ER PT J AU Fowler, TW Acevedo, C Mazur, CM Hall-Glenn, F Fields, AJ Bale, HA Ritchie, RO Lotz, JC Vail, TP Alliston, T AF Fowler, Tristan W. Acevedo, Claire Mazur, Courtney M. Hall-Glenn, Faith Fields, Aaron J. Bale, Hrishikesh A. Ritchie, Robert O. Lotz, Jeffrey C. Vail, Thomas P. Alliston, Tamara TI Glucocorticoid suppression of osteocyte perilacunar remodeling is associated with subchondral bone degeneration in osteonecrosis SO SCIENTIFIC REPORTS LA English DT Article ID FEMORAL-HEAD; MATRIX METALLOPROTEINASE-13; BMP ANTAGONIST; TREATED MICE; APOPTOSIS; SCLEROSTIN; MECHANISMS; MINERALIZATION; OSTEOBLASTS; HOMEOSTASIS AB Through a process called perilacunar remodeling, bone-embedded osteocytes dynamically resorb and replace the surrounding perilacunar bone matrix to maintain mineral homeostasis. The vital canalicular networks required for osteocyte nourishment and communication, as well as the exquisitely organized bone extracellular matrix, also depend upon perilacunar remodeling. Nonetheless, many questions remain about the regulation of perilacunar remodeling and its role in skeletal disease. Here, we find that suppression of osteocyte-driven perilacunar remodeling, a fundamental cellular mechanism, plays a critical role in the glucocorticoid-induced osteonecrosis. In glucocorticoid-treated mice, we find that glucocorticoids coordinately suppress expression of several proteases required for perilacunar remodeling while causing degeneration of the osteocyte lacunocanalicular network, collagen disorganization, and matrix hypermineralization; all of which are apparent in human osteonecrotic lesions. Thus, osteocyte-mediated perilacunar remodeling maintains bone homeostasis, is dysregulated in skeletal disease, and may represent an attractive therapeutic target for the treatment of osteonecrosis. C1 [Fowler, Tristan W.; Acevedo, Claire; Mazur, Courtney M.; Hall-Glenn, Faith; Fields, Aaron J.; Lotz, Jeffrey C.; Vail, Thomas P.; Alliston, Tamara] Univ Calif San Francisco, Dept Orthopaed Surg, San Francisco, CA 94143 USA. [Acevedo, Claire; Bale, Hrishikesh A.; Ritchie, Robert O.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA USA. [Mazur, Courtney M.; Lotz, Jeffrey C.; Alliston, Tamara] Univ Calif Berkeley, UC Berkeley UCSF Grad Program Bioengn, Berkeley, CA 94720 USA. [Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Alliston, T (reprint author), Univ Calif San Francisco, Dept Orthopaed Surg, San Francisco, CA 94143 USA.; Alliston, T (reprint author), Univ Calif Berkeley, UC Berkeley UCSF Grad Program Bioengn, Berkeley, CA 94720 USA. EM tamara.alliston@ucsf.edu FU NIH-NIDCR [R01 DE019284]; DOD [PRORP OR130191]; UNCF-Merck Postdoctoral Scholar Fellowship; NIH-NCI [F32 CA203402-01A1]; NIH [T32 GM008155]; NSF Graduate Research Fellowship; Heiman Family Foundation; NIH-NIAMS [P30 AR066262-01]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This research was supported by, NIH-NIDCR R01 DE019284 (TA), DOD PRORP OR130191 (TA), UNCF-Merck Postdoctoral Scholar Fellowship (FHG), NIH-NCI F32 CA203402-01A1 (TWF), NIH T32 GM008155 (CMM), NSF Graduate Research Fellowship (CMM), and the Heiman Family Foundation. This research used core facilities at UCSF that are supported by NIH-NIAMS P30 AR066262-01 (TA, JL). The authors acknowledge the use of the x-ray synchrotron beamlines 8.3.2 at the Advanced Light Source (ALS) at LBNL, and thank Dr. D. L. Parkinson and S. A. Messina for their help with the data analysis. 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 authors gratefully acknowledge E. Liebenberg, L. Prak, J.J. Woo, E. Atamaniuc, and Z. Shurden for technical assistance. Illustration kindly provided by Dr. M. Ouchida. NR 58 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 MAR 22 PY 2017 VL 7 AR 44618 DI 10.1038/srep44618 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO9LH UT WOS:000397009700001 PM 28327602 ER PT J AU Pletincx, S Trotochaud, L Fockaert, LL Mol, JMC Head, AR Karslioglu, O Bluhm, H Terryn, H Hauffman, T AF Pletincx, Sven Trotochaud, Lena Fockaert, Laura-Lynn Mol, Johannes M. C. Head, Ashley R. Karslioglu, Osman Bluhm, Hendrik Terryn, Herman Hauffman, Tom TI In Situ Characterization of the Initial Effect of Water on Molecular Interactions at the Interface of Organic/Inorganic Hybrid Systems SO SCIENTIFIC REPORTS LA English DT Article ID ALUMINUM-OXIDE SURFACES; METAL-POLYMER INTERFACES; REFLECTION-ABSORPTION SPECTROSCOPY; RAY PHOTOELECTRON-SPECTROSCOPY; EPOXY-COATED ALUMINUM; NORMAL-ALKANOIC ACIDS; POLY(ACRYLIC ACID); ATR-FTIR; CARBOXYLIC POLYMERS; BONDING MECHANISMS AB Probing initial interactions at the interface of hybrid systems under humid conditions has the potential to reveal the local chemical environment at solid/solid interfaces under real-world, technologically relevant conditions. Here, we show that ambient pressure X-ray photoelectron spectroscopy (APXPS) with a conventional X-ray source can be used to study the effects of water exposure on the interaction of a nanometer-thin polyacrylic acid (PAA) layer with a native aluminum oxide surface. The formation of a carboxylate ionic bond at the interface is characterized both with APXPS and in situ attenuated total reflectance Fourier transform infrared spectroscopy in the Kretschmann geometry (ATR-FTIR Kretschmann). When water is dosed in the APXPS chamber up to 5 Torr (similar to 28% relative humidity), an increase in the amount of ionic bonds at the interface is observed. To confirm our APXPS interpretation, complementary ATR-FTIR Kretschmann experiments on a similar model system, which is exposed to an aqueous electrolyte, are conducted. These spectra demonstrate that water leads to an increased wet adhesion through increased ionic bond formation. C1 [Pletincx, Sven; Terryn, Herman; Hauffman, Tom] Vrije Univ Brussel, Res Grp Electrochem & Surface Engn SURF, Dept Mat & Chem, Pl Laan 2, B-1050 Brussels, Belgium. [Pletincx, Sven; Trotochaud, Lena; Head, Ashley R.; Karslioglu, Osman; Bluhm, Hendrik] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Fockaert, Laura-Lynn; Mol, Johannes M. C.] Delft Univ Technol, Dept Mat Sci & Engn, Mekelweg 2, NL-2628 CD Delft, Netherlands. RP Hauffman, T (reprint author), Vrije Univ Brussel, Res Grp Electrochem & Surface Engn SURF, Dept Mat & Chem, Pl Laan 2, B-1050 Brussels, Belgium. EM thauffma@vub.ac.be FU Research Foundation - Flanders (FWO) [SB-19-151]; U.S. Department of Defense [HDTRA11510005]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Foundation of Fundamental Research on Matter (FOM); Netherlands Organisation for Scientific Research; [F81.6.13509] FX S.P., H.T. and T.H. acknowledge financial support by Research Foundation - Flanders (FWO) under project number SB-19-151. L.T., A.R.H., O.K. and H.B. acknowledge support by the U.S. Department of Defense (Grant HDTRA11510005). 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. J.M.C.M. and L.F. acknowledge funding under project number F81.6.13509 in the framework of the Partnership Program of the Materials Innovation Institute M2i (www.m2i.nl) and the Foundation of Fundamental Research on Matter (FOM) (www.fom.nl), which is part of the Netherlands Organisation for Scientific Research (www.nwo.nl). Research Foundation - Flanders (FWO) under project number SB-19-151. U.S. Department of Defense (Grant HDTRA11510005). 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. Project number F81.6.13509 in the framework of the Partnership Program of the Materials Innovation Institute M2i (www.m2i.nl) and the Foundation of Fundamental Research on Matter (FOM) (www.fom.nl), which is part of the Netherlands Organisation for Scientific Research (www.nwo.nl). NR 43 TC 0 Z9 0 U1 0 U2 0 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 MAR 22 PY 2017 VL 7 AR 45123 DI 10.1038/srep45123 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO9DX UT WOS:000396990500001 PM 28327587 ER PT J AU Ferrier, MG Stein, BW Batista, ER Berg, JM Birnbaum, ER Engle, JW John, KD Kozimor, SA Pacheco, JSL Redman, LN AF Ferrier, Maryline G. Stein, Benjamin W. Batista, Enrique R. Berg, John M. Birnbaum, Eva R. Engle, Jonathan W. John, Kevin D. Kozimor, Stosh A. Pacheco, Juan S. Lezama Redman, Lindsay N. TI Synthesis and Characterization of the Actinium Aquo Ion SO ACS CENTRAL SCIENCE LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; FINE-STRUCTURE SPECTROSCOPY; AQUEOUS CHLORIDE SOLUTIONS; TARGETED ALPHA THERAPY; RARE-EARTH-ELEMENTS; CRYSTAL-STRUCTURES; N,N,N',N'-TETRAOCTYL DIGLYCOLAMIDE; EXTRACTION CHROMATOGRAPHY; COORDINATION HYDRATION; REDOX SPECIATION AB Metal aquo ions occupy central roles in all equilibria that define metal complexation in natural environments. These complexes are used to establish thermodynamic metrics (i.e., stability constants) for predicting metal binding, which are essential for defining critical parameters associated with aqueous speciation, metal chelation, in vivo transport, and so on. As such, establishing the fundamental chemistry of the actinium(III) aquo ion (Ac-aquo ion, Ac(H2O)(x)(3+)) is critical for current efforts to develop (225)AC [t(1/2) = 10.0(1) d] as a targeted anticancer therapeutic agent. However, given the limited amount of actinium available for study and its high radioactivity, many aspects of actinium chemistry remain poorly defined. We overcame these challenges using the longer-lived Ac-227 [t(1/2) = 21.772(3) y] isotope and report the first characterization of this fundamentally important Ac-aquo coordination complex. Our X-ray absorption fine structure study revealed 10.9 +/- 0.5 water molecules directly coordinated to the Acm cation with an Ac-O-H2O distance of 2.63(1) A. This experimentally determined distance was consistent with molecular dynamics density functional theory results that showed (over the course of 8 ps) that Ac-III was coordinated by 9 water molecules with Ac-O-H2O distances ranging from 2.61 to 2.76 A. The data is presented in the context of other actinide(111) and lanthanide(III) aquo ions characterized by XAFS and highlights the uniqueness of the large Ac-III coordination numbers and long Ac-O-H2O bond distances. C1 [Ferrier, Maryline G.; Stein, Benjamin W.; Batista, Enrique R.; Berg, John M.; Birnbaum, Eva R.; Engle, Jonathan W.; John, Kevin D.; Kozimor, Stosh A.; Redman, Lindsay N.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Engle, Jonathan W.] Univ Wisconsin, Madison, WI 53711 USA. [Pacheco, Juan S. Lezama] Stanford Univ, Stanford, CA 94305 USA. RP Batista, ER; Kozimor, SA (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM erb@lanl.gov; stosh@lanl.gov FU LANL LDRD program (Berg, Birnbaum, Engle, Redman); Heavy Element Chemistry Program by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy (Batista, Kozimor); Glenn T. Seaborg Institute (Ferrier, Stein); U.S. Department of Energy [DE-AC52-06NA25396]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; DOE Office of Biological and Environmental Research; National Institutes of Health, National Institute of General Medical Sciences [P41GM103393] FX We gratefully recognize the United States Department of Energy, Office of Science, Isotope Development and Production for Research and Application subprogram within Office of Nuclear Physics for their support in supplying the 227Ac isotope. The work was funded under the LANL LDRD program (Berg, Birnbaum, Engle, Redman) and work under the Heavy Element Chemistry Program by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy and the U.S. Department of Energy (Batista, Kozimor). Portions of this work were supported by postdoctoral Fellowships from the Glenn T. Seaborg Institute (Ferrier, Stein). 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). Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. 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). We thankfully acknowledge the computational resources for this project from the Environmental Molecular Science Laboratory of PNNL, in the cascade supercomputer. Some of the calculations were carried out with computational support of LANL's institutional computers, wolf cluster. The contents of this publication are solely the responsibility of the authors and do not necessarily represent the official views of NIGMS or NIH. 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 2374-7943 EI 2374-7951 J9 ACS CENTRAL SCI JI ACS Central Sci. PD MAR 22 PY 2017 VL 3 IS 3 BP 176 EP 185 DI 10.1021/acscentsci.6b300356 PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA EP1ZF UT WOS:000397182100009 PM 28386595 ER PT J AU Allouche, F Lapadula, G Siddiqi, G Lukens, WW Maury, O Le Guennic, B Pointillart, F Dreiser, J Mougel, V Cador, O Coperet, C AF Allouche, Florian Lapadula, Giuseppe Siddiqi, Georges Lukens, Wayne W. Maury, Olivier Le Guennic, Boris Pointillart, Fabrice Dreiser, Jan Mougel, Victor Cador, Olivier Coperet, Christophe TI Magnetic Memory from Site Isolated Dy(III) on Silica Materials SO ACS CENTRAL SCIENCE LA English DT Article ID SINGLE-MOLECULE MAGNETS; NANOPARTICLES; SURFACE; GOLD; POLYMERIZATION; PRECURSORS; ANISOTROPY; MONOLAYER; COMPLEXES; CATALYSTS AB Achieving magnetic remanence at single isolated metal sites dispersed at the surface of a solid matrix has been envisioned as a key step toward information storage and processing in the smallest unit of matter. Here, we show that isolated Dy(III) sites distributed at the surface of silica nanoparticles, prepared with a simple and scalable two-step process, show magnetic remanence and display a hysteresis loop open at liquid 4He temperature, in contrast to the molecular precursor which does not display any magnetic memory. This singular behavior is achieved through the controlled grafting of a tailored Dy(III) siloxide complex on partially dehydroxylated silica nanoparticles followed by thermal annealing. This approach allows control of the density and the structure of isolated, "bare" Dy(III) sites bound to the silica surface. During the process, all organic fragments are removed, leaving the surface as the sole ligand, promoting magnetic remanence. C1 [Allouche, Florian; Lapadula, Giuseppe; Siddiqi, Georges; Coperet, Christophe] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, Vladimir Prelog Weg 1-5, CH-8093 Zurich, Switzerland. [Lukens, Wayne W.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Maury, Olivier] Univ Claude Bernard Lyon 1, Univ Lyon, Ecole Normale Super Lyon, Lab Chim,UMR 5182,CNRS, 46 Allee Italie, F-69364 Lyon 07, France. [Le Guennic, Boris; Pointillart, Fabrice; Cador, Olivier] Univ Rennes 1, CNRS, UMR 6226, Inst Sci Chim Rennes, F-35042 Rennes, France. [Dreiser, Jan] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland. [Mougel, Victor] Univ Paris 06, Coll France, Lab Chim Proc Biol, CNRS,UMR 8229, 11 Pl Marcelin Berthelot, F-75231 Paris 05, France. RP Coperet, C (reprint author), Swiss Fed Inst Technol, Dept Chem & Appl Biosci, Vladimir Prelog Weg 1-5, CH-8093 Zurich, Switzerland.; Cador, O (reprint author), Univ Rennes 1, CNRS, UMR 6226, Inst Sci Chim Rennes, F-35042 Rennes, France.; Mougel, V (reprint author), Univ Paris 06, Coll France, Lab Chim Proc Biol, CNRS,UMR 8229, 11 Pl Marcelin Berthelot, F-75231 Paris 05, France. EM victor.mougel@college-de-france.fr; olivier.cador@univ-rennes1.fr; ccoperet@ethz.ch OI Le Guennic, Boris/0000-0003-3013-0546 FU Marie Curie fellowship [317127]; Swiss National Science Foundation [SNF 200021_137691/1]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division (CSGB), Heavy Element Chemistry Program; Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; Agence Nationale de la Recherche [ANR-13-BS07-0022-01] FX F.A. was supported by a Marie Curie fellowship (FP7-PEOPLE-2012-ITN No. 317127). G.S. and G.L. thank the Swiss National Science Foundation (SNF 200021_137691/1) for financial support. Portions of work (W.W.L.) were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division (CSGB), Heavy Element Chemistry Program, and was performed at Lawrence Berkeley National Laboratory under Contract No. DE-AC02-05CH11231. Dy L3-edge XAFS spectra were obtained at the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, which is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-76SF00515. O.C., F.P., and B.L.G. thank CNRS, Rennes Metropole, Universite de Rennes 1, and the Agence Nationale de la Recherche (Grant No. ANR-13-BS07-0022-01). NR 34 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2374-7943 EI 2374-7951 J9 ACS CENTRAL SCI JI ACS Central Sci. PD MAR 22 PY 2017 VL 3 IS 3 BP 244 EP 249 DI 10.1021/acscentsci.7b00035 PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA EP1ZF UT WOS:000397182100016 PM 28386602 ER PT J AU Tresca, BW Brueckner, AC Haley, MM Cheong, PHY Johnson, DW AF Tresca, Blakely W. Brueckner, Alexander C. Haley, Michael M. Cheong, Paul H. -Y. Johnson, Darren W. TI Computational and Experimental Evidence of Emergent Equilibrium Isotope Effects in Anion Receptor Complexes SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID NONCOVALENT INTERACTIONS; MOLECULES; PYRIDINE; NMR; GLUCOSE; PROBE AB The measurement of a deuterium equilibrium isotope effect (EIE) for the aryl CH center dot center dot center dot Cl- interaction of anion receptor 1H/1D is reported. Computations corroborate the results of solution measurements for a small, normal EIE in the full complex (K-a(H)/K-a(D)) = 1.019 +/- 0.010). Interestingly, isotope effects involving fragments of the anion receptor (urea, aryl ring, etc.) are predicted to produce an inverse effect. This points to: an unusual and subtle structural organization effect of the anion receptor complex that changes the nature of the combined interactions to a normal isotope effect. The reversal of EIE values suggests that overall architecture of the anion receptor can dramatically impact the nature of bonding in these complexes. C1 [Tresca, Blakely W.; Haley, Michael M.; Johnson, Darren W.] Univ Oregon, Dept Chem & Biochem, Eugene, OR 97403 USA. [Tresca, Blakely W.; Haley, Michael M.; Johnson, Darren W.] Univ Oregon, Inst Mat Sci, Eugene, OR 97403 USA. [Brueckner, Alexander C.; Cheong, Paul H. -Y.] Oregon State Univ, Dept Chem, 153 Gilbert Hall, Corvallis, OR 97331 USA. [Tresca, Blakely W.] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Haley, MM; Johnson, DW (reprint author), Univ Oregon, Dept Chem & Biochem, Eugene, OR 97403 USA.; Haley, MM; Johnson, DW (reprint author), Univ Oregon, Inst Mat Sci, Eugene, OR 97403 USA.; Cheong, PHY (reprint author), Oregon State Univ, Dept Chem, 153 Gilbert Hall, Corvallis, OR 97331 USA. EM haley@uoregon.edu; paulc@science.oregonstate.edu; dwj@uoregon.edu FU NIH [R01-GM087398]; NSF [CHE-1352663, CHE-1427987]; Barnes Fellowship FX This work was supported by the NIH (R01-GM087398 to D.W.J./M.M.H.) and NSF (CHE-1352663 to P.H.-Y.C.). We thank the NSF for an NMR spectrometer grant (CHE-1427987) and for computing infrastructure in part provided by the NSF Phase-2 CCI, Center for Sustainable Materials Chemistry (CHE-1102637). P.H.-Y.C. is the Bert and Emelyn Christensen professor. A.C.B. acknowledges financial support by the Barnes Fellowship. The authors acknowledge the Biomolecular Mass Spectrometry Core of the Environmental Health Sciences Core Center at Oregon State University (NIH P30ES000210). 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 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD MAR 22 PY 2017 VL 139 IS 11 BP 3962 EP 3965 DI 10.1021/jacs.7b00612 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EP6GY UT WOS:000397477700010 PM 28282134 ER PT J AU Windorff, CJ Chen, GP Cross, JN Evans, WJ Furche, F Gaunt, AJ Janicke, MT Kozimor, SA Scott, BL AF Windorff, Cory J. Chen, Guo P. Cross, Justin N. Evans, William J. Furche, Filipp Gaunt, Andrew J. Janicke, Michael T. Kozimor, Stosh A. Scott, Brian L. TI Identification of the Formal+2 Oxidation State of Plutonium: Synthesis and Characterization of {Pu-II[C5H3(SiMe3)(2)](3)}(-) SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID ACTINIDE COMPLEXES; CHEMISTRY; URANIUM; NP; PU AB Over 70 years of chemical investigations have shown that,plutonium exhibits some of the most complicated chemistry in the periodic table. Six Pu oxidation states have been unambiguously confirmed (0 and +3 to +7), and four different oxidation states can exist simultaneously in solution. We report a new formal oxidation state for plutonium, namely Pu2+ in [K(2.2.2-cryptand)][(PuCp3)-Cp-II ''], Cp '' = C5H3(SiMe3)(2). The synthetic precursor (PuCp3)-Cp-III '' is also reported, comprising the first structural characterization of a Pu-C bond. Absorption spectroscopy and DFT calculations indicate that the Pu2+ ion has predominantly a 5f(6) electron configuration with some 6d mixing. C1 [Windorff, Cory J.; Chen, Guo P.; Evans, William J.; Furche, Filipp] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. [Windorff, Cory J.; Cross, Justin N.; Gaunt, Andrew J.; Janicke, Michael T.; Kozimor, Stosh A.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. [Scott, Brian L.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. RP Evans, WJ; Furche, F (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.; Gaunt, AJ; Kozimor, SA (reprint author), Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. EM wevans@uci.edu; filipp.furche@uci.edu; gaunt@lanl.gov; stosh@lanl.gov FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Heavy Element Chemistry Program [DE-SC0004739, DE-AC52-06NA25396]; Office of Science, Office of Workforce Development for Teachers and Scientists, Graduate Student Research (SCGSR) Program [DE-AC05-06OR23100]; U.S. National Science Foundation [CHE-1464828] FX Experimental studies were supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Heavy Element Chemistry Program (Contract DE-SC0004739 to W.J.E. and Contract DE-AC52-06NA25396 to A.J.G., S.A.K, and J.N.C.), and the Office of Science, Office of Workforce Development for Teachers and Scientists, Graduate Student Research (SCGSR) Program (administered for DOE by the Oak Ridge Institute for Science and Education (ORISE)) (Contract DE-AC05-06OR23100 to C.J.W.). The computational studies were supported by the U.S. National Science Foundation under Contract CHE-1464828 (F.F.). We are grateful to Hyungjoon Choi for computational assistance and Benjamin Stein, Maryline Ferrier, Samantha Cary, and Aaron Tondreau for technical support. NR 25 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 MAR 22 PY 2017 VL 139 IS 11 BP 3970 EP 3973 DI 10.1021/jacs.7b00706 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EP6GY UT WOS:000397477700012 PM 28235179 ER PT J AU Rogers, C Perkins, WS Veber, G Williams, TE Cloke, RR Fischer, FR AF Rogers, Cameron Perkins, Wade S. Veber, Gregory Williams, Teresa E. Cloke, Ryan R. Fischer, Felix R. TI Synergistic Enhancement of Electrocatalytic CO2 Reduction with Gold Nanoparticles Embedded in Functional Graphene Nanoribbon Composite Electrodes SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID MONODISPERSE AU NANOPARTICLES; CARBON-DIOXIDE REDUCTION; SINGLE-CRYSTAL FACES; BOTTOM-UP SYNTHESIS; PEM FUEL-CELL; OXYGEN REDUCTION; ELECTROCHEMICAL REDUCTION; CATALYTIC PERFORMANCE; MICROPOROUS CARBONS; PARTICLE-SIZE AB Regulating the complex environment accounting for the stability, selectivity, and activity of catalytic metal nanoparticle interfaces represents a challenge to heterogeneous catalyst design. Here we demonstrate the intrinsic performance enhancement of a composite material composed of gold nano particles (AuNPs) embedded in a bottom-up synthesized graphene nanoribbon (GNR) matrix for the electrocatalytic reduction of CO2. Electrochemical studies reveal that the structural and electronic properties of the GNR composite matrix increase the AuNP electrochemically active surface area (ECSA), lower the requisite CO2 reduction overpotential by hundreds of millivolts (catalytic onset >-0.2 V versus reversible hydrogen electrode (RHE)), increase the Faraday efficiency (>90%), markedly improve stability (catalytic performance sustained over >24 h) and increase the total catalytic output (>100-fold improvement over traditional amorphous carbon AuNP supports). The inherent structural and electronic tunability of bottom-up synthesized GNR-AuNP composites affords an unrivaled degree of control over the catalytic environment, providing a means for such profound effects as shifting the rate-determining step in the electrocatalytic reduction of CO2 to CO2 and thereby altering the electrocatalytic mechanism at the nanoparticle surface. C1 [Rogers, Cameron; Perkins, Wade S.; Veber, Gregory; Cloke, Ryan R.; Fischer, Felix R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Williams, Teresa E.] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Fischer, Felix R.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Fischer, Felix R.] Univ Calif Berkeley, Kavli Energy Nanosci Inst, Berkeley, CA 94720 USA. [Fischer, Felix R.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Fischer, FR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Fischer, FR (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Fischer, FR (reprint author), Univ Calif Berkeley, Kavli Energy Nanosci Inst, Berkeley, CA 94720 USA.; Fischer, FR (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM ffischer@berkeley.edu FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Science (BES) [DE-SC0010409]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; NIH [SRR023679A]; NIH Shared Instrumentation Grant [S10-RR027172] FX Research supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Science (BES), under Award DE-SC0010409. TEM and STEM imaging performed 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. Berkeley NMR Facility is supported in part by NIH Grant SRR023679A. Berkeley X-ray Facility is supported in part by NIH Shared Instrumentation Grant S10-RR027172. NR 94 TC 0 Z9 0 U1 29 U2 29 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 22 PY 2017 VL 139 IS 11 BP 4052 EP 4061 DI 10.1021/jacs.6b12217 PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA EP6GY UT WOS:000397477700023 PM 28234002 ER PT J AU Bugaris, DE Malliakas, CD Han, F Calta, NP Sturza, M Krogstad, MJ Osborn, R Rosenkranz, S Ruff, JPC Trimarchi, G Bud'ko, SL Balasubramanian, M Chung, DY Kanatzidis, MG AF Bugaris, Daniel E. Malliakas, Christos D. Han, Fei Calta, Nicholas P. Sturza, Mihai Krogstad, Matthew J. Osborn, Raymond Rosenkranz, Stephan Ruff, Jacob P. C. Trimarchi, Giancarlo Bud'ko, Sergey L. Balasubramanian, Mahalingam Chung, Duck Young Kanatzidis, Mercouri G. TI Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy) SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID RARE-EARTH-ELEMENT; GA SQUARE NET; RETE3 RE; TELLURIUM; SYSTEMS; SUPERCONDUCTIVITY; SPECTRA; GD; AG; LA AB A new polymorph of the RE2Ru3Ge5 (RE = Pr, Sm, Dy) compounds has been grown as single crystals via an indium flux. These compounds crystallize in tetragonal space group P4/mnc with the Sc2Fe3Si5-type structure, having lattice parameters a = 11.020(2) angstrom and c = 5.853(1) angstrom for RE = Pr, a = 10.982(2) angstrom and c = 5.777(1) angstrom for RE = Sm, and a = 10.927(2) angstrom and c = 5.697(1) angstrom for RE = Dy. These materials exhibit a structural transition at low temperature, which is attributed to an apparent charge density wave (CDW). Both the high-temperature average crystal structure and the low-temperature incommensufately Modulated crystal structure (for Sm2Ru3Ge5 as a representative) have been solved. The charge density wave order is manifested by periodic distortions of the one-dimensional zigzag Ge chains. From X-ray diffraction, charge transport (electrical resistivity, Hall effect, magnetoresistance), magnetic measurements, and heat capacity, the ordering temperatures (T-CDW) observed, in the Pr and Sm analogues are similar to 200 and similar to 175 K, respectively. The charge transport measurement results indicate an electronic state transition happening simultaneously with the CDW transition. X-ray absorption near-edge spectroscopy (XANES) and electronic band structure results are also reported. C1 [Bugaris, Daniel E.; Malliakas, Christos D.; Han, Fei; Sturza, Mihai; Krogstad, Matthew J.; Osborn, Raymond; Rosenkranz, Stephan; Chung, Duck Young; Kanatzidis, Mercouri G.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Malliakas, Christos D.; Calta, Nicholas P.; Kanatzidis, Mercouri G.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Sturza, Mihai] Inst Solid State Res, Leibniz Inst Solid State & Mat Res Dresden IFW, D-01069 Dresden, Germany. [Krogstad, Matthew J.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Ruff, Jacob P. C.] Cornell Univ, Cornell High Energy Synchrotron Source, Ithaca, NY 14853 USA. [Trimarchi, Giancarlo] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Bud'ko, Sergey L.] Iowa State Univ, Ames Lab, Div Mat Sci & Engn, Ames, IA 50011 USA. [Bud'ko, Sergey L.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Balasubramanian, Mahalingam] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. RP Kanatzidis, MG (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.; Kanatzidis, MG (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM m-kanatzidis@northwestern.edu FU U.S. Department of Energy, Office of Science, Materials Sciences and Engineering; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; U.S. Department of Energy and the Canadian Light Source; Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource [NSF NNCI-1542205]; State of Illinois; International Institute for Nano technology (IIN); National Science Foundation; National Institutes of Health/National Institute of General Medical Sciences under NSF award [DMR-1332208]; U.S. Department of Energy, Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-AC02-07CH11358]; U.S. Department of Energy, Office of Science [DE-AC02-05CH11231] FX Work at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering. Use of the Advanced Photon Source and the Center for Nanoscale Materials, including the Electron Microscopy Center, 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. Sector 20 operations at the Advanced Photon Source were supported by the U.S. Department of Energy and the Canadian Light Source. Single-crystal X-ray diffraction work (modulated structure at 175 K) made use of the Integrated Molecular Structure Education and Research Center (IMSERC) at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205), the State of Illinois, and the International Institute for Nano technology (IIN). Research conducted at the Cornell High Energy Synchrotron Source (CHESS) was supported by the National Science Foundation and the National Institutes of Health/National Institute of General Medical Sciences under NSF award DMR-1332208. Work at Ames Laboratory was supported by the U.S. Department of Energy, Basic Energy Sciences, Division of Materials Sciences and Engineering. under Contract No. DE-AC02-07CH11358. Computational work was done using resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility, supported by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-05CH11231. We would like to thank Saul Lapidus for his assistance during the data collection at Sector 11-BM of the APS, Omar Chmaissem for his aid with the synchrotron single-crystal X-ray diffraction measurements, and Justin Wozniak for his assistance with the processing of the synchrotron single-crystal X-ray diffraction data. NR 47 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 MAR 22 PY 2017 VL 139 IS 11 BP 4130 EP 4143 DI 10.1021/jacs.7b00284 PG 14 WC Chemistry, Multidisciplinary SC Chemistry GA EP6GY UT WOS:000397477700032 PM 28206753 ER PT J AU Douberly, GE Miller, RE Xantheas, SS AF Douberly, Gary E. Miller, Roger E. Xantheas, Sotiris S. TI Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID MOLECULAR VIBRATIONAL ANHARMONICITY; HYDROGEN-BOND COOPERATIVITY; HIGHER-DERIVATIVE METHODS; LIQUID WATER; INFRARED-SPECTROSCOPY; ROTATION INTERACTION; SPECTRAL SIGNATURES; SUPERFLUID-HELIUM; BASIS-SETS; AB-INITIO AB Water clusters are formed in helium droplets via the sequential capture of monomers. One or two neon atoms are added to each droplet prior to the addition of water. The infrared spectrum of the droplet ensemble reveals several signatures of polar, water tetramer clusters having dipole moments between 2D and 3D. Comparison with ab initio computations supports the assignment of the cluster networks to noncyclic "3 + 1" clusters, which are similar to 5.3 kcal/mol less stable than the global minimum nonpolar cyclic tetramer. The (H2O)(3)Ne + H2O ring insertion barrier is sufficiently large, such that evaporative helium cooling is capable of kinetically quenching the nonequilibrium tetramer system prior to its rearrangement to the lower energy cyclic species. TO this end; the reported process results in the formation of exotic water cluster networks that are either higher in energy than the most stable gas-phase analogs or not even stable in the gas phase. C1 [Douberly, Gary E.] Univ Georgia, Dept Chem, Athens, GA 30602 USA. [Miller, Roger E.] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA. [Xantheas, Sotiris S.] Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. RP Douberly, GE (reprint author), Univ Georgia, Dept Chem, Athens, GA 30602 USA.; Xantheas, SS (reprint author), Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. EM douberly@uga.edu; sotiris.xantheas@pnnl.gov FU National Science Foundation [CHE-1054742]; US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX G.E.D. acknowledges support from the National Science Foundation, CHE-1054742. S.S.X. was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. This research also 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. NR 53 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 22 PY 2017 VL 139 IS 11 BP 4152 EP 4156 DI 10.1021/jacs.7b00510 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA EP6GY UT WOS:000397477700034 PM 28256134 ER PT J AU Newman, ZL Hoagland, A Aghi, K Worden, K Levy, SL Son, JH Lee, LP Isacoff, EY AF Newman, Zachary L. Hoagland, Adam Aghi, Krishan Worden, Kurtresha Levy, Sabrina L. Son, Jun Ho Lee, Luke P. Isacoff, Ehud Y. TI Input-Specific Plasticity and Homeostasis at the Drosophila Larval Neuromuscular Junction SO NEURON LA English DT Article ID DEPENDENT PROTEIN-KINASE; NEUROTRANSMITTER RELEASE; SYNAPTIC-TRANSMISSION; TARGETED EXPRESSION; TRANSMITTER RELEASE; NEURONAL-ACTIVITY; MOTOR AXONS; WILD-TYPE; SYNAPSES; PROBABILITY AB Synaptic connections undergo activity-dependent plasticity during development and learning, as well as homeostatic re-adjustment to ensure stability. Little is known about the relationship between these processes, particularly in vivo. We addressed this with novel quantal resolution imaging of transmission during locomotive behavior at glutamatergic synapses of the Drosophila larval neuromuscular junction. We find that two motor input types, Ib and Is, provide distinct forms of excitatory drive during crawling and differ in key transmission properties. Although both inputs vary in transmission probability, active Is synapses are more reliable. High-frequency firing "wakes up'' silent Ib synapses and depresses Is synapses. Strikingly, homeostatic compensation in presynaptic strength only occurs at Ib synapses. This specialization is associated with distinct regulation of postsynaptic CaMKII. Thus, basal synaptic strength, short-term plasticity, and homeostasis are determined input-specifically, generating a functional diversity that sculpts excitatory transmission and behavioral function. C1 [Newman, Zachary L.; Hoagland, Adam; Worden, Kurtresha; Levy, Sabrina L.; Isacoff, Ehud Y.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Aghi, Krishan; Isacoff, Ehud Y.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Son, Jun Ho; Lee, Luke P.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Son, Jun Ho; Lee, Luke P.] Univ Calif Berkeley, Berkeley Sensor & Actuator Ctr, Berkeley, CA 94720 USA. [Lee, Luke P.] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Lee, Luke P.] Natl Univ Singapore, Biomed Inst Global Hlth Res & Technol, Singapore 119077, Singapore. [Isacoff, Ehud Y.] Lawrence Berkeley Natl Lab, Biosci Div, Berkeley, CA 94720 USA. RP Isacoff, EY (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.; Isacoff, EY (reprint author), Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA.; Isacoff, EY (reprint author), Lawrence Berkeley Natl Lab, Biosci Div, Berkeley, CA 94720 USA. EM ehud@berkeley.edu FU National Science Foundation [DGE 1106400]; NIH [PN2EY018241, U01MH109069, S10RR028971-01A1]; NSF [DBI-1041078]; Helen Wills Neuroscience Institute FX We thank members of the Isacoff lab for helpful discussions and support, particularly Einat Peled for helping develop the quantal image analysis tools, Zhu Fu for generating the SynapGCaMP6f construct, Joshua Levitz and Amy Winans for comments on the manuscript, and Atiriya Hari and Julia Rabkin for fly maintenance. Support was from the National Science Foundation Graduate Research Fellowship (DGE 1106400 to Z.L.N.) and the NIH (PN2EY018241 and U01MH109069). Work performed in part at the University of California, Berkeley, Cancer Research Lab, Molecular Imaging Center, was supported by the NIH (S10RR028971-01A1), the NSF (DBI-1041078), and the Helen Wills Neuroscience Institute, with technical assistance from Holly Aaron and Jen-Yi Lee. NR 68 TC 1 Z9 1 U1 2 U2 2 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 0896-6273 EI 1097-4199 J9 NEURON JI Neuron PD MAR 22 PY 2017 VL 93 IS 6 BP 1388 EP + DI 10.1016/j.neuron.2017.02.028 PG 27 WC Neurosciences SC Neurosciences & Neurology GA EO9DT UT WOS:000396990100015 PM 28285823 ER PT J AU Fungura, F Lindemann, WR Shinar, J Shinar, R AF Fungura, Fadzai Lindemann, William R. Shinar, Joseph Shinar, Ruth TI Carbon Dangling Bonds in Photodegraded Polymer: Fullerene Solar Cells SO ADVANCED ENERGY MATERIALS LA English DT Article ID ELECTRON-SPIN-RESONANCE; OPEN-CIRCUIT VOLTAGE; BULK-HETEROJUNCTIONS; PHOTOVOLTAIC CELLS; EFFICIENCY; PERFORMANCE; PATHWAYS; EPR AB Intrinsic photodegradation of organic solar cells, theoretically attributed to C. H bond rearrangement/breaking, remains a key commercialization barrier. This work presents, via dark electron paramagnetic resonance (EPR), the first experimental evidence for metastable C dangling bonds (DBs) formed by blue/UV irradiation of polymer: fullerene blend films in nitrogen. The DB density increases with irradiation and decreases similar to 4-fold after 2 weeks in the dark. The dark EPR also shows increased densities of other spin-active sites in photodegraded polymer, fullerene, and polymer: fullerene blend films, consistent with broad electronic measurements of fundamental properties, including defect/gap state densities. The EPR and electronic measurements enable identification of defect states, whether in the polymer, fullerene, or at the donor/acceptor (D/A) interface. Importantly, the EPR results indicate that the DBs are at the D/A interface, as they were present only in the blend films. The role of polarons in interface DB formation is also discussed. C1 [Fungura, Fadzai] Iowa State Univ, Ames Lab, USDOE, Microelect Res Ctr, Ames, IA 50011 USA. [Fungura, Fadzai; Shinar, Joseph] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Lindemann, William R.; Shinar, Joseph] Iowa State Univ, USDOE, Ames Lab, Ames, IA 50011 USA. [Lindemann, William R.] Iowa State Univ, Mat Sci & Engn Dept, Ames, IA 50011 USA. [Shinar, Ruth] Iowa State Univ, Microelect Res Ctr, Ames, IA 50011 USA. [Shinar, Ruth] Iowa State Univ, Elect & Comp Engn Dept, Ames, IA 50011 USA. RP Shinar, J (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.; Shinar, J (reprint author), Iowa State Univ, USDOE, Ames Lab, Ames, IA 50011 USA.; Shinar, R (reprint author), Iowa State Univ, Microelect Res Ctr, Ames, IA 50011 USA.; Shinar, R (reprint author), Iowa State Univ, Elect & Comp Engn Dept, Ames, IA 50011 USA. EM jshinar@iastate.edu; rshinar@iastate.edu FU US Department of Energy (USDOE) [DE-AC 02-07CH11358]; Basic Energy Sciences, Division of Materials Science and Engineering, USDOE FX The authors thank Dr. Mehran S. Esfahani for helpful discussions. Ames Laboratory is operated by Iowa State University for the US Department of Energy (USDOE) under Contract No. DE-AC 02-07CH11358. The research was partially supported by Basic Energy Sciences, Division of Materials Science and Engineering, USDOE. NR 54 TC 0 Z9 0 U1 5 U2 5 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 MAR 22 PY 2017 VL 7 IS 6 AR 1601420 DI 10.1002/aenm.201601420 PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EO9KH UT WOS:000397007100004 ER PT J AU Zheng, JM Myeong, SJ Cho, WR Yan, PF Xiao, J Wang, CM Cho, J Zhang, JG AF Zheng, Jianming Myeong, Seungjun Cho, Woongrae Yan, Pengfei Xiao, Jie Wang, Chongmin Cho, Jaephil Zhang, Ji-Guang TI Li- and Mn-Rich Cathode Materials: Challenges to Commercialization SO ADVANCED ENERGY MATERIALS LA English DT Review ID LITHIUM-ION BATTERIES; IRREVERSIBLE CAPACITY LOSS; IMPROVED ELECTROCHEMICAL PERFORMANCE; MANGANESE OXIDE ELECTRODES; SULFONE-BASED ELECTROLYTES; HIGH-RATE CAPABILITY; EQUAL-TO 0.7; HIGH-VOLTAGE; HIGH-ENERGY; SECONDARY BATTERIES AB The lithium- and manganese-rich (LMR) layered structure cathodes exhibit one of the highest specific energies (approximate to 900 W h kg(-1)) among all the cathode materials. However, the practical applications of LMR cathodes are still hindered by several significant challenges, including voltage fade, large initial capacity loss, poor rate capability and limited cycle life. Herein, we review the recent progress and in depth understandings on the application of LMR cathode materials from a practical point of view. Several key parameters of LMR cathodes that affect the LMR/graphite full-cell operation are systematically analyzed. These factors include the first-cycle capacity loss, voltage fade, powder tap density, and electrode density. New approaches to minimize the detrimental effects of these factors are highlighted in this work. We also provide perspectives for the future research on LMR cathode materials, focusing on addressing the fundamental problems of LMR cathodes while keeping practical considerations in mind. C1 [Zheng, Jianming; Xiao, Jie; Zhang, Ji-Guang] Pacific Northwest Natl Lab, Energy & Environm Directorate, 902 Battelle Blvd, Richland, WA 99354 USA. [Myeong, Seungjun; Cho, Woongrae; Cho, Jaephil] UNIST, Green Energy Mat Dev Ctr, Sch Energy & Chem Engn, Ulsan 689798, South Korea. [Yan, Pengfei; Wang, Chongmin] Pacific Northwest Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd, Richland, WA 99354 USA. RP Zhang, JG (reprint author), Pacific Northwest Natl Lab, Energy & Environm Directorate, 902 Battelle Blvd, Richland, WA 99354 USA.; Cho, J (reprint author), UNIST, Green Energy Mat Dev Ctr, Sch Energy & Chem Engn, Ulsan 689798, South Korea. EM jpcho@unist.ac.kr; jiguang.zhang@pnnl.gov RI yan, pengfei/E-4784-2016 OI yan, pengfei/0000-0001-6387-7502 FU Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. and Department of Energy under the Advanced Battery Materials Research program [DE-AC02-05CH11231, 18769]; IT R&D program of MOTIE/KEIT [10046306] FX J.M.Z., S.M., and W.C. contributed equally to this work. This work is supported by Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. and Department of Energy under Contract No. DE-AC02-05CH11231, Subcontract No. 18769, under the Advanced Battery Materials Research program. Also, a financial support from the IT R&D program of MOTIE/KEIT (Development of Li-rich Cathode and Carbon-free Anode Materials for High Capacity/High Rate Lithium Secondary Batteries, 10046306 is greatly acknowledged. NR 187 TC 0 Z9 0 U1 43 U2 43 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 MAR 22 PY 2017 VL 7 IS 6 AR 1601284 DI 10.1002/aenm.201601284 PG 25 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EO9KH UT WOS:000397007100018 ER PT J AU Shinde, S Cumming, JR Collart, FR Noirot, PH Larsen, PE AF Shinde, Shalaka Cumming, Jonathan R. Collart, Frank R. Noirot, Philippe H. Larsen, Peter E. TI Pseudomonas fluorescens Transportome Is Linked to Strain-Specific Plant Growth Promotion in Aspen Seedlings under Nutrient Stress SO FRONTIERS IN PLANT SCIENCE LA English DT Article DE aspen; computational modeling; nitrogen; phosphorus; plant growth promotion; Pseudomonas; transportomics ID ARABIDOPSIS-THALIANA; PHENOLIC-COMPOUNDS; POPULUS-DELTOIDES; BIOFILM FORMATION; GENOME SEQUENCE; RHIZOSPHERE; ROOT; PHOSPHORUS; BACTERIA; RHIZOBACTERIA AB Diverse communities of bacteria colonize plant roots and the rhizosphere. Many of these rhizobacteria are symbionts and provide plant growth promotion (PGP) services, protecting the plant from biotic and abiotic stresses and increasing plant productivity by providing access to nutrients that would otherwise be unavailable to roots. In return, these symbiotic bacteria receive photosynthetically-derived carbon (C), in the form of sugars and organic acids, from plant root exudates. PGP activities have been characterized for a variety of forest tree species and are important in C cycling and sequestration in terrestrial ecosystems. The molecular mechanisms of these PGP activities, however, are less well-known. In a previous analysis of Pseudomonas genomes, we found that the bacterial transportome, the aggregate activity of a bacteria's transmembrane transporters, was most predictive for the ecological niche of Pseudomonads in the rhizosphere. Here, we used Populus tremuloides Michx. (trembling aspen) seedlings inoculated with one of three Pseudomonas fluorescens strains (Pf0-1, SBW25, and WH6) and one Pseudomonas protegens (Pf-5) as a laboratory model to further investigate the relationships between the predicted transportomic capacity of a bacterial strain and its observed PGP effects in laboratory cultures. Conditions of low nitrogen (N) or low phosphorus (P) availability and the corresponding replete media conditions were investigated. We measured phenotypic and biochemical parameters of P tremuloides seedlings and correlated P fluorescens strain-specific transportomic capacities with P tremuloides seedling phenotype to predict the strain and nutrient environment-specific transporter functions that lead to experimentally observed, strain, and media-specific PGP activities and the capacity to protect plants against nutrient stress. These predicted transportomic functions fall in three groups: (i) transport of compounds that modulate aspen seedling root architecture, (ii) transport of compounds that help to mobilize nutrients for aspen roots, and (iii) transporters that enable bacterial acquisition of C sources from seedling root exudates. These predictions point to specific molecular mechanisms of PGP activities that can be directly tested through future, hypothesis-driven biological experiments. C1 [Shinde, Shalaka; Collart, Frank R.; Noirot, Philippe H.; Larsen, Peter E.] Biosci Div, Argonne Natl Lab, Lemont, IL USA. [Cumming, Jonathan R.] Univ Virginia, Dept Biol, Morgantown, WV USA. [Larsen, Peter E.] Univ Illinois, Dept Bioengn, Chicago, IL USA. RP Larsen, PE (reprint author), Univ Illinois, Dept Bioengn, Chicago, IL USA. EM plarsen@anl.gov FU Argonne, a U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX This contribution originates in part from the "Environment Sensing and Response" Scientific Focus Area (SFA) program at Argonne National Laboratory. 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 non-exclusive, 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 64 TC 0 Z9 0 U1 0 U2 0 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 MAR 21 PY 2017 VL 8 AR 348 DI 10.3389/fpls.2017.00348 PG 13 WC Plant Sciences SC Plant Sciences GA EO5XK UT WOS:000396766100001 PM 28377780 ER PT J AU Gammer, C Escher, B Ebner, C Minor, AM Karnthaler, HP Eckert, J Pauly, S Rentenberger, C AF Gammer, C. Escher, B. Ebner, C. Minor, A. M. Karnthaler, H. P. Eckert, J. Pauly, S. Rentenberger, C. TI Influence of the Ag concentration on the medium-range order in a CuZrAlAg bulk metallic glass SO SCIENTIFIC REPORTS LA English DT Article ID CU-ZR-AL; FLUCTUATION ELECTRON-MICROSCOPY; FORMING-ABILITY; MECHANICAL-PROPERTIES; TRANSFORMATION; ADDITIONS; ALLOYS; COMPOSITE; DUCTILITY AB Fluctuation electron microscopy of bulk metallic glasses of CuZrAl(Ag) demonstrates that medium-range order is sensitive to minor compositional changes. By analyzing nanodiffraction patterns medium-range order is detected with crystal-like motifs based on the B2 CuZr structure and its distorted structures resembling the martensitic ones. This result demonstrates some structural homology between the metallic glass and its high temperature crystalline phase. The amount of medium-range order seems slightly affected with increasing Ag concentration (0, 2, 5 at.%) but the structural motifs of the medium-range ordered clusters become more diverse at the highest Ag concentration. The decrease of dominant clusters is consistent with the destabilization of the B2 structure measured by calorimetry and accounts for the increased glass-forming ability. C1 [Gammer, C.; Eckert, J.] Austrian Acad Sci, Erich Schmid Inst Mat Sci, Jahnstr 12, A-8700 Leoben, Austria. [Escher, B.; Pauly, S.] IFW Dresden, Inst Complex Mat, Helmholtzstr 20, D-01069 Dresden, Germany. [Ebner, C.; Karnthaler, H. P.; Rentenberger, C.] Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna, Austria. [Minor, A. M.] Lawrence Berkeley Natl Lab, Natl Ctr Elect Microscopy, Mol Foundry, Berkeley, CA USA. [Minor, A. M.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA USA. [Eckert, J.] Univ Leoben, Dept Mat Phys, Jahnstr 12, A-8700 Leoben, Austria. RP Gammer, C (reprint author), Austrian Acad Sci, Erich Schmid Inst Mat Sci, Jahnstr 12, A-8700 Leoben, Austria. EM christoph.gammer@oeaw.ac.at FU Austrian Science Fund (FWF) [I1309, J3397]; German Science Foundation (DFG) [PA 2275/2-1]; Leibniz Program [EC 111/26-1]; European Research Council under the ERC Advanced Grant INTELHYB [ERC-2013-ADG-340025]; Molecular Foundry; Lawrence Berkeley National Laboratory; U.S. Dept. of Energy [DE-AC02-05CH11231]; K.B. Bustillo FX The work was supported by the Austrian Science Fund (FWF):[I1309, J3397], the German Science Foundation (DFG) (grant: PA 2275/2-1), the Leibniz Program (grant EC 111/26-1) and the European Research Council under the ERC Advanced Grant INTELHYB (grant ERC-2013-ADG-340025). The authors acknowledge support by the Molecular Foundry, Lawrence Berkeley National Laboratory, supported by the U.S. Dept. of Energy under Contract # DE-AC02-05CH11231. Stimulating discussions with L.B. Bruno as well as experimental support by K.B. Bustillo is highly appreciated. NR 36 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 MAR 21 PY 2017 VL 7 AR 44903 DI 10.1038/srep44903 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO7FM UT WOS:000396856600001 PM 28322304 ER PT J AU Kim, HS Yeom, YS Nguyen, TT Choi, C Han, MC Lee, JK Kim, CH Zankl, M Petoussi-Henss, N Bolch, WE Lee, C Qiu, R Eckerman, K Chung, BS AF Kim, Han Sung Yeom, Yeon Soo Thang Tat Nguyen Choi, Chansoo Han, Min Cheol Lee, Jai Ki Kim, Chan Hyeong Zankl, Maria Petoussi-Henss, Nina Bolch, Wesley E. Lee, Choonsik Qiu, Rui Eckerman, Keith Chung, Beom Sun TI Inclusion of thin target and source regions in alimentary and respiratory tract systems of mesh-type ICRP adult reference phantoms SO PHYSICS IN MEDICINE AND BIOLOGY LA English DT Article DE specific absorbed fraction; alimentary tract system; respiratory tract system; ICRP reference phantom; mesh phantom; Monte Carlo ID SIMULATION; CONVERSION AB It is not feasible to define very small or complex organs and tissues in the current voxel-type adult reference computational phantoms of the International Commission on Radiological Protection (ICRP), which limit dose coefficients for weakly penetrating radiations. To address the problem, the ICRP is converting the voxel-type reference phantoms into mesh-type phantoms. In the present study, as a part of the conversion project, the micrometer-thick target and source regions in the alimentary and respiratory tract systems as described in ICRP Publications 100 and 66 were included in the mesh-type ICRP reference adult male and female phantoms. In addition, realistic lung airway models were simulated to represent the bronchial (BB) and bronchiolar (bb) regions. The electron specific absorbed fraction (SAF) values for the alimentary and respiratory tract systems were then calculated and compared with the values calculated with the stylized models of ICRP Publications 100 and 66. The comparisons show generally good agreement for the oral cavity, oesophagus, and BB, whereas for the stomach, small intestine, large intestine, extrathoracic region, and bb, there are some differences (e.g. up to similar to 9 times in the large intestine). The difference is mainly due to anatomical difference in these organs between the realistic mesh-type phantoms and the simplified stylized models. The new alimentary and respiratory tract models in the meshtype ICRP reference phantoms preserve the topology and dimensions of the voxel-type ICRP phantoms and provide more reliable SAF values than the simplified models adopted in previous ICRP Publications. C1 [Kim, Han Sung; Yeom, Yeon Soo; Thang Tat Nguyen; Choi, Chansoo; Han, Min Cheol; Lee, Jai Ki; Kim, Chan Hyeong] Hanyang Univ, Dept Nucl Engn, Seoul, South Korea. [Zankl, Maria; Petoussi-Henss, Nina] Deutsch Forschungszentrum Gesundheit & Umwelt Gmb, Helmholtz Zentrum Munchen, Res Unit Med Radiat Phys & Diagnost, Neuherberg, Germany. [Bolch, Wesley E.] Univ Florida, J Crayton Pruitt Family Dept Biomed Engn, Gainesville, FL USA. [Lee, Choonsik] NCI, Div Canc Epidemiol & Genet, NIH, Bethesda, MD 20892 USA. [Qiu, Rui] Tsinghua Univ, Dept Engn Phys, Beijing, Peoples R China. [Eckerman, Keith] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Chung, Beom Sun] Ajou Univ, Sch Med, Dept Anat, Suwon, South Korea. RP Kim, CH (reprint author), Hanyang Univ, Dept Nucl Engn, Seoul, South Korea. EM chkim@hanyang.ac.kr FU Nuclear Safety and Security Commission (NSSC) through the Korea Foundation of Nuclear Safety (KOFONS); Ministry of Science, ICT and Future Planning through the National Research Foundation of Korea [1403012, 2016R1D1A1A09916337]; ETRI R&D Program - Government of Korea [15ZC1810] FX This project was supported by the Nuclear Safety and Security Commission (NSSC) through the Korea Foundation of Nuclear Safety (KOFONS) and also by the Ministry of Science, ICT and Future Planning through the National Research Foundation of Korea (Project No.: 1403012, 2016R1D1A1A09916337). This work was also supported by ETRI R&D Program (Development of particle beam range verification technology based on prompt gamma-ray measurements, 15ZC1810) funded by the Government of Korea. NR 26 TC 0 Z9 0 U1 0 U2 0 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 MAR 21 PY 2017 VL 62 IS 6 BP 2132 EP 2152 DI 10.1088/1361-6560/aa5b72 PG 21 WC Engineering, Biomedical; Radiology, Nuclear Medicine & Medical Imaging SC Engineering; Radiology, Nuclear Medicine & Medical Imaging GA EN3VD UT WOS:000395935100006 ER PT J AU Gul, R Roy, UN James, RB AF Gul, R. Roy, U. N. James, R. B. TI An analysis of point defects induced by In, Al, Ni, and Sn dopants in Bridgman-grown CdZnTe detectors and their influence on trapping of charge carriers SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID CADMIUM ZINC TELLURIDE; CDTE; LEVEL AB In this research, we studied point defects induced in Bridgman-grown CdZnTe detectors doped with Indium (In), Aluminium (Al), Nickel (Ni), and Tin (Sn). Point defects associated with different dopants were observed, and these defects were analyzed in detail for their contributions to electron/hole (e/h) trapping. We also explored the correlations between the nature and abundance of the point defects with their influence on the resistivity, electron mobility-lifetime (mu tau(e)) product, and electron trapping time. We used current-deep level transient spectroscopy to determine the energy, capture cross-section, and concentration of each trap. Furthermore, we used the data to determine the trapping and de-trapping times for the charge carriers. In In-doped CdZnTe detectors, uncompensated Cd vacancies (V-Cd(-)) were identified as a dominant trap. The V-Cd(-) were almost compensated in detectors doped with Al, Ni, and Sn, in addition to co-doping with In. Dominant traps related to the dopant were found at E-v+0.36 eV and E-v+1.1 eV, E-c+76 meV and E-v +0.61 eV, E-v+36 meV and E-v+0.86 eV, E-v+0.52 eV and E-c+0.83 eV in CZT:In, CZT: In+Al, CZT: In+Ni, and CZT:In+Sn, respectively. Results indicate that the addition of other dopants with In affects the type, nature, concentration (N-t), and capture cross-section (sigma) and hence trapping (t(t)) and de-trapping (t(dt)) times. The dopant-induced traps, their corresponding concentrations, and charge capture cross-section play an important role in the performance of radiation detectors, especially for devices that rely solely on electron transport. Published by AIP Publishing. C1 [Gul, R.; Roy, U. N.; James, R. B.] Brookhaven Natl Lab, Upton, NY 11973 USA. [James, R. B.] Savannah River Natl Lab, Aiken, SC 29808 USA. RP Gul, R (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. FU Laboratory Directed Research and Development (LDRD) at Brookhaven National Laboratory FX This work was supported by Laboratory Directed Research and Development (LDRD) funding at Brookhaven National Laboratory. NR 21 TC 1 Z9 1 U1 1 U2 1 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 MAR 21 PY 2017 VL 121 IS 11 AR 115701 DI 10.1063/1.4978377 PG 8 WC Physics, Applied SC Physics GA EP5LZ UT WOS:000397421400048 ER PT J AU Wang, Y Song, H Yuan, W Jin, Z Hong, Z AF Wang, Y. Song, H. Yuan, W. Jin, Z. Hong, Z. TI Ramping turn-to-turn loss and magnetization loss of a No-Insulation (RE) Ba2Cu3Ox high temperature superconductor pancake coil SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID AC-LOSSES; FIELD; CONDUCTOR; MAGNETS AB This paper is to study ramping turn-to-turn loss and magnetization loss of a no-insulation (NI) high temperature superconductor (HTS) pancake coil wound with (RE) Ba2Cu3Ox (REBCO) conductors. For insulated (INS) HTS coils, a magnetization loss occurs on superconducting layers during a ramping operation. For the NI HTS coil, additional loss is generated by the "bypassing" current on the turn-to-turn metallic contacts, which is called "turn-to-turn loss" in this study. Therefore, the NI coil's ramping loss is much different from that of the INS coil, but few studies have been reported on this aspect. To analyze the ramping losses of NI coils, a numerical method is developed by coupling an equivalent circuit network model and a H-formulation finite element method model. The former model is to calculate NI coil's current distribution and turn-to-turn loss, and the latter model is to calculate the magnetization loss. A test NI pancake coil is wound with REBCO tapes and the reliability of this model is validated by experiments. Then the characteristics of the NI coil's ramping losses are studied using this coupling model. Results show that the turn-to-turn loss is much higher than the magnetization loss. The NI coil's total ramping loss is much higher than that of its insulated counterpart, which has to be considered carefully in the design and operation of NI applications. This paper also discusses the possibility to reduce NI coil's ramping loss by decreasing the ramping rate of power supply or increasing the coil's turn-to-turn resistivity. C1 [Wang, Y.; Jin, Z.; Hong, Z.] Shanghai Jiao Tong Univ, Dept Elect Engn, Shanghai 200240, Peoples R China. [Wang, Y.; Song, H.] Michigan State Univ, Facil Rare Isotope Beams, E Lansing, MI 48823 USA. [Wang, Y.; Yuan, W.] Univ Bath, Dept Elect & Elect Engn, Bath BA2 7AY, Avon, England. [Song, H.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Song, H (reprint author), Michigan State Univ, Facil Rare Isotope Beams, E Lansing, MI 48823 USA.; Song, H (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM honghaisong@gmail.com FU National Natural Science Foundation of China "Modeling and experimental study on the electromagnetic and thermal characteristics of no-insulation high temperature superconductor coils," [51577119] FX This work was sponsored by the National Natural Science Foundation of China, "Modeling and experimental study on the electromagnetic and thermal characteristics of no-insulation high temperature superconductor coils," Project No. 51577119. NR 47 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 MAR 21 PY 2017 VL 121 IS 11 AR 113903 DI 10.1063/1.4978593 PG 15 WC Physics, Applied SC Physics GA EP5LZ UT WOS:000397421400015 ER PT J AU Crawford, AC AF Crawford, Anthony C. TI Extreme diffusion limited electropolishing of niobium radiofrequency cavities SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE SRF; Niobium; Cavity; Electropolish; Residual resistance AB A deeply modulated, regular, continuous, oscillating current waveform is reliably and repeatably achieved during electropolishing of niobium single-cell elliptical radiofrequency cavities. Details of the technique and cavity test results are reported here. The method is applicable for cavity frequencies in the range 500 MHz to 3.9 GHz and can be extended to multicell structures. C1 [Crawford, Anthony C.] Fermilab Natl Accelerator Lab, Box 500,MS316, Batavia, IL 60510 USA. RP Crawford, AC (reprint author), Fermilab Natl Accelerator Lab, Box 500,MS316, Batavia, IL 60510 USA. EM acc52@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 MAR 21 PY 2017 VL 849 BP 5 EP 10 DI 10.1016/j.nima.2017.01.006 PG 6 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YK UT WOS:000394627800002 ER PT J AU Broussard, LJ Zeck, BA Adamek, ER Baessler, S Birge, N Blatnik, M Bowman, JD Brandt, AE Brown, M Burkhart, J Callahan, NB Clayton, SM Crawford, C Cude-Woods, C Currie, S Dees, EB Ding, X Fomin, N Frlez, E Fry, J Gray, FE Hasan, S Hickerson, KP Hoagland, J Holley, AT Ito, TM Klein, A Li, H Liu, CY Makela, MF McGaughey, PL Mirabal-Martinez, J Morris, CL Ortiz, JD Pattie, RW Penttila, SI Plaster, B Pocanic, D Ramsey, JC Salas-Bacci, A Salvat, DJ Saunders, A Seestrom, SJ Sjue, SKL Sprow, AP Tang, Z Vogelaar, RB Vorndick, B Wang, Z Wei, W Wexler, J Wilburn, WS Womack, TL Young, AR AF Broussard, L. J. Zeck, B. A. Adamek, E. R. Baessler, S. Birge, N. Blatnik, M. Bowman, J. D. Brandt, A. E. Brown, M. Burkhart, J. Callahan, N. B. Clayton, S. M. Crawford, C. Cude-Woods, C. Currie, S. Dees, E. B. Ding, X. Fomin, N. Frlez, E. Fry, J. Gray, F. E. Hasan, S. Hickerson, K. P. Hoagland, J. Holley, A. T. Ito, T. M. Klein, A. Li, H. Liu, C. -Y. Makela, M. F. McGaughey, P. L. Mirabal-Martinez, J. Morris, C. L. Ortiz, J. D. Pattie, R. W., Jr. Penttila, S. I. Plaster, B. Pocanic, D. Ramsey, J. C. Salas-Bacci, A. Salvat, D. J. Saunders, A. Seestrom, S. J. Sjue, S. K. L. Sprow, A. P. Tang, Z. Vogelaar, R. B. Vorndick, B. Wang, Z. Wei, W. Wexler, J. Wilburn, W. S. Womack, T. L. Young, A. R. TI Detection system for neutron beta decay correlations in the UCNB and Nab experiments SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Silicon detector; Neutron beta decay; Ultracold neutrons ID ULTRACOLD NEUTRONS; LIFETIME; ASYMMETRY; ENERGY; LIMIT; CHAMBER; TRAP AB We describe a detection system designed for precise measurements of angular correlations in neutron beta decay. The system is based on thick, large area, highly segmented silicon detectors developed in collaboration with Micron Semiconductor, Ltd. The prototype system meets specifications for beta electron detection with energy thresholds below 10 keV, energy resolution of similar to 3 keV FWHM, and rise time of similar to 50 ns with 19 of the 127 detector pixels instrumented. Using ultracold neutrons at the Los Alamos Neutron Science Center, we have demonstrated the coincident detection of beta particles and recoil protons from neutron beta decay. The fully instrumented detection system will be implemented in the UCNB and Nab experiments to determine the neutron beta decay parameters B, a, and b. C1 [Broussard, L. J.; Zeck, B. A.; Blatnik, M.; Brandt, A. E.; Burkhart, J.; Clayton, S. M.; Currie, S.; Ito, T. M.; Klein, A.; Makela, M. F.; McGaughey, P. L.; Mirabal-Martinez, J.; Morris, C. L.; Ortiz, J. D.; Pattie, R. W., Jr.; Ramsey, J. C.; Salvat, D. J.; Saunders, A.; Seestrom, S. J.; Sjue, S. K. L.; Tang, Z.; Wang, Z.; Wei, W.; Wilburn, W. S.; Womack, T. L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Broussard, L. J.; Bowman, J. D.; Penttila, S. I.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Zeck, B. A.; Brandt, A. E.; Cude-Woods, C.; Dees, E. B.; Hoagland, J.; Vorndick, B.; Wexler, J.; Young, A. R.] North Carolina State Univ, Raleigh, NC 27695 USA. [Adamek, E. R.; Callahan, N. B.; Liu, C. -Y.; Salvat, D. J.] Indiana Univ, Bloomington, IN 47405 USA. [Baessler, S.; Frlez, E.; Fry, J.; Li, H.; Pocanic, D.; Salas-Bacci, A.] Univ Virginia, Charlottesville, VA 22904 USA. [Birge, N.; Fomin, N.] Univ Tennessee, Knoxville, TN 37996 USA. [Blatnik, M.] Cleveland State Univ, Cleveland, OH 44115 USA. [Crawford, C.; Hasan, S.; Plaster, B.; Sprow, A. P.] Univ Kentucky, Lexington, KY 40506 USA. [Ding, X.; Vogelaar, R. B.] Virginia Polytech Inst & State Univ, Blacksburg, VA 24061 USA. [Gray, F. E.] Regis Univ, Denver, CO 80221 USA. [Hickerson, K. P.] CALTECH, Pasadena, CA 91125 USA. [Holley, A. T.] Tennessee Technol Univ, Cookeville, TN 38505 USA. [Ortiz, J. D.] Univ Washington, Seattle, WA 98195 USA. RP Broussard, LJ (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM broussardlj@ornl.gov FU LDRD program of Los Alamos National Laboratory [20110043DR]; National Science Foundation [NSF PHY-1205833, 1307426]; U.S. Department of Energy, Office of Science, Office of Nuclear Physics under proposal 2017LANLEEDM [DE-AC52-06NA25396, DE-AC05-000R22725, DE-FG02-03ER41258, DEFG02-97ER41042, DE-SC0008107, DE-SC0014622]; Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internships Program (SULI) FX We thank our UCNA collaborators from the California Institute of Technology for their contribution of the SCS magnetic spectrometer. This work was supported by the LDRD program of Los Alamos National Laboratory [project number 20110043DR], the National Science Foundation [contract number NSF PHY-1205833, 1307426], and the U.S. Department of Energy, Office of Science, Office of Nuclear Physics [contract numbers DE-AC52-06NA25396 under proposal 2017LANLEEDM, DE-AC05-000R22725, DE-FG02-03ER41258, DEFG02-97ER41042, DE-SC0008107, and DE-SC0014622] and the Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internships Program (SULI) NR 73 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 MAR 21 PY 2017 VL 849 BP 83 EP 93 DI 10.1016/j.nima.2016.12.030 PG 11 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YK UT WOS:000394627800014 ER PT J AU Peng, RG Xiao, ZQ Zhao, Q Zhang, FL Meng, YG Li, B Zhou, J Fan, YC Zhang, P Shen, NH Koschny, T Soukoulis, CM AF Peng, Ruiguang Xiao, Zongqi Zhao, Qian Zhang, Fuli Meng, Yonggang Li, Bo Zhou, Ji Fan, Yuancheng Zhang, Peng Shen, Nian-Hai Koschny, Thomas Soukoulis, Costas M. TI Temperature-Controlled Chameleonlike Cloak SO PHYSICAL REVIEW X LA English DT Review ID METAMATERIALS AB Invisibility cloaking based on transformation optics has brought about unlimited space for reverie. However, the design and fabrication of transformation-optics-based cloaks still remain fairly challenging because of the complicated, even extreme, material prescriptions, including its meticulously engineered anisotropy, inhomogeneity and singularity. And almost all the state-of-the-art cloaking devices work within a narrow and invariable frequency band. Here, we propose a novel mechanism for all-dielectric temperature-controllable cloaks. A prototype device was designed and fabricated with SrTiO 3 ferroelectric cuboids as building blocks, and its cloaking effects were successfully demonstrated, including its frequency-agile invisibility by varying temperature. It revealed that the predesignated cloaking device based on our proposed strategy could be directly scaled in dimensions to operate at different frequency regions, without the necessity for further efforts of redesign. Our work opens the door towards the realization of tunable cloaking devices for various practical applications and provides a simple strategy to readily extend the cloaking band from microwave to terahertz regimes without the need for reconfiguration. C1 [Peng, Ruiguang; Xiao, Zongqi; Zhao, Qian; Meng, Yonggang] Tsinghua Univ, Dept Mech Engn, State Key Lab Tribol, Beijing 100084, Peoples R China. [Zhang, Fuli; Fan, Yuancheng] Northwestern Polytech Univ, Sch Sci, Minist Educ, Key Lab Space Appl Phys & Chem, Xian 710072, Peoples R China. [Zhang, Fuli; Fan, Yuancheng] Northwestern Polytech Univ, Sch Sci, Dept Appl Phys, Xian 710072, Peoples R China. [Li, Bo; Zhou, Ji] Tsinghua Univ, Sch Mat Sci & Engn, State Key Lab New Ceram & Fine Proc, Beijing 100084, Peoples R China. [Zhang, Peng; Shen, Nian-Hai; Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Zhang, Peng; Shen, Nian-Hai; Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Soukoulis, Costas M.] FORTH, IESL, Iraklion 71110, Crete, Greece. RP Zhao, Q (reprint author), Tsinghua Univ, Dept Mech Engn, State Key Lab Tribol, Beijing 100084, Peoples R China. EM zhaoqian@mail.tsinghua.edu.cn OI Fan, Yuancheng/0000-0002-7919-4148 FU National Natural Science Foundation of China [61275176, 51575297, 11372248, 61505164, 51532004, 51323006]; Program for New Century Excellent Talents in University [NCET-13-0337]; Science and Technology Plan of Shenzhen City [JCYJ20160301154309393]; Chinese State Key Laboratory of Tribology; State Key Laboratory of Fluid Power and Mechatronic Systems (Zhejiang University) [GZKF-201509]; U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering [DE-AC02-07CH11358]; U.S. Office of Naval Research Award [N00014-14-1-0474]; European Research Council under the ERC Advanced Grant [320081] FX This work is supported by the National Natural Science Foundation of China (Grants No. 61275176, No. 51575297, No. 11372248, No. 61505164, No. 51532004, and No. 51323006), the Program for New Century Excellent Talents in University (Grant No. NCET-13-0337), the Science and Technology Plan of Shenzhen City (Grant No. JCYJ20160301154309393), the Chinese State Key Laboratory of Tribology, and State Key Laboratory of Fluid Power and Mechatronic Systems (Zhejiang University, Grant No. GZKF-201509). Work at Ames Laboratory was partially supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering under Contract No. DE-AC02-07CH11358, the U.S. Office of Naval Research Award No. N00014-14-1-0474 (simulations), and the European Research Council under the ERC Advanced Grant No. 320081 (PHOTOMETA) supported work (theory) at FORTH. The authors gratefully acknowledge discussions with Dr. L. Kang, Dr. J. B. Sun, and Dr. P. Cheng. NR 39 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 2160-3308 J9 PHYS REV X JI Phys. Rev. X PD MAR 21 PY 2017 VL 7 IS 1 AR 011033 DI 10.1103/PhysRevX.7.011033 PG 12 WC Physics, Multidisciplinary SC Physics GA EP5VA UT WOS:000397445900001 ER PT J AU Kruk, S Slobozhanyuk, A Denkova, D Poddubny, A Kravchenko, I Miroshnichenko, A Neshev, D Kivshar, Y AF Kruk, Sergey Slobozhanyuk, Alexey Denkova, Denitza Poddubny, Alexander Kravchenko, Ivan Miroshnichenko, Andrey Neshev, Dragomir Kivshar, Yuri TI Edge States and Topological Phase Transitions in Chains of Dielectric Nanoparticles SO SMALL LA English DT Article ID 3RD-HARMONIC GENERATION; INSULATORS; LIGHT; RESONANCES; PHOTONICS; NANOSCALE; DRIVEN AB Recently introduced field of topological photonics aims to explore the concepts of topological insulators for novel phenomena in optics. Here polymeric chains of subwavelength silicon nanodisks are studied and it is demonstrated that these chains can support two types of topological edge modes based on magnetic and electric Mie resonances, and their topological properties are fully dictated by the spatial arrangement of the nanoparticles in the chain. It is observed experimentally and described how theoretically topological phase transitions at the nanoscale define a change from trivial to nontrivial topological states when the edge mode is excited. C1 [Kruk, Sergey; Slobozhanyuk, Alexey; Miroshnichenko, Andrey; Neshev, Dragomir; Kivshar, Yuri] Australian Natl Univ, Res Sch Phys & Engn, Nonlinear Phys Ctr, Canberra, ACT 2601, Australia. [Slobozhanyuk, Alexey; Poddubny, Alexander] ITMO Univ, Metamat Lab, St Petersburg 197101, Russia. [Denkova, Denitza] Macquarie Univ, Ctr Nanoscale BioPhoton, Sydney, NSW 2109, Australia. [Poddubny, Alexander] Ioffe Inst, St Petersburg 194021, Russia. [Kravchenko, Ivan] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Kruk, S (reprint author), Australian Natl Univ, Res Sch Phys & Engn, Nonlinear Phys Ctr, Canberra, ACT 2601, Australia. EM sergey.kruk@anu.edu.au RI Poddubny, Alexander/O-2307-2013; OI Poddubny, Alexander/0000-0002-4009-5070; Miroshnichenko, Andrey/0000-0001-9607-6621; Kravchenko, Ivan/0000-0003-4999-5822 FU Australian Research Council; Government of the Russian Federation [074-U01]; Russian Foundation for Basic Research [15-32-20866]; Russian Science Foundation [1619-10538]; Russian President Grant [MK-8500.2016.2]; Air Force Office of Scientific Research [FA2386-16-1-0002] FX This work was supported by the Australian Research Council, the Government of the Russian Federation (Grant 074-U01), and the Russian Foundation for Basic Research (Grant 15-32-20866). The numerical calculation of topological phase transition was financially supported by Russian Science Foundation (Grant No. 16-19-10538). A.P. acknowledges a support of the Russian President Grant (MK-8500.2016.2). A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. This material is based upon work supported by the Air Force Office of Scientific Research under award number FA2386-16-1-0002. NR 35 TC 0 Z9 0 U1 3 U2 3 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1613-6810 EI 1613-6829 J9 SMALL JI Small PD MAR 21 PY 2017 VL 13 IS 11 AR UNSP 1603190 DI 10.1002/smll.201603190 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 EP9OT UT WOS:000397703600010 ER PT J AU Yan, QM Yu, J Suram, SK Zhou, L Shinde, A Newhouse, PF Chen, W Li, G Persson, KA Gregoire, JM Neaton, JB AF Yan, Qimin Yu, Jie Suram, Santosh K. Zhou, Lan Shinde, Aniketa Newhouse, Paul F. Chen, Wei Li, Guo Persson, Kristin A. Gregoire, John M. Neaton, Jeffrey B. TI Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE solar fuels materials; density-functional theory; high-throughput experiments; complex oxides; photocatalysis ID PHOTOELECTROCHEMICAL WATER OXIDATION; ELECTRONIC-STRUCTURE; SEMICONDUCTORS; OXIDE; PHOTOCATALYSTS; CANDIDATES; PRINCIPLES; REPOSITORY; EFFICIENCY; CU3V2O8 AB The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Using high-throughput ab initio theory with experiments in an integrated workflow, we find eight ternary vanadate oxide photoanodes in the target band-gap range (1.2-2.8 eV). Detailed analysis of these vanadate compounds reveals the key role of VO4 structural motifs and electronic band-edge character in efficient photoanodes, initiating a genome for such materials and paving the way for a broadly applicable high-throughput-discovery and materials-by-design feedback loop. Considerably expanding the number of known photoelectrocatalysts for water oxidation, our study establishes ternary metal vanadates as a prolific class of photoanodematerials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory-experiment pipeline as a prolific approach to materials discovery. C1 [Yan, Qimin; Li, Guo; Neaton, Jeffrey B.] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Yan, Qimin; Li, Guo; Neaton, Jeffrey B.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Yu, Jie; Suram, Santosh K.; Zhou, Lan; Shinde, Aniketa; Newhouse, Paul F.; Gregoire, John M.] CALTECH, Joint Ctr Artificial Photosynthesis, Pasadena, CA 91125 USA. [Yu, Jie; Chen, Wei; Persson, Kristin A.] Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Yu, Jie; Li, Guo; Neaton, Jeffrey B.] Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis, Berkeley, CA 94720 USA. [Persson, Kristin A.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Neaton, Jeffrey B.] Kavli Energy NanoSci Inst Berkeley, Berkeley, CA 94720 USA. [Yan, Qimin; Yu, Jie] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Chen, Wei] IIT, Dept Mech Mat & Aerosp Engn, Chicago, IL 60616 USA. RP Yan, QM; Neaton, JB (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.; Yan, QM; Neaton, JB (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Gregoire, JM (reprint author), CALTECH, Joint Ctr Artificial Photosynthesis, Pasadena, CA 91125 USA.; Neaton, JB (reprint author), Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis, Berkeley, CA 94720 USA.; Neaton, JB (reprint author), Kavli Energy NanoSci Inst Berkeley, Berkeley, CA 94720 USA.; Yan, QM (reprint author), Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. EM qiminyan@temple.edu; gregoire@caltech.edu; jbneaton@berkeley.edu FU Materials Project Predictive Modeling Center through the US Department of Energy (DOE), Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-05CH11231]; Office of Science of the US DOE [DE-AC02-05CH11231, DE-SC0004993]; Office of Science, Office of Basic Energy Sciences, of the US DOE [DE-AC02-05CH11231] FX The authors thank Anubhav Jain and Joel Haber for helpful discussions. Computational work was supported by the Materials Project Predictive Modeling Center through the US Department of Energy (DOE), Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract DE-AC02-05CH11231. Experimental work was performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the US DOE (Award DE-SC0004993). Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the US DOE under Contract DE-AC02-05CH11231. Computational resources were also provided by the DOE through the National Energy Supercomputing Center, a DOE Office of Science User Facility supported by the Office of Science of the US DOE under Contract DE-AC02-05CH11231. NR 35 TC 0 Z9 0 U1 2 U2 2 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 MAR 21 PY 2017 VL 114 IS 12 BP 3040 EP 3043 DI 10.1073/pnas.1619940114 PG 4 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO7TS UT WOS:000396893600046 PM 28265095 ER PT J AU Goldsmith, ZK Harshan, AK Gerken, JB Voros, M Galli, G Stahl, SS Hammes-Schiffer, S AF Goldsmith, Zachary K. Harshan, Aparna K. Gerken, James B. Voros, Marton Galli, Giulia Stahl, Shannon S. Hammes-Schiffer, Sharon TI Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE NiFe oxyhydroxide; oxygen evolution reaction; electrocatalysis; spectroelectrochemistry; density functional theory ID OXYGEN EVOLUTION REACTION; WATER OXIDATION; 1ST-PRINCIPLES CALCULATIONS; METAL; NIOOH; CATALYSTS; ELECTROLYSIS; MECHANISM; HUBBARD; OXIDES AB NiFe oxyhydroxide materials are highly active electrocatalysts for the oxygen evolution reaction (OER), an important process for carbon-neutral energy storage. Recent spectroscopic and computational studies increasingly support iron as the site of catalytic activity but differ with respect to the relevant iron redox state. A combination of hybrid periodic density functional theory calculations and spectroelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only and mixed NiFe oxyhydroxide thin-film electrocatalysts. The UV/visible light absorbance of the Ni-only catalyst depends on the applied potential as metal ions in the film are oxidized before the onset of OER activity. In contrast, absorbance changes are negligible in a 25% Fe-doped catalyst up to the onset of OER activity. First-principles calculations of proton-coupled redox potentials and magnetizations reveal that the Ni-only system features oxidation of Ni2+ to Ni3+, followed by oxidation to a mixed Ni3+/4+ state at a potential coincident with the onset of OER activity. Calculations on the 25% Fedoped system show the catalyst is redox inert before the onset of catalysis, which coincides with the formation of Fe4+ and mixed Ni oxidation states. The calculations indicate that introduction of Fe dopants changes the character of the conduction band minimum from Ni-oxide in the Ni-only to predominantly Fe-oxide in the NiFe electrocatalyst. These findings provide a unified experimental and theoretical description of the electrochemical and optical properties of Ni and NiFe oxyhydroxide electrocatalysts and serve as an important benchmark for computational characterization of mixedmetal oxidation states in heterogeneous catalysts. C1 [Goldsmith, Zachary K.; Harshan, Aparna K.; Hammes-Schiffer, Sharon] Univ Illinois, Dept Chem, Urbana, IL 61801 USA. [Gerken, James B.; Stahl, Shannon S.] Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. [Voros, Marton; Galli, Giulia] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Voros, Marton; Galli, Giulia] Argonne Natl Lab, Lemont, IL 60439 USA. RP Hammes-Schiffer, S (reprint author), Univ Illinois, Dept Chem, Urbana, IL 61801 USA.; Stahl, SS (reprint author), Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA.; Galli, G (reprint author), Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.; Galli, G (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA. EM gagalli@uchicago.edu; stahl@chem.wisc.edu; shs3@illinois.edu FU Center for Chemical Innovation of the National Science Foundation (Solar Fuels) [CHE-1305124]; National Science Foundation Partnerships for International Research and Education Grant [1545907] FX This work was supported by the Center for Chemical Innovation of the National Science Foundation (Solar Fuels, Grant CHE-1305124). Z. K. G. acknowledges support from National Science Foundation Partnerships for International Research and Education Grant 1545907. NR 46 TC 0 Z9 0 U1 12 U2 12 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 MAR 21 PY 2017 VL 114 IS 12 BP 3050 EP 3055 DI 10.1073/pnas.1702081114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO7TS UT WOS:000396893600048 PM 28265083 ER PT J AU Hryc, CF Chen, DH Afonine, PV Jakana, J Wang, Z Haase-Pettingell, C Jiang, W Adams, PD King, JA Schmid, MF Chiu, W AF Hryc, Corey F. Chen, Dong-Hua Afonine, Pavel V. Jakana, Joanita Wang, Zhao Haase-Pettingell, Cameron Jiang, Wen Adams, Paul D. King, Jonathan A. Schmid, Michael F. Chiu, Wah TI Accurate model annotation of a near-atomic resolution cryo-EM map SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE cryo-EM; P22; model; structure; annotation ID PARTICLE ELECTRON CRYOMICROSCOPY; PHAGE-P22 COAT PROTEIN; CRYOELECTRON MICROSCOPY; RADIATION-DAMAGE; CRYSTALLOGRAPHY; VIRUS; VALIDATION; RECONSTRUCTION; OPTIMIZATION; MATURATION AB Electron cryomicroscopy (cryo-EM) has been used to determine the atomic coordinates (models) from density maps of biological assemblies. These models can be assessed by their overall fit to the experimental data and stereochemical information. However, these models do not annotate the actual density values of the atoms nor their positional uncertainty. Here, we introduce a computational procedure to derive an atomic model from a cryo-EM map with annotated metadata. The accuracy of such a model is validated by a faithful replication of the experimental cryo-EM map computed using the coordinates and associated metadata. The functional interpretation of any structural features in the model and its utilization for future studies can be made in the context of its measure of uncertainty. We applied this protocol to the 3.3-angstrom map of the mature P22 bacteriophage capsid, a large and complex macromolecular assembly. With this protocol, we identify and annotate previously undescribed molecular interactions between capsid subunits that are crucial to maintain stability in the absence of cementing proteins or cross-linking, as occur in other bacteriophages. C1 [Hryc, Corey F.; Schmid, Michael F.; Chiu, Wah] Baylor Coll Med, Grad Program Struct & Computat Biol & Mol Biophys, Houston, TX 77030 USA. [Chen, Dong-Hua; Jakana, Joanita; Wang, Zhao; Schmid, Michael F.; Chiu, Wah] Baylor Coll Med, Verna & Marrs McLean Dept Biochem & Mol Biol, Natl Ctr Macromol Imaging, Houston, TX 77030 USA. [Afonine, Pavel V.; Adams, Paul D.] Lawrence Berkeley Natl Lab, Molr Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Haase-Pettingell, Cameron; King, Jonathan A.] MIT, Dept Biol, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Jiang, Wen] Purdue Univ, Dept Biol Sci, W Lafayette, IN 47907 USA. [Chen, Dong-Hua] Stanford Univ, Dept Biol Struct, Stanford, CA 94305 USA. RP Chiu, W (reprint author), Baylor Coll Med, Grad Program Struct & Computat Biol & Mol Biophys, Houston, TX 77030 USA.; Chiu, W (reprint author), Baylor Coll Med, Verna & Marrs McLean Dept Biochem & Mol Biol, Natl Ctr Macromol Imaging, Houston, TX 77030 USA. EM wah@bcm.edu FU National Institutes of Health [P41GM103832, R01GM079429, PN2EY016525, P01GM063210]; Robert Welch Foundation [Q1242]; National Library of Medicine Training Program in Biomedical Informatics [T15LM007093] FX We thank Xueming Li at Tsinghua University for the use of his map- sharpening program ampcorrect. We are grateful for the computing resources at the Texas Advanced Computer Center at the University of Texas at Austin, and the Computational and Integrative Biomedical Research Center at Baylor College of Medicine. We thank Drs. Matthew L. Baker and Steve J. Ludtke at Baylor College of Medicine and Dr. Benjamin Bammes at Direct Electron for their helpful discussions. This work was supported by the National Institutes of Health (P41GM103832, R01GM079429, and PN2EY016525) and the Robert Welch Foundation (Q1242). C.F.H. was supported by a predoctoral fellowship under the National Library of Medicine Training Program in Biomedical Informatics (Grant T15LM007093) awarded to the Keck Center of the Gulf Coast Consortia. P.D.A. and P.V.A. acknowledge support by the National Institutes of Health under Grant P01GM063210. NR 40 TC 0 Z9 0 U1 6 U2 6 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 MAR 21 PY 2017 VL 114 IS 12 BP 3103 EP 3108 DI 10.1073/pnas.1621152114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO7TS UT WOS:000396893600057 PM 28270620 ER PT J AU Bakaul, SR Serrao, CR Lee, O Lu, ZY Yadav, A Carraro, C Maboudian, R Ramesh, R Salahuddin, S AF Bakaul, Saidur R. Serrao, Claudy R. Lee, Oukjae Lu, Zhongyuan Yadav, Ajay Carraro, Carlo Maboudian, Roya Ramesh, Ramamoorthy Salahuddin, Sayeef TI High Speed Epitaxial Perovskite Memory on Flexible Substrates SO ADVANCED MATERIALS LA English DT Article ID NONVOLATILE MEMORY; ELECTRONICS; SILICON; FERROELECTRICS; TRANSPARENT; OXIDES; FILMS AB Single-crystal perovskite ferroelectric material is integrated at room temperature on a flexible substrate by the layer transfer technique. Two terminal memory devices fabricated with these materials exhibit faster switching speed, lower operating voltage, and superior endurance than other existing flexible counterparts. The research provides an avenue toward combining the rich functionality of charge and spin states, offered by the general class of complex oxides, onto a flexible platform. C1 [Bakaul, Saidur R.; Serrao, Claudy R.; Lee, Oukjae; Lu, Zhongyuan; Yadav, Ajay; Salahuddin, Sayeef] Univ Calif Berkeley, Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Carraro, Carlo; Maboudian, Roya] Univ Calif Berkeley, Chem & Biomol Engn, Berkeley, CA 94720 USA. [Ramesh, Ramamoorthy] Univ Calif Berkeley, Mat Sci & Engn, Berkeley, CA 94720 USA. [Ramesh, Ramamoorthy; Salahuddin, Sayeef] Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Salahuddin, S (reprint author), Univ Calif Berkeley, Elect Engn & Comp Sci, Berkeley, CA 94720 USA.; Salahuddin, S (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM sayeef@berkeley.edu OI Yadav, Ajay/0000-0001-5088-6506 FU ONR; ARO YIP award; AFOSR YIP award; STARNET LEAST center; NSF E3S center; IRICE program at Berkeley FX This work was supported in part by the ONR, ARO YIP award, the AFOSR YIP award, the STARNET LEAST center, the NSF E3S center, and the IRICE program at Berkeley. NR 29 TC 0 Z9 0 U1 62 U2 62 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 MAR 21 PY 2017 VL 29 IS 11 AR UNSP 1605699 DI 10.1002/adma.201605699 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 EO0GA UT WOS:000396375100018 ER PT J AU Wang, H Revia, R Wang, K Kant, RJ Mu, QX Gai, Z Hong, KL Zhang, MQ AF Wang, Hui Revia, Richard Wang, Kui Kant, Rajeev J. Mu, Qingxin Gai, Zheng Hong, Kunlun Zhang, Miqin TI Paramagnetic Properties of Metal-Free Boron-Doped Graphene Quantum Dots and Their Application for Safe Magnetic Resonance Imaging SO ADVANCED MATERIALS LA English DT Article ID RESPONSIVE DRUG CARRIER; CONTRAST AGENT; CARBON DOTS; PHOTOTHERMAL THERAPY; OXIDE; FERROMAGNETISM; NANOPARTICLES; SPIN; IRON; FABRICATION AB A boron-doped graphene quantum dot (B-GQD) as a metal-free multimodal contrast agent (CA) for safe magnetic resonance imaging and fluorescence imaging is reported. In vivo T1-weighted magnetic resonance images show that B-GQDs induce significant contrast enhancement on the heart, liver, spleen, and kidney, and sustain for more than 1 h, about 10 times longer than Gd-based CAs currently used in clinic. C1 [Wang, Hui; Revia, Richard; Wang, Kui; Kant, Rajeev J.; Mu, Qingxin; Zhang, Miqin] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. [Gai, Zheng; Hong, Kunlun] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Gai, Zheng; Hong, Kunlun] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Zhang, MQ (reprint author), Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. EM mzhang@uw.edu FU Seattle Children Hospital; Kyocera professor endowment; [NIHR01CA161953] FX The authors gratefully acknowledge the financial support from NIHR01CA161953, Seattle Children Hospital, and Kyocera professor endowment. The two photon fluorescence imaging study was supported in part by a gift to the Institute for Stem Cell and Regenerative Medicine at the University of Washington. All animal studies were conducted in accordance with University of Washington's Institute of Animal Care and Use Committee (IACUC) approved protocols as well as with federal guidelines. NR 51 TC 0 Z9 0 U1 48 U2 48 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 MAR 21 PY 2017 VL 29 IS 11 AR UNSP 1605416 DI 10.1002/adma.201605416 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 EO0GA UT WOS:000396375100016 ER PT J AU Korkali, M Veneman, JG Tivnan, BF Bagrow, JP Hines, PDH AF Korkali, Mert Veneman, Jason G. Tivnan, Brian F. Bagrow, James P. Hines, Paul D. H. TI Reducing Cascading Failure Risk by Increasing Infrastructure Network Interdependence SO SCIENTIFIC REPORTS LA English DT Article ID PROTECTION SCHEMES; ANALYSIS TOOLS; POWER-SYSTEMS; MODEL; VULNERABILITY; VALIDATION; MITIGATION AB Increased interconnection between critical infrastructure networks, such as electric power and communications systems, has important implications for infrastructure reliability and security. Others have shown that increased coupling between networks that are vulnerable to internetwork cascading failures can increase vulnerability. However, the mechanisms of cascading in these models differ from those in real systems and such models disregard new functions enabled by coupling, such as intelligent control during a cascade. This paper compares the robustness of simple topological network models to models that more accurately reflect the dynamics of cascading in a particular case of coupled infrastructures. First, we compare a topological contagion model to a power grid model. Second, we compare a percolation model of internetwork cascading to three models of interdependent power-communication systems. In both comparisons, the more detailed models suggest substantially different conclusions, relative to the simpler topological models. In all but the most extreme case, our model of a "smart" power network coupled to a communication system suggests that increased power-communication coupling decreases vulnerability, in contrast to the percolation model. Together, these results suggest that robustness can be enhanced by interconnecting networks with complementary capabilities if modes of internetwork failure propagation are constrained. C1 [Korkali, Mert] Lawrence Livermore Natl Lab, Computat Engn Div, Livermore, CA 94550 USA. [Veneman, Jason G.; Tivnan, Brian F.] MITRE Corp, Mclean, VA 22102 USA. [Tivnan, Brian F.; Bagrow, James P.; Hines, Paul D. H.] Univ Vermont, Vermont Complex Syst Ctr, Burlington, VT 05405 USA. [Bagrow, James P.] Univ Vermont, Dept Math & Stat, Burlington, VT 05405 USA. [Hines, Paul D. H.] Univ Vermont, Dept Elect & Biomed Engn, Burlington, VT 05405 USA. RP Hines, PDH (reprint author), Univ Vermont, Vermont Complex Syst Ctr, Burlington, VT 05405 USA.; Hines, PDH (reprint author), Univ Vermont, Dept Elect & Biomed Engn, Burlington, VT 05405 USA. EM paul.hines@uvm.edu FU U.S. Department of Energy [DE-AC52-07NA27344]; National Science Foundation [ECCS-1254549, IS-1447634]; Defense Threat Reduction Agency Basic Research Grant [HDTRA1-10-1-0088]; NASA [NNX-08AO96G] FX The authors gratefully acknowledge the support of B. Rolfe and J. Kreger, as well as helpful comments and feedback from G. Jacyna, M. Cohen, C. Moore, and C. Brummitt. P.H. is grateful to the Santa Fe Institute for facilitating his sabbatical appointment, where much of this work was completed. M.K.'s work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. P.H. was supported under the National Science Foundation Award Nos. ECCS-1254549 and IIS-1447634, and the Defense Threat Reduction Agency Basic Research Grant No. HDTRA1-10-1-0088. Computational resources were provided by the Vermont Advanced Computing Core (VACC) at the University of Vermont, which is supported by NASA (NNX-08AO96G). The authors are solely responsible for this work. 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD MAR 20 PY 2017 VL 7 AR 44499 DI 10.1038/srep44499 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO4JT UT WOS:000396661900001 PM 28317835 ER PT J AU Priye, A Bird, SW Light, YK Ball, CS Negrete, OA Meagher, RJ AF Priye, Aashish Bird, Sara W. Light, Yooli K. Ball, Cameron S. Negrete, Oscar A. Meagher, Robert J. TI A smartphone-based diagnostic platform for rapid detection of Zika, chikungunya, and dengue viruses SO SCIENTIFIC REPORTS LA English DT Article ID MEDIATED ISOTHERMAL AMPLIFICATION; HUMAN COLOR-VISION; COLORIMETRIC DETECTION; MOBILE PHONE; ASSAY; DNA; LIMITATIONS; SAMPLES; PCR AB Current multiplexed diagnostics for Zika, dengue, and chikungunya viruses are situated outside the intersection of affordability, high performance, and suitability for use at the point-of-care in resourcelimited settings. Consequently, insufficient diagnostic capabilities are a key limitation facing current Zika outbreak management strategies. Here we demonstrate highly sensitive and specific detection of Zika, chikungunya, and dengue viruses by coupling reverse-transcription loop-mediated isothermal amplification (RT-LAMP) with our recently developed quenching of unincorporated amplification signal reporters (QUASR) technique. We conduct reactions in a simple, inexpensive and portable "LAMP box" supplemented with a consumer class smartphone. The entire assembly can be powered by a 5 V USB source such as a USB power bank or solar panel. Our smartphone employs a novel algorithm utilizing chromaticity to analyze fluorescence signals, which improves the discrimination of positive/ negative signals by 5-fold when compared to detection with traditional RGB intensity sensors or the naked eye. The ability to detect ZIKV directly from crude human sample matrices (blood, urine, and saliva) demonstrates our device's utility for widespread clinical deployment. Together, these advances enable our system to host the key components necessary to expand the use of nucleic acid amplification-based detection assays towards point-of-care settings where they are needed most. C1 [Priye, Aashish; Bird, Sara W.; Ball, Cameron S.; Negrete, Oscar A.; Meagher, Robert J.] Sandia Natl Labs, Dept Biotechnol & Bioengn, Livermore, CA 94550 USA. [Light, Yooli K.] Sandia Natl Labs, Dept Syst Biol, Livermore, CA 94550 USA. RP Priye, A; Meagher, RJ (reprint author), Sandia Natl Labs, Dept Biotechnol & Bioengn, Livermore, CA 94550 USA. EM apriye@sandia.gov; rmeaghe@sandia.gov FU Sandia National Laboratories' Laboratory Directed Research and Development (LDRD) [173111, 190245]; National Institute of Allergy and Infectious Disease (NIAID) [1R21AI120973]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Viruses: We acknowledge Dr. Brandy Russell (Centers for Disease Control and Prevention, Fort Collins, CO) for the ZIKV strains PRVABC59 (Puerto Rico) and R103451 (Honduras). We acknowledge Dr. Michael Busch (Blood Systems Research Institute, San Francisco, CA) for the Brazilian ZIKV isolate. The following reagent was obtained through BEI Resources, NIAID, NIH: Genomic RNA from Dengue Virus Type 1, Hawaii, NR-4287. We acknowledge the group of Dr. Lark Coffey (University of California-Davis) for providing RNA from the other viruses in Table 1. This work was funded by a grant from Sandia National Laboratories' Laboratory Directed Research and Development (LDRD) program (Project# 173111, PI: Meagher and Project# 190245)), and by a grant from the National Institute of Allergy and Infectious Disease (NIAID grant 1R21AI120973, PI: Meagher). 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 46 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD MAR 20 PY 2017 VL 7 AR 44778 DI 10.1038/srep44778 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO7SN UT WOS:000396890500001 PM 28317856 ER PT J AU Zappala, JC Bailey, K Jiang, W Micklich, B Mueller, P O'Connor, TP Purtschert, R AF Zappala, J. C. Bailey, K. Jiang, W. Micklich, B. Mueller, P. O'Connor, T. P. Purtschert, R. TI Setting a limit on anthropogenic sources of atmospheric Kr-81 through Atom Trap Trace Analysis SO CHEMICAL GEOLOGY LA English DT Article DE Kr-81; Groundwater dating; Anthropogenic effects; Radioisotope tracers; Noble gas tracers; Atom Trap Trace Analysis ID NOBLE-GAS RADIONUCLIDES; MAGNETOOPTICAL TRAP AB We place a 2.5% limit on the anthropogenic contribution to the modern abundance of Kr-81/Kr in the atmosphere at the 90% confidence level. Due to its simple production and transport in the terrestrial environment, Kr-81 (half-life=230,000 years) is an ideal tracer for old water and ice with mean residence times in the range of 10(5)-10(6) years. In recent years, Kr-81-dating has been made available to the earth science community thanks to the development of Atom Trap Trace Analysis (ATTA), a laser-based atom counting technique. Further upgrades and improvements to the ATTA technique now allow us to demonstrate Kr-81/Kr measurements with relative uncertainties of 1% and place this new limit on anthropogenic 81Kr. As a result of this limit, we have removed a potential systematic constraint for Kr-81-dating. (C) 2017 Published by Elsevier B.V. C1 [Zappala, J. C.; Bailey, K.; Micklich, B.; Mueller, P.; O'Connor, T. P.] Argonne Natl Lab, Phys Div, Argonne, IL 60439 USA. [Zappala, J. C.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Zappala, J. C.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA. [Jiang, W.] Univ Sci & Technol China, Sch Nucl Sci & Engn, Hefei, Peoples R China. [Purtschert, R.] Univ Bern, Inst Phys, Climate & Environm Phys Div, CH-3012 Bern, Switzerland. RP Zappala, JC (reprint author), Argonne Natl Lab, Bldg 203, Argonne, IL 60439 USA. FU Department of Energy, Office of Nuclear Physics [DEAC02-06CH11357]; Argonne/University of Chicago Collaborative Seed Grant FX We thank Zheng-Tian Lu for his guidance in the project and suggestions on this manuscript. This work is supported by Department of Energy, Office of Nuclear Physics, under Contract No. DEAC02-06CH11357. We also acknowledge funding from an Argonne/University of Chicago Collaborative Seed Grant. NR 24 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0009-2541 EI 1878-5999 J9 CHEM GEOL JI Chem. Geol. PD MAR 20 PY 2017 VL 453 BP 66 EP 71 DI 10.1016/j.chemgeo.2017.02.007 PG 6 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EO5KD UT WOS:000396730900006 ER PT J AU Alderman, OLG Wilding, MC Tamalonis, A Sendelbach, S Heald, SM Benmore, CJ Johnson, CE Johnson, JA Hah, HY Weber, JKR AF Alderman, O. L. G. Wilding, M. C. Tamalonis, A. Sendelbach, S. Heald, S. M. Benmore, C. J. Johnson, C. E. Johnson, J. A. Hah, H. -Y. Weber, J. K. R. TI Iron K-edge X-ray absorption near-edge structure spectroscopy of aerodynamically levitated silicate melts and glasses SO CHEMICAL GEOLOGY LA English DT Article DE Silicate; Melt; Glass; Iron; XANES; Redox ID FE OXIDATION-STATE; HIGH-RESOLUTION XANES; FERRIC-FERROUS RATIO; MQ-MAS NMR; OXYGEN FUGACITY; MOLECULAR-DYNAMICS; RAMAN-SPECTROSCOPY; REDOX EQUILIBRIA; HIGH-TEMPERATURE; PRE-EDGE AB The local structure about Fe(II) and Fe(III) in silicate melts was investigated in-situ using iron K-edge X-ray absorption near-edge structure (XANES) spectroscopy. An aerodynamic levitation and laser heating system was used to allow access to high temperatures without contamination, and was combined with a chamber and gas mixing system to allow the iron oxidation state, Fe3+/Sigma Fe, to be varied by systematic control of the atmospheric oxygen fugacity. Eleven alkali-free, mostly iron-rich and depolymerized base compositions were chosen for the experiments, including pure oxide FeO, olivines (Fe, Mg)(2)SiO4, pyroxenes (Fe, Mg)SiO3, calcic FeO-CaSiO3, and a calcium aluminosilicate composition, where total iron content is denoted by FeO for convenience. Melt temperatures varied between 1410 and 2160 K and oxygen fugacities between FMQ - 2.3(3) to FMQ + 9.1(3) log units (uncertainties in parentheses) relative to the fayalite-magnetite-beta-quartz (FMQ) buffer. Remarkably, XANES preedge peak areas imply mean Fe-O coordination numbers (n(FeO)) close to 5 in all cases, with only a slight tendency toward higher values in the most iron rich melts, suggesting an intermediate role for both Fe(II) and Fe(III) in terms of network formation. End member coordination numbers for Fe(II)-O and Fe(III)-O are estimated to be similar, having means (and standard deviations) of 5.0(2) and 4.9(1), respectively. As such, the preference for ferric iron to occupy lower coordination sites than ferrous is weak, in contrast to published behavior in some alkali-rich systems, which may explain the larger published viscosity variations with Fe3+/Sigma Fe in alkali-, compared to alkaline earth-iron silicates. Temperature effects on nFeO are inferred to be small based on the melt data, as well as by comparison to glasses formed on quenching. Positive shifts of the pre-edge peak centroids observed in many cases on quenching are attributed to rapid oxidation enabled by the stirring of the melt droplets by the levitation gas jet. Fe3+/Sigma Fe values were estimated from XANES pre-edge peaks using published calibrations and compared to semi-empirical thermodynamic model calculations and Mossbauer measurements on quench products. Whilst showing positive correlation, the comparisons highlight the limitations involved in applying XANES calibrations and models for Fe3+/Sigma Fe derived from measurements on glasses, to high temperature basic melts. Fe3+/Sigma Fe varies from approximately zero up to about 65% in the high temperature melts and 75% in the glasses. (C) 2017 Elsevier B.V. All rights reserved. C1 [Alderman, O. L. G.; Tamalonis, A.; Sendelbach, S.; Weber, J. K. R.] Mat Dev Inc, Arlington Hts, IL 60004 USA. [Alderman, O. L. G.; Heald, S. M.; Benmore, C. J.; Weber, J. K. R.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Wilding, M. C.] UCL, Dept Chem, 20 Gordon St, London WC1H 0AJ, England. [Johnson, C. E.; Johnson, J. A.; Hah, H. -Y.] Univ Tennessee, Inst Space, Ctr Laser Applicat, Tullahoma, TN 37388 USA. [Johnson, J. A.; Hah, H. -Y.] Univ Tennessee, Inst Space, Dept Mech Aeronaut & Biomed Engn, Tullahoma, TN 37388 USA. RP Alderman, OLG (reprint author), Mat Dev Inc, Arlington Hts, IL 60004 USA. EM o.alderman@gmail.com OI Alderman, Oliver/0000-0002-2342-811X FU U.S. Department of Energy (DOE) [SBIR DE-SC0007564]; U.S. DOE [DE-AC02-06CH11357]; Center for Laser Applications; University of Tennessee Space institute FX We thank Dr. Stuart L. Kearns, University of Bristol, School of Earth Sciences for assistance with electronprobe microanalysis. Dr. Robert Mayanovic, Dr. Mahaling Balasubramanian and Dr. Matthew Newville are thanked for helpful preliminary discussion regarding XANES measurements on levitated droplets, and Dr. M. Wilke, H. L. Zhang and Prof. M. M. Hirschmann for helpful correspondence. Work was supported by U.S. Department of Energy (DOE) under grant number SBIR DE-SC0007564 (OLGA, AT, SS, RW). Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. DOE Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. We acknowledge support from the Center for Laser Applications and the University of Tennessee Space institute (CEJ, JAJ, H-YH). NR 106 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0009-2541 EI 1878-5999 J9 CHEM GEOL JI Chem. Geol. PD MAR 20 PY 2017 VL 453 BP 169 EP 185 DI 10.1016/j.chemgeo.2017.01.020 PG 17 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EO5KD UT WOS:000396730900013 ER PT J AU Xu, BA Feng, TL Agne, MT Zhou, L Ruan, XL Snyder, GJ Wu, Y AF Xu, Biao Feng, Tianli Agne, Matthias T. Zhou, Lin Ruan, Xiulin Snyder, G. Jeffery Wu, Yue TI Highly Porous Thermoelectric Nanocomposites with Low Thermal Conductivity and High Figure of Merit from Large-Scale Solution-Synthesized Bi2Te2.5Se0.5 Hollow Nanostructures SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE hollow nanostructures; Kirkendall effect; porous nanocomposites; thermal conductivity; thermoelectric materials ID FACILE SYNTHESIS; NANOCRYSTALS; SPHERES; NANOSPHERES; PERFORMANCE; FABRICATION; CONVERSION; STORAGE; BI2TE3; ALLOYS AB To enhance the performance of thermoelectric materials and enable access to their widespread applications, it is beneficial yet challenging to synthesize hollow nanostructures in large quantities, with high porosity, low thermal conductivity (kappa) and excellent figure of merit (z T). Herein we report a scalable (ca. 11.0 g per batch) and low-temperature colloidal processing route for Bi2Te2.5Se0.5 hollow nanostructures. They are sintered into porous, bulk nanocomposites (phi 10 mm x h 10 mm) with low kappa (0.48 W m(-1) K-1) and the highest zT (1.18) among state-of-the-art Bi2Te3-xSex materilas. Additional benefits of the unprecedented low relative density (68-77%) are the large demand reduction of raw materials and the improved portability. This method can be adopted to fabricate other porous phase-transition and thermoelectric chalcogenide materials and will pave the way for the implementation of hollow nanostructures in other fields. C1 [Xu, Biao; Wu, Yue] Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Feng, Tianli; Ruan, Xiulin] Purdue Univ, Dept Mech Engn, W Lafayette, IN 47907 USA. [Agne, Matthias T.; Snyder, G. Jeffery] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Xu, Biao; Zhou, Lin; Wu, Yue] US DOE, Ames Lab, Ames, IA 50011 USA. RP Wu, Y (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA. EM yuewu@iastate.edu FU Office of Naval Research [N00014-16-1-2066]; Defense Advanced Research Projects Agency (DARPA) [HR0011-15-2-0037]; Solid-State Solar-Thermal Energy Conversion Centre (S3TEC); Energy Frontier Research Centre - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0001299]; Materials Sciences Division of the Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-07CH11358] FX B.X. and Y.W. gratefully thank for support from the Office of Naval Research, award number N00014-16-1-2066. T.L.F. and X.L.R. acknowledge the Defense Advanced Research Projects Agency (DARPA), award number HR0011-15-2-0037. M.T.A. and J.G.S. would like to acknowledge funding from the Solid-State Solar-Thermal Energy Conversion Centre (S3TEC), an Energy Frontier Research Centre funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award number DE-SC0001299. The TEM work (L.Z.) was performed at the Ames Laboratory under contract number DE-AC02-07CH11358 which is supported by the Materials Sciences Division of the Office of Basic Energy Sciences of the U.S. Department of Energy. NR 38 TC 0 Z9 0 U1 13 U2 13 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 MAR 20 PY 2017 VL 56 IS 13 BP 3546 EP 3551 DI 10.1002/ange.201612041 PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA EP4GR UT WOS:000397339400017 PM 28079961 ER PT J AU Chavez, DE Parrish, DA Mitchell, L Imler, GH AF Chavez, David E. Parrish, Damon A. Mitchell, Lauren Imler, Greg H. TI Azido and Tetrazolo 1,2,4,5-Tetrazine N-Oxides SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE 1,2,4,5-tetrazine; azides; energetic materials; N-oxides; tetrazole ID PERFORMANCE ENERGETIC MATERIALS; ELEMENTAL FLUORINE; COMPLEXES; EXPLOSIVES; COMPOUND; DENSITY; ANION AB This study presents the synthesis and characterization of the oxidation products of 3,6-diazido-1,2,4,5-tetrazine (1) and 6-amino-[1,5-b]tetrazolo-1,2,4,5-tetrazine (2). 3,6-Diazido-1,2,4,5-tetrazine-1,4-dioxide was produced from oxidation with peroxytrifluoroacetic acid, and more effectively using hypofluorous acid, and 2 can be oxidized to two different products, 6-amino-[1,5-b] tetrazolo-1,2,4,5-tetrazine mono-N-oxide and di-N-oxide. These N-oxide compounds display promising performance properties as energetic materials. C1 [Chavez, David E.] Los Alamos Natl Lab, Explos Sci & Shock Phys, Los Angeles, NM 87545 USA. [Parrish, Damon A.; Imler, Greg H.] Naval Res Lab, Struct Matter Lab, 4555 Overlook Ave, Washington, DC 20375 USA. [Mitchell, Lauren] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA. RP Chavez, DE (reprint author), Los Alamos Natl Lab, Explos Sci & Shock Phys, Los Angeles, NM 87545 USA. EM dechavez@lanl.gov FU U.S. Department of Energy [DE-AC52-06NA25396]; Office of Naval Research [N00014-15-WX-0-0149] FX We would like to thank the Joint Munitions Technology Development Program and The Laboratory Directed Research and Development Program for funding this work. Los Alamos National Laboratory is operated by Los Alamos National Security (LANS, LLC) under contract No. DE-AC52-06NA25396 for the U.S. Department of Energy. We also thank the Office of Naval Research (Award No. N00014-15-WX-0-0149) for funding this work. We would like to thank Stephanie Hagelberg (elemental analysis) for characterization, and Hongzhao Tian and Mary Sandstrom for thermal analysis and sensitivity testing. NR 42 TC 1 Z9 1 U1 3 U2 3 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 MAR 20 PY 2017 VL 56 IS 13 BP 3575 EP 3578 DI 10.1002/ange.201612496 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EP4GR UT WOS:000397339400023 PM 28230299 ER PT J AU Dubois, M Shi, CZ Zhu, XF Wang, Y Zhang, X AF Dubois, Marc Shi, Chengzhi Zhu, Xuefeng Wang, Yuan Zhang, Xiang TI Observation of acoustic Dirac-like cone and double zero refractive index SO NATURE COMMUNICATIONS LA English DT Article ID METAMATERIALS; METASURFACE; REALIZATION; RESONANCES; SOUND AB Zero index materials where sound propagates without phase variation, holds a great potential for wavefront and dispersion engineering. Recently explored electromagnetic double zero index metamaterials consist of periodic scatterers whose refractive index is significantly larger than that of the surrounding medium. This requirement is fundamentally challenging for airborne acoustics because the sound speed (inversely proportional to the refractive index) in air is among the slowest. Here, we report the first experimental realization of an impedance matched acoustic double zero refractive index metamaterial induced by a Dirac-like cone at the Brillouin zone centre. This is achieved in a two-dimensional waveguide with periodically varying air channel that modulates the effective phase velocity of a high-order waveguide mode. Using such a zero-index medium, we demonstrated acoustic wave collimation emitted from a point source. For the first time, we experimentally confirm the existence of the Dirac-like cone at the Brillouin zone centre. C1 [Dubois, Marc; Shi, Chengzhi; Zhu, Xuefeng; Wang, Yuan; Zhang, Xiang] Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, 3112 Etcheverry Hall, Berkeley, CA 94720 USA. [Zhang, Xiang] Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Zhang, X (reprint author), Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, 3112 Etcheverry Hall, Berkeley, CA 94720 USA.; Zhang, X (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM xiang@berkeley.edu RI Wang, Yuan/F-7211-2011 FU Office of Naval Research (ONR) MURI program [N00014-13-1-0631] FX This research was supported by the Office of Naval Research (ONR) MURI program under grant no. N00014-13-1-0631. NR 38 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 MAR 20 PY 2017 VL 8 AR 14871 DI 10.1038/ncomms14871 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO4NK UT WOS:000396671400001 PM 28317927 ER PT J AU Chiravalle, VP Morgan, NR AF Chiravalle, V. P. Morgan, N. R. TI A 3D finite element ALE method using an approximate Riemann solution SO INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS LA English DT Article; Proceedings Paper CT MultiMat Conference CY SEP 07-11, 2015 CL Wurzburg, GERMANY DE ALE; finite element method; approximate Riemann solution ID LAGRANGIAN HYDRODYNAMICS SCHEME; CELL-CENTERED HYDRODYNAMICS; COMPRESSIBLE FLOW PROBLEMS; ARTIFICIAL VISCOSITY; UNSTRUCTURED MESHES; EULERIAN METHOD; SYSTEMS; CONSERVATION; DISSIPATION; ALGORITHM AB Arbitrary Lagrangian-Eulerian finite volume methods that solve a multidimensional Riemann-like problem at the cell center in a staggered grid hydrodynamic (SGH) arrangement have been proposed. This research proposes a new 3D finite element arbitrary Lagrangian-Eulerian SGH method that incorporates a multidimensional Riemann-like problem. Two different Riemann jump relations are investigated. A new limiting method that greatly improves the accuracy of the SGH method on isentropic flows is investigated. A remap method that improves upon a well-known mesh relaxation and remapping technique in order to ensure total energy conservation during the remap is also presented. Numerical details and test problem results are presented. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Chiravalle, V. P.; Morgan, N. R.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. RP Chiravalle, VP (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. EM chiravle@lanl.gov FU Los Alamos National Laboratory ASC program FX We wish to acknowledge the support of the Los Alamos National Laboratory ASC program. The Los Alamos unlimited release number is LA-UR-16-20312. NR 40 TC 0 Z9 0 U1 3 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0271-2091 EI 1097-0363 J9 INT J NUMER METH FL JI Int. J. Numer. Methods Fluids PD MAR 20 PY 2017 VL 83 IS 8 BP 642 EP 663 DI 10.1002/fld.4284 PG 22 WC Computer Science, Interdisciplinary Applications; Mathematics, Interdisciplinary Applications; Mechanics; Physics, Fluids & Plasmas SC Computer Science; Mathematics; Mechanics; Physics GA EL2NA UT WOS:000394455200002 ER PT J AU Cate, JHD AF Cate, Jamie H. D. TI Human eIF3: from 'bIoboIogy' to biological insight SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES LA English DT Review DE translation initiation; eIF3; mediator; IRES; eIF4E; eIF3d ID INITIATION-FACTOR 3; EUKARYOTIC TRANSLATION INITIATION; MAMMALIAN PROTEIN-SYNTHESIS; MESSENGER-RNA TRANSLATION; SMALL RIBOSOMAL-SUBUNITS; PROTEASOME REGULATORY PARTICLE; 43S PREINITIATION COMPLEX; CAP-BINDING-PROTEIN; HEPATITIS-C-VIRUS; 26S PROTEASOME AB Translation in eukaryotes is highly regulated during initiation, a process impacted by numerous readouts of a cell's state. There are many cases in which cellular messenger RNAs likely do not follow the canonical 'scanning' mechanism of translation initiation, but the molecular mechanisms underlying these pathways are still being uncovered. Some RNA viruses such as the hepatitis C virus use highly structured RNA elements termed internal ribosome entry sites (IRESs) that commandeer eukaryotic translation initiation, by using specific interactions with the general eukaryotic translation initiation factor eIF3. Here, I present evidence that, in addition to its general role in translation, eIF3 in humans and likely in all multicellular eukaryotes also acts as a translational activator or repressor by binding RNA structures in the 5'-untranslated regions of specific mRNAs, analogous to the role of the mediator complex in transcription. Furthermore, eIF3 in multicellular eukaryotes also harbours a 5' 7-methylguanosine cap-binding subunit-eIF3d-which replaces the general cap-binding initiation factor eIF4E in the translation of select mRNAs. Based on results from cell biological, biochemical and structural studies of eIF3, it is likely that human translation initiation proceeds through dozens of different molecular pathways, the vast majority of which remain to be explored. This article is part of the themed issue 'Perspectives on the ribosome'. C1 [Cate, Jamie H. D.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Cate, Jamie H. D.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Cate, Jamie H. D.] Lawrence Berkeley Natl Lab, Div Mol Biophys & Integrated Bioimaging, Berkeley, CA 94720 USA. RP Cate, JHD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Cate, JHD (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.; Cate, JHD (reprint author), Lawrence Berkeley Natl Lab, Div Mol Biophys & Integrated Bioimaging, Berkeley, CA 94720 USA. EM jcate@lbl.gov OI Cate, Jamie/0000-0001-5965-7902 FU NIH [P50-GM102706] FX This work was supported by funding from the NIH, grant no. P50-GM102706. NR 106 TC 1 Z9 1 U1 6 U2 6 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 0962-8436 EI 1471-2970 J9 PHILOS T R SOC B JI Philos. Trans. R. Soc. B-Biol. Sci. PD MAR 19 PY 2017 VL 372 IS 1716 AR 20160176 DI 10.1098/rstb.2016.0176 PG 9 WC Biology SC Life Sciences & Biomedicine - Other Topics GA EJ7LQ UT WOS:000393403600001 ER PT J AU Robinson, LR Holbrook, JR Bitsko, RH Hartwig, SA Kaminski, JW Ghandour, RM Peacock, G Heggs, A Boyle, CA AF Robinson, Lara R. Holbrook, Joseph R. Bitsko, Rebecca H. Hartwig, Sophie A. Kaminski, Jennifer W. Ghandour, Reem M. Peacock, Georgina Heggs, Akilah Boyle, Coleen A. TI Differences in Health Care, Family, and Community Factors Associated with Mental, Behavioral, and Developmental Disorders Among Children Aged 2-8 Years in Rural and Urban Areas - United States, 2011-2012 SO MMWR SURVEILLANCE SUMMARIES LA English DT Article ID RESIDENCE; NEEDS AB Problem/Condition: Mental, behavioral, and developmental disorders (MBDDs) begin in early childhood and often affect lifelong health and well-being. Persons who live in rural areas report more health-related disparities than those in urban areas, including poorer health, more health risk behaviors, and less access to health resources. Reporting Period: 2011-2012. Description of System: The National Survey of Children's Health (NSCH) is a cross-sectional, random-digit dial telephone survey of parents or guardians that collects information on noninstitutionalized children aged <18 years in the United States. Interviews included indicators of health and well-being, health care access, and family and community characteristics. Using data from the 2011-2012 NSCH, this report examines variations in health care, family, and community factors among children aged 2-8 years with and without MBDDs in rural and urban settings. Restricting the data to U.S. children aged 2-8 years with valid responses for child age and sex, each MBDD, and zip code resulted in an analytic sample of 34,535 children; MBDD diagnosis was determined by parent report and was not validated with health care providers or medical records. Results: A higher percentage of all children in small rural and large rural areas compared with all children in urban areas had parents who reported experiencing financial difficulties (i.e., difficulties meeting basic needs such as food and housing). Children in all rural areas more often lacked amenities and lived in a neighborhood in poor condition. However, a lower percentage of children in small rural and isolated areas had parents who reported living in an unsafe neighborhood, and children in isolated areas less often lived in a neighborhood lacking social support, less often lacked a medical home, and less often had a parent with fair or poor mental health. Across rural subtypes, approximately one in six young children had a parent-reported MBDD diagnosis. A higher prevalence was found among children in small rural areas (18.6%) than in urban areas (15.2%). In urban and the majority of rural subtypes, children with an MBDD more often lacked a medical home, had a parent with poor mental health, lived in families with financial difficulties, and lived in a neighborhood lacking physical and social resources than children without an MBDD within each of those community types. Only in urban areas did a higher percentage of children with MBDDs lack health insurance than children without MBDDs. After adjusting for race/ethnicity and poverty among children with MBDDs, those in rural areas more often had a parent with poor mental health and lived in resource-low neighborhoods than those in urban areas. Interpretation: Certain health care, family, and community disparities were more often reported among children with MBDDS than among children without MBDDs in rural and urban areas. Public Health Action: Collaboration involving health care, family, and community services and systems can be used to address fragmented services and supports for children with MBDDs, regardless ofwhether they live in urban or rural areas. However, addressing differences in health care, family, and community factors and leveraging community strengths among children who live in rural areas present opportunities to promote health among children in rural communities. C1 [Robinson, Lara R.; Holbrook, Joseph R.; Bitsko, Rebecca H.; Hartwig, Sophie A.; Kaminski, Jennifer W.; Peacock, Georgina; Heggs, Akilah] CDC, Div Human Dev & Disabil, Natl Ctr Birth Defects & Dev Disabil, Atlanta, GA 30333 USA. [Hartwig, Sophie A.; Heggs, Akilah] CDC, Oak Ridge Inst Sci & Educ, Res Participat Programs, Oak Ridge, TN USA. [Ghandour, Reem M.] Hlth Resources & Serv Adm, Off Epidemiol & Res, Maternal & Child Hlth Bur, Rockville, MD USA. [Boyle, Coleen A.] CDC, Natl Ctr Birth Defects & Dev Disabil, Atlanta, GA 30333 USA. RP Robinson, LR (reprint author), CDC, Natl Ctr Birth Defects & Dev Disabil, Atlanta, GA 30333 USA. EM lpr0@cdc.gov NR 19 TC 1 Z9 1 U1 0 U2 0 PU CENTERS DISEASE CONTROL PI ATLANTA PA 1600 CLIFTON RD, ATLANTA, GA 30333 USA SN 1545-8636 J9 MMWR SURVEILL SUMM JI MMWR Surv. Summ. PD MAR 17 PY 2017 VL 66 IS 8 BP 3 EP 13 PG 11 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA EP0KE UT WOS:000397075400001 ER PT J AU Johnston, DC AF Johnston, David C. TI Influence of uniaxial single-ion anisotropy on the magnetic and thermal properties of Heisenberg antiferromagnets within unified molecular field theory SO PHYSICAL REVIEW B LA English DT Article ID CRYSTAL; SUSCEPTIBILITIES; RESONANCE; FEF2 AB The influence of uniaxial single-ion anisotropy -DSz2 on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT) [Phys. Rev. B 91, 064427 (2015)], where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D > 0) in applied field H-z = 0 are calculated versus D and temperature T, including the ordered moment mu, the Neel temperature T-N, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities chi(vertical bar vertical bar) and chi(perpendicular to) in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin mu(z)(H-z, D, T) is found, and the critical field H-c(D, T) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties T-N(D) and mu(D, T). The high-field mu(z) (H-z, D, T) is determined, together with the associated spin-flop field H-SF(D, T) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which H-z - T phase diagrams are constructed. For f(J) = -1 and -0.75, where f(J) = theta(pJ) /T-NJ and theta(pJ) and T-NJ are the Weiss temperature in the Curie-Weiss law and the Neel temperature due to exchange interactions alone, respectively, phase diagrams in the H-z - T plane similar to previous results are obtained. However, for f(J) = 0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite H-z and T. Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility chi(perpendicular to)(D, T), the associated effective torque at low fields arising from the -DSz2 term in the Hamiltonian, the high-field perpendicular magnetization mu(perpendicular to) and the perpendicular critical field H-c perpendicular to at which the second-order AFM to PM phase transition occurs. In addition to the above results for D > 0, the T-N(D) and ordered moment mu(T, D) for collinear AFM ordering along the x axis with D < 0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with -DSz2 uniaxial anisotropy with either sign of D, Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given. C1 [Johnston, David C.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Johnston, David C.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Johnston, DC (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA.; Johnston, DC (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. FU U.S. Department of Energy, Office of Basic Energy Sciences, Division ofMaterials Sciences and Engineering FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division ofMaterials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. NR 29 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 MAR 17 PY 2017 VL 95 IS 9 AR 094421 DI 10.1103/PhysRevB.95.094421 PG 30 WC Physics, Condensed Matter SC Physics GA EO0ZW UT WOS:000396428300001 ER PT J AU Almasi, GA Pisarski, RD Skokov, VV AF Almasi, Gabor A. Pisarski, Robert D. Skokov, Vladimir V. TI Volume dependence of baryon number cumulants and their ratios SO PHYSICAL REVIEW D LA English DT Article ID QCD; POINT AB We explore the influence of finite-volume effects on cumulants of baryon/quark number fluctuations in a nonperturbative chiral model. In order to account for soft modes, we use the functional renormalization group in a finite volume, using a smooth regulator function in momentum space. We compare the results for a smooth regulator with those for a sharp (or Litim) regulator, and show that in a finite volume, the latter produces spurious artifacts. In a finite volume there are only apparent critical points, about which we compute the ratio of the fourth-to the second-order cumulant of quark number fluctuations. When the volume is sufficiently small the system has two apparent critical points; as the system size decreases, the location of the apparent critical point can move to higher temperature and lower chemical potential. C1 [Almasi, Gabor A.] GSI Darmstadt, Gesellschaft Schwerionenforsch, D-64291 Darmstadt, Germany. [Almasi, Gabor A.] Tech Univ Darmstadt, D-64289 Darmstadt, Germany. [Pisarski, Robert D.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Pisarski, Robert D.; Skokov, Vladimir V.] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. RP Almasi, GA (reprint author), GSI Darmstadt, Gesellschaft Schwerionenforsch, D-64291 Darmstadt, Germany.; Almasi, GA (reprint author), Tech Univ Darmstadt, D-64289 Darmstadt, Germany. FU U.S. Department of Energy [DE-SC0012704] FX We thank B. Friman, S. Rechenberger, K. Redlich, and S. Mukherjee for the useful discussions. We are grateful to A. Bzdak for the comments and suggestions. R.D.P. thanks the U.S. Department of Energy for support under Contract No. DE-SC0012704. 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 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD MAR 17 PY 2017 VL 95 IS 5 AR 056015 DI 10.1103/PhysRevD.95.056015 PG 11 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EO4ZR UT WOS:000396703300006 ER PT J AU Aji, LBB Wallace, JB Kucheyev, SO AF Aji, L. B. Bayu Wallace, J. B. Kucheyev, S. O. TI Effects of collision cascade density on radiation defect dynamics in 3C-SiC SO SCIENTIFIC REPORTS LA English DT Article ID SILICON-CARBIDE; TEMPERATURE-DEPENDENCE; INDUCED AMORPHIZATION; ENERGY; CERAMICS; DAMAGE AB Effects of the collision cascade density on radiation damage in SiC remain poorly understood. Here, we study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 degrees C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. We find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. These results demonstrate clearly (and quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC. C1 [Aji, L. B. Bayu; Wallace, J. B.; Kucheyev, S. O.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Wallace, J. B.] Texas A&M Univ, Dept Nucl Engn, College Stn, TX 77843 USA. RP Aji, LBB (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM bayuaji1@llnl.gov FU Nuclear Energy Enabling Technology (NEET) Program of the U.S. DOE; Office of Nuclear Energy; U.S. DOE by LLNL [DE-AC5207NA27344] FX This work was funded by the Nuclear Energy Enabling Technology (NEET) Program of the U.S. DOE, Office of Nuclear Energy and performed under the auspices of the U.S. DOE by LLNL under Contract DE-AC5207NA27344. We acknowledge Dr. A. A. Martin for stimulating discussions and help with data processing. J.B.W. would like to acknowledge the LGSP for funding. NR 35 TC 0 Z9 0 U1 0 U2 0 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 MAR 17 PY 2017 VL 7 AR 44703 DI 10.1038/srep44703 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO9BP UT WOS:000396984500001 ER PT J AU Dutta, A Eckelmann, B Adhikari, S Ahmed, KM Sengupta, S Pandey, A Hegde, PM Tsai, MS Tainer, JA Weinfeld, M Hegde, ML Mitra, S AF Dutta, Arijit Eckelmann, Bradley Adhikari, Sanjay Ahmed, Kazi Mokim Sengupta, Shiladitya Pandey, Arvind Hegde, Pavana M. Tsai, Miaw-Sheue Tainer, John A. Weinfeld, Michael Hegde, Muralidhar L. Mitra, Sankar TI Microhomology-mediated end joining is activated in irradiated human cells due to phosphorylation-dependent formation of the XRCC1 repair complex SO NUCLEIC ACIDS RESEARCH LA English DT Article ID DOUBLE-STRAND-BREAKS; BASE EXCISION-REPAIR; CROSS-COMPLEMENTING PROTEIN-1; HUMAN POLYNUCLEOTIDE KINASE; DNA-DAMAGE RESPONSE; HOMOLOGOUS-RECOMBINATION; IONIZING-RADIATION; LIGASE-III; REPLICATION PROTEINS; ESCHERICHIA-COLI AB Microhomology-mediated end joining (MMEJ), an error-prone pathway for DNA double-strand break (DSB) repair, is implicated in genomic rearrangement and oncogenic transformation; however, its contribution to repair of radiation-induced DSBs has not been characterized. We used recircularization of a linearized plasmid with 3'-P-blocked termini, mimicking those at X-ray-induced strand breaks, to recapitulate DSB repair via MMEJ or nonhomologous end-joining (NHEJ). Sequence analysis of the circularized plasmids allowedmeasurement of relative activity of MMEJ versus NHEJ. While we predictably observed NHEJ to be the predominant pathway for DSB repair in our assay, MMEJ was significantly enhanced in preirradiated cells, independent of their radiation-induced arrest in the G2/M phase. MMEJ activation was dependent on XRCC1 phosphorylation by casein kinase 2 (CK2), enhancing XRCC1' s interaction with the end resection enzymes MRE11 and CtIP. Both endonuclease and exonuclease activities of MRE11 were required for MMEJ, as has been observed for homology-directed DSB repair (HDR). Furthermore, the XRCC1 co-immunoprecipitate complex (IP) displayed MMEJ activity in vitro, which was significantly elevated after irradiation. Our studies thus suggest that radiation-mediated enhancement of MMEJ in cells surviving radiation therapy may contribute to their radioresistance and could be therapeutically targeted. C1 [Dutta, Arijit; Eckelmann, Bradley; Ahmed, Kazi Mokim; Sengupta, Shiladitya; Pandey, Arvind; Hegde, Pavana M.; Hegde, Muralidhar L.; Mitra, Sankar] Houston Methodist Res Inst, Dept Radiat Oncol, Houston, TX 77030 USA. [Dutta, Arijit; Mitra, Sankar] UTMB, Dept Biochem & Mol Biol, Galveston, TX 77555 USA. [Eckelmann, Bradley; Mitra, Sankar] Texas A&M Hlth Sci Ctr, Coll Med, Bryan, TX 77807 USA. [Adhikari, Sanjay] EntroGen Inc, Woodland Hills, CA 91367 USA. [Sengupta, Shiladitya; Hegde, Muralidhar L.; Mitra, Sankar] Weill Cornell Med Coll, New York, NY 10065 USA. [Tsai, Miaw-Sheue; Tainer, John A.] LBNL, Dept Cell & Mol Biol, Berkeley, CA 94720 USA. [Tainer, John A.] Univ Texas MD Anderson Canc Ctr, Dept Mol & Cellular Oncol, Houston, TX 77030 USA. [Weinfeld, Michael] Univ Alberta, Cross Canc Inst, Dept Oncol, Edmonton, AB T6G 1Z2, Canada. [Hegde, Muralidhar L.] Houston Methodist Neurol Inst, Houston, TX 77030 USA. RP Mitra, S (reprint author), Houston Methodist Res Inst, Dept Radiat Oncol, Houston, TX 77030 USA.; Mitra, S (reprint author), UTMB, Dept Biochem & Mol Biol, Galveston, TX 77555 USA.; Mitra, S (reprint author), Texas A&M Hlth Sci Ctr, Coll Med, Bryan, TX 77807 USA.; Mitra, S (reprint author), Weill Cornell Med Coll, New York, NY 10065 USA. EM smitra2@houstonmethodist.org FU USPHS [R01 CA158910, R01 GM105090, R01 NS088645, P01 CA92548, R01 CA117638]; Robert A Welch Chemistry Chair, Cancer Prevention and Research Institute of Texas; University of Texas System Science and Technology Acquisition and Retention Program; National Space Biomedical Research Institute [NCC 9-58]; Biochemistry & Molecular Biology Graduate Program at UTMB, Galveston, TX FX The work was supported in part by USPHS grants R01 CA158910, and R01 GM105090 (to S. M.), R01 NS088645 (to M. L. H.), P01 CA92548 (to J. A. T. and S. M.), R01 CA117638, and also Robert A Welch Chemistry Chair, Cancer Prevention and Research Institute of Texas, and University of Texas System Science and Technology Acquisition and Retention Program (to J. A. T.), National Space Biomedical Research Institute NCC 9-58 (to B. E.), and Biochemistry & Molecular Biology Graduate Program at UTMB, Galveston, TX (to A. D.). NR 72 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD MAR 17 PY 2017 VL 45 IS 5 BP 2585 EP 2599 DI 10.1093/nar/gkw1262 PG 15 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EP3MO UT WOS:000397286600036 ER PT J AU Mukai, T Vargas-Rodriguez, O Englert, M Tripp, HJ Ivanova, NN Rubin, EM Kyrpides, NC Soll, D AF Mukai, Takahito Vargas-Rodriguez, Oscar Englert, Markus Tripp, H. James Ivanova, Natalia N. Rubin, Edward M. Kyrpides, Nikos C. Soell, Dieter TI Transfer RNAs with novel cloverleaf structures SO NUCLEIC ACIDS RESEARCH LA English DT Article ID SELENOCYSTEINE TRANSFER-RNA; 9/4 SECONDARY STRUCTURE; ESCHERICHIA-COLI; AMINO-ACIDS; SP-NOV.; IDENTITY; CODON; AMINOACYLATION; SYNTHETASES; SPECIFICITY AB We report the identification of novel tRNA species with 12-base pair amino-acid acceptor branches composed of longer acceptor stem and shorter T-stem. While canonical tRNAs have a 7/5 configuration of the branch, the novel tRNAs have either 8/4 or 9/3 structure. They were found during the search for selenocysteine tRNAs in terabytes of genome, metagenome and metatranscriptome sequences. Certain bacteria and their phages employ the 8/4 structure for serine and histidine tRNAs, while minor cysteine and selenocysteine tRNA species may have a modified 8/4 structure with one bulge nucleotide. In Acidobacteria, tRNAs with 8/4 and 9/3 structures may function as missense and nonsense suppressor tRNAs and/or regulatory non-coding RNAs. In delta-proteobacteria, an additional cysteine tRNA with an 8/4 structure mimics selenocysteine tRNA and may function as opal suppressor. We examined the potential translation function of suppressor tRNA species in Escherichia coli; tRNAs with 8/4 or 9/3 structures efficiently inserted serine, alanine and cysteine in response to stop and sense codons, depending on the identity element and anticodon sequence of the tRNA. These findings expand our view of how tRNA, and possibly the genetic code, is diversified in nature. C1 [Mukai, Takahito; Vargas-Rodriguez, Oscar; Englert, Markus; Soell, Dieter] Dept Mol Biophys & Biochem, New Haven, CT 06520 USA. [Tripp, H. James; Ivanova, Natalia N.; Rubin, Edward M.; Kyrpides, Nikos C.] Dept Energy Joint Genome Inst DOE JGI, Walnut Creek, CA 94598 USA. [Soell, Dieter] Yale Univ, Dept Chem, New Haven, CT 06520 USA. RP Soll, D (reprint author), Dept Mol Biophys & Biochem, New Haven, CT 06520 USA.; Soll, D (reprint author), Yale Univ, Dept Chem, New Haven, CT 06520 USA. EM dieter.soll@yale.edu FU National Institute for General Medical Sciences [GM22854]; Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences of the Department of Energy [DE-FG02-98ER20311]; U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [AC02-05CH11231] FX National Institute for General Medical Sciences [GM22854 to D.S.]; Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences of the Department of Energy [DE-FG02-98ER20311 to D.S.]; the work conducted by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [Contract No. DE-AC02-05CH11231]. Funding for open access charge: NIGMS [GM22854 to D. S.]. NR 51 TC 1 Z9 1 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD MAR 17 PY 2017 VL 45 IS 5 BP 2776 EP 2785 DI 10.1093/nar/gkw898 PG 10 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EP3MO UT WOS:000397286600050 ER PT J AU Lan, S Ren, Y Wei, XY Wang, B Gilbert, EP Shibayama, T Watanabe, S Ohnuma, M Wang, XL AF Lan, S. Ren, Y. Wei, X. Y. Wang, B. Gilbert, E. P. Shibayama, T. Watanabe, S. Ohnuma, M. Wang, X. -L. TI Hidden amorphous phase and reentrant supercooled liquid in Pd-Ni-P metallic glasses SO NATURE COMMUNICATIONS LA English DT Article ID FORMING ABILITY; SYNCHROTRON-RADIATION; THERMAL-STABILITY; TRANSITION; ALLOYS; FE; SEPARATION; NANOCRYSTALLIZATION; TEMPERATURE; PLASTICITY AB An anomaly in differential scanning calorimetry has been reported in a number of metallic glass materials in which a broad exothermal peak was observed between the glass and crystallization temperatures. The mystery surrounding this calorimetric anomaly is epitomized by four decades long studies of Pd-Ni-P metallic glasses, arguably the best glass-forming alloys. Here we show, using a suite of in situ experimental techniques, that Pd-Ni-P alloys have a hidden amorphous phase in the supercooled liquid region. The anomalous exothermal peak is the consequence of a polyamorphous phase transition between two supercooled liquids, involving a change in the packing of atomic clusters over medium-range length scales as large as 18 angstrom. With further temperature increase, the alloy reenters the supercooled liquid phase, which forms the room-temperature glass phase on quenching. The outcome of this study raises a possibility to manipulate the structure and hence the stability of metallic glasses through heat treatment. C1 [Lan, S.] Nanjing Univ Sci & Technol, Herbert Gleiter Inst Nanosci, 200 Xiaolingwei Ave, Nanjing 210094, Jiangsu, Peoples R China. [Lan, S.; Wei, X. Y.; Wang, B.; Wang, X. -L.] City Univ Hong Kong, Dept Phys & Mat Sci, 83 Tat Chee Ave, Hong Kong, Hong Kong, Peoples R China. [Ren, Y.] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Gilbert, E. P.] Australian Nucl Sci & Technol Org, Australian Ctr Neutron Scattering, Locked Bag 2001, Kirrawee Dc, NSW 2232, Australia. [Shibayama, T.; Watanabe, S.; Ohnuma, M.] Hokkaido Univ, Lab Quantum Beam Syst, Fac Engn, Div Quantum Beam Engn, Kita 13,Nishi 8, Sapporo, Hokkaido 0608628, Japan. [Wang, X. -L.] City Univ Hong Kong, Shenzhen Res Inst, 8 Yuexing 1st Rd,Shenzhen Hitech Ind Pk, Shenzhen 518057, Peoples R China. [Wang, X. -L.] City Univ Hong Kong, Ctr Adv Struct Mat, 83 Tat Chee Ave, Hong Kong, Hong Kong, Peoples R China. RP Wang, XL (reprint author), City Univ Hong Kong, Dept Phys & Mat Sci, 83 Tat Chee Ave, Hong Kong, Hong Kong, Peoples R China.; Wang, XL (reprint author), City Univ Hong Kong, Shenzhen Res Inst, 8 Yuexing 1st Rd,Shenzhen Hitech Ind Pk, Shenzhen 518057, Peoples R China.; Wang, XL (reprint author), City Univ Hong Kong, Ctr Adv Struct Mat, 83 Tat Chee Ave, Hong Kong, Hong Kong, Peoples R China. EM xlwang@cityu.edu.hk FU Croucher Foundation [CityU 9500020]; National Natural Science Foundation of China [51501090, 51520105001, 51571170]; Shenzhen Science and Technology Innovation Committee [R-IND8701]; Research Grants Council of Hong Kong Special Administrative Region (CityU) [9042212]; Fundamental Research Funds for the Central Universities [30915015103]; DOE Office of Science [DE-AC02-06CH11357] FX S.L. and X.-L.W. thank W. Bao for helpful discussions. This work was supported by the Croucher Foundation (Project No. CityU 9500020), the National Natural Science Foundation of China (Grant Nos 51501090, 51520105001 and 51571170), and the Shenzhen Science and Technology Innovation Committee (Grant No. R-IND8701). X.-L.W. acknowledges support by the Research Grants Council of Hong Kong Special Administrative Region (CityU Project No. 9042212). S.L. acknowledges support by the Fundamental Research Funds for the Central Universities (Grant No. 30915015103). This research used resource 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 acknowledge the support of the Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organization, in providing the neutron scattering research facilities used in this work. NR 50 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 MAR 17 PY 2017 VL 8 AR 14679 DI 10.1038/ncomms14679 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO0QF UT WOS:000396402300001 PM 28303882 ER PT J AU Raissig, MT Matos, JL Gil, MXA Kornfeld, A Bettadapur, A Abrash, E Allison, HR Badgley, G Vogel, JP Berry, JA Bergmann, DC AF Raissig, Michael T. Matos, Juliana L. Gil, M. Ximena Anleu Kornfeld, Ari Bettadapur, Akhila Abrash, Emily Allison, Hannah R. Badgley, Grayson Vogel, John P. Berry, Joseph A. Bergmann, Dominique C. TI Mobile MUTE specifies subsidiary cells to build physiologically improved grass stomata SO SCIENCE LA English DT Article ID DIFFERENTIATION; ARABIDOPSIS; DIVISION; PROTEIN; TRAFFICKING; ESTABLISH; EVOLUTION; MOVEMENT; MAIZE AB Plants optimize carbon assimilation while limiting water loss by adjusting stomatal aperture. In grasses, a developmental innovation-the addition of subsidiary cells (SCs) flanking two dumbbell-shaped guard cells (GCs)-is linked to improved stomatal physiology. Here, we identify a transcription factor necessary and sufficient for SC formation in the wheat relative Brachypodium distachyon. Unexpectedly, the transcription factor is an ortholog of the stomatal regulator AtMUTE, which defines GC precursor fate in Arabidopsis. The novel role of BdMUTE in specifying lateral SCs appears linked to its acquisition of cell-to-cell mobility in Brachypodium. Physiological analyses on SC-less plants experimentally support classic hypotheses that SCs permit greater stomatal responsiveness and larger range of pore apertures. Manipulation of SC formation and function in crops, therefore, may be an effective approach to enhance plant performance. C1 [Raissig, Michael T.; Matos, Juliana L.; Abrash, Emily; Allison, Hannah R.; Bergmann, Dominique C.] Stanford Univ, Dept Biol, 371 Serra Mall, Stanford, CA 94305 USA. [Gil, M. Ximena Anleu; Bettadapur, Akhila; Bergmann, Dominique C.] Stanford Univ, HHMI, 371 Serra Mall, Stanford, CA 94305 USA. [Kornfeld, Ari; Badgley, Grayson; Berry, Joseph A.] Carnegie Inst Sci, Dept Global Ecol, 260 Panama St, Stanford, CA 94305 USA. [Vogel, John P.] US Dept Energy Joint Genome Inst, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA. RP Raissig, MT; Bergmann, DC (reprint author), Stanford Univ, Dept Biol, 371 Serra Mall, Stanford, CA 94305 USA.; Bergmann, DC (reprint author), Stanford Univ, HHMI, 371 Serra Mall, Stanford, CA 94305 USA. EM raissig@stanford.edu; dbergmann@stanford.edu OI Raissig, Michael/0000-0003-3179-9372 FU Swiss National Science Foundation [P2ZHP3_151598]; Gordon and Betty Moore Foundation [GMBF2550.05]; Office of Science of the DOE [DE-AC02-05CH1123] FX This work is supported by Swiss National Science Foundation (P2ZHP3_151598 to M.T.R.) and through a grant from The Gordon and Betty Moore Foundation (GMBF2550.05) to the Life Science Research Foundation (to M.T.R.). The work conducted by the U.S. Department of Energy (DOE) Joint Genome Institute is supported no the Office of Science of the DOE under contract no. DE-AC02-05CH1123. E.A. was a NSF graduate research fellow and D.C.D. is a GBMF Investigator of the HHMI. Supplement contains additional data. NR 21 TC 0 Z9 0 U1 2 U2 2 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 0036-8075 EI 1095-9203 J9 SCIENCE JI Science PD MAR 17 PY 2017 VL 355 IS 6330 SI SI DI 10.1126/science.aal3254 PG 3 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN9WV UT WOS:000396351200046 ER PT J AU Leon, A Fiedler, A Blum, M Benkert, A Meyer, F Yang, WL Bar, M Scheiba, F Ehrenberg, H Weinhardt, L Heske, C AF Leon, Aline Fiedler, Andy Blum, Monika Benkert, Andreas Meyer, Frank Yang, Wanli Baer, Marcus Scheiba, Frieder Ehrenberg, Helmut Weinhardt, Lothar Heske, Clemens TI Valence Electronic Structure of Li2O2, Li2O, Li2CO3, and LiOH Probed by Soft X-ray Emission Spectroscopy SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID LI-O-2 BATTERIES; AB-INITIO; IN-SITU; OXYGEN REDUCTION; AIR BATTERIES; LITHIUM; ION; DIFFRACTION; CARBONATE; CHALLENGES AB The valence electronic structures of Li2CO3, Li2O, Li2O2, and LiOH were determined by soft X-ray emission spectroscopy (XES) at the oxygen K-edge. To ensure the collection of representative high-quality spectra, beam damage effects were characterized, and their influence on the spectral characteristics was minimized by limiting the exposure time (i.e., scanning the sample under the X-ray beam). We find that the spectral shapes of the four spectra are very compound-specific and allow an unambiguous speciation of these compounds. The emission lines are discussed and assigned based on published calculated oxygen-derived partial density of states. It is shown that the oxygen emission of Li2CO3, Li2O, Li2O2, and LiOH in the upper valence band is mainly related to the s- and p-like states of the carbonate anion CO32-, the p-like states of the oxide anion O2-, the p-like states of the peroxide anion O-2(2-), and the pi-like character of the OH- group, respectively. This work thus creates the basis for XES studies of the chemical reaction mechanism in energy storage devices involving these key compounds. C1 [Leon, Aline; Benkert, Andreas; Weinhardt, Lothar; Heske, Clemens] KIT, Inst Photon Sci & Synchrotron Radiat IPS, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany. [Fiedler, Andy; Scheiba, Frieder; Ehrenberg, Helmut] KIT, IAM, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany. [Blum, Monika; Weinhardt, Lothar; Heske, Clemens] UNLV, Dept Chem & Biochem, Las Vegas, NV 89154 USA. [Benkert, Andreas; Meyer, Frank] Univ Wurzburg, Expt Phys 7, D-97074 Wurzburg, Germany. [Yang, Wanli] Lawrence Berkeley Natl Lab, ALS, Berkeley, CA 94720 USA. [Baer, Marcus] Helmholtz Zentrum Berlin Mat & Energie GmbH HZB, Renewable Energy, Hahn Meitner Pl 1, D-14109 Berlin, Germany. [Baer, Marcus] Brandenburg Tech Univ Cottbus Senftenberg, Inst Phys & Chem, Pl Deutsch Einheit 1, D-03046 Cottbus, Germany. [Weinhardt, Lothar; Heske, Clemens] KIT, Inst Chem Technol & Polymer Chem ITCP, Engesserstr 18-20, D-76128 Karlsruhe, Germany. RP Leon, A (reprint author), KIT, Inst Photon Sci & Synchrotron Radiat IPS, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany. EM aline.leon@kit.edu FU German Research Foundation (DFG) [SCHE 1714/1-1]; Impuls- und Vernetzungsfonds of the Helmholtz Association [VH-NG-423]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We express our gratitude to Y. Duan (National Energy Technology Laboratory, USA) et al. and A. Hermann (The University of Edinburgh, UK) et al. for making their calculated data available. A. Leon gratefully acknowledges O. Fuhr for the crystal structure drawings as well as M. Haeming and A. Zimina for fruitful discussions. F. Scheiba and A. Fiedler kindly acknowledge the financial support of the German Research Foundation (DFG) in the project SCHE 1714/1-1. M. Bar thanks the Impuls- und Vernetzungsfonds of the Helmholtz Association for funding (VH-NG-423). 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 DE-AC02-05CH11231. NR 42 TC 0 Z9 0 U1 1 U2 1 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 MAR 16 PY 2017 VL 121 IS 10 BP 5460 EP 5466 DI 10.1021/acs.jpcc.6b11119 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EO8VZ UT WOS:000396969900002 ER PT J AU Bednarz, M Lapin, J McGillicuddy, R Pelzer, KM Engel, GS Griffin, GB AF Bednarz, Mateusz Lapin, Joel McGillicuddy, Ryan Pelzer, Kenley M. Engel, Gregory S. Griffin, Graham B. TI Modeling Ultrafast Exciton Migration within the Electron Donor Domains of Bulk Heterojunction Organic Photovoltaics SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID RANGE CHARGE SEPARATION; PLASTIC SOLAR-CELLS; CONJUGATED POLYMERS; ENERGY-TRANSFER; TRANSFER STATE; DISSOCIATION; COHERENCE; ACCEPTOR; ABSORPTION; TRANSPORT AB Recent experimental studies revealed that charge carriers harvested by bulk heterojunction organic photovoltaics can be collected on ultrafast time scales. To investigate ultrafast exciton mobility, we construct simple, nonatomistic models of a common polymeric electron donor material. We first explore the relationship between the magnitude of energetic noise in the model Hamiltonian and the spatial extent of resulting eigenstates. We then employ a quantum master equation approach to simulate migration of chromophore-localized initial excited states. Excitons initially localized on a single chromophore at the center of the model delocalize down polymer chains and across pi-stacked chromophores through a coherent, wavelike mechanism during the first few tens of femtoseconds. We explore the dependence of this coherent delocalization on coupling strength and on the magnitude of energetic noise. At longer times we observe continued migration toward a uniform population distribution that proceeds through an incoherent, diffusive mechanism. A series of simulations modeling exciton harvesting in domains of varying size demonstrates that smaller domains enhance ultrafast exciton harvesting yield. Our nonatomistic model falls short of quantitative accuracy but demonstrates that excitons are mobile within electron donor domains on ultrafast time scales and that coherent exciton transport can enhance ultrafast exciton harvesting. C1 [Bednarz, Mateusz; Lapin, Joel; Griffin, Graham B.] Depaul Univ, Dept Chem, 1110 West Belden Ave, Chicago, IL 60614 USA. [McGillicuddy, Ryan; Engel, Gregory S.] Univ Chicago, Dept Chem, James Franck Inst, Inst Biophys Dynam, Chicago, IL 60637 USA. [Pelzer, Kenley M.] Argonne Natl Lab, Div Mat Sci, 9700 Cass Ave, Argonne, IL 60439 USA. RP Griffin, GB (reprint author), Depaul Univ, Dept Chem, 1110 West Belden Ave, Chicago, IL 60614 USA. EM ggriffi6@depaul.edu FU DePaul University CSH FSRG program; Aneesur Rahman Named Fellowship of Argonne National Laboratory; Qatar National Research Foundation (QNRF) [NPRP X-107-010027] FX G.B.G. acknowledges support from the DePaul University CSH FSRG program. K.M.P. acknowledges support of the Aneesur Rahman Named Fellowship of Argonne National Laboratory. G.S.E. acknowledges funding research provided by Qatar National Research Foundation (QNRF), NPRP X-107-010027. NR 62 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 MAR 16 PY 2017 VL 121 IS 10 BP 5467 EP 5479 DI 10.1021/acs.jpcc.6b11332 PG 13 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EO8VZ UT WOS:000396969900003 ER PT J AU An, W Men, Y Wang, JG Liu, P AF An, Wei Men, Yong Wang, Jinguo Liu, Ping TI Interfacial and Alloying Effects on Activation of Ethanol from First-Principles SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID OXYGEN REDUCTION REACTION; AUGMENTED-WAVE METHOD; HYDROGEN-PRODUCTION; OXIDATION REACTION; OXIDIZING ETHANOL; ALKALINE-MEDIUM; H-2 PRODUCTION; RH CATALYSTS; BIO-ETHANOL; FUEL-CELLS AB We present a first-principles density-functional theory study of ethanol activation at oxide/Rh(111) interface and the alloying effect on mitigating carbon deposition, which are essential to direct ethanol fuel cell (DEFC) anode reaction and steam reforming of ethanol (SRE) reaction. Our calculated results show that charge can transfer from Rh(111) substrate to MO, chain (e.g., MoO3 and MnO2), or from MO, chain (e.g., MgO, SnO2, ZrO2, and TiO2) to Rh(111) substrate. The OH-binding strength is increased exponentially with M delta+ charge ranging from 1.4 to 2.2, which renders MnO2/ Rh(111) and MgO/Rh(111) interfaces weaker OH-binding, and thereby enhanced oxidizing functionality of OH* for promoting ethanol oxidation reaction (EOR) at DEFC anode. For efficient C-C bond breaking, a large number of Rh ensemble sizes are critically needed at the interface of MOX / Rh(111). We found that Rh1Au3 near surface alloy has the weakest C* and CO* binding, followed by Rh1Cu3 and Rh1Pd3 near surface alloys, while Rh(1)lr(3) and Rh1Ru3 surface alloys have C* and CO* binding strength similar to that of pure Rh metal. The general implication of this study is that by engineering alloyed structure of weakened C* and CO* binding complemented with metal oxides of weakened OH -binding, high-performance DEFC anode or SRE catalysts can be identified. C1 [An, Wei; Men, Yong; Wang, Jinguo] Shanghai Univ Engn Sci, Coll Chem & Chem Engn, Shanghai 201620, Peoples R China. [Liu, Ping] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP An, W (reprint author), Shanghai Univ Engn Sci, Coll Chem & Chem Engn, Shanghai 201620, Peoples R China.; Liu, P (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM weian@sues.edu.cn; pingliu3@bnl.gov FU National Natural Science Foundation of China [21673137]; Natural Science Foundation of Shanghai City [16ZR1413900]; Shanghai University of Engineering Science [nhrc-2015-01]; U.S. Department of Energy, Office of Basic Energy Sciences [DESC-00112704]; Office of Science of the U.S. DOE [DE-AC02-05CH11231] FX This work was supported by the National Natural Science Foundation of China (Grant 21673137), the "Innovation Action Program" from the Natural Science Foundation of Shanghai City (Grant 16ZR1413900), the internal fund from Shanghai University of Engineering Science (Grant nhrc-2015-01), and the U.S. Department of Energy, Office of Basic Energy Sciences, under contract DESC-00112704. The DFT calculations were performed on TianHe-1(A) at the National Supercomputer Center in Tianjin, China, and using computational resources at the Center for Functional Nanomaterials, 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 no. DE-AC02-05CH11231. NR 65 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 MAR 16 PY 2017 VL 121 IS 10 BP 5603 EP 5611 DI 10.1021/acs.jpcc.6b12720 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EO8VZ UT WOS:000396969900017 ER PT J AU Crane, CC Wang, F Li, J Tao, J Zhu, YM Chen, JY AF Crane, Cameron C. Wang, Feng Li, Jun Tao, Jing Zhu, Yimei Chen, Jingyi TI Synthesis of Copper-Silica Core-Shell Nanostructures with Sharp and Stable Localized Surface Plasmon Resonance SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID OPTICAL-PROPERTIES; GOLD NANORODS; SILVER NANOPARTICLES; METAL NANOPARTICLES; SEEDED GROWTH; SHAPE; NANOMATERIALS; BIOMEDICINE; ABSORPTION; PARTICLES AB Copper nanoparticles exhibit intense and sharp localized surface plasmon resonance (LSPR) in the visible region; however, the LSPR peaks become weak and broad when exposed to air due to the oxidation of Cu. In this work, the Cu nanoparticles are successfully encapsulated in SiO2 by employing trioctyl-n-phosphine (TOP)-capped Cu nano particles for the sol gel reaction, yielding an aqueous Cu-SiO2 core-shell suspension with stable and well-preserved LSPR properties of the Cu cores. With the TOP capping, the oxidation of the Cu cores in the micro emulsion was significantly reduced, thus allowing the Cu cores to sustain the sol-gel process used for coating the SiO2 protection layer. It was found that the self-assembled TOP-capped Cu nanoparticles were spontaneously disassembled during the sol-gel reaction, thus recovering the LSPR of individual particles. During the disassembling progress, the extinction spectrum of the nanocube agglomerates evolved from a broad extinction profile to a narrow and sharp peak. For a mixture of nanocubes and nanorods, the spectra evolved to two distinct peaks during the dissembling process. The observed spectra match well with the numerical simulations. These Cu-SiO2 core-shell nanoparticles with sharp and stable LSPR may greatly expand the utilization of Cu nanoparticles in aqueous environments. C1 [Crane, Cameron C.; Wang, Feng; Chen, Jingyi] Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA. [Li, Jun; Tao, Jing; Zhu, Yimei] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Chen, JY (reprint author), Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA. EM chenj@uark.edu FU National Science Foundation [NSF CMMI 1563227]; NSF EPSCoR [IIA 1457888]; U.S. DOE BES; Materials Sciences and Engineering Division; DOE Early Career Research Program [DE-SC0012704] FX This work was funded by the National Science Foundation (NSF CMMI 1563227). We are thankful for the support of the infrastructure by the grant NSF EPSCoR IIA 1457888. The work done at Brookhaven National Laboratory is sponsored by the U.S. DOE BES, by the Materials Sciences and Engineering Division for JT and YMZ, and DOE Early Career Research Program for JL, under Contract DE-SC0012704. 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 MAR 16 PY 2017 VL 121 IS 10 BP 5684 EP 5692 DI 10.1021/acs.jpcc.6b11891 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EO8VZ UT WOS:000396969900026 ER PT J AU Dreger, ZA Stash, AI Yu, ZG Chen, YS Tao, YC AF Dreger, Zbigniew A. Stash, Adam I. Yu, Zhi-Gang Chen, Yu-Sheng Tao, Yuchuan TI High-Pressure Structural Response of an Insensitive Energetic Crystal: Dihydroxylammonium 5,5 '-Bistetrazole-1,1 '-diolate (TKX-50) SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID NEGATIVE LINEAR COMPRESSIBILITY; RAMAN-SPECTROSCOPY; SINGLE-CRYSTALS; 1,1-DIAMINO-2,2-DINITROETHENE; MONOHYDRATE; STABILITY AB The structural response of a novel, insensitive energetic crystal-dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) was examined under high pressure. Using synchrotron single-crystal X-ray diffraction measurements, details of molecular, intermolecular, and crystal changes were determined to similar to 10 GPa to understand its structural stability. The experimental results showed that TKX-50 exhibits highly anisotropic compression and significantly lower volume compressibility than currently known energetic crystals. These results are found to be in general agreement with our previous predictions from the DFT calculations. Additionally, the experimental data revealed anomalous compression-an expansion of the unit cell along the a axis (negative linear compressibility, NLC) upon compression to similar to 3 GPa. The structural analyses demonstrated that this unusual effect, the first such observation in an energetic crystal, is a consequence of the highly anisotropic response of 3D motifs, comprised of two parallel anions [(C2N8O2)(2-)] linked with two cations [(NH3OH)] through four strong hydrogen bonds. The present results demonstrate that the structural stability of TKX-50 is controlled by the strong and highly anisotropic intermolecular interactions, and these may contribute to its shock insensitivity. C1 [Dreger, Zbigniew A.; Yu, Zhi-Gang; Tao, Yuchuan] Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA. [Dreger, Zbigniew A.; Yu, Zhi-Gang; Tao, Yuchuan] Washington State Univ, Dept Phys & Astron, Pullman, WA 99164 USA. [Stash, Adam I.] Karpov Inst Phys Chem, State Sci Ctr Russian Federat, Moscow 105064, Russia. [Chen, Yu-Sheng] Univ Chicago, ChemMatCARS, Adv Photon Source, Argonne, IL 60439 USA. RP Dreger, ZA (reprint author), Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA.; Dreger, ZA (reprint author), Washington State Univ, Dept Phys & Astron, Pullman, WA 99164 USA. EM dreger@wsu.edu FU DOE/NNSA [DE-NA0002007]; ONR [N000014-16-1-2088]; Division of Chemistry (CHE), National Science Foundation [NSF/CHE-1346572]; Division of Materials Research (DMR), National Science Foundation [NSF/CHE-1346572]; U.S. DOE [DE-AC02-06CH11357] FX Prof. Y. M. Gupta is thanked for supporting this work and for many valuable comments on this manuscript. We also thank Prof. T. M. Klapotke from Ludwig-Maximilian University of Munich for providing the TKX-50 crystals. The work of Z.A.D. and Y.T. was supported by DOE/NNSA (DE-NA0002007) and ONR (N000014-16-1-2088). Experiments were performed at the ChemMatCARS Sector 15 of the Advanced Photon Source, Argonne National Laboratory. The ChemMatCARS Sector 15 is principally supported by the Divisions of Chemistry (CHE) and Materials Research (DMR), National Science Foundation, under grant number NSF/CHE-1346572. 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. 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 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD MAR 16 PY 2017 VL 121 IS 10 BP 5761 EP 5767 DI 10.1021/acs.jpcc.7b00867 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EO8VZ UT WOS:000396969900034 ER PT J AU Birenbaum, AY Scaramucci, A Ederer, C AF Birenbaum, Axiel Yael Scaramucci, Andrea Ederer, Claude TI Magnetic order in four-layered Aurivillus phases SO PHYSICAL REVIEW B LA English DT Article ID RANDOM-SITE PERCOLATION; BISMUTH TITANATE; ROOM-TEMPERATURE; MULTIFERROICS; FERROELECTRICITY AB We determine the viability of four-layered Aurivillius phases to exhibit long-range magnetic order above room temperature. We use Monte Carlo simulations to calculate transition temperatures for an effective Heisenberg model containing a minimal set of required couplings. The magnitude of the corresponding coupling constants has been determined previously from electronic structure calculations for Bi5FeTi3O15, for which we obtain a transition temperature far below room temperature. We analyze the role of further neighbor interactions within our Heisenberg model, in particular that of the second-nearest-neighbor coupling within the perovskitelike layers of the Aurivillius structure, as well as that of the weak interlayer coupling, in order to identify the main bottleneck for achieving higher magnetic transition temperatures. Based on our findings, we show that the most promising strategy to obtain magnetic order at higher temperatures is to increase the concentration of magnetic cations within the perovskitelike layers, and we propose candidate compounds where magnetic order could be achieved above room temperature. C1 [Birenbaum, Axiel Yael; Scaramucci, Andrea; Ederer, Claude] ETH, Mat Theory, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland. [Scaramucci, Andrea] Paul Scherrer Inst, Lab Sci Dev & Novel Mat, CH-5232 Villigen, Switzerland. [Birenbaum, Axiel Yael] Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37830 USA. RP Birenbaum, AY (reprint author), ETH, Mat Theory, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland.; Birenbaum, AY (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37830 USA. EM birenbaumyl@ornl.gov; andrea.scaramucci@mat.ethz.ch; claude.ederer@mat.ethz.ch FU ETH Zurich; Swiss National Science Foundation [200021_141357]; NCCR-MARVEL FX This research was supported by ETH Zurich and the Swiss National Science Foundation through Grant No. 200021_141357 and through NCCR-MARVEL. 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 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD MAR 16 PY 2017 VL 95 IS 10 AR 104419 DI 10.1103/PhysRevB.95.104419 PG 10 WC Physics, Condensed Matter SC Physics GA EO1AF UT WOS:000396429200001 ER PT J AU Morley, SA Venero, DA Porro, JM Riley, ST Stein, A Steadman, P Stamps, RL Langridge, S Marrows, CH AF Morley, S. A. Venero, D. Alba Porro, J. M. Riley, S. T. Stein, A. Steadman, P. Stamps, R. L. Langridge, S. Marrows, C. H. TI Vogel-Fulcher-Tammann freezing of a thermally fluctuating artificial spin ice probed by x-ray photon correlation spectroscopy SO PHYSICAL REVIEW B LA English DT Article ID PARTICLE SYSTEM; DYNAMICS; GLASSES; DEPENDENCE; ENTROPY; LAW; TEMPERATURE; RELAXATION; VISCOSITY; DY2TI2O7 AB We report on the crossover from the thermal to the athermal regime of an artificial spin ice formed from a square array of magnetic islands whose lateral size, 30 nm x 70 nm, is small enough that they are dynamic at room temperature. We used resonant magnetic soft x-ray photon correlation spectroscopy as a method to observe the time-time correlations of the fluctuating magnetic configurations of spin ice during cooling, which are found to slow abruptly as a freezing temperature of T-0 = 178 +/- 5 K is approached. This slowing is well described by a Vogel-Fulcher-Tammann law, implying that the frozen state is glassy, with the freezing temperature being commensurate with the strength of magnetostatic interaction energies in the array. The activation temperature, TA = 40 +/- 10 K, is much less than that expected from a Stoner-Wohlfarth coherent rotation model. Zerofield- cooled/field-cooled magnetometry reveals a freeing up of fluctuations of states within islands above this temperature, caused by variation in the local anisotropy axes at the oxidised edges. This Vogel-Fulcher-Tammann behavior implies that the system enters a glassy state upon freezing, which is unexpected for a system with a well-defined ground state. C1 [Morley, S. A.; Marrows, C. H.] Univ Leeds, Sch Phys & Astron, Leeds LS2 9JT, W Yorkshire, England. [Venero, D. Alba; Porro, J. M.; Langridge, S.] STFC Rutherford Appleton Lab, ISIS, Didcot OX11 0QX, Oxon, England. [Riley, S. T.] Univ Leeds, Sch Elect & Elect Engn, Leeds LS2 9JT, W Yorkshire, England. [Stein, A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Steadman, P.] Diamond Light Source, Didcot OX11 0DE, Oxon, England. [Stamps, R. L.] Univ Glasgow, Sch Phys & Astron, SUPA, Glasgow G12 8QQ, Lanark, Scotland. RP Morley, SA (reprint author), Univ Leeds, Sch Phys & Astron, Leeds LS2 9JT, W Yorkshire, England. EM S.A.Morley@leeds.ac.uk; C.H.Marrows@leeds.ac.uk FU EPSRC [EP/J021482/1, EP/I000933/1, EP/L002922/1]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This work was supported by the EPSRC (Grants No. EP/J021482/1, No. EP/I000933/1, and No. EP/L002922/1). This research was carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. We would like to thank Diamond Light Source for beamtime and S. S. Dhesi for the loan of the CCD camera. NR 65 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 MAR 16 PY 2017 VL 95 IS 10 AR 104422 DI 10.1103/PhysRevB.95.104422 PG 7 WC Physics, Condensed Matter SC Physics GA EO1AF UT WOS:000396429200004 ER PT J AU Sandor, C Libal, A Reichhardt, C Reichhardt, CJO AF Sandor, Cs. Libal, A. Reichhardt, C. Olson Reichhardt, C. J. TI Dynamic phases of active matter systems with quenched disorder SO PHYSICAL REVIEW E LA English DT Article ID FLUX-LINE-LATTICE; VORTEX LATTICES; DRIVEN; MEDIA AB Depinning and nonequilibrium transitions within sliding states in systems driven over quenched disorder arise across a wide spectrum of size scales ranging from atomic friction at the nanoscale, flux motion in type II superconductors at the mesoscale, colloidal motion in disordered media at the microscale, and plate tectonics at geological length scales. Here we show that active matter or self-propelled particles interacting with quenched disorder under an external drive represents a class of system that can also exhibit pinning-depinning phenomena, plastic flow phases, and nonequilibrium sliding transitions that are correlated with distinct morphologies and velocity-force curve signatures. When interactions with the substrate are strong, a homogeneous pinned liquid phase forms that depins plastically into a uniform disordered phase and then dynamically transitions first into a moving stripe coexisting with a pinned liquid and then into a moving phase-separated state at higher drives. We numerically map the resulting dynamical phase diagrams as a function of external drive, substrate interaction strength, and self-propulsion correlation length. These phases can be observed for active matter moving through random disorder. Our results indicate that intrinsically nonequilibrium systems can exhibit additional nonequilibrium transitions when subjected to an external drive. C1 [Sandor, Cs.; Libal, A.] Univ Babes Bolyai, Fac Math & Comp Sci, R-400084 Cluj Napoca, Romania. [Sandor, Cs.; Libal, A.; Reichhardt, C.; Olson Reichhardt, C. J.] Los Alamos Natl Lab, Theoret Div & Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. RP Sandor, C (reprint author), Univ Babes Bolyai, Fac Math & Comp Sci, R-400084 Cluj Napoca, Romania.; Sandor, C (reprint author), Los Alamos Natl Lab, Theoret Div & Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. FU NNSA of the U.S. DoE [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. Cs. Sandor and A. Libal thank the Nvidia Corporation for their graphical card donation that was used in carrying out these simulations. NR 46 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 MAR 16 PY 2017 VL 95 IS 3 AR 032606 DI 10.1103/PhysRevE.95.032606 PG 8 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA EO5AL UT WOS:000396705300007 ER PT J AU Cao, HS Wei, D Yang, YD Shang, Y Li, GY Zhou, YQ Ma, Q Xu, Y AF Cao, Huansheng Wei, Du Yang, Yuedong Shang, Yu Li, Gaoyang Zhou, Yaoqi Ma, Qin Xu, Ying TI Systems-level understanding of ethanol-induced stresses and adaptation in E. coli SO SCIENTIFIC REPORTS LA English DT Article ID OXYGEN SPECIES PRODUCTION; ESCHERICHIA-COLI; SACCHAROMYCES-CEREVISIAE; HYDROGEN-PEROXIDE; FENTON REACTIONS; PLASMA-MEMBRANE; DATA SETS; TOLERANCE; GENE; IDENTIFICATION AB Understanding ethanol-induced stresses and responses in biofuel-producing bacteria at systems level has significant implications in engineering more efficient biofuel producers. We present a computational study of transcriptomic and genomic data of both ethanol-stressed and ethanol-adapted E. coli cells with computationally predicated ethanol-binding proteins and experimentally identified ethanol tolerance genes. Our analysis suggests: (1) ethanol damages cell wall and membrane integrity, causing increased stresses, particularly reactive oxygen species, which damages DNA and reduces the O-2 level; (2) decreased cross-membrane proton gradient from membrane damage, coupled with hypoxia, leads to reduced ATP production by aerobic respiration, driving cells to rely more on fatty acid oxidation, anaerobic respiration and fermentation for ATP production; (3) the reduced ATP generation results in substantially decreased synthesis of macromolecules; (4) ethanol can directly bind 213 proteins including transcription factors, altering their functions; (5) all these changes together induce multiple stress responses, reduced biosynthesis, cell viability and growth; and (6) ethanol-adapted E. coli cells restore the majority of these reduced activities through selection of specific genomic mutations and alteration of stress responses, ultimately restoring normal ATP production, macromolecule biosynthesis, and growth. These new insights into the energy and mass balance will inform design of more ethanol-tolerant strains. C1 [Cao, Huansheng; Wei, Du; Shang, Yu; Li, Gaoyang; Xu, Ying] Univ Georgia, Dept Biochem & Mol Biol, Computat Syst Biol Lab, Athens, GA 30602 USA. [Cao, Huansheng; Wei, Du; Shang, Yu; Li, Gaoyang; Xu, Ying] Univ Georgia, Inst Bioinformat, Athens, GA 30602 USA. [Cao, Huansheng; Xu, Ying] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. [Wei, Du; Shang, Yu; Li, Gaoyang; Xu, Ying] Jilin Univ, Coll Comp Sci & Technol, Changchun 130012, Peoples R China. [Yang, Yuedong; Zhou, Yaoqi] Griffith Univ, Sch Informat & Commun Technol, Inst Glyc, Parklands Dr, Southport, Qld 4222, Australia. [Ma, Qin] South Dakota State Univ, Dept Agron Hort & Plant Sci, Brookings, SD 57007 USA. [Ma, Qin] BioSNTR, Brookings, SD 57007 USA. RP Xu, Y (reprint author), Univ Georgia, Dept Biochem & Mol Biol, Computat Syst Biol Lab, Athens, GA 30602 USA.; Xu, Y (reprint author), Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA.; Xu, Y (reprint author), Jilin Univ, Coll Comp Sci & Technol, Changchun 130012, Peoples R China. EM xyn@uga.edu FU U.S. Department of Energy BioEnergy Science Center [DE-PS02-06ER64304]; National Health and Medical Research Council of Australia [1059775, 1083450]; State of South Dakota Research Innovation Center; Agriculture Experiment Station of South Dakota State University FX This work was supported by the U.S. Department of Energy BioEnergy Science Center [DE-PS02-06ER64304]; National Health and Medical Research Council of Australia (1059775 and 1083450); and State of South Dakota Research Innovation Center, the Agriculture Experiment Station of South Dakota State University. NR 60 TC 0 Z9 0 U1 0 U2 0 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 MAR 16 PY 2017 VL 7 AR 44150 DI 10.1038/srep44150 PG 15 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO3BI UT WOS:000396569500001 PM 28300180 ER PT J AU Rademaker, L Vinokur, VM Galda, A AF Rademaker, Louk Vinokur, Valerii M. Galda, Alexey TI Universality and critical behavior of the dynamical Mott transition in a system with long-range interactions SO SCIENTIFIC REPORTS LA English DT Article ID INSULATORS; TRANSPORT AB We study numerically the voltage-induced breakdown of a Mott insulating phase in a system of charged classical particles with long-range interactions. At half-filling on a square lattice this system exhibits Mott localization in the form of a checkerboard pattern. We find universal scaling behavior of the current at the dynamic Mott insulator-metal transition and calculate scaling exponents corresponding to the transition. Our results are in agreement, up to a difference in universality class, with recent experimental evidence of a dynamic Mott transition in a system of interacting superconducting vortices. C1 [Rademaker, Louk] Univ Calif Santa Barbara, Kavli Inst Theoret Phys, Santa Barbara, CA 93106 USA. [Vinokur, Valerii M.; Galda, Alexey] Argonne Natl Lab, Mat Sci Div, Argonne, IL 60439 USA. [Galda, Alexey] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. RP Rademaker, L (reprint author), Univ Calif Santa Barbara, Kavli Inst Theoret Phys, Santa Barbara, CA 93106 USA. EM louk.rademaker@gmail.com FU Dutch Science Foundation (NWO) through a Rubicon grant; National Science Foundation [PHY11-25915, NSF-KITP-17-019]; US Department of Energy, Office of Science, Materials Sciences and Engineering Division FX We thank Ivar Martin and Lusine Khachatryan for fruitful discussions. L.R. is supported by the Dutch Science Foundation (NWO) through a Rubicon grant and the National Science Foundation under Grant No. PHY11-25915 and Grant No. NSF-KITP-17-019. V.V. and A.G. are supported by the US Department of Energy, Office of Science, Materials Sciences and Engineering Division. NR 18 TC 0 Z9 0 U1 0 U2 0 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 MAR 16 PY 2017 VL 7 AR 44044 DI 10.1038/srep44044 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO3BG UT WOS:000396569300001 PM 28300065 ER PT J AU Oberthuer, D Knoska, J Wiedorn, MO Beyerlein, KR Bushnell, DA Kovaleva, EG Heymann, M Gumprecht, L Kirian, RA Barty, A Mariani, V Tolstikova, A Adriano, L Awel, S Barthelmess, M Dorner, K Xavier, PL Yefanov, O James, DR Nelson, G Wang, DJ Calvey, G Chen, YJ Schmidt, A Szczepek, M Frielingsdorf, S Lenz, O Snell, E Robinson, PJ Sarler, B Belsak, G Macek, M Wilde, F Aquila, A Boutet, S Liang, MN Hunter, MS Scheerer, P Lipscomb, JD Weierstall, U Kornberg, RD Spence, JCH Pollack, L Chapman, HN Bajt, S AF Oberthuer, Dominik Knoska, Juraj Wiedorn, Max O. Beyerlein, Kenneth R. Bushnell, David A. Kovaleva, Elena G. Heymann, Michael Gumprecht, Lars Kirian, Richard A. Barty, Anton Mariani, Valerio Tolstikova, Aleksandra Adriano, Luigi Awel, Salah Barthelmess, Miriam Doerner, Katerina Xavier, P. Lourdu Yefanov, Oleksandr James, Daniel R. Nelson, Garrett Wang, Dingjie Calvey, George Chen, Yujie Schmidt, Andrea Szczepek, Michael Frielingsdorf, Stefan Lenz, Oliver Snell, Edward Robinson, Philip J. Sarler, Bozidar Belsak, Grega Macek, Marjan Wilde, Fabian Aquila, Andrew Boutet, Sebastien Liang, Mengning Hunter, Mark S. Scheerer, Patrick Lipscomb, John D. Weierstall, Uwe Kornberg, Roger D. Spence, John C. H. Pollack, Lois Chapman, Henry N. Bajt, Sasa TI Double-flow focused liquid injector for efficient serial femtosecond crystallography SO SCIENTIFIC REPORTS LA English DT Article ID RNA-POLYMERASE-II; PHOTOACTIVE YELLOW PROTEIN; HOMOPROTOCATECHUATE 2,3-DIOXYGENASE; CRYSTAL-STRUCTURES; OXYGEN ACTIVATION; NIFE HYDROGENASE; TYROSINE 257; RESOLUTION; DIOXYGENASE; REFINEMENT AB Serial femtosecond crystallography requires reliable and efficient delivery of fresh crystals across the beam of an X-ray free-electron laser over the course of an experiment. We introduce a doubleflow focusing nozzle to meet this challenge, with significantly reduced sample consumption, while improving jet stability over previous generations of nozzles. We demonstrate its use to determine the first room-temperature structure of RNA polymerase II at high resolution, revealing new structural details. Moreover, the double flow-focusing nozzles were successfully tested with three other protein samples and the first room temperature structure of an extradiol ring-cleaving dioxygenase was solved by utilizing the improved operation and characteristics of these devices. C1 [Oberthuer, Dominik; Knoska, Juraj; Wiedorn, Max O.; Beyerlein, Kenneth R.; Heymann, Michael; Gumprecht, Lars; Barty, Anton; Mariani, Valerio; Tolstikova, Aleksandra; Awel, Salah; Barthelmess, Miriam; Doerner, Katerina; Xavier, P. Lourdu; Yefanov, Oleksandr; Chapman, Henry N.] Deutsch Elektronen Synchrotron DESY, Ctr Free Elect Laser Sci, Notkestr 85, D-22607 Hamburg, Germany. [Knoska, Juraj; Wiedorn, Max O.; Tolstikova, Aleksandra; Xavier, P. Lourdu; Chapman, Henry N.] Univ Hamburg, Dept Phys, Luruper Chaussee 149, D-22761 Hamburg, Germany. [Bushnell, David A.; Kornberg, Roger D.] Stanford Univ, Sch Med, Dept Biol Struct, Stanford, CA 94305 USA. [Kovaleva, Elena G.; Robinson, Philip J.] SLAC Natl Accelerator Lab, SSRL, Menlo Pk, CA 94025 USA. [Kirian, Richard A.; James, Daniel R.; Nelson, Garrett; Wang, Dingjie; Weierstall, Uwe; Spence, John C. H.] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA. [Adriano, Luigi; Bajt, Sasa] Deutsch Elektronen Synchrotron DESY, Photon Sci, Notkestr 85, D-22607 Hamburg, Germany. [Awel, Salah] Ctr Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany. [Xavier, P. Lourdu] Max Planck Inst Struct & Dynam Matter, IMPRS UFAST, D-22675 Hamburg, Germany. [Calvey, George; Chen, Yujie; Pollack, Lois] Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USA. [Schmidt, Andrea; Szczepek, Michael; Scheerer, Patrick] Charite Univ Med Berlin, Inst Med Phys & Biophys, Grp Prot Xray Crystallog & Signal Transduct, Chariteplatz 1, D-10117 Berlin, Germany. [Frielingsdorf, Stefan; Lenz, Oliver] Tech Univ Berlin, Inst Chem, Sekr PC14,Str 17,Juni 135, D-10623 Berlin, Germany. [Snell, Edward] Hauptman Woodward Med Res Inst, 700 Ellicott St, Buffalo, NY 14203 USA. [Sarler, Bozidar] Univ Nova Gorica, Lab Multiphase Proc, Vipavska 13, SI-5000 Nova Gorica, Slovenia. [Sarler, Bozidar; Belsak, Grega; Macek, Marjan] Inst Met & Technol, Lab Simulat Mat & Proc, Lepi Pot 11, SI-1000 Ljubljana, Slovenia. [Wilde, Fabian] Helmholtz Zentrum Geesthacht, Max Planck Str 1, D-21502 Geesthacht, Germany. [Aquila, Andrew; Boutet, Sebastien; Liang, Mengning; Hunter, Mark S.] SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA. [Lipscomb, John D.; Chapman, Henry N.] Univ Minnesota, Dept Biochem Mol Biol & Biophys, Minneapolis, MN 55455 USA. [Heymann, Michael] Max Planck Inst Biochem, Munich, Germany. [Doerner, Katerina] European XFEL GmbH, Hamburg, Germany. [James, Daniel R.] Paul Scherrer Inst, Villigen, Switzerland. RP Bajt, S (reprint author), Deutsch Elektronen Synchrotron DESY, Photon Sci, Notkestr 85, D-22607 Hamburg, Germany. EM sasa.bajt@desy.de FU US Department of Energy (DOE) [DE-AC02-76SF00515]; Helmholtz Association; Virtual Institute; Deutsche Forschungsgemeinschaft (DFG)DFG-EXC1074 [DFG-EXC1074, SFB740, SFB1078, D3/E3-1]; DFG [SFB740, SFB1078]; European Research Council under European Union [609920, 317079]; European Union [637295]; BMBF [05E13GU1, 05K13GUK, 05K2012]; International Max Planck Research School UFAST; BioXFEL Science Technology Center (National Science Foundation) [1231306]; Slovenian Grant Agency (ARRS) [P2-0379, J2-7384]; SLAC; Stanford Institute for Chemical Biology; NIH [R35GM118030, P41GM103393, R01 AI21144, GM49985, S10RR028096]; Human Frontier Science Program [LT00160] FX Portions of this research were carried out at the LCLS at the SLAC National Accelerator Laboratory. The LCLS is supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (OBES), under contract DE-AC02-76SF00515. We acknowledge support of the Helmholtz Association through projectoriented funds and the Virtual Institute "Dynamic Pathways in Multidimensional Landscapes"; the Deutsche Forschungsgemeinschaft (DFG) through the Gottfried Wilhelm Leibniz Program, the "The Hamburg Center for Ultrafast Imaging"(CUI, DFG-EXC1074), DFG (SFB740 and SFB1078 to PS) and DFG-Cluster of Excellence " Unifying Concepts in Catalysis" (D3/E3-1 to AS, SF, OL and PS); the European Research Council under the European Union's Seventh Framework Programme ERC Synergy Grant 609920 "AXSIS" and Marie Curie FP7PEOPLE-2011-ITN Grant 317079 "Nanomem", X-probe "funded by the European Union's 2020 Research and Innovation Program Under the Marie Sklodowska-Curie grant agreement 637295 (2015-2018); the BMBF through projects 05E13GU1, 05K13GUK and 05K2012, the International Max Planck Research School UFAST, the BioXFEL Science Technology Center (National Science Foundation award 1231306). Part of this work was supported by grants of Slovenian Grant Agency (ARRS) P2-0379 and J2-7384. This work was supported by SLAC Laboratory Directed Research Development grant (to EGK) and by SLAC and Stanford Institute for Chemical Biology Seed Grant (to EGK) and NIH (grant R35GM118030) to JDL. Parts of the sample delivery system used at LCLS for this research was funded by the NIH grant P41GM103393, formerly P41RR001209. The work was supported by NIH grants R01 AI21144, GM49985 ( to RDK.) Yeast fermentation was performed using an instrument purchased using funds from the NIH S10 shared instrumentation grant S10RR028096. We also acknowledge support from Human Frontier Science Program long-term fellowship LT00160 (to PJR). We thank Joe Chen, Alexandra Ros, Bahige Abdallah, Austin Echelmeier ( all ASU) and Martin Trebbin (Hamburg University) for helpful discussions before and during the experiment, Thomas A. White (DESY) for valuable input to the manuscript and Daniel Deponte and the SLAC SED-team for excellent sample delivery support at CXI. NR 46 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD MAR 16 PY 2017 VL 7 AR 44628 DI 10.1038/srep44628 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO2RV UT WOS:000396544500001 PM 28300169 ER PT J AU Peng, B Kowalski, K AF Peng, Bo Kowalski, Karol TI Low-rank factorization of electron integral tensors and its application in electronic structure theory SO CHEMICAL PHYSICS LETTERS LA English DT Article DE Electronic structure theory; Two-electron integral tensor; Tensor contraction; Low-rank factorization; Reverse Cuthill-McICee; Cholesky decomposition ID MATRIX RENORMALIZATION-GROUP; COUPLED-CLUSTER THEORY; APPROXIMATE INTEGRALS; 2-ELECTRON INTEGRALS; MOLECULAR-SYSTEMS; ALGORITHM; IMPLEMENTATION; REDUCTION; PROFILE AB In this letter, we apply reverse Cuthill-McKee (RCM) algorithm to transform two-electron integral tensors to their block diagonal forms. By further applying Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates low-rank factorizations of high-dimensional tensor contractions in post-Hartree-Fock calculations. Here, we discuss the second order Moller-Plesset (MP2) method and the linear coupled-cluster model with doubles (L-CCD) as examples to demonstrate the efficiency of this technique in representing the two-electron integrals in a compact form.(C) 2017 Elsevier B.V. All rights reserved. C1 [Peng, Bo; Kowalski, Karol] Pacific Northwest Natl Lab, William R Wiley Environm Mol Sci Lab, Battelle, K8-91,POB 999, Richland, WA 99352 USA. RP Peng, B; Kowalski, K (reprint author), Pacific Northwest Natl Lab, William R Wiley Environm Mol Sci Lab, Battelle, K8-91,POB 999, Richland, WA 99352 USA. EM peng398@pnnl.gov; karol.kowalski@pnnl.gov FU Office of Biological and Environmental Research in the U.S. Department of Energy; U.S. Department of Energy [DE-AC06-76RLO-1830]; PNNL FX This work has 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. B. P. acknowledges the Linus Pauling Postdoctoral Fellowship from PNNL. NR 36 TC 0 Z9 0 U1 0 U2 0 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 MAR 16 PY 2017 VL 672 BP 47 EP 53 DI 10.1016/j.cplett.2017.01.056 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EN2KR UT WOS:000395839500008 ER PT J AU Papp, JK Forster, JD Burke, CM Kim, HW Luntz, AC Shelby, RM Urban, JJ McCloskey, BD AF Papp, Joseph K. Forster, Jason D. Burke, Colin M. Kim, Hyo Won Luntz, Alan C. Shelby, Robert M. Urban, Jeffrey J. McCloskey, Bryan D. TI Poly(vinylidene fluoride) (PVDF) Binder Degradation in Li-O-2 Batteries: A Consideration for the Characterization of Lithium Superoxide SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID LI-AIR BATTERIES; NONAQUEOUS LI-O-2; LI2O2; ELECTROLYTE; LIMITATIONS; DISPROPORTIONATION; ELECTROCHEMISTRY; REDUCTION; STABILITY; DISCHARGE AB We show that a common Li-O-2 battery cathode binder, poly(vinylidene fluoride) (PVDF), degrades in the presence of reduced oxygen species during Li-O-2 discharge when adventitious impurities are present. This degradation process forms products that exhibit Raman shifts (similar to 1133 and 1525 cm(-1)) nearly identical to those reported to belong to lithium superoxide (LiO2), complicating the identification of LiO2 in Li-O-2 batteries. We show that these peaks are not observed when characterizing extracted discharged cathodes that employ poly(tetrafluoroethylene) (PTFE) as a binder, even when used to bind iridium-decorated reduced graphene oxide (Ir-rGO)-based cathodes similar to those that reportedly stabilize bulk LiO2 formation. We confirm that for all extracted discharged cathodes on which the 1133 and 1525 cm(-1) Raman shifts are observed, only a 2.0 e (-)/02 process is identified during the discharge, and lithium peroxide (Li2O2) is predominantly formed (along with typical parasitic side product formation). Our results strongly suggest that bulk, stable LiO2 formation via the 1 e-/O-2 process is not an active discharge reaction in Li-O-2 batteries. C1 [Papp, Joseph K.; Burke, Colin M.; Kim, Hyo Won; McCloskey, Bryan D.] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. [Papp, Joseph K.; Burke, Colin M.; Kim, Hyo Won; McCloskey, Bryan D.] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. [Forster, Jason D.; Urban, Jeffrey J.] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Luntz, Alan C.] Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA. [Luntz, Alan C.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Shelby, Robert M.] IBM Corp, Almaden Res Ctr, 650 Harry Rd, San Jose, CA 95120 USA. RP McCloskey, BD (reprint author), Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA.; McCloskey, BD (reprint author), Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. EM bmcclosk@berkley.edu FU NSF Graduate Research Fellowship [DGE-1106400]; NASA Space Technology Research Fellowship [NNX16AMS6H]; National Science Foundation [CBET-1604927]; U.S. Department of Energy [DE-ACO2-0SCH11231] FX J.K.P. acknowledges funding from an NSF Graduate Research Fellowship (Grant No. DGE-1106400). C.M.B. acknowledges support from a NASA Space Technology Research Fellowship under Award No. NNX16AMS6H. B.D.M. and H.W.K. acknowledge support from the National Science Foundation under Grant No. CBET-1604927. 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 Number DE-ACO2-0SCH11231. Erin Creel is gratefully acknowledged for acquiring the TEM images of the Ir-rGO samples. NR 37 TC 0 Z9 0 U1 7 U2 7 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 MAR 16 PY 2017 VL 8 IS 6 BP 1169 EP 1174 DI 10.1021/acs.jpclett.7b00040 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EO8YE UT WOS:000396975600012 PM 28240555 ER PT J AU Li, BS Bian, KF Lane, JMD Salerno, KM Grest, GS Ao, T Hickman, R Wise, J Wang, ZW Fan, HY AF Li, Binsong Bian, Kaifu Lane, J. Matthew D. Salerno, K. Michael Grest, Gary S. Ao, Tommy Hickman, Randy Wise, Jack Wang, Zhongwu Fan, Hongyou TI Superfast assembly and synthesis of gold nanostructures using nanosecond low-temperature compression via magnetic pulsed power SO NATURE COMMUNICATIONS LA English DT Article ID SILVER NANOSTRUCTURES; FORCE-FIELD; NANOPARTICLES; PHASE; NANOCRYSTALS; PRESSURE; AU AB Gold nanostructured materials exhibit important size-and shape-dependent properties that enable a wide variety of applications in photocatalysis, nanoelectronics and phototherapy. Here we show the use of superfast dynamic compression to synthesize extended gold nanostructures, such as nanorods, nanowires and nanosheets, with nanosecond coalescence times. Using a pulsed power generator, we ramp compress spherical gold nanoparticle arrays to pressures of tens of GPa, demonstrating pressure-driven assembly beyond the quasi-static regime of the diamond anvil cell. Our dynamic magnetic ramp compression approach produces smooth, shockless (that is, isentropic) one-dimensional loading with low-temperature states suitable for nanostructure synthesis. Transmission electron microscopy clearly establishes that various gold architectures are formed through compressive mesoscale coalescences of spherical gold nanoparticles, which is further confirmed by in-situ synchrotron X-ray studies and large-scale simulation. This nanofabrication approach applies magnetically driven uniaxial ramp compression to mimic established embossing and imprinting processes, but at ultra-short (nanosecond) timescales. C1 [Li, Binsong; Bian, Kaifu; Lane, J. Matthew D.; Salerno, K. Michael; Grest, Gary S.; Ao, Tommy; Hickman, Randy; Wise, Jack; Fan, Hongyou] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Wang, Zhongwu] Cornell Univ, Cornell High Energy Synchrotron Source, Ithaca, NY 14853 USA. [Fan, Hongyou] Univ New Mexico, Dept Chem & Biol Engn, Ctr Microengn Mat, Albuquerque, NM 87106 USA. RP Fan, HY (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.; Fan, HY (reprint author), Univ New Mexico, Dept Chem & Biol Engn, Ctr Microengn Mat, Albuquerque, NM 87106 USA. EM hfan@sandia.gov FU US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; NSF; NIH/NIGMS via NSF [DMR-0225180]; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. CHESS is supported by the NSF and NIH/NIGMS via NSF award DMR-0225180. Research was carried out, 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-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. NR 35 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 MAR 16 PY 2017 VL 8 AR 14778 DI 10.1038/ncomms14778 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO0PB UT WOS:000396399200002 PM 28300067 ER PT J AU Dutzer, MR Mangarella, MC Schott, JA Dai, S Walton, KS AF Dutzer, Michael R. Mangarella, Michael C. Schott, Jennifer A. Dai, Sheng Walton, Krista S. TI The effects of reactor design on the synthesis of titanium carbide-derived carbon SO CHEMICAL ENGINEERING SCIENCE LA English DT Article DE Carbide-derived carbon; Titanium; Partial etching; Reactor design; Core-shell extraction ID DENSITY-FUNCTIONAL THEORY; GAS-PHASE FORMALDEHYDE; PORE-SIZE; MESOPOROUS CARBONS; ACTIVATED CARBONS; ADSORPTION; METHANOL; DECOMPOSITION; CHLORINATION; OXIDATION AB Titanium carbide-derived carbon with residual metal is synthesized by partial chlorination at 500 degrees C. This partial metal removal in the carbide creates vacancies, about which the carbon reorganizes to form an amorphous, porous carbon structure. To understand the titanium removal process on a bulk scale, three reactor designs were tested: (1) a flow-over horizontal-bed reactor, (2) a vertical flow-through packed-bed reactor, and (3) a fluidized-bed reactor. These reactors were chosen to investigate how various Cl-2 flow patterns impact the etching uniformity on individual TiC-CDC particles. Both the horizontal- and packed-bed reactors lost approximately 10-15 wt% of the original Ti content in 0.5 h and lost more than 95 wt% of the Ti content at 3 h of etching; however, the fluidized-bed reactor lost approximately 85 wt% of the original Ti content in 0.5 h and reached a level of etching corresponding to more than 95 wt% at 1 h. Additionally, the horizontal- and packed-bed reactors were found to etch the TiC-CDC particles non-uniformly, while the fluidized-bed reactor produced samples with uniformly etched particles that followed the core-shell model of Ti extraction. C1 [Dutzer, Michael R.; Mangarella, Michael C.; Walton, Krista S.] Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr NW, Atlanta, GA 30332 USA. [Schott, Jennifer A.; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Walton, KS (reprint author), Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr NW, Atlanta, GA 30332 USA. EM dais@ornl.gov; krista.walton@chbe.gatech.edu FU UNCAGE-ME, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012577] FX This work was supported as part of UNCAGE-ME, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award no. DE-SC0012577. The authors would like to acknowledge Colton Moran and Cody Morelock for collecting PXRD patterns and G. Walton Collins for preparing and gathering SEM images and EDX spectra of the cross sections for samples created with the fluidized-bed reactor. NR 26 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 MAR 16 PY 2017 VL 160 BP 191 EP 199 DI 10.1016/j.ces.2016.11.019 PG 9 WC Engineering, Chemical SC Engineering GA EJ9GO UT WOS:000393534800017 ER PT J AU Uriostegui, SH Bibby, RK Esser, BK Clark, JF AF Uriostegui, Stephanie H. Bibby, Richard K. Esser, Bradley K. Clark, Jordan F. TI Quantifying annual groundwater recharge and storage in the central Sierra Nevada using naturally occurring S-35 SO HYDROLOGICAL PROCESSES LA English DT Article DE groundwater recharge; mountain groundwater; snowmelt infiltration; sulfur-35 ID WESTERN UNITED-STATES; COLORADO FRONT RANGE; COSMOGENIC S-35; CLIMATE-CHANGE; ATMOSPHERIC DEPOSITION; RESIDENCE TIMES; TRACER APPROACH; MOUNTAIN-BLOCK; CALIFORNIA; WATER AB Identifying aquifer vulnerability to climate change is of vital importance in the Sierra Nevada and other snow-dominated basins where groundwater systems are essential to water supply and ecosystem health. Quantifying the component of new (current year's) snowmelt in groundwater and surface water is useful in evaluating aquifer vulnerability because significant annual recharge may indicate that streamflow will respond rapidly to annual variability in precipitation, followed by more gradual decreases in recharge as recharge declines over decades. Hydrologic models and field-based studies have indicated that young (<1year) water is an important component of streamflow. The goal of this study was to utilize the short-lived, naturally occurring cosmogenic isotope sulfur-35 (S-35) to quantify new snowmelt contribution to groundwater and surface waters in Sagehen Creek Basin (SCB) and Martis Valley Groundwater Basin (MVGB) located within the Tertiary volcanics of the central Sierra Nevada, CA. Activities of S-35 were measured in dissolved sulfate ((SO42-)-S-35) in SCB and MVGB snowpack, groundwater, springs, and streamflow. The percent of new snowmelt (PNS) in SCB streamflow ranged from 0.2 +/- 6.6% during baseflow conditions to 14.0 +/- 3.4% during high-flow periods of snowmelt. Similar to SCB, the PNS in MVGB groundwater and streamflow was typically <30% with the largest fractions occurring in late spring or early summer following peak streamflow. The consistently low PNS suggests that a significant fraction of annual snowmelt in SCB and MVGB recharges groundwater, and groundwater contributions to streamflow in these systems have the potential to mitigate climate change impacts on runoff. C1 [Uriostegui, Stephanie H.; Clark, Jordan F.] Univ Calif Santa Barbara, Dept Earth Sci, Santa Barbara, CA 93106 USA. [Uriostegui, Stephanie H.; Bibby, Richard K.; Esser, Bradley K.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA USA. RP Uriostegui, SH (reprint author), Univ Calif Santa Barbara, Dept Earth Sci, Santa Barbara, CA 93106 USA. EM uriostegui1@llnl.gov FU State of California Groundwater Ambient Monitoring & Assessment (GAMA) Special Studies Program; University of California Natural Reserve System Mildred E. Mathias Graduate Student Research Grant Program; California Energy Commission Public Interest Energy Research (PIER) Project [PIR-08-010] FX State of California Groundwater Ambient Monitoring & Assessment (GAMA) Special Studies Program; University of California Natural Reserve System Mildred E. Mathias Graduate Student Research Grant Program; California Energy Commission Public Interest Energy Research (PIER) Project PIR-08-010 NR 51 TC 0 Z9 0 U1 0 U2 0 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0885-6087 EI 1099-1085 J9 HYDROL PROCESS JI Hydrol. Process. PD MAR 15 PY 2017 VL 31 IS 6 BP 1382 EP 1397 DI 10.1002/hyp.11112 PG 16 WC Water Resources SC Water Resources GA EM9JV UT WOS:000395628600014 ER PT J AU Metoki, N Yamauchi, H Kitazawa, H Suzuki, HS Hagihala, M Frontzek, MD Matsuda, M Fernandez-Baca, JA AF Metoki, Naoto Yamauchi, Hiroki Kitazawa, Hideaki Suzuki, Hiroyuki S. Hagihala, Masato Frontzek, Matthias D. Matsuda, Masaaki Fernandez-Baca, Jaime A. TI Neutron Powder Diffraction Study on the Magnetic Structure of NdPd5Al2 SO JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN LA English DT Article ID CRYSTAL AB The magnetic structure of NdPd5Al2 has been studied by neutron powder diffraction. We observed the magnetic reflections with the modulation vector q = (1/2, 0, 0) below the ordering temperature T-N. We found a collinear magnetic structure with a Nd moment of 2.7( 3) mu B at 0.5K parallel to the c-axis, where the ferromagnetically ordered a-planes stack with a four-Nd-layer period having a ++-- sequence along the a-direction with the distance between adjacent Nd layers equal to a/2 (magnetic space group P(a)nma). This "stripe"-like modulation is very similar to that in CePd5Al2 with q = (0.235, 0.235, 0) with the Ce moment parallel to the c-axis. These structures with in- plane modulation are a consequence of the two-dimensional nature of the Fermi surface topology in this family, originating from the unique crystal structure with a very long tetragonal unit cell and a large distance of > 7 angstrom between the rare-earth layers separated by two Pd and one Al layers. C1 [Metoki, Naoto; Yamauchi, Hiroki] Japan Atom Energy Agcy, Mat Sci Res Ctr, Tokai, Ibaraki 3191195, Japan. [Metoki, Naoto] Ibaraki Univ, Inst Quantum Beam Sci, Grad Sch Sci & Engn, Tokai, Ibaraki 3191106, Japan. [Kitazawa, Hideaki; Suzuki, Hiroyuki S.] Natl Inst Mat Sci, Res Ctr Adv Measurement & Characterizat, Tsukuba, Ibaraki 3050047, Japan. [Hagihala, Masato] Univ Tokyo, Inst Solid State Phys, Neutron Scattering Lab, Kashiwa, Chiba 2778581, Japan. [Frontzek, Matthias D.; Matsuda, Masaaki; Fernandez-Baca, Jaime A.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Metoki, N (reprint author), Japan Atom Energy Agcy, Mat Sci Res Ctr, Tokai, Ibaraki 3191195, Japan.; Metoki, N (reprint author), Ibaraki Univ, Inst Quantum Beam Sci, Grad Sch Sci & Engn, Tokai, Ibaraki 3191106, Japan. EM metoki.naoto@jaea.go.jp FU Scientific User Facilities Division, Office of Basic Energy Sciences, US DOE FX We thank the US-Japan Cooperative Program on Neutron Scattering using resources at HFIR, operated by ORNL and sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US DOE. NR 17 TC 0 Z9 0 U1 0 U2 0 PU PHYSICAL SOC JAPAN PI TOKYO PA YUSHIMA URBAN BUILDING 5F, 2-31-22 YUSHIMA, BUNKYO-KU, TOKYO, 113-0034, JAPAN SN 0031-9015 J9 J PHYS SOC JPN JI J. Phys. Soc. Jpn. PD MAR 15 PY 2017 VL 86 IS 3 AR 034710 DI 10.7566/JPSJ.86.034710 PG 5 WC Physics, Multidisciplinary SC Physics GA EM7ZH UT WOS:000395530400019 ER PT J AU Saha, D Orkoulas, G Chen, JH Hensley, DK AF Saha, Dipendu Orkoulas, Gerassimos Chen, Jihua Hensley, Dale K. TI Adsorptive separation of CO2 in sulfur-doped nanoporous carbons: Selectivity and breakthrough simulation SO MICROPOROUS AND MESOPOROUS MATERIALS LA English DT Article DE Adsorption; CO2; Sulfur; Selectivity; Breakthrough ID METAL-ORGANIC FRAMEWORKS; ADIABATIC ADSORPTION; DIOXIDE CAPTURE; NUMERICAL-SIMULATION; MICROPOROUS CARBONS; MESOPOROUS CARBONS; DYNAMIC BEHAVIOR; ZEOLITES; EQUILIBRIUM; CH4 AB Sulfur-doped nanoporous carbons were synthesized by post-synthesis modifications with a sulfur bearing compound that simultaneously enhanced the surface area and introduced sulfur functionalities on carbon. The BET surface areas of these materials were within 837-2865 m(2)/g with total sulfur contents of 8.2-12.9%. The heat of adsorption of CO2 in low uptake was 60-65 kJ/mol, which is the highest for CO2 adsorption in porous carbons. In order to investigate the adsorptive separation of CO2, nitrogen (N-2) and methane (CH4) adsorption isotherms were also measured at 298 IC and 760 torr. The selectivity of separation for CO2/N-2 and CO2/CH4 was calculated based on the Ideal Adsorbed Solution Theory (IAST) and all the results demonstrated the high CO2 selectivity for the carbon with higher sulfur content. The adsorption isotherms were combined with mass balances to calculate the breakthrough behavior of the binary mixtures of CO2/N-2 and CO2/CH4. The simulation results demonstrated that the dimensionless breakthrough time is a decreasing function of the mole fraction of CO2 in the feed stream. In a comparative study with a commercial activated carbon (Maxsorb: BET similar to 3300 m(2)/g), both selectivity and breakthrough time were higher for sulfur-doped carbons. The overall results suggest that these sulfur-doped carbons can be employed as potential adsorbents for CO2 separation, natural gas sweetening and biogas upgrading purposes. (C) 2016 Elsevier Inc. All rights reserved. C1 [Saha, Dipendu; Orkoulas, Gerassimos] Widener Univ, Dept Chem Engn, One Univ Pl, Chester, PA 19013 USA. [Chen, Jihua; Hensley, Dale K.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Saha, D (reprint author), Widener Univ, Dept Chem Engn, One Univ Pl, Chester, PA 19013 USA. EM dsaha@mail.widener.edu FU American Chemical Society sponsored Petroleum Research Fund (ACS-PRF) [54205-UNI10]; School of Engineering (SOE), Widener University FX This work is partly supported by American Chemical Society sponsored Petroleum Research Fund (ACS-PRF, Grant Number 54205-UNI10). D. Saha also acknowledges the start-up funding from School of Engineering (SOE), Widener University. TEM (J.C.) and SEM (D.K.H.) experiments were partially conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 50 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1387-1811 EI 1873-3093 J9 MICROPOR MESOPOR MAT JI Microporous Mesoporous Mat. PD MAR 15 PY 2017 VL 241 BP 226 EP 237 DI 10.1016/j.micromeso.2016.12.015 PG 12 WC Chemistry, Applied; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EN2LQ UT WOS:000395842200027 ER PT J AU Hu, E Zhang, Y Wu, SY Wu, J Liang, LY He, F AF Hu, Erdan Zhang, Ya Wu, Shuyan Wu, Jun Liang, Liyuan He, Feng TI Role of dissolved Mn(III) in transformation of organic contaminants: Non-oxidative versus oxidative mechanisms SO WATER RESEARCH LA English DT Article DE Trivalent manganese; Organic contaminants; Non-oxidation; Oxidation ID MANGANESE OXIDE; POTASSIUM-PERMANGANATE; REDUCTIVE DISSOLUTION; HYDROXYL RADICALS; AQUEOUS-SOLUTIONS; MN(IV) REDUCTION; CHELATING-AGENTS; WATER-OXIDATION; MN-III; ACID AB Mn(III) is a strong oxidant for one electron transfer, which may be important in the transformation of organic contaminants during water/wastewater treatment and biogeochemical redox processes. This study explored the reaction mechanisms of dissolved Mn(III) with organics. The role of dissolved Mn(III) either as a catalyst or an oxidant in reactions with organics was recognized. Aquo and/or hydroxo (or free) Mn(III), generated from the bisulfite activated permanganate process, facilitated efficient N-dealkylation of atrazine via a beta-elimination mechanism, resulting no net redox reaction. In contrast, free Mn(III) degraded 4-chlorophenol via intramolecular redox processes, the same as hydroxyl radical ((OH)-O-center dot), resulting in dechlorination, (OH)-O-center dot substitution, ring-opening and mineralization. Mn(III)-pyrophosphate compounds did not react with atrazine because complexation by pyrophosphate rendered Mn(III) unable to bond with atrazine, thus the electron and proton transfers between the reactants couldn't occur. However, it degraded 4-chlorophenol at a slower rate compared to free Mn(III), due to its reduced oxidation potential. These results showed two distinct mechanisms on the degradation of organic contaminants and the insights may be applied in natural manganese-rich environments and water treatment processes with manganese compounds. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Hu, Erdan; Zhang, Ya; Wu, Shuyan; Wu, Jun; He, Feng] Zhejiang Univ Technol, Coll Environm, Hangzhou 310014, Peoples R China. [Liang, Liyuan] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP He, F (reprint author), Zhejiang Univ Technol, Coll Environm, Hangzhou 310014, Peoples R China. EM huerdan@zjut.edu.cn; yazhangsyf@l63.com; wsy801006@l63.com; wujun@zjut.edu.cn; liyuan.liang@pnnl.gov; fenghe@zjut.edu.cn FU National Natural Science Foundation of China [21607131, 41301241]; Natural Science Foundation of Zhejiang Province [LR16E08003] FX This work was supported in parts by the National Natural Science Foundation of China (21607131 and 41301241) and the Natural Science Foundation of Zhejiang Province (LR16E08003). NR 59 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 0043-1354 J9 WATER RES JI Water Res. PD MAR 15 PY 2017 VL 111 BP 234 EP 243 DI 10.1016/j.watres.2017.01.013 PG 10 WC Engineering, Environmental; Environmental Sciences; Water Resources SC Engineering; Environmental Sciences & Ecology; Water Resources GA EM3MI UT WOS:000395218900026 PM 28088720 ER PT J AU Li, CS Wang, HY Miao, H Ye, B AF Li, Changsheng Wang, Haiyu Miao, Hong Ye, Bin TI The economic and social performance of integrated photovoltaic and agricultural greenhouses systems: Case study in China SO APPLIED ENERGY LA English DT Article DE Economic and social performance; PV; Agricultural greenhouses; China ID WATER PUMPING SYSTEMS; TECHNOECONOMIC ASSESSMENT; IRRIGATION SYSTEM; SOLAR COLLECTORS; GAS EMISSION; HEAT-PUMP; FEASIBILITY; OPTIMIZATION; BUILDINGS; CONSUMPTION AB Integrated photovoltaic (PV) and agricultural greenhouses (PVGs) have seen a rapid expansion in recent years in China. Howetter, declining Feed-in Tariffs and underutilization of PV greenhouses also cause public concern regarding their actual economic performance. In this study, we address the economic and social performance of five PVGs based on a case study. The conclusions show that PVGs could achieve a good economic performance. Their Annual Return on Investment (AROI) varies from about 9% to 20% with a discounted payback period of 4-8 years depending on the different crops produced in PV greenhouses. Furthermore, PVGs also bring considerable social benefits, such as providing new jobs, raising taxes and avoiding substantial CO2 emissions. Sensitivity and uncertainty analysis reveals "that crop price is the most sensitive influencing factor. The importance of the electricity feed-in tariff is much less than what we expected. This implies that PV agricultural companies should pay more attention to crop planting and that policy -makers should also shift the focus of incentives from PV power generation to agricultural crop production. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Li, Changsheng; Wang, Haiyu] Qingdao Univ Sci & Technol, Sch Econ & Management, Qingdao 266061, Peoples R China. [Li, Changsheng] Lawrence Berkeley Natl Lab, China Energy Grp, Energy Anal & Environm Impacts Div, Berkeley, CA 94720 USA. [Miao, Hong] World Resource Inst, China Energy Off, Beijing 100027, Peoples R China. [Ye, Bin] Tsinghua Univ, Grad Sch Shenzhen, Res Ctr Modern Logist, Shenzhen 518055, Peoples R China. RP Li, CS (reprint author), Qingdao Univ Sci & Technol, Sch Econ & Management, Qingdao 266061, Peoples R China. EM lichangsheng@qust.edu.cn FU National Natural Science Foundation of China [71303126]; Shandong Natural Science Foundation [ZR2013GQ008]; China Energy office of the World Resource Institute; China Scholarship Council FX This research article is partly based on a report conducted in a research project funded by the China Energy office of the World Resource Institute. It also funded by the National Natural Science Foundation of China under Grant No. 71303126 and Shandong Natural Science Foundation under Grant No. ZR2013GQ008. The authors would also like to thank the China Scholarship Council for supporting Changsheng Li. We appreciate the comments of the three reviewers whose insights and suggestions resulted in a much better paper. We also thank our research team members, such as Prof. Zhongmin Lei, and other researchers from WRI, for their constructive and helpful comments and suggestions. In addition, the authors would like to acknowledge the significant help provided by Mark Richey to review and polish the manuscript. NR 63 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 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD MAR 15 PY 2017 VL 190 BP 204 EP 212 DI 10.1016/j.apenergy.2016.12.121 PG 9 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EN4DV UT WOS:000395959100018 ER PT J AU Harun, NF Tucker, D Adams, TA AF Harun, Nor Farida Tucker, David Adams, Thomas A., II TI Technical challenges in operating an SOFC in fuel flexible gas turbine hybrid systems: Coupling effects of cathode air mass flow SO APPLIED ENERGY LA English DT Article DE Open loop characterization; Fuel composition changes; Cathode air mass flow; Fuel cell gas turbine hybrid; Cyber-physical simulations ID CELL; DESIGN; POWER; PERFORMANCE; POLYGENERATION; FLEXIBILITY; BIOMASS; MODEL AB Considering the limited turndown potential of gasification technologies, supplementing a fuel cell turbine hybrid power system with natural gas provides flexibility that could improve economic viability. The dynamic characterization of fuel composition transients is an essential first step in completing the system identification required for controls development. In this work, both open loop and closed loop transient responses of the fuel cell in a solid oxide fuel cell (SOFC) gas turbine (GT) hybrid system to fuel composition changes were experimentally investigated using a cyber-physical fuel cell system. A transition from methane lean syngas to methane rich gases with no turbine speed control was studied. The distributed performance of the fuel cell was analyzed in detail with temporal and spatial resolution across the cell. Dramatic changes in fuel cell system post combustor thermal output or "thermal effluent" resulting from anode composition changes drove turbine transients that caused significant cathode airflow fluctuations, by as much as 8% in less than a minute. In comparing the open loop responses to identical tests conducted under closed loop conditions without significant airflow changes, it was discovered that the cathode airflow change was a major linking event in short-term system transient response. The results suggested that modulating cathode air flow in response to fuel composition changes offers promise for the dynamic control of SOFC/GT hybrid systems with fuel flexibility. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Harun, Nor Farida; Tucker, David] US DOE, Natl Energy Technol Lab, 3610 Collins Ferry Rd, Morgantown, WV 26507 USA. [Adams, Thomas A., II] McMaster Univ, Dept Chem Engn, 1280 Main St West, Hamilton, ON L8S 4L7, Canada. RP Harun, NF (reprint author), US DOE, Natl Energy Technol Lab, 3610 Collins Ferry Rd, Morgantown, WV 26507 USA. EM nor.harun@netl.doe.gov FU U.S Department of Energy; Universiti Teknologi Malaysia FX This work was funded by the U.S Department of Energy Cross-cutting Research program, implemented through the Technology Development & Integration Center, Coal, in The Office of Fossil Energy. The authors would like to thank Nana Zhou, Paolo Pezzini, Valentina Zaccaria, and Dave Ruehl from NETL for their contribution in the execution of the experimentation, and also greatly acknowledge the Universiti Teknologi Malaysia for financial support. NR 41 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 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD MAR 15 PY 2017 VL 190 BP 852 EP 867 DI 10.1016/j.apenergy.2016.12.160 PG 16 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EN4DV UT WOS:000395959100071 ER PT J AU Kim, YS Heidarinejad, M Dahlhausen, M Srebric, J AF Kim, Yang-Seon Heidarinejad, Mohammad Dahlhausen, Matthew Srebric, Jelena TI Building energy model calibration with schedules derived from electricity use data SO APPLIED ENERGY LA English DT Article DE Building energy modeling; Building energy calibration; Commercial buildings; Occupants in building; Building energy simulation ID OFFICE BUILDINGS; SIMULATION; OCCUPANCY; IMPACT; CONSUMPTION AB Building energy models can accurately predict energy performance of buildings, if properly calibrated. This study developed and demonstrated a novel Method to calibrate building energy models based on the occupancy and plug-load schedules derived from metered electric use data. Importantly, this study also proposed an occupancy assessment method applicable to resource limited situation when a building sub-metering system is not available. Furthermore, the developed method can facilitate accurate predictions of building energy performance without a requirement to simultaneously monitor energy use and occupancy rates. The method development process Used data from an office type building (OB1), and further verified the method accuracy with data from two campus buildings (CB1 and CB2). The developed method is novel because it considers interactions of the validated modeled occupancy patterns, processed electricity use patterns, and the calibrated building energy Model results at the hourly level. This approach allows addressing limitations in the Current studies that are not fully capable of modeling occupancy patterns, electricity use patterns, and Calibrated building energy models with this level of granularity. The accuracy of the building energy modeling results increases with the derived occupancy schedules and plug-leads. Specifically, the Coefficient of Variation Root Mean Square Error (CVRMSE) of OB1 building energy modeling results improved from 21% to 12% compared to the modeling results obtained with default schedules. The results from case study buildings CB1 and CB2 show that the accuracy of modeling results increased as the hourly electricity CVRMSE decreased from 128% to 31% and from 156% to 16%, respectively. These improvements are significant, while the developed method is applicable to other office or campus buildings from the category of medium-size commercial buildings. Finally, the identification of actual occupancy rates provides opportunities for inexpensive implementation of occupant-based controllers in buildings. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Kim, Yang-Seon] Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, Whole Bldg Syst Dept, 1 Cyclotron Rd, Berkeley, CA USA. [Heidarinejad, Mohammad; Dahlhausen, Matthew; 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). The authors would like to express gratitude to the colleagues at the Office of Physical Plant (OPP) at the Pennsylvania State University who provided the aggregated metered electricity data for the campus buildings in this study. Authors would like to thank four anonymous reviewers that provided valuable feedback to the content of the paper. NR 36 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 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD MAR 15 PY 2017 VL 190 BP 997 EP 1007 DI 10.1016/j.apenergy.2016.12.167 PG 11 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EN4DV UT WOS:000395959100081 ER PT J AU Feng, C Cui, M Hodge, BM Zhang, J AF Feng, Cong Cui, Mingjian Hodge, Bri-Mathias Zhang, Jie TI A data-driven multi-model methodology with deep feature selection for short-term wind forecasting SO APPLIED ENERGY LA English DT Article DE Wind forecasting; Machine learning; Multi-model; Data-driven; Ensemble forecasting; Feature selection ID ARTIFICIAL NEURAL-NETWORKS; SPEED PREDICTION; BAT ALGORITHM; TIME-SERIES; POWER; MODELS; REGRESSION; WAVELET; ASSIMILATION; MACHINES AB With the growing wind penetration into the power system worldwide, improving wind power forecasting accuracy is becoming increasingly important to ensure continued economic and reliable power system operations. In this paper, a data-driven multi-model wind forecasting methodology is developed with a two-layer ensemble machine learning technique. The first layer is composed of multiple machine learning models that generate individual forecasts. A deep feature selection framework is developed to determine the most suitable inputs to the first layer machine learning models. Then, a blending algorithm is applied in the second layer to create an ensemble of the forecasts produced by first layer models and generate both deterministic and probabilistic forecasts. This two-layer model seeks to utilize the statistically different characteristics of each machine learning algorithm. A number of machine learning algorithms are selected and compared in both layers. This developed multi-model wind forecasting methodology is compared to several benchmarks. The effectiveness of the proposed methodology is evaluated to provide 1-hour-ahead Wind speed forecasting at seven locations of the Surface Radiation network. Numerical results show that comparing to the single-algorithm models, the developed multi-model framework with deep feature selection procedure has improved the forecasting accuracy by up to 30%. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Feng, Cong; Cui, Mingjian; Zhang, Jie] Univ Texas Dallas, Dept Mech Engn, Richardson, TX 75080 USA. [Hodge, Bri-Mathias] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Zhang, J (reprint author), Univ Texas Dallas, Dept Mech Engn, Richardson, TX 75080 USA. EM jiezhang@utdallas.edu FU National Renewable Energy Laboratory (U. S. Department of Energy Prime) [DE-AC36-08GO28308, XGJ-6-62183-01] FX This work was supported by the National Renewable Energy Laboratory under Subcontract No. XGJ-6-62183-01 (under the U. S. Department of Energy Prime Contract No. DE-AC36-08GO28308). NR 54 TC 0 Z9 0 U1 7 U2 7 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 15 PY 2017 VL 190 BP 1245 EP 1257 DI 10.1016/j.apenergy.2017.01.043 PG 13 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EN4DV UT WOS:000395959100101 ER PT J AU Li, SM Sankaranarayanan, SKRS Fan, CH Su, Y Bhethanabotla, VR AF Li, Shuangming Sankaranarayanan, Subramanian K. R. S. Fan, Chunhai Su, Yan Bhethanabotla, Venkat R. TI Achieving Lower Insertion Loss and Higher Sensitivity in a SAW Biosensor via Optimization of Waveguide and Microcavity Structures SO IEEE SENSORS JOURNAL LA English DT Article DE Surface acoustic wave; biosensors; finite element modeling; waveguide; microcavities ID CANCER-PATIENTS; OVARIAN-CANCER; SENSORS; ANGIOSTATIN; LITAO3 AB Achieving low power consumption and high sensitivity is a major obstacle in realizing the potential of surface acoustic wave (SAW) devices in portable sensing applications. In this paper, we demonstrate that an optimal combination of a microcavity structure filled with a low acoustic impedance material in the delay path combined with a suitable wave guide lowers power consumption substantially and improves sensitivity. 3-D finite-element method (FEM) simulations were employed to systematically evaluate the effect of various filling and waveguide materials for similar to 100 MHz devices in ST quartz. Based on the simulated device designs, trends in device performance, and ease of fabrication, SAW sensors were fabricated in ST quartz with tantalum filling of the microcavity array along with an optimal SiO2 wave guide to achieve improvements on the order of 5 dB in insertion loss and nearly ten times the sensitivity compared with an SAW device without these modifications. This paper allows for the possibility of designing and realizing robust SAW sensors for detection at concentration levels of relevance to clinical diagnosis, i. e., sub-ng to ng/mL levels. C1 [Li, Shuangming] Nanjing Univ Sci & Technol, Sch Mech Engn, Nanjing 210094, Peoples R China. [Li, Shuangming] Univ S Florida, Dept Chem & Biomed Engn, Tampa, FL 33620 USA. [Sankaranarayanan, Subramanian K. R. S.] Ctr Nanoscale Mat, Argonne Natl Lab, Argonne, IL 60439 USA. [Fan, Chunhai; Su, Yan] Nanjing Univ Sci & Technol, Sch Mech Engn, Nanjing 210094, Peoples R China. [Bhethanabotla, Venkat R.] Univ S Florida, Dept Chem Biomed Engn, Tampa, FL 33620 USA. RP Bhethanabotla, VR (reprint author), Univ S Florida, Dept Chem Biomed Engn, Tampa, FL 33620 USA. EM shuangming@mail.usf.edu; skrssank@anl.gov; fchh@sinap.ac.cn; suyan@mail.njust.edu.cn; bhethana@usf.edu FU National Science Foundation [CHE-1531590]; China National Science Foundation [61371039, 21105048] FX This work was supported in part by the National Science Foundation under Grant CHE-1531590 and in part by the China National Science Foundation under Grant 61371039 and Grant 21105048. NR 34 TC 0 Z9 0 U1 2 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1530-437X EI 1558-1748 J9 IEEE SENS J JI IEEE Sens. J. PD MAR 15 PY 2017 VL 17 IS 6 BP 1608 EP 1616 DI 10.1109/JSEN.2017.2651102 PG 9 WC Engineering, Electrical & Electronic; Instruments & Instrumentation; Physics, Applied SC Engineering; Instruments & Instrumentation; Physics GA EN3FU UT WOS:000395895200004 ER PT J AU Cetinbas, FC Ahluwalia, RK Kariuki, N De Andrade, V Fongalland, D Smith, L Sharman, J Ferreira, P Rasouli, S Myers, DJ AF Cetinbas, Firat C. Ahluwalia, Rajesh K. Kariuki, Nancy De Andrade, Vincent Fongalland, Dash Smith, Linda Sharman, Jonathan Ferreira, Paulo Rasouli, Somaye Myers, Deborah J. TI Hybrid approach combining multiple characterization techniques and simulations for microstructural analysis of proton exchange membrane fuel cell electrodes SO JOURNAL OF POWER SOURCES LA English DT Article DE PEMFC electrode; Catalyst layer; Electrode microstructure; X-ray computed tomography; Effective transport properties; lonomer film thickness; lonomer size distribution ID DIRECT NUMERICAL-SIMULATION; GAS-DIFFUSION ELECTRODES; CATALYST LAYER; AGGLOMERATE MODEL; COMPUTED-TOMOGRAPHY; NAFION CONTENT; CATHODE MODEL; NANO-CT; PERFORMANCE; PEMFC AB The cost and performance of proton exchange membrane fuel cells strongly depend on the cathode electrode due to usage of expensive platinum (Pt) group metal catalyst and sluggish reaction kinetics. Development of low Pt content high performance cathodes requires comprehensive understanding of the electrode microstructure. In this study, a new approach is presented to characterize the detailed cathode electrode microstructure from nm to gm length scales by combining information from different experimental techniques. In this context, nano-scale X-ray computed tomography (nano-CT) is performed to extract the secondary pore space of the electrode. Transmission electron microscopy (TEM) is employed to determine primary C particle and Pt particle size distributions. X-ray scattering, with its ability to provide size distributions of orders of magnitude more particles than TEM, is used to confirm the TEM-determined size distributions. The number of primary pores that cannot be resolved by nano-CT is approximated using mercury intrusion porosimetry. An algorithm is developed to incorporate all these experimental data in one geometric representation. Upon validation of pore size distribution against gas adsorption and mercury intrusion porosimetry data, reconstructed ionomer size distribution is reported. In addition, transport related characteristics and effective properties are computed by performing simulations on the hybrid microstructure. Published by Elsevier B.V. C1 [Cetinbas, Firat C.; Ahluwalia, Rajesh K.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. [Kariuki, Nancy; Myers, Deborah J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [De Andrade, Vincent] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Fongalland, Dash; Smith, Linda; Sharman, Jonathan] Johnson Matthey, London EC4A 4AB, England. [Ferreira, Paulo; Rasouli, Somaye] Univ Texas Austin, Mech Engn, Austin, TX 78712 USA. RP Cetinbas, FC (reprint author), Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. EM ccetinbas@anl.gov FU U.S. Department of Energy's Fuel Cell Technologies Office; DOE Office of Science [DE-AC02-06CH11357]; U.S. Department of Energy [DE-AC-02-06CH11357] FX This work is part of a collaborative project with Johnson Matthey Fuel Cells, United Technologies Research Center, the University of Texas-Austin, and Indiana University-Purdue University of Indianapolis. The authors wish to thank the U.S. Department of Energy's Fuel Cell Technologies Office (Nancy Garland, program manager) for support. This research used resources of the Advanced Photon Source (APS), a U.S. Department of Energy Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Argonne National Laboratory is managed for the U.S. Department of Energy by the University of Chicago Argonne, LLC, also under contract DE-AC-02-06CH11357. NR 41 TC 0 Z9 0 U1 1 U2 1 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 MAR 15 PY 2017 VL 344 BP 62 EP 73 DI 10.1016/j.jpowsour.2017.01.104 PG 12 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EN4CV UT WOS:000395956300009 ER PT J AU Weissmann, C Hong, TZ Graubner, CA AF Weissmann, Claudia Hong, Tianzhen Graubner, Carl-Alexander TI Analysis of heating load diversity in German residential districts and implications for the application in district heating systems SO ENERGY AND BUILDINGS LA English DT Article DE Load diversity; Peak load; Heat supply; Space heating; Domestic hot water; Residential district; District heating; Dynamic building simulation ID OCCUPANT BEHAVIOR; ENERGY; BUILDINGS AB In recent years, the application of district heating systems for the heat supply of residential districts has been increasing in Germany. Central supply systems can be very efficient due to diverse energy demand profiles which may lead to reduced installed equipment capacity. Load diversity in buildings has been investigated in former studies, especially for the electricity demand. However, little is known about the influence of single building characteristics (such as building envelope or hot water demand) on the overall heating peak load of a residential district. For measuring the diversity, the peak load ratio (PLR) index is used to represent the percentage reduction of peak load of a district system from a simple sum of individual peak loads of buildings. A total of 144 residential building load profiles have been created with the dynamic building simulation software IDA ICE for a theoretical analysis in which the PLR reaches 15%. Within this study, certain district features are identified which lead to higher diversity. Furthermore, these results are used in a district heating simulation model which confronts the possible advantage of reduced installed capacity with the practical disadvantage of heat distribution losses. Likewise, the influence of load density and the districtis building structure can be analyzed. This study shows that especially in districts with high load density, which consist of newly constructed buildings with low supply temperature and high influence of the hot water demand, the advantages of load diversity can be exploited. (C) 2017 Elsevier B.V. All rights reserved. C1 [Weissmann, Claudia; Graubner, Carl-Alexander] Tech Univ Darmstadt, Inst Concrete & Masonry Struct, Franziska Braun Str 3, D-64287 Darmstadt, Germany. [Hong, Tianzhen] Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Weissmann, C (reprint author), Tech Univ Darmstadt, Inst Concrete & Masonry Struct, Franziska Braun Str 3, D-64287 Darmstadt, Germany. EM weissmann@massivbau.tu-darmstadt.de; THong@lbl.gov; graubner@massivbau.tu-darmstadt.de FU DFG in the framework of the Excellence Initiative; Darmstadt Graduate School of Excellence Energy Science and Engineering [GSC 1070]; U.S. Department of Energy [DE-AC02-05CH11231] FX This work was financially supported by the DFG in the framework of the Excellence Initiative, Darmstadt Graduate School of Excellence Energy Science and Engineering (GSC 1070). This work is also supported by the Assistant Secretary fot Energy Efficiency and Renewable Energy of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 37 TC 0 Z9 0 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 15 PY 2017 VL 139 BP 302 EP 313 DI 10.1016/j.enbuild.2016.12.096 PG 12 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA EM8YZ UT WOS:000395599200029 ER PT J AU Zhang, Q Yan, D An, JJ Hong, TZ Tian, W Sun, K AF Zhang, Qi Yan, Da An, Jingjing Hong, Tianzhen Tian, Wei Sun, Kaiyu TI Spatial distribution of internal heat gains: A probabilistic representation and evaluation of its influence on cooling equipment sizing in large office buildings SO ENERGY AND BUILDINGS LA English DT Article DE Internal heat gain; Spatial diversity; Stochastic Spatial distribution; Air handling unit; Equipment sizing; Chiller plant ID SENSITIVITY-ANALYSIS; UNCERTAINTY ANALYSIS; PERFORMANCE SIMULATION; PRACTICAL APPLICATION; OCCUPANCY; PATTERNS; BEHAVIOR; LOAD AB Internal heat gains from occupants, lighting, and plug loads are significant components of the space cooling load in an office building. Internal heat gains vary with time and space. The spatial diversity is significant, even for spaces with the same function in the same building. The stochastic nature of internal heat gains makes determining the peak cooling load to size air-conditioning systems a challenge. The traditional conservative practice of considering the largest internal heat gain among spaces and applying safety factors overestimates the space cooling load, which leads to oversized air-conditioning equipment and chiller plants. In this study, a field investigation of several large office buildings in China led to the development of a new probabilistic approach that represents the spatial diversity of the design internal heat gain of each tenant as a probability distribution function. In a large office building, a central chiller plant serves all air handling units (AHUs), with each AHU serving one or more floors of the building. Therefore, the spatial diversity should be considered differently when the peak cooling loads to size the AHUs and chillers are calculated. The proposed approach considers two different levels of internal heat gains to calculate the peak cooling loads and size the AHUs and chillers in order to avoid oversizing, improve the overall operating efficiency, and thus reduce energy use. (C)2017 Elsevier B.V. All rights reserved. C1 [Zhang, Qi; Yan, Da; An, Jingjing] Tsinghua Univ, Sch Architecture, Building Energy Res Ctr, Beijing, Peoples R China. [Hong, Tianzhen; Sun, Kaiyu] Lawrence Berkeley Natl Lab, Building Technol & Urban Syst Div, Berkeley, CA 94720 USA. [Tian, Wei] Tianjin Univ Sci & Tecnol, Coll Mech Engn, Tianjin, Peoples R China. RP Yan, D (reprint author), Tsinghua Univ, Sch Architecture, Building Energy Res Ctr, Beijing, Peoples R China. EM zqi2007@sina.com; yanda@tsinghua.edu.cn; ajj14@mails.tsinghua.edu.cn; thong@lbl.gov; tjtianjin@l26.com; ksun@lbl.gov OI Tian, Wei/0000-0003-3447-2287 FU Engineering and Physical Sciences Research Council (EPSRC) [EP/N009703/1]; National Natural Science Foundation of China (NSFC) [51561135001]; U.S. Department of Energy [DE-ACO2-05CH11231]; National Science Foundation of China, China [51521005] FX This work was supported by (1) the Engineering and Physical Sciences Research Council (EPSRC) (Grant number EP/N009703/1) and the National Natural Science Foundation of China (NSFC) (Grant number 51561135001) for the Total Performance of Low Carbon Buildings in China and the UK; (2) the Assistant Secretary for Energy Efficiency and Renewable Energy, the U.S. Department of Energy (Grant number DE-ACO2-05CH11231); (3) Swire Properties which provided the investigation data, and (4) Innovative Research Groups of the National Science Foundation of China, China (Grant number 51521005). NR 38 TC 0 Z9 0 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 15 PY 2017 VL 139 BP 407 EP 416 DI 10.1016/j.enbuild.2017.01.044 PG 10 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA EM8YZ UT WOS:000395599200038 ER PT J AU Law, AB Sapienza, PJ Zhang, J Zuo, XB Petit, CM AF Law, Anthony B. Sapienza, Paul J. Zhang, Jun Zuo, Xiaobing Petit, Chad M. TI Native State Volume Fluctuations in Proteins as a Mechanism for Dynamic Allostery SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID THERMODYNAMIC FLUCTUATIONS; CONFORMATIONAL ENSEMBLES; PRESSURE PERTURBATION; THERMAL-EXPANSION; NMR RELAXATION; PDZ DOMAIN; TEMPERATURE; DEPENDENCE; PACKING; SIZE AB Allostery enables tight regulation of protein function in the cellular environment. Although existing models of allostery are firmly rooted in the current structure function paradigm, the mechanistic basis for allostery in the absence of structural change remains unclear. In this study, we show that a typical globular protein is able to undergo significant changes in volume under native conditions while exhibiting no additional changes in protein structure. These native state volume fluctuations were found to correlate with changes in internal motions that were previously recognized as a source of allosteric entropy. This finding offers a novel mechanistic basis for allostery in the absence of canonical structural change. The unexpected observation that function can be derived from expanded, low density protein states has broad implications for our understanding of allostery and suggests that the general concept of the native state be expanded to allow for more variable physical dimensions with looser packing. C1 [Law, Anthony B.] Univ Washington, Dept Otolaryngol Head & Neck Surg, Seattle, WA 98195 USA. [Sapienza, Paul J.] Univ N Carolina, Eshelman Sch Pharm, Div Chem Biol & Med Chem, Chapel Hill, NC 27599 USA. [Zhang, Jun] Univ Alabama Birmingham, Dept Chem, Birmingham, AL 35294 USA. [Zuo, Xiaobing] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Petit, Chad M.] Univ Alabama Birmingham, Dept Biochem & Mol Genet, Birmingham, AL 35294 USA. RP Petit, CM (reprint author), Univ Alabama Birmingham, Dept Biochem & Mol Genet, Birmingham, AL 35294 USA. EM cpetit@uab.edu FU NIH [F32GM082006]; UAB institutional funds; DOE Office of Science [DE-AC02-06CH11357] FX This work was funded by NIH F32GM082006 and UAB institutional funds (C.M.P.) The SAXS measurements were performed at beamline 12-ID-B of Advanced Photon Source at Argonne National Laboratory. 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. NR 29 TC 0 Z9 0 U1 3 U2 3 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 15 PY 2017 VL 139 IS 10 BP 3599 EP 3602 DI 10.1021/jacs.6b12058 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EO6KN UT WOS:000396801300004 PM 28094513 ER PT J AU Mosquera, MA Jackson, NE Fauvell, TJ Kelley, MS Chen, LX Schatz, GC Ratner, MA AF Mosquera, Martin A. Jackson, Nicholas E. Fauvell, Thomas J. Kelly, Matthew S. Chen, Lin X. Schatz, George C. Ratner, Mark A. TI Exciton Absorption Spectra by Linear Response Methods: Application to Conjugated Polymers SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID DENSITY-FUNCTIONAL THEORY; CORRELATED MOLECULAR CALCULATIONS; COMPACT EFFECTIVE POTENTIALS; EXPONENT BASIS-SETS; GAUSSIAN-BASIS SETS; STATE ABSORPTION; ORBITAL METHODS; ATOMS; APPROXIMATION; EFFICIENT AB The theoretical description of the time-homo evolution of excitons requires, as an initial step, the calculation of their spectra, which has been inaccessible to most users due to the high computational scaling of conventional algorithms and accuracy issues caused by common density functionals. Previously (J. Chem. Phys. 2016, 144, 204105), we developed a simple method that resolves these issues. Our scheme is based on a two-step calculation in which a linear -response TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a second linear -response TDDFT calculation is used to determine the spectrum of excitations homo-1 relative to the excitonic state. Herein, we apply this theory to study near -infrared absorption spectra of excitons in oligomers of the ubiquitous conjugated polymers poly(3-hexylthiophene) (P3HT), poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV), and poly(benzodithiophene-thieno[3,4-b]thiophene) (PTB7). For P3HT and MEH-PPV oligomers, the calculated intense absorption bands converge at the longest wavelengths for 10 monomer units, and show strong consistency with experimental measurements. The calculations confirm that the exciton spectral features in MEH-PPV overlap with those of the bipolaron formation. In addition, our calculations identify the exciton absorption bands in transient absorption spectra measured by our group for oligomers (1, 2, and 3 units) of PTB7. For all of the cases studied, we report the dominant orbital excitations contributing to the optically active excited state excited state transitions, and suggest a simple rule to identify absorption peaks at the longest wavelengths. We suggest our methodology could be considered for further developments in theoretical transient spectroscopy to include nonadiabatic effects, coherences, and to describe the formation of species such as charge -transfer states and polaron pairs. C1 [Mosquera, Martin A.; Jackson, Nicholas E.; Fauvell, Thomas J.; Kelly, Matthew S.; Chen, Lin X.; Schatz, George C.; Ratner, Mark A.] Northwestern Univ, Mat Res Ctr, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Jackson, Nicholas E.; Chen, Lin X.] Chem Sci & Engn Div, Argonne Natl Lab, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Ratner, MA (reprint author), Northwestern Univ, Mat Res Ctr, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM ratner@northwestern.edu OI Schatz, George/0000-0001-5837-4740 FU Ultrafast Initiative of the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, through Argonne National Laboratory [DE-AC02-06CH11357]; ANSER Center, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001059]; Northwestern University FX We acknowledge support for this work from the Ultrafast Initiative of the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, through Argonne National Laboratory under contract no. DE-AC02-06CH11357. The PTB7 spectral studies are supported by 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. N.E.J. thanks Northwestern University for funding from a Presidential Fellowship. 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 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD MAR 15 PY 2017 VL 139 IS 10 BP 3728 EP 3735 DI 10.1021/jacs.6b12405 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EO6KN UT WOS:000396801300026 PM 28225612 ER PT J AU Trigg, EB Stevens, MJ Winey, KI AF Trigg, Edward B. Stevens, Mark J. Winey, Karen I. TI Chain Folding Produces a Multilayered Morphology in a Precise Polymer: Simulations and Experiments SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID MOLECULAR-WEIGHT POLYETHYLENE; SUBSTITUTED POLYETHYLENE.; ADMET POLYMERIZATION; IONIC-CONDUCTIVITY; RAMAN-SPECTROSCOPY; CRYSTAL-STRUCTURE; SOLID-STATE; ELECTROLYTES; COPOLYMERS; ACID AB Precise control over polymer architecture unlocks the potential for engineered self-assembled crystal structures with useful features on the nanometer length scale. Here we elucidate the structure of the ordered phase of a semicrystalline, functional polyethylene having a precise linear architecture, namely, pendant carboxylic acid groups precisely every 21st backbone carbon atom. By comparing the results of atomistic molecular dynamics simulations with experimental X-ray scattering and Raman spectroscopy data, we find that the polymer chains are folded in a hairpin manner near each carboxylic acid group, giving rise to multiple embedded layers of functional groups that have an interlayer distance of 2.5 nm. This is in contrast to other precise polyethylenes, where the chains are mostly trans within the crystals. Such layers could act as two-dimensional pathways for ionic or molecular transport given an appropriate choice of functional group. C1 [Trigg, Edward B.; Winey, Karen I.] Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. [Stevens, Mark J.] Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA. RP Winey, KI (reprint author), Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. EM winey@seas.upenn.edu FU Army Research Office [W911NF-13-1-0363]; National Science Foundation (NSF) [1506726]; NSF [1545884, DMR-0923245]; 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]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We acknowledge funding from the Army Research Office (W911NF-13-1-0363), the National Science Foundation (NSF) (1506726), and NSF (1545884). This material is based upon work 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. 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 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 thank Matthew Brukman for Raman guidance and acknowledge NSF Major Research Instrumentation Grant DMR-0923245. We thank the authors of ref 43 for the use of X-ray scattering data and Amalie L. Frischknecht and L. Robert Middleton for useful discussions. We acknowledge Prof. Kenneth B. Wagener and his research grow who previously supplied p21AA for our joint publications.3,20,43 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 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD MAR 15 PY 2017 VL 139 IS 10 BP 3747 EP 3755 DI 10.1021/jacs.6b12817 PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EO6KN UT WOS:000396801300028 PM 28263591 ER PT J AU Elsohly, AM MacDonald, JI Hentzen, NB Aanei, IL El Muslemany, KM Francis, MB AF ELSohly, Adel M. MacDonald, James I. Hentzen, Nina B. Aanei, Ioana L. El Muslemany, Kareem M. Francis, Matthew B. TI ortho-Methoxyphenols as Convenient Oxidative Bioconjugation Reagents with Application to Site-Selective Heterobifunctional Cross-Linkers SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID CHEMICAL PROTEIN MODIFICATION; DRUG-DELIVERY; AMINOPHENOLS; ANILINES; LINKING; CANCER; CELLS; BACTERIOPHAGE-MS2; ASSEMBLIES; STRATEGIES AB The synthesis of complex protein-based bioconjugates has been facilitated greatly by recent developments in chemoselective methods for biomolecular modification. The oxidative coupling of oaminophenols or catechols with aniline functional groups is chemoselective, mild, and rapid; however, the oxidatively sensitive nature of the electron-rich aromatics and the paucity of commercial sources pose some obstacles to the general use of these reactive strategies. Herein, we identify o-methoxyphenols as air-stable, commercially available aniline derivatives that undergo efficient oxidative couplings with anilines in selective the presence of periodate as oxidant. Mechanistic considerations informed the development of a preoxidation protocol that can greatly reduce the amount of periodate necessary for effective coupling. The stability and versatility of these reagents was demonstrated through the synthesis of complex protein protein bioconjugates using a site-selective heterobifunctional cross-linker comprising both o-methoxyphenol and 2-pyridinecarboxaldehyde moieties. This compound was used to link epidermal growth factor to genome-free MS2 viral capsids, affording nanoscale delivery vectors that can target a variety of cancer cell types. C1 [ELSohly, Adel M.; MacDonald, James I.; Hentzen, Nina B.; Aanei, Ioana L.; El Muslemany, Kareem M.; Francis, Matthew B.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [El Muslemany, Kareem M.; Francis, Matthew B.] Div Sci Mat, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Hentzen, Nina B.] ETH, DCHAB, Organ Chem Lab, CH-8093 Zurich, Switzerland. RP Francis, MB (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM mbfrancis@berkeley.edu FU NSF [CHE-1413666]; NIH [R21 EB018055]; DOD Breast Cancer Research Program [W81XWH-14-0400]; Berkeley Chemical Biology Graduate Program [1 T32 GMO66698]; Fulbright Scholarship FX The N-terminal chemistry described in this work was supported by the NSF (CHE-1413666). The studies of MS2-EGF conjugates were supported by the NIH (R21 EB018055). A.M.E. was supported by the DOD Breast Cancer Research Program (W81XWH-14-0400). J.I.M. and I.L.A. were supported by the Berkeley Chemical Biology Graduate Program (Training Grant 1 T32 GMO66698). N.B.H. was supported by a Fulbright Scholarship. NR 38 TC 0 Z9 0 U1 3 U2 3 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 15 PY 2017 VL 139 IS 10 BP 3767 EP 3773 DI 10.1021/jacs.6b12966 PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA EO6KN UT WOS:000396801300030 PM 28207247 ER PT J AU Sadati, M Ramezani-Dakhel, H Bu, W Sevgen, E Liang, Z Erol, C Rahimi, M Qazvin, NT Lin, BH Abbott, NL Roux, B Schlossman, ML de Pablo, JJ AF Sadati, Monirosadat Ramezani-Dakhel, Hadi Bu, Wei Sevgen, Emre Liang, Zhu Erol, Cem Rahimi, Mohammad Qazvin, Nader Taheri Lin, Binhua Abbott, Nicholas L. Roux, Benoit Schlossman, Mark L. de Pablo, Juan J. TI Molecular Structure of Canonical Liquid Crystal Interfaces SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID X-RAY REFLECTIVITY; AQUEOUS INTERFACES; SURFACE; DISPLAYS; TRANSITION; SIMULATION; DYNAMICS; PHASE; SCATTERING; PROFILE AB Numerous applications of liquid crystals rely on control of molecular orientation at an interface. However, little is known about the precise molecular structure of such interfaces. In this work, synchrotron X-ray reflectivity measurements, accompanied by large-scale atomistic molecular dynamics simulations, are used for the first time to reconstruct the air-liquid crystal interface of a nematic material, namely, 4-pentyl-4'-cyanobiphenyl (5CB). The results are compared to those for 4-octyl-4'-cyanobiphenyl (8CB) which, in addition to adopting isotropic and nematic states, can also form a smectic phase. Our findings indicate that the air interface imprints a highly ordered structure into the material; such a local structure then propagates well into the bulk of the liquid crystal, particularly for nematic and smectic phases. C1 [Sadati, Monirosadat; Ramezani-Dakhel, Hadi; Sevgen, Emre; Rahimi, Mohammad; Qazvin, Nader Taheri; de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Ramezani-Dakhel, Hadi; Roux, Benoit] Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA. [Bu, Wei; Lin, Binhua] Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60637 USA. [Liang, Zhu; Erol, Cem; Schlossman, Mark L.] Univ Illinois, Dept Phys, Chicago, IL 60680 USA. [Abbott, Nicholas L.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. [Sadati, Monirosadat; Qazvin, Nader Taheri; de Pablo, Juan J.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP de Pablo, JJ (reprint author), Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.; Roux, B (reprint author), Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA.; Schlossman, ML (reprint author), Univ Illinois, Dept Phys, Chicago, IL 60680 USA.; de Pablo, JJ (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM roux@uchicago.edu; schloss@uic.edu; depablo@uchicago.edu FU NSF [DMR-1420709, DMR-1121288]; U.S. Army Research Office through the MURI program [W911NF-15-1-0568]; DOE, BES, Materials Science Division, through the Midwest Integrated Center for Computational Materials (MICCoM); Division of Chemistry (CHE); Division of Materials Research (DMR); National Science Foundation [NSF/CHE-1346572]; U.S. DOE [DE-AC02-06CH11357] FX We would like to thank Dr. Abelardo Ramirez-Hernandez for his help with performing some of the molecular dynamics simulations. The simulations of structure and deformation of structured liquid crystal interfaces and the analysis of the X-ray reflectivity data were supported by NSF DMR-1420709. The design of triggerable materials based on liquid crystals with engineered bulk responses to interfacial perturbations was supported by the U.S. Army Research Office through the MURI program (W911NF-15-1-0568). The experimental assembly of supported liquid crystal films for characterization by reflectivity was supported by NSF DMR-1121288. The validation of force fields for prediction of liquid crystal structure from first principles was supported by DOE, BES, Materials Science Division, through the Midwest Integrated Center for Computational Materials (MICCoM). ChemMatCARS Sector 15 is principally supported by the Divisions of Chemistry (CHE) and Materials Research (DMR), National Science Foundation, under grant number NSF/CHE-1346572. 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-ACO2-06CH11357. We acknowledge the University of Chicago Research Computing Center for allocation of computing resources. We further acknowledge the computing resources provided on Blues, a high-performance computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 38 TC 0 Z9 0 U1 3 U2 3 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 15 PY 2017 VL 139 IS 10 BP 3841 EP 3850 DI 10.1021/jacs.7b00167 PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA EO6KN UT WOS:000396801300038 PM 28177227 ER PT J AU Saha, SK AF Saha, Sourabh K. TI Sensitivity of the mode locking phenomenon to geometric imperfections during wrinkling of supported thin films SO INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES LA English DT Article DE Wrinkles; Buckling; Bilayer wrinkling; Mesh perturbation; Perturbation sensitivity ID SURFACES; NANOCHANNELS; PROTEIN AB Although geometric imperfections have a detrimental effect on buckling, imperfection sensitivity has not been well studied in the past during design of sinusoidal micro and nano-scale structures via wrinkling of supported thin films. This is likely because one is more interested in predicting the shape/size of the resultant patterns than the buckling bifurcation onset strain during fabrication of such wrinkled structures. Herein, I have demonstrated that even modest geometric imperfections alter the final wrinkled mode shapes via the mode locking phenomenon wherein the imperfection mode grows in exclusion to the natural mode of the system. To study the effect of imperfections on mode locking, I have (i) developed a finite element mesh perturbation scheme to generate arbitrary geometric imperfections in the system and (ii) performed a parametric study via finite element methods to link the amplitude and period of the sinusoidal imperfections to the observed wrinkle mode shape and size. Based on this, a non-dimensional geometric parameter has been identified that characterizes the effect of imperfection on the mode locking phenomenon-the equivalent imperfection size. An upper limit for this equivalent imperfection size has been identified via a combination of analytical and finite element modeling. During compression of supported thin films, the system gets "locked" into the imperfection mode if its equivalent imperfection size is above this critical limit. For the polydimethylsiloxane/glass bilayer with a wrinkle period of 2 gm, this mode lock-in limit corresponds to an imperfection amplitude of 32 nm for an imperfection period of 5 mu m and 8 nm for an imperfection period of 0.8 mu m. Interestingly, when the non-dimensional critical imperfection size is scaled by the bifurcation onset strain, the scaled critical size depends solely on the ratio of the imperfection to natural periods. Thus, the computational data generated here can be generalized beyond the specific natural periods and bilayer systems studied to enable deterministic design of a variety of wrinkled micro and nano-scale structures. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Saha, Sourabh K.] Lawrence Livermore Natl Lab, Mat Engn Div, 7000 East Ave,POB 808,L-229, Livermore, CA 94550 USA. RP Saha, SK (reprint author), Lawrence Livermore Natl Lab, Mat Engn Div, 7000 East Ave,POB 808,L-229, Livermore, CA 94550 USA. EM saha5@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; LLNL [LLNL-JRNL-706663] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. The author utilized the postdoctoral funding for independent research available at LLNL for this work. Article #LLNL-JRNL-706663. NR 31 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 0020-7683 EI 1879-2146 J9 INT J SOLIDS STRUCT JI Int. J. Solids Struct. PD MAR 15 PY 2017 VL 109 BP 166 EP 179 DI 10.1016/j.ijsolstr.2017.01.018 PG 14 WC Mechanics SC Mechanics GA EK6YH UT WOS:000394071700016 ER PT J AU Kyle, JE Casey, CP Stratton, KG Zink, EM Kim, YM Zheng, XY Monroe, ME Weitz, KK Bloodsworth, KJ Orton, DJ Ibrahim, YM Moore, RJ Lee, CG Pedersen, C Orwoll, E Smith, RD Burnum-Johnson, KE Baker, ES AF Kyle, Jennifer E. Casey, Cameron P. Stratton, Kelly G. Zink, Erika M. Kim, Young-Mo Zheng, Xueyun Monroe, Matthew E. Weitz, Karl K. Bloodsworth, Kent J. Orton, Daniel J. Ibrahim, Yehia M. Moore, Ronald J. Lee, Christine G. Pedersen, Catherine Orwoll, Eric Smith, Richard D. Burnum-Johnson, Kristin E. Baker, Erin S. TI Comparing identified and statistically significant lipids and polar metabolites in 15-year old serum and dried blood spot samples for longitudinal studies SO RAPID COMMUNICATIONS IN MASS SPECTROMETRY LA English DT Article ID MASS-SPECTROMETRY; FATTY-ACIDS; PROTEOMICS DATA; FILTER-PAPER; TERM STABILITY; ION MOBILITY; DEGREES-C; FRAGMENTATION; LIPOPROTEINS; METABOLOMICS AB RATIONALE: The use of dried blood spots (DBS) has many advantages over traditional plasma and serum samples such as the smaller blood volume required, storage at room temperature, and ability to sample in remote locations. However, understanding the robustness of different analytes in DBS samples is essential, especially in older samples collected for longitudinal studies. METHODS: Here we analyzed the stability of polar metabolites and lipids in DBS samples collected in 2000-2001 and stored at room temperature. The identified and statistically significant molecules were then compared to matched serum samples stored at-80 degrees C to determine if the DBS samples could be effectively used in a longitudinal study following metabolic disease. RESULTS: A total of 400 polar metabolites and lipids were identified in the serum and DBS samples using gas chromatograph/mass spectrometry (GC/MS), liquid chromatography (LC)/MS, and LC/ion mobility spectrometry-MS (LC/IMS-MS). The identified polar metabolites overlapped well between the sample types, though only one statistically significant metabolite was conserved in a case-control study of older diabetic males with low amounts of high-density lipoproteins and high body mass indices, triacylglycerides and glucose levels when compared to non-diabetic patients with normal levels, indicating that degradation in the DBS samples affects polar metabolite quantitation. Differences in the lipid identifications indicated that some oxidation occurs in the DBS samples. However, 36 statistically significant lipids correlated in both sample types. CONCLUSIONS: The difference in the number of statistically significant polar metabolites and lipids indicated that the lipids did not degrade to as great of a degree as the polar metabolites in the DBS samples and lipid quantitation was still possible. Copyright (c) 2016 John Wiley & Sons, Ltd. C1 [Kyle, Jennifer E.; Casey, Cameron P.; Zink, Erika M.; Kim, Young-Mo; Zheng, Xueyun; Monroe, Matthew E.; Weitz, Karl K.; Bloodsworth, Kent J.; Orton, Daniel J.; Ibrahim, Yehia M.; Moore, Ronald J.; Smith, Richard D.; Burnum-Johnson, Kristin E.; Baker, Erin S.] Pacific Northwest Natl Lab, Earth & Biol Sci Directorate, Richland, WA 99352 USA. [Stratton, Kelly G.] Pacific Northwest Natl Lab, Nat Secur Directorate, Richland, WA 99352 USA. [Lee, Christine G.; Pedersen, Catherine; Orwoll, Eric] Oregon Hlth & Sci Univ, Dept Med, Bone & Mineral Unit, Portland, OR 97201 USA. [Lee, Christine G.] Portland VA Med Ctr, Res Serv, Portland, OR USA. RP Burnum-Johnson, KE; Baker, ES (reprint author), 902 Battelle Blvd,POB 999,MSIN K8-98, Richland, WA 99352 USA. EM kristin.burnum-johnson@pnnl.gov; erin.baker@pnnl.gov RI Kim, Young-Mo/D-3282-2009; OI Kim, Young-Mo/0000-0002-8972-7593; Zheng, Xueyun/0000-0001-9782-4521 FU National Institute of Environmental Health Sciences of the NIH [R01 ES022190]; NIH Eunice Kennedy Shriver National Institute of Child Health and Human Development [R21 HD084788]; National Institute of General Medical Sciences [P41 GM103493]; Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory; U.S. Department of Energy Office of Biological and Environmental Research Genome Sciences Program; National Institute of Allergy and Infectious Diseases [U19 AI106772]; National Institute on Aging (NIA); National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIAMS); National Center for Advancing Translational Sciences (NCATS); NIH Roadmap for Medical Research [U01 AG027810, U01 AG042124, U01 AG042139, U01 AG042140, U01 AG042143, U01 AG042145, U01 AG042168, U01 AR066160, UL1 TR000128]; DOE [DE-AC05-76RL0 1830] FX The authors would like to thank Nathan Johnson for assistance in preparing the figures. Portions of this research were supported by grants from the National Institute of Environmental Health Sciences of the NIH (R01 ES022190), NIH Eunice Kennedy Shriver National Institute of Child Health and Human Development (R21 HD084788), National Institute of General Medical Sciences (P41 GM103493), and the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory. This research utilized capabilities developed by the Pan-omics program (funded by the U.S. Department of Energy Office of Biological and Environmental Research Genome Sciences Program) and by the National Institute of Allergy and Infectious Diseases under grant U19 AI106772. The Osteoporotic Fractures in Men (MrOS) Study in the US was supported by the National Institute on Aging (NIA), the National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIAMS), the National Center for Advancing Translational Sciences (NCATS), and NIH Roadmap for Medical Research under the following grant numbers: U01 AG027810, U01 AG042124, U01 AG042139, U01 AG042140, U01 AG042143, U01 AG042145, U01 AG042168, U01 AR066160, and UL1 TR000128. This work was performed in the W. R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a DOE national scientific user facility at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the DOE under contract DE-AC05-76RL0 1830. NR 56 TC 0 Z9 0 U1 2 U2 2 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 MAR 15 PY 2017 VL 31 IS 5 BP 447 EP 456 DI 10.1002/rcm.7808 PG 10 WC Biochemical Research Methods; Chemistry, Analytical; Spectroscopy SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy GA EL3IK UT WOS:000394512600006 PM 27958645 ER PT J AU Chen, Y Wang, H Kirk, MA Li, M Wang, J Zhang, X AF Chen, Y. Wang, H. Kirk, M. A. Li, M. Wang, J. Zhang, X. TI Radiation induced detwinning in nanotwinned Cu SO SCRIPTA MATERIALIA LA English DT Article ID STACKING-FAULT TETRAHEDRA; CENTERED-CUBIC METALS; TWIN BOUNDARIES; IN-SITU; GRAIN-BOUNDARIES; VACANCY CLUSTERS; DAMAGE; KINETICS; ALLOYS; DISLOCATIONS AB Superior radiation tolerance has been experimentally examined in nanotwinned metals. The stability of nanotwinned structure under radiation is the key factor for advancing the application of nanotwinned metals for nuclear reactors. We thus performed in situ radiation tests for nanotwinned Cu with various twin thicknesses inside a transmission electron microscope. We found that there is a critical twin thickness (10 nm), below which, radiation induced detwinning is primarily accomplished through migration of incoherent twin boundaries. Detwinning is faster for thinner twins in this range, while thicker twins are more stable. Published by Elsevier Ltd on behalf of Acta Materialia Inc. C1 [Chen, Y.; Wang, H.; Zhang, X.] 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.] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA. [Kirk, M. A.; Li, M.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. [Wang, J.] Univ Nebraska, Mech & Mat Engn, Lincoln, NE 68588 USA. [Zhang, X.] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA. [Zhang, X.] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. RP Chen, Y; Zhang, X (reprint author), Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77843 USA.; Chen, Y (reprint author), Los Alamos Natl Lab, MPA CINT, Los Alamos, NM 87545 USA.; Zhang, X (reprint author), Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA.; Zhang, X (reprint author), Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. EM youxing@lanl.gov; xzhang98@purdue.edu FU NSF-DMR-Metallic Materials and Nanostructures Program [1643915]; U.S. Office Naval Research [N00014-16-1-2778]; DOE Office of Nuclear Energy [DE-AC02-06CH11357] FX We acknowledge financial support by NSF-DMR-Metallic Materials and Nanostructures Program under grant no. 1643915. HW acknowledges the funding support for the U.S. Office Naval Research (N00014-16-1-2778). The electron microscopy with in situ ion irradiation was accomplished at Argonne National Laboratory at the IVEM-Tandem Facility, a U.S. Department of Energy Facility funded by the DOE Office of Nuclear Energy, operated under Contract No. DE-AC02-06CH11357 by U Chicago, Argonne, LLC. We also acknowledge the use 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. NR 53 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 1359-6462 J9 SCRIPTA MATER JI Scr. Mater. PD MAR 15 PY 2017 VL 130 BP 37 EP 41 DI 10.1016/j.scriptamat.2016.10.033 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EK8SI UT WOS:000394194200008 ER PT J AU Wu, AS Brown, DW Clausen, B Elmer, JW AF Wu, Amanda S. Brown, Donald W. Clausen, Bjorn Elmer, John W. TI The influence of impurities on the crystal structure and mechanical properties of additive manufactured U-14 at.% Nb SO SCRIPTA MATERIALIA LA English DT Article DE Additive manufacturing; Laser powder processing; Neutron diffraction; Superelasticity; Martensitic phase transformations ID BEHAVIOR; DIFFRACTION; ALLOY AB Uranium-niobium alloys can exist with significantly different microstructures and mechanical properties, heavily influenced by thermomechanical processing history and impurities. Here, the influence of Ti and other impurities is studied on uranium-14 at.% niobium additively manufactured using laser powder bed fusion. Two different metallic impurity levels were investigated and a Nb equivalent (Nb-eq) composition is defined to represent the impurities. In-situ neutron diffraction during compression loading shows that increased Nb-eq promotes the formation of gamma degrees-tetragonal phase at the expense of alpha"-monoclinic phase, resulting in 2x higher yield strength than water quenched alpha" and a strain induced transformation to alpha" with superelastic strains to 4.5%. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Wu, Amanda S.; Elmer, John W.] Lawrence Livermore Natl Lab, Mat Engn Div, 7000 East Ave, Livermore, CA 94550 USA. [Brown, Donald W.; Clausen, Bjorn] Los Alamos Natl Lab, Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87545 USA. RP Wu, AS (reprint author), Lawrence Livermore Natl Lab, Mat Engn Div, 7000 East Ave, Livermore, CA 94550 USA. EM wu36@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; National Nuclear Security Administration FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344, and has benefited from the use of the Lujan Neutron Scattering Center at LANSCE, which is funded by the National Nuclear Security Administration. NR 18 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 1359-6462 J9 SCRIPTA MATER JI Scr. Mater. PD MAR 15 PY 2017 VL 130 BP 59 EP 63 DI 10.1016/j.scriptamat.2016.11.010 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EK8SI UT WOS:000394194200013 ER PT J AU Sridharan, N Isheim, D Seidman, DN Babu, SS AF Sridharan, N. Isheim, D. Seidman, D. N. Babu, S. S. TI Colossal super saturation of oxygen at the iron-aluminum interfaces fabricated using solid state welding SO SCRIPTA MATERIALIA LA English DT Article DE Solid state welding; Oxide dispersion; Atom probe tomography ID VACANCY FORMATION ENERGIES; REDUCING GRAIN-BOUNDARY; ATOM-PROBE MICROSCOPY; SOLUTE SEGREGATION; DISLOCATION LINE; ALLOY; MICROSTRUCTURES; STABILITY; STRENGTH AB Solid state joining is achieved in three steps, (i) interface asperity deformation, (ii) oxide dispersion, followed by (iii) atomic contact and bonding. Atomically clean metallic surfaces without an oxide layer bond spontaneously. Despite its importance the oxide dispersion mechanism is not well studied. In this work the first ever atom probe study of iron-aluminum solid state welds show that the oxygen concentration at the interface is 20 at.%. This is significantly lower than any equilibrium oxide concentration. We therefore propose that the high-strain rate deformation at the interfaces renders the oxide unstable resulting in the observed concentration of oxygen. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Sridharan, N.; Babu, S. S.] Univ Tennessee Knoxville, Dept Mech Biomed & Aerosp Engn, Knoxville, TN 37996 USA. [Sridharan, N.; Babu, S. S.] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Oak Ridge, TN 37831 USA. [Isheim, D.; Seidman, D. N.] Northwestern Univ, Ctr Atom Probe, Evanston, IL 60208 USA. [Isheim, D.; Seidman, D. N.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. RP Sridharan, N (reprint author), Univ Tennessee Knoxville, Dept Mech Biomed & Aerosp Engn, Knoxville, TN 37996 USA. EM niyanth.sridharan@gmail.com FU Israeli Ministry of Defense (IMOD) [1000309377]; NSF-MRI [DMR-0420532]; ONR-DURIP [N00014-0400798, N00014-0610539, N00014-0910781]; Initiative for Sustainability and Energy at Northwestern University (ISEN); Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource [NSF NNCI-1542205]; MRSEC program through Northwestern's Materials Research Center [NSF DMR-1121262]; International Institute for Nanotechnology (IIN); Keck Foundation; State of Illinois, through the IIN; US Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-000R22725]; UT-Battelle, LLC FX The authors thank Prof Marcelo Dapino and Dr. Paul. J. Wolcott at the Ohio State University for providing samples. The authors also wish to thank the Israeli Ministry of Defense (IMOD) for funding this work under 1000309377. Atom-probe tomography was performed at the Northwestern University Center for Atom-Probe Tomography (NUCAPT). The LEAP tomograph at NUCAPT was purchased and upgraded with funding from NSF-MRI (DMR-0420532) and ONR-DURIP (N00014-0400798, N00014-0610539, N00014-0910781) grants. Instrumentation at NUCAPT was supported by the Initiative for Sustainability and Energy at Northwestern University (ISEN). This work made use of the EPIC facility of the NUANCE Center at Northwestern University. NUCAPT and NUANCE received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205) and the MRSEC program (NSF DMR-1121262) through Northwestern's Materials Research Center. NUANCE received support the International Institute for Nanotechnology (IIN); the Keck Foundation; and the State of Illinois, through the IIN. The part of this research done at the Manufacturing Demonstration Facility was sponsored by the US Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under Contract DE-AC05-000R22725 with UT-Battelle, LLC. NR 37 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 1359-6462 J9 SCRIPTA MATER JI Scr. Mater. PD MAR 15 PY 2017 VL 130 BP 196 EP 199 DI 10.1016/j.scriptamat.2016.11.040 PG 4 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EK8SI UT WOS:000394194200043 ER PT J AU Rodriguez-Lopez, P Kort-Kamp, WJM Dalvit, DAR Woods, LM AF Rodriguez-Lopez, Pablo Kort-Kamp, Wilton J. M. Dalvit, Diego A. R. Woods, Lilia M. TI Casimir force phase transitions in the graphene family SO NATURE COMMUNICATIONS LA English DT Article ID DER-WAALS HETEROSTRUCTURES AB The Casimir force is a universal interaction induced by electromagnetic quantum fluctuations between any types of objects. The expansion of the graphene family by adding silicene, germanene and stanene (2D allotropes of Si, Ge, and Sn), lends itself as a platform to probe Dirac-like physics in honeycomb staggered systems in such a ubiquitous interaction. We discover Casimir force phase transitions between these staggered 2D materials induced by the complex interplay between Dirac physics, spin-orbit coupling and externally applied fields. In particular, we find that the interaction energy experiences different power law distance decays, magnitudes and dependences on characteristic physical constants. Furthermore, due to the topological properties of these materials, repulsive and quantized Casimir interactions become possible. C1 [Rodriguez-Lopez, Pablo; Woods, Lilia M.] Univ S Florida, Dept Phys, Tampa, FL 33620 USA. [Kort-Kamp, Wilton J. M.] Los Alamos Natl Lab, Ctr Nonlinear Studies, MS B258, Los Alamos, NM 87545 USA. [Kort-Kamp, Wilton J. M.; Dalvit, Diego A. R.] Los Alamos Natl Lab, Div Theoret, MS B213, Los Alamos, NM 87545 USA. RP Woods, LM (reprint author), Univ S Florida, Dept Phys, Tampa, FL 33620 USA.; Dalvit, DAR (reprint author), Los Alamos Natl Lab, Div Theoret, MS B213, Los Alamos, NM 87545 USA. EM lmwoods@usf.edu FU US Department of Energy [DE-FG02-06ER46297]; LANL LDRD programme; TerMic (Spanish Government) [FIS2014-52486-R] FX We acknowledge financial support from the US Department of Energy under Grant No. DE-FG02-06ER46297 and the LANL LDRD programme and CNLS. P.R.-L. also acknowledges partial support from TerMic (Grant No. FIS2014-52486-R, Spanish Government). We are grateful to Ricardo Decca for insightful discussions. NR 46 TC 0 Z9 0 U1 14 U2 14 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 MAR 15 PY 2017 VL 8 AR 14699 DI 10.1038/ncomms14699 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN9JO UT WOS:000396316700001 PM 28294111 ER PT J AU Weingarten, DH LaCount, MD van de Lagemaat, J Rumbles, G Lusk, MT Shaheen, SE AF Weingarten, Daniel H. LaCount, Michael D. van de lagemaat, Jao Rumbles, Garry Lusk, Mark T. Shaheen, Sean E. TI Experimental demonstration of photon upconversion via cooperative energy pooling SO NATURE COMMUNICATIONS LA English DT Article ID RHODAMINE 6G; SOLAR-CELLS; 1550 NM; EXCITATION; SYSTEMS; STORAGE AB Photon upconversion is a fundamental interaction of light and matter that has applications in fields ranging from bioimaging to microfabrication. However, all photon upconversion methods demonstrated thus far involve challenging aspects, including requirements of high excitation intensities, degradation in ambient air, requirements of exotic materials or phases, or involvement of inherent energy loss processes. Here we experimentally demonstrate a mechanism of photon upconversion in a thin film, binary mixture of organic chromophores that provides a pathway to overcoming the aforementioned disadvantages. This singlet-based process, called Cooperative Energy Pooling (CEP), utilizes a sensitizer-acceptor design in which multiple photoexcited sensitizers resonantly and simultaneously transfer their energies to a higher-energy state on a single acceptor. Data from this proof-of-concept implementation is fit by a proposed model of the CEP process. Design guidelines are presented to facilitate further research and development of more optimized CEP systems. C1 [Weingarten, Daniel H.; van de lagemaat, Jao; Shaheen, Sean E.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [LaCount, Michael D.; Lusk, Mark T.] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA. [van de lagemaat, Jao; Rumbles, Garry] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA. [Rumbles, Garry] Univ Colorado, Dept Chem & Biochem, Campus Box 215, Boulder, CO 80309 USA. [Rumbles, Garry; Shaheen, Sean E.] Univ Colorado, Chem & Nanosci Ctr, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA. [Shaheen, Sean E.] Univ Colorado, Dept Elect Comp & Energy Engn, Boulder, CO 80309 USA. RP Shaheen, SE (reprint author), Univ Colorado, Dept Phys, Boulder, CO 80309 USA.; Shaheen, SE (reprint author), Univ Colorado, Chem & Nanosci Ctr, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA.; Shaheen, SE (reprint author), Univ Colorado, Dept Elect Comp & Energy Engn, Boulder, CO 80309 USA. EM Sean.Shaheen@Colorado.edu OI van de Lagemaat, Jao/0000-0001-5851-6163 FU NSF SOLAR Grant [CHE-1125937]; Research Corporation for Science Advancement Scialog Program; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the US Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX This research was supported by the NSF SOLAR Grant CHE-1125937. S.E.S. was supported by the Research Corporation for Science Advancement Scialog Program under the direction of Richard Weiner. J.v.d.L. and G.R. are supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the US Department of Energy under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. NR 33 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 MAR 15 PY 2017 VL 8 AR 14808 DI 10.1038/ncomms14808 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN9KB UT WOS:000396318000001 PM 28294129 ER PT J AU Izaguirre, E Lin, TY Shuve, B AF Izaguirre, Eder Lin, Tongyan Shuve, Brian TI Searching for Axionlike Particles in Flavor-Changing Neutral Current Processes SO PHYSICAL REVIEW LETTERS LA English DT Article ID HIGGS-BOSON COUPLINGS; BEAM-DUMP EXPERIMENT; SUPERSYMMETRY BREAKING; INVISIBLE AXION; HIDDEN-SECTOR; COLLISIONS; SYMMETRY; DECAYS; LHC AB We propose new searches for axionlike particles (ALPs) produced in flavor-changing neutral current (FCNC) processes. This proposal exploits the often-overlooked coupling of ALPs to W +/- bosons, leading to FCNC production of ALPs even in the absence of a direct coupling to fermions. Our proposed searches for resonant ALP production in decays such as B -> K-(*()) a, a -> gamma gamma and K -> pi a, a ->gamma gamma could greatly improve upon the current sensitivity to ALP couplings to standard model particles. We also determine analogous constraints and discovery prospects for invisibly decaying ALPs. C1 [Izaguirre, Eder] Brookhaven Natl Lab, Upton, NY 11973 USA. [Lin, Tongyan] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Lin, Tongyan] Univ Calif Berkeley, Berkeley Ctr Theoret Phys, Berkeley, CA 94720 USA. [Shuve, Brian] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. RP Izaguirre, E (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. FU U. S. Department of Energy [de-sc0012704]; DOE [DE-AC02-05CH11231, DE-AC02-76SF00515]; NSF Grant [PHY-1316783] FX We are grateful to Daniele Alves, Nikita Blinov, Bertrand Echenard, Chris Hearty, Valentin Hirschi, Zoltan Ligeti, William Marciano, Amarjit Soni, and Jesse Thaler for helpful conversations. E. I. is supported by the U. S. Department of Energy under Grant Contract No. de-sc0012704. T. L. is supported by the DOE under Contract No. DE-AC02-05CH11231 and by NSF Grant No. PHY-1316783. B. S. is supported by the DOE under Contract No. DE-AC02-76SF00515. NR 81 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 MAR 15 PY 2017 VL 118 IS 11 AR 111802 DI 10.1103/PhysRevLett.118.111802 PG 6 WC Physics, Multidisciplinary SC Physics GA EN8RI UT WOS:000396267100004 PM 28368641 ER PT J AU Bonsignori, M Kreider, EF Fera, D Meyerhoff, RR Bradley, T Wiehe, K Alam, SM Aussedat, B Walkowicz, WE Hwang, KK Saunders, KO Zhang, R Gladden, MA Monroe, A Kumar, A Xia, SM Cooper, M Louder, MK McKee, K Bailer, RT Pier, BW Jette, CA Kelsoe, G Williams, WB Morris, L Kappes, J Wagh, K Kamanga, G Cohen, MS Hraber, PT Montefiori, DC Trama, A Liao, HX Kepler, TB Moody, MA Gao, F Danishefsky, SJ Mascola, JR Shaw, GM Hahn, BH Harrison, SC Korber, BT Haynes, BF AF Bonsignori, Mattia Kreider, Edward F. Fera, Daniela Meyerhoff, R. Ryan Bradley, Todd Wiehe, Kevin Alam, S. Munir Aussedat, Baptiste Walkowicz, William E. Hwang, Kwan-Ki Saunders, Kevin O. Zhang, Ruijun Gladden, Morgan A. Monroe, Anthony Kumar, Amit Xia, Shi-Mao Cooper, Melissa Louder, Mark K. McKee, Krisha Bailer, Robert T. Pier, Brendan W. Jette, Claudia A. Kelsoe, Garnett Williams, Wilton B. Morris, Lynn Kappes, John Wagh, Kshitij Kamanga, Gift Cohen, Myron S. Hraber, Peter T. Montefiori, David C. Trama, Ashley Liao, Hua-Xin Kepler, Thomas B. Moody, M. Anthony Gao, Feng Danishefsky, Samuel J. Mascola, John R. Shaw, George M. Hahn, Beatrice H. Harrison, Stephen C. Korber, Bette T. Haynes, Barton F. TI Staged induction of HIV-1 glycan-dependent broadly neutralizing antibodies SO SCIENCE TRANSLATIONAL MEDICINE LA English DT Article ID B-CELL-LINEAGE; AFFINITY MATURATION; VACCINE DESIGN; POTENT; ENVELOPE; ENV; RECOGNITION; EVOLUTION; INFECTION; GP120 AB A preventive HIV-1 vaccine should induce HIV-1-specific broadly neutralizing antibodies (bnAbs). However, bnAbs generally require high levels of somatic hypermutation (SHM) to acquire breadth, and current vaccine strategies have not been successful in inducing bnAbs. Because bnAbs directed against a glycosylated site adjacent to the third variable loop (V3) of the HIV-1 envelope protein require limited SHM, the V3-glycan epitope is an attractive vaccine target. By studying the cooperation among multiple V3-glycan B cell lineages and their coevolution with autologous virus throughout 5 years of infection, we identify key events in the ontogeny of a V3-glycan bnAb. Two autologous neutralizing antibody lineages selected for virus escape mutations and consequently allowed initiation and affinity maturation of a V3-glycan bnAb lineage. The nucleotide substitution required to initiate the bnAb lineage occurred at a low-probability site for activation-induced cytidine deaminase activity. Cooperation of B cell lineages and an improbable mutation critical for bnAb activity defined the necessary events leading to breadth in this V3-glycan bnAb lineage. These findings may, in part, explain why initiation of V3-glycan bnAbs is rare, and suggest an immunization strategy for inducing similar V3-glycan bnAbs. C1 [Bonsignori, Mattia; Meyerhoff, R. Ryan; Bradley, Todd; Wiehe, Kevin; Alam, S. Munir; Williams, Wilton B.; Liao, Hua-Xin; Gao, Feng; Haynes, Barton F.] Duke Univ, Med Ctr, Sch Med, Dept Med, Durham, NC 27710 USA. [Bonsignori, Mattia; Meyerhoff, R. Ryan; Bradley, Todd; Wiehe, Kevin; Alam, S. Munir; Hwang, Kwan-Ki; Saunders, Kevin O.; Zhang, Ruijun; Gladden, Morgan A.; Monroe, Anthony; Kumar, Amit; Xia, Shi-Mao; Cooper, Melissa; Kelsoe, Garnett; Williams, Wilton B.; Montefiori, David C.; Trama, Ashley; Liao, Hua-Xin; Moody, M. Anthony; Gao, Feng; Haynes, Barton F.] Duke Human Vaccine Inst, Durham, NC 27710 USA. [Kreider, Edward F.; Shaw, George M.; Hahn, Beatrice H.] Univ Penn, Perelman Sch Med, Dept Med, Philadelphia, PA 19104 USA. [Kreider, Edward F.; Shaw, George M.; Hahn, Beatrice H.] Univ Penn, Perelman Sch Med, Dept Microbiol, Philadelphia, PA 19104 USA. [Fera, Daniela; Pier, Brendan W.; Jette, Claudia A.; Harrison, Stephen C.] Harvard Med Sch, Boston Childrens Hosp, Mol Med Lab, Boston, MA 02115 USA. [Aussedat, Baptiste; Walkowicz, William E.; Danishefsky, Samuel J.] Mem Sloan Kettering Canc Ctr, Dept Biol Chem, New York, NY 10065 USA. [Saunders, Kevin O.; Montefiori, David C.] Duke Univ, Med Ctr, Sch Med, Dept Surg, Durham, NC 27710 USA. [Louder, Mark K.; McKee, Krisha; Bailer, Robert T.; Mascola, John R.] NIAID, Vaccine Res Ctr, NIH, Bethesda, MD 20892 USA. [Kelsoe, Garnett; Moody, M. Anthony] Duke Univ, Med Ctr, Sch Med, Dept Immunol, Durham, NC 27710 USA. [Morris, Lynn] Natl Inst Communicable Dis, ZA-2131 Johannesburg, South Africa. [Kappes, John] Univ Alabama Birmingham, Dept Med, Birmingham, AL 35294 USA. [Wagh, Kshitij; Hraber, Peter T.; Korber, Bette T.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Kamanga, Gift] Kamuzu Cent Hosp, Univ North Carolina Project, Lilongwe, Malawi. [Cohen, Myron S.] Univ N Carolina, Dept Med, Chapel Hill, NC 27599 USA. [Cohen, Myron S.] Univ N Carolina, Dept Epidemiol, Chapel Hill, NC 27599 USA. [Cohen, Myron S.] Univ N Carolina, Dept Microbiol & Immunol, Chapel Hill, NC 27599 USA. [Kepler, Thomas B.] Boston Univ, Dept Microbiol, Boston, MA 02215 USA. [Kepler, Thomas B.] Boston Univ, Dept Math & Stat, Boston, MA 02215 USA. [Moody, M. Anthony] Duke Univ, Med Ctr, Sch Med, Dept Pediat, Durham, NC 27710 USA. [Kamanga, Gift] FHI 360, Lilongwe, Malawi. RP Bonsignori, M; Haynes, BF (reprint author), Duke Univ, Med Ctr, Sch Med, Dept Med, Durham, NC 27710 USA.; Bonsignori, M; Haynes, BF (reprint author), Duke Human Vaccine Inst, Durham, NC 27710 USA.; Korber, BT (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM mattia.bonsignori@dm.duke.edu; btk@lanl.gov; barton.haynes@dm.duke.edu OI Hraber, Peter/0000-0002-2920-4897; Aussedat, Baptiste/0000-0002-8828-8963; Meyerhoff, Ryan/0000-0003-1253-2250; Kreider, Edward/0000-0003-2330-8430 FU F30 Ruth L. Kirschstein National Research Service Award [AI112426, AI122982-0]; F32 fellowship from the NIH [1F32AI116355-01]; Medical Scientist Training Program grant [T32GM007171]; National Institute of Allergy and Infectious Diseases (NIAID) [R01-AI120801]; Duke CHAVI-Immunogen Discovery, Division of AIDS, NIAID, NIH [UM1 AI100645] FX E.F.K. and R.R.M. are supported by the F30 Ruth L. Kirschstein National Research Service Award (AI112426 and AI122982-0, respectively). D.F. is supported by an F32 fellowship (1F32AI116355-01) from the NIH. R.R.M. is supported by a Medical Scientist Training Program grant (T32GM007171). K.O.S. is supported by a National Institute of Allergy and Infectious Diseases (NIAID) grant (R01-AI120801). This work was funded by UM1 AI100645 from the Duke CHAVI-Immunogen Discovery, Division of AIDS, NIAID, NIH (to B.F.H.). NR 50 TC 1 Z9 1 U1 5 U2 5 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 1946-6234 EI 1946-6242 J9 SCI TRANSL MED JI Sci. Transl. Med. PD MAR 15 PY 2017 VL 9 IS 381 AR eaai7514 DI 10.1126/scitranslmed.aai7514 PG 12 WC Cell Biology; Medicine, Research & Experimental SC Cell Biology; Research & Experimental Medicine GA EN9GB UT WOS:000396307600004 ER PT J AU Cherry, SR Badawi, RD Karp, JS Moses, WW Price, P Jones, T AF Cherry, Simon R. Badawi, Ramsey D. Karp, Joel S. Moses, William W. Price, Pat Jones, Terry TI Total-body imaging: Transforming the role of positron emission tomography SO SCIENCE TRANSLATIONAL MEDICINE LA English DT Editorial Material C1 [Cherry, Simon R.; Badawi, Ramsey D.; Jones, Terry] Univ Calif Davis, Davis, CA 95616 USA. [Karp, Joel S.] Univ Penn, Philadelphia, PA 19104 USA. [Moses, William W.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Price, Pat] Imperial Coll London, Hammersmith Hosp, London W12 0NN, England. RP Cherry, SR (reprint author), Univ Calif Davis, Davis, CA 95616 USA. EM srcherry@ucdavis.edu FU University of California, Davis, Research Investments in Science and Engineering (RISE) program; NIH [R01 CA170874, R01 CA206187]; National Cancer Institute, the National Institute of Biomedical Imaging and Bioengineering; NIH Office of the Director FX This work was supported by University of California, Davis, Research Investments in Science and Engineering (RISE) program and NIH grants R01 CA170874 and R01 CA206187 (with support from the National Cancer Institute, the National Institute of Biomedical Imaging and Bioengineering, and the NIH Office of the Director). NR 10 TC 0 Z9 0 U1 2 U2 2 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 1946-6234 EI 1946-6242 J9 SCI TRANSL MED JI Sci. Transl. Med. PD MAR 15 PY 2017 VL 9 IS 381 AR eaaf6169 DI 10.1126/scitranslmed.aaf6169 PG 3 WC Cell Biology; Medicine, Research & Experimental SC Cell Biology; Research & Experimental Medicine GA EN9GB UT WOS:000396307600002 ER PT J AU Comodi, P Stagno, V Zucchini, A Fei, YW Prakapenka, V AF Comodi, Paola Stagno, Vincenzo Zucchini, Azzurra Fei, Yingwei Prakapenka, Vitali TI The compression behavior of blodite at low and high temperature up to similar to 10 GPa: Implications for the stability of hydrous sulfates on icy planetary bodies SO ICARUS LA English DT Article DE Blodite; High pressure; Icy satellite; Sulfate; In situ angle-dispersive X-ray diffraction; Synchrotron ID HIGH-PRESSURE BEHAVIOR; X-RAY-DIFFRACTION; EQUATION-OF-STATE; POWDER DIFFRACTION; REFLECTANCE SPECTRA; SUBSURFACE OCEAN; EUROPA; SURFACE; BLOEDITE; MINERALS AB Recent satellite inferences of hydrous sulfates as recurrent minerals on the surface of icy planetary bodies link with the potential mineral composition of their interior. Blodite, a mixed Mg-Na sulfate, is here taken as representative mineral of icy satellites surface to investigate its crystal structure and stability at conditions of the interior of icy bodies. To this aim we performed in situ synchrotron angle-dispersive X-ray powder diffraction experiments on natural blodite at pressures up to similar to 10.4 GPa and temperatures from similar to 118.8 K to similar to 490.0 K using diamond anvil cell technique to investigate the compression behavior and establish a low-to-high temperature equation of state that can be used as reference when modeling the interior of sulfate-rich icy satellites such as Ganymede. The experimentally determined volume expansivity, alpha, varies from 7.6 (7) 10(-5) K-1 at 0.0001 GPa (from 118.8 to 413.15 K) to 2.6 (3) 10(-5) K-1 at 10 GPa (from 313.0 to 453.0 K) with a delta(alpha)/delta(P) coefficient= -5.6(9)10(-6) GPa(-1) K-1. The bulk modulus calculated from the least squares fitting of P-V data on the isotherm at 413 K using a second-order Birch - Murnaghan equation of state is 38(5) GPa, which gives the value of delta(K)/delta(T) equal to 0.01(5) GPa K-1. The thermo-baric behavior of bib:lite appears strongly anisotropic with c lattice parameter being more deformed with respect to a and b. Thermogravimetric analyses performed at ambient pressure showed three endotherms at 413 K, 533 K and 973 K with weight losses of approximately 11%, 11% and 43% caused by partial dehydration, full dehydration and sulfate decomposition respectively. Interestingly, no clear evidence of dehydration was observed up to similar to 453 K and similar to 10.4 GPa, suggesting that pressure acts to stabilize the crystalline structure of blodite. The data collected allow to write the following equation of state, V(P, T)=V-0[1 +7.6(7)10(-5) Delta T -0.026(3)P-5.6(9)10(-6)P Delta T-6.6(9)10(-6)P Delta T)] from which the density of blodite can be determined at conditions of the mantle of the large icy satellites of Jupiter. Blodite has higher density, bulk modulus and thermal stability than similar hydrous sulfates (e.g. mirabilite and epsomite) implying, therefore, a different contribution of these minerals to the extent of deep oceans in icy planets and their distribution over the local geotherms. (C) 2017 Published by Elsevier Inc. C1 [Comodi, Paola; Zucchini, Azzurra] Univ Perugia, Dept Phys & Geol, Perugia, Italy. [Stagno, Vincenzo] Sapienza Univ Rome, Dept Earth Sci, Ple A Moro 5, I-00185 Rome, Italy. [Fei, Yingwei] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. [Prakapenka, Vitali] Univ Chicago, Argonne Natl Lab, Chicago, IL 60637 USA. RP Comodi, P (reprint author), Univ Perugia, Dept Phys & Geol, Perugia, Italy. EM paola.comodi@unipg.it OI COMODI, Paola/0000-0002-1899-0589 FU Energy Frontier Research in Extreme Environments Center (EFree), an Energy Frontier Research Center - US Department of Energy, Office of Science [DE-5C0001057]; WDC Research Fund at the Geophysical Laboratory; National Science Foundation [EAR-1128799]; DOE [DEFG02-94ER14466]; DOE Office of Science [DE-AC02-06CH11357]; MIUR (Ministero Italiano dell'Istruzione dell'Universita e della Ricerca; PRIN ) FX This work was supported as part of Energy Frontier Research in Extreme Environments Center (EFree), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science under Award Number DE-5C0001057. V.S. gratefully acknowledges financial support from WDC Research Fund at the Geophysical Laboratory. Part of this work was performed at GeoSoilEnviroCARS (Sector 13), Advanced Photon Source (APS), Argonne National Laboratory (ANL). GeoSoilEnviroCARS is supported by the National Science Foundation award EAR-1128799 and DOE award DEFG02-94ER14466. The Advanced Photon Source is a DOE Office of Science User Facility operated for the DOE Office of Science by ANL under Contract DE-AC02-06CH11357. P.C. sincerely thanks Tonci Balic Zunic for the bloedite sample and the useful comments. The study was also supported by MIUR (Ministero Italiano dell'Istruzione dell'Universita e della Ricerca; PRIN-2010-2011 to Paola Comodi). The two anonymous referees are acknowledged for their comments, which allowed us to improve the quality of this manuscript. NR 51 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 0019-1035 EI 1090-2643 J9 ICARUS JI Icarus PD MAR 15 PY 2017 VL 285 BP 137 EP 144 DI 10.1016/j.icarus.2016.11.032 PG 8 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EJ5KP UT WOS:000393257200011 ER PT J AU Lammers, LN Bourg, IC Okumura, M Kolluri, K Sposito, G Machida, M AF Lammers, Laura N. Bourg, Ian C. Okumura, Masahiko Kolluri, Kedarnath Sposito, Garrison Machida, Masahiko TI Molecular dynamics simulations of cesium adsorption on illite nanoparticles SO JOURNAL OF COLLOID AND INTERFACE SCIENCE LA English DT Article DE Radiocesium; Molecular dynamics simulations; Geochemistry ID DIOCTAHEDRAL 2/1 PHYLLOSILICATES; CATION-EXCHANGE MODEL; CLAY-MINERALS; IONIC-STRENGTH; HANFORD SITE; SUBSURFACE SEDIMENTS; FREE-ENERGY; INTERLAYER NANOPORES; RADIOCESIUM SORPTION; EDGE STRUCTURE AB The charged surfaces of micaceous minerals, especially illite, regulate the mobility of the major radioisotopes of Cs (Cs-134, Cs-135, Cs-137) in the geosphere. Despite the long history of Cs adsorption studies, the nature of the illite surface sites remains incompletely understood. To address this problem, we present atomistic simulations of Cs competition with Na for three candidate illite adsorption sites-edge, basal plane, and interlayer. Our simulation results are broadly consistent with affinities and selectivities that have been inferred from surface complexation models. Cation exchange on the basal planes is thermodynamically ideal, but exchange on edge surfaces and within interlayers shows complex, thermodynamically non-ideal behavior. The basal planes are weakly Cs-selective, while edges and interlayers have much higher affinity for Cs. The dynamics of No Cs exchange are rapid for both cations on the basal planes, but considerably slower for Cs localized on edge surfaces. In addition to new insights into Cs adsorption and exchange with Na on illite, we report the development of a methodology capable of simulating fully-flexible clay mineral nanoparticles with stable edge surfaces using a well-tested interatomic potential model. (C) 2016 Elsevier Inc. All rights reserved. C1 [Lammers, Laura N.; Bourg, Ian C.; Kolluri, Kedarnath] Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Berkeley, CA USA. [Lammers, Laura N.; Sposito, Garrison] Univ Calif Berkeley, Dept Environm Sci Policy & Management ESPM, Berkeley, CA 94720 USA. [Bourg, Ian C.] Princeton Univ, Dept Civil & Environm Engn CEE, Princeton, NJ 08544 USA. [Bourg, Ian C.] Princeton Univ, Princeton Environm Inst, Princeton, NJ 08544 USA. [Okumura, Masahiko; Machida, Masahiko] Japan Atom Energy Agcy, Ctr Computat Sci & E Syst, Kashiwa, Japan. RP Lammers, LN (reprint author), Univ Calif Berkeley, Dept Environm Sci Policy & Management ESPM, Berkeley, CA 94720 USA. EM Inlammers@berkeley.edu; bourg@princeton.edu; okumura.masahiko@jaea.go.jp; kedar.kolluri@gmail.com; gsposito@berkeley.edu; machida.masahiko@jaea.go.jp OI Bourg, Ian/0000-0002-5265-7229 FU Japan Atomic Energy Agency (JAEA)-LBNL Collaboration on Repository Geoscience and PA Technology Development; Office of Science, Office of Basic Energy Sciences of the US Department of Energy [DE-AC02-05CH11231]; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX The authors gratefully acknowledge support for this research from the Japan Atomic Energy Agency (JAEA)-LBNL Collaboration on Repository Geoscience and PA Technology Development. IB was partly supported by the Office of Science, Office of Basic Energy Sciences of the US Department of Energy under Contract DE-AC02-05CH11231. The MD and TI simulations reported in this paper were carried out using resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the US Department of Energy under Contract DE-AC02-05CH11231. The DFT simulations were carried out using the SGI ICE X supercomputer at the Japan Atomic Energy Agency. GS was supported by funds allocated through his appointment as Chancellor's Professor, Emeritus, University of California, Berkeley. NR 107 TC 1 Z9 1 U1 11 U2 11 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 MAR 15 PY 2017 VL 490 BP 608 EP 620 DI 10.1016/j.jcis.2016.11.084 PG 13 WC Chemistry, Physical SC Chemistry GA EJ3YJ UT WOS:000393148300067 PM 27930922 ER PT J AU Motoya, K Hagihala, M Kimura, S Matsuda, M Ouladdiaf, B AF Motoya, Kiyoichiro Hagihala, Masato Kimura, Shuji Matsuda, Masaaki Ouladdiaf, Bachir TI Long-Time Variation in Magnetic Structure of Ce(IrxRh1-x)(3)Si-2: A New Interpretation of Time Variation SO JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN LA English DT Article AB To clarify the key factor for the slow magnetic transitions in CeIr3Si2 and other materials, magnetization and neutron scattering measurements have been carried out on the system Ce(IrxRh(1-x))(3)Si-2. In this system, a magnetic phase transition is accomplished through slow and fast processes. The fractions of these processes vary with the chemical composition x. A new interpretation of magnetic phase transitions, which includes the coexistence of two processes, is presented. C1 [Motoya, Kiyoichiro; Hagihala, Masato; Kimura, Shuji] Tokyo Univ Sci, Fac Sci & Technol, Dept Phys, Noda, Chiba 2788510, Japan. [Matsuda, Masaaki] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Ouladdiaf, Bachir] Inst Laue Langevin, F-38042 Grenoble 9, France. [Hagihala, Masato] Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan. RP Motoya, K (reprint author), Tokyo Univ Sci, Fac Sci & Technol, Dept Phys, Noda, Chiba 2788510, Japan. EM motoya@rs.noda.tus.ac.jp RI Matsuda, Masaaki/A-6902-2016 OI Matsuda, Masaaki/0000-0003-2209-9526 FU US-Japan Cooperative Program on Neutron Scattering; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy; Ministry of Education, Culture, Sports, Science and Technology, Japan [24540351] FX The neutron scattering experiment at Oak Ridge National Laboratory was supported by the US-Japan Cooperative Program on Neutron Scattering. Research conducted at ORNL's High Flux Isotope Reactor was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. This work was partly supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology, Japan (No. 24540351). NR 14 TC 0 Z9 0 U1 4 U2 4 PU PHYSICAL SOC JAPAN PI TOKYO PA YUSHIMA URBAN BUILDING 5F, 2-31-22 YUSHIMA, BUNKYO-KU, TOKYO, 113-0034, JAPAN SN 0031-9015 J9 J PHYS SOC JPN JI J. Phys. Soc. Jpn. PD MAR 15 PY 2017 VL 86 IS 3 AR 034701 DI 10.7566/JPSJ.86.034701 PG 8 WC Physics, Multidisciplinary SC Physics GA EJ4TB UT WOS:000393208700004 ER PT J AU Mu, L Xia, KL Wei, GW AF Mu, Lin Xia, Kelin Wei, Guowei TI Geometric and electrostatic modeling using molecular rigidity functions SO JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS LA English DT Article DE Flexibility rigidity index; Rigidity function; Molecular surface; Curvature ID MATCHED INTERFACE; SURFACE-PROPERTIES; MESH GENERATION; BOUNDARY METHOD; PROTEINS; SHAPE; ACCESSIBILITY; CONSTRUCTION; TRANSPORT; DYNAMICS AB Geometric and electrostatic modeling is an essential component in computational biophysics and molecular biology. Commonly used geometric representations admit geometric singularities such as cusps, tips and self-intersecting facets that lead to computational instabilities in the molecular modeling. The present work explores the use of flexibility and rigidity index (FRI), which has a proved superiority in protein B-factor prediction, for biomolecular geometric representation and associated electrostatic analysis. FRI rigidity surfaces are free of geometric singularities. We proposed a rigidity based Poisson -Boltzmann equation for biomolecular electrostatic analysis. Our approaches to surface and electrostatic modeling are validated by a set of 21 proteins. Our results are compared with those of established methods. Finally, being smooth and analytically differentiable, FRI rigidity functions offer excellent curvature analysis, which characterizes concave and convex regions on protein surfaces. Polarized curvatures constructed by using the product of minimum curvature and electrostatic potential is shown to predict potential protein-ligand binding sites. (C) 2016 Elsevier B.V. All rights reserved. C1 [Mu, Lin] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Xia, Kelin] Nanyang Technol Univ, Sch Phys & Math Sci, Div Math Sci, 21 Nanyang Link, Singapore 637371, Singapore. [Wei, Guowei] Michigan State Univ, Dept Math, E Lansing, MI 48824 USA. [Wei, Guowei] Michigan State Univ, Dept Elect & Comp Engn, E Lansing, MI 48824 USA. [Wei, Guowei] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. RP Mu, L (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. EM mul1@ornl.gov; xiakelin@ntu.edu.sg; wei@math.msu.edu OI Mu, Lin/0000-0002-2669-2696 FU U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program [ERKJE45]; Laboratory Directed Research and Development program at the Oak Ridge National Laboratory; UT Battelle, LLC., for the U.S. Department of Energy [DE-AC05-00OR22725]; National Science Foundation [DMS-1160352, IIS-1302285]; NIH [R01GM-090208] FX Lin Mu's research is based upon work supported in part by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program under award number ERKJE45; and by the Laboratory Directed Research and Development program at the Oak Ridge National Laboratory, which is operated by UT Battelle, LLC., for the U.S. Department of Energy under Contract DE-AC05-00OR22725. Guowei Wei's research was supported in part by National Science Foundation Grant DMS-1160352 and IIS-1302285, NIH Grant No. R01GM-090208. NR 64 TC 0 Z9 0 U1 20 U2 20 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0377-0427 EI 1879-1778 J9 J COMPUT APPL MATH JI J. Comput. Appl. Math. PD MAR 15 PY 2017 VL 313 BP 18 EP 37 DI 10.1016/j.cam.2016.08.019 PG 20 WC Mathematics, Applied SC Mathematics GA EF7HV UT WOS:000390501600002 ER PT J AU Van Zandt, NR Hyde, MW Bose-Pillai, SR Voelz, DG Xiao, XF Fiorino, ST AF Van Zandt, Noah R. Hyde, Milo W. Bose-Pillai, Santasri R. Voelz, David G. Xiao, Xifeng Fiorino, Steven T. TI Synthesizing time-evolving partially-coherent Schell-model sources SO OPTICS COMMUNICATIONS LA English DT Article DE Coherence; Statistical optics; Partially-coherent source synthesis ID STOCHASTIC ELECTROMAGNETIC BEAMS; LIGHT-MODULATOR SYSTEM; EXPERIMENTAL GENERATION; ATMOSPHERIC-TURBULENCE; LABORATORY SIMULATION; TEMPORAL COHERENCE; PULSE-PROPAGATION; NONLINEAR MEDIA; FIELDS; POLARIZATION AB Time-evolving simulation of sources with partial spatial and temporal coherence is sometimes instructive or necessary to explain optical coherence effects. Yet, existing time-evolving synthesis techniques often require prohibitive amounts of computer memory. This paper discusses three methods for the synthesis of continuous or pulsed time-evolving sources with nearly arbitrary spatial and temporal coherence. One method greatly reduces computer memory requirements, making this type of synthesis more practical. The utility of all three methods is demonstrated via a modified form of Young's experiment. Numerical simulation and laboratory results for time-averaged irradiance are presented and compared with theory to validate the synthesis techniques. C1 [Van Zandt, Noah R.; Bose-Pillai, Santasri R.; Fiorino, Steven T.] Air Force Inst Technol, Dept Engn Phys, Dayton, OH 45433 USA. [Hyde, Milo W.] Air Force Inst Technol, Dept Elect & Comp Engn, Dayton, OH 45433 USA. [Bose-Pillai, Santasri R.] Oak Ridge Inst Sci & Educ, 1299 Bethel Valley Rd, Oak Ridge, TN 37380 USA. [Voelz, David G.; Xiao, Xifeng] New Mexico State Univ, Klipsh Sch Elect & Comp Engn, Las Cruces, NM 88003 USA. RP Van Zandt, NR (reprint author), Air Force Inst Technol, Dept Engn Phys, Dayton, OH 45433 USA. EM noah.vanzandt@afit.edu NR 46 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0030-4018 EI 1873-0310 J9 OPT COMMUN JI Opt. Commun. PD MAR 15 PY 2017 VL 387 BP 377 EP 384 DI 10.1016/j.optcom.2016.10.055 PG 8 WC Optics SC Optics GA EF8RP UT WOS:000390597300058 ER PT J AU Mascarenas, DDL Stull, CJ Farrar, CR AF Mascarenas, David D. L. Stull, Christopher J. Farrar, Charles R. TI Autonomous execution of the Precision Immobilization Technique SO MECHANICAL SYSTEMS AND SIGNAL PROCESSING LA English DT Article DE Precision Immobilization Technique; PIT maneuver; Cyber-physical security; Autonomous systems; Robotics ID GUIDANCE AB Over the course of the last decade great advances have been made in autonomously driving cars. The technology has advanced to the point that driverless car technology is currently being tested on publicly accessed roadways. The introduction of these technologies onto publicly accessed roadways not only raises questions of safety, but also security. Autonomously driving cars are inherently cyber-physical systems and as such will have novel security vulnerabilities that couple both the cyber aspects of the vehicle including the on-board computing and any network data it makes use of, with the physical nature of the vehicle including its sensors, actuators, and the vehicle chassis. Widespread implementation of driverless car technology will require that both the cyber, as well as physical security concerns surrounding these vehicles are addressed. In this work, we specifically developed a control policy to autonomously execute the Precision Immobilization Technique, a.k.a. the PIT maneuver. The PIT maneuver was originally developed by law enforcement to end high-speed vehicular pursuits in a quasi-safe manner. However, there is still a risk of damage/roll-over to both the vehicle executing the PIT maneuver as well as to the vehicle subject to the PIT maneuver. In law enforcement applications, it would be preferable to execute the PIT maneuver using an autonomous vehicle, thus removing the danger to law-enforcement officers. Furthermore, it is entirely possible that unscrupulous individuals could inject code into an autonomously-driving car to use the PIT maneuver to immobilize other vehicles while maintaining anonymity. For these reasons it is useful to know how the PIT maneuver can be implemented on an autonomous car. In this work a simple control policy based on velocity pursuit was developed to autonomously execute the PIT maneuver using only a vision and range measurements that are both commonly collected by contemporary driverless cars. The ability of this control policy to execute the PIT maneuver was demonstrated both in simulation and experimentally. The results of this work can help inform the design of autonomous car with regards to ensuring their cyber-physical security. Published by Elsevier Ltd. C1 [Mascarenas, David D. L.; Stull, Christopher J.; Farrar, Charles R.] Los Alamos Natl Lab, Engn Inst, POB 1663,MS T001, Los Alamos, NM 87544 USA. RP Mascarenas, DDL (reprint author), Los Alamos Natl Lab, Engn Inst, POB 1663,MS T001, Los Alamos, NM 87544 USA. EM dmascarenas@lanl.gov; stull@lanl.gov; farrar@lanl.gov FU Los Alamos National Laboratory [20100594PRD1).] FX David Mascarenas was supported by a Los Alamos National Laboratory-Director's Funded Postdoctoral fellowship during the execution of this work. This fellowship also supported materials and supplies. Chris Stull and Charles Farrar are supported by Los Alamos National Laboratory (Grant no. 20100594PRD1). NR 31 TC 0 Z9 0 U1 31 U2 31 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 15 PY 2017 VL 87 SI SI BP 153 EP 168 DI 10.1016/j.ymssp.2016.06.043 PN B PG 16 WC Engineering, Mechanical SC Engineering GA EF1HN UT WOS:000390076000011 ER PT J AU Sedova, A Banavali, NK AF Sedova, Ada Banavali, Nilesh K. TI Geometric Patterns for Neighboring Bases Near the Stacked State in Nucleic Acid Strands SO BIOCHEMISTRY LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; FREE-ENERGY ANALYSIS; AQUEOUS-SOLUTION; B-DNA; THYMINE DIMERIZATION; CRYSTAL-STRUCTURES; DRIVING FORCES; RNA; SEQUENCE; VISUALIZATION AB Structural variation in base stacking has been analyzed frequently in isolated double helical contexts for nucleic acids, but not as often in nonhelical geometries or in complex biomolecular environments. In this study, conformations of two neighboring bases near their stacked state in any environment are comprehensively characterized for single strand dinucleotide (SSD) nucleic acid crystal structure conformations. An ensemble clustering method is used to identify a reduced set of representative stacking geometries based on pairwise distances between select atoms in consecutive bases, with multiple separable conformational clusters obtained for categories divided by nucleic acid type (DNA/RNA), SSD sequence, stacking face orientation, and the presence or absence of a protein environment. For both DNA and RNA, SSD conformations are observed that are either close to the A-form, or close to the B-form, or intermediate between the two forms, or further away from either form, illustrating the local structural heterogeneity near the stacked state. Among this large variety of distinct conformations, several common stacking patterns are observed between DNA and RNA, and between nucleic acids in isolation or in complex with proteins, suggesting that these might be stable stacking orientations..Noncanonical face/face orientations of the two bases are also observed for neighboring bases in the same strand, but their frequency is much lower, with multiple SSD sequences across categories showing no occurrences of such unusual stacked conformations. The resulting reduced set of stacking geometries is directly useful for stacking-energy comparisons between empirical force fields, prediction of plausible localized variations in single-strand structures near their canonical states, and identification of analogous stacking patterns in newly solved nucleic acid containing structures. C1 [Banavali, Nilesh K.] New York State Dept Hlth, Wadsworth Ctr, Div Genet, Lab Computat & Struct Biol,Biggs Lab, CMS 2008,Empire State Plaza,POB 509, Albany, NY 12201 USA. [Sedova, Ada; Banavali, Nilesh K.] SUNY Albany, Sch Publ Hlth, Dept Biomed Sci, Albany, NY 12222 USA. [Sedova, Ada] Oak Ridge Natl Lab, Sci Comp Grp, Natl Ctr Computat Sci, Bldg 5600,Rm I311,POB 2008, Oak Ridge, TN 37830 USA. RP Banavali, NK (reprint author), New York State Dept Hlth, Wadsworth Ctr, Div Genet, Lab Computat & Struct Biol,Biggs Lab, CMS 2008,Empire State Plaza,POB 509, Albany, NY 12201 USA.; Banavali, NK (reprint author), SUNY Albany, Sch Publ Hlth, Dept Biomed Sci, Albany, NY 12222 USA. EM nilesh.banavali@health.ny.gov 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 0006-2960 J9 BIOCHEMISTRY-US JI Biochemistry PD MAR 14 PY 2017 VL 56 IS 10 BP 1426 EP 1443 DI 10.1021/acs.biochem.6b01101 PG 18 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO4BV UT WOS:000396640300006 PM 28187685 ER PT J AU Ruiz, DE Dodin, IY AF Ruiz, D. E. Dodin, I. Y. TI Ponderomotive dynamics of waves in quasiperiodically modulated media SO PHYSICAL REVIEW A LA English DT Article ID PHASE-SPACE; CHARGED-PARTICLES; MAGNETIC-FIELD; VECTOR WAVES; QUANTUM; MECHANICS; PLASMA; SYSTEMS; PERTURBATION; FORMULATION AB Similarly to how charged particles experience time-averaged ponderomotive forces in high-frequency fields, linear waves also experience time-averaged refraction in modulated media. Here we propose a covariant variational theory of this ponderomotive effect on waves for a general nondissipative linear medium. Using the Weyl calculus, our formulation accommodates waves with temporal and spatial period comparable to that of the modulation (provided that parametric resonances are avoided). Our theory also shows that any wave is, in fact, a polarizable object that contributes to the linear dielectric tensor of the ambient medium. The dynamics of quantum particles is subsumed as a special case. As an illustration, ponderomotive Hamiltonians of quantum particles and photons are calculated within a number of models. We also explain a fundamental connection between these results and the well-known electrostatic dielectric tensor of quantum plasmas. C1 [Ruiz, D. E.; Dodin, I. Y.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Dodin, I. Y.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. RP Ruiz, DE (reprint author), Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. FU U.S. DOE [DE-AC02-09CH11466]; NNSA SSAA Program through DOE [DE-NA0002948]; U.S. DODNDSEG [32-CFR-168a] FX The authors thank N. J. Fisch for valuable discussions. This work was supported by the U.S. DOE through Contract No. DE-AC02-09CH11466, by the NNSA SSAA Program through DOE Research Grant No. DE-NA0002948, and by the U.S. DODNDSEG Fellowship through Contract No. 32-CFR-168a. NR 67 TC 1 Z9 1 U1 2 U2 2 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 MAR 14 PY 2017 VL 95 IS 3 AR 032114 DI 10.1103/PhysRevA.95.032114 PG 12 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA EN8SG UT WOS:000396269500001 ER PT J AU Furrer, A Podlesnyak, A Pomjakushina, E Pomjakushin, V AF Furrer, A. Podlesnyak, A. Pomjakushina, E. Pomjakushin, V. TI Effect of Sr doping on the magnetic exchange interactions in manganites of type La(1-x)Sr(x)Mn(y)A(1-y)O(3) (A = Ga, Ti; 0.1 <= y <= 1) SO PHYSICAL REVIEW B LA English DT Article ID NEUTRON-DIFFRACTION; FERMI-SURFACE; LAMNO3; LA0.7SR0.3MNO3; PEROVSKITES AB Strontium doping transforms manganites of type La1-xSrxMnO3 from an insulating antiferromagnet (x = 0) to a metallic ferromagnet (x > 0.16) due to the induced charge carriers (holes). Neutron scattering experiments were employed to investigate the effect of Sr doping on a tailor-made compound of composition La0.7Sr0.3Mn0.1Ti0.3Ga0.6O3. By the simultaneous doping with Sr2+ and Ti4+ ions, the compound remains in the insulating state so that the magnetic interactions for large Sr doping can be studied in the absence of charge carriers. At T-C = 215 K, there is a first-order reconstructive phase transition from the trigonal R-3c structure to the orthorhombic Pnma structure via an intermediate virtual configuration described by the common monoclinic subgroup P2(1)/c. The magnetic excitations associated with Mn3+ dimers give evidence for two different nearest-neighbor ferromagnetic exchange interactions, in contrast to the undoped compound LaMn(y)A(1-y)O(3) where both ferromagnetic and antiferromagnetic interactions are present. The doping-induced changes of the exchange coupling originates from different Mn-O-Mn bond angles determined by neutron diffraction. The large fourth-nearest-neighbor interaction found for metallic manganites is absent in the insulating state. We argue that the Ruderman-Kittel-Kasuya-Yosida interaction reasonably accounts for all the exchange couplings derived from the spin-wave dispersion in metallic manganites. C1 [Furrer, A.; Pomjakushin, V.] Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland. [Furrer, A.] SwissNeutronics AG, Bruehlstr 28, CH-5313 Klingnau, Switzerland. [Podlesnyak, A.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Pomjakushina, E.] PSI, Lab Sci Dev & Novel Mat, CH-5232 Villigen, Switzerland. RP Furrer, A (reprint author), Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland.; Furrer, A (reprint author), SwissNeutronics AG, Bruehlstr 28, CH-5313 Klingnau, Switzerland. FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX Part of this paper was completed at SINQ, Villigen PSI, Switzerland. Research at the Oak Ridge National Laboratory Spallation Neutron Source was supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 30 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 MAR 14 PY 2017 VL 95 IS 10 AR 104414 DI 10.1103/PhysRevB.95.104414 PG 9 WC Physics, Condensed Matter SC Physics GA EN8TL UT WOS:000396272600004 ER PT J AU Kapon, I Ellis, DS Drachuck, G Bazalitski, G Weschke, E Schierle, E Strempfer, J Niedermayer, C Keren, A AF Kapon, Itzik Ellis, David S. Drachuck, Gil Bazalitski, Galina Weschke, Eugen Schierle, Enrico Strempfer, Joerg Niedermayer, Christof Keren, Amit TI Opening a nodal gap by fluctuating spin-density wave in lightly doped La2-xSrxCuO4 SO PHYSICAL REVIEW B LA English DT Article ID SPECTROMETER; TRANSITION; OXIDE AB We investigate whether the spin or charge degrees of freedom are responsible for the nodal gap in underdoped cuprates by performing inelastic neutron scattering and x-ray diffraction measurements on La2-xSrxCuO4, which is on the edge of the antiferromagnetic phase. We found that a fluctuating incommensurate spin-density wave (SDW) with a bottom part of an hourglass dispersion exists even in this magnetic sample. The strongest component of these fluctuations diminishes at the same temperature where the nodal gap opens. X-ray scattering measurements on the same crystal show no signature of a charge-density wave (CDW). Therefore, we suggest that the nodal gap in the electronic band of this cuprate opens due to fluctuating SDW with no contribution from CDW. C1 [Kapon, Itzik; Ellis, David S.; Drachuck, Gil; Bazalitski, Galina; Keren, Amit] Technion Israel Inst Technol, Dept Phys, IL-3200003 Haifa, Israel. [Drachuck, Gil] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Drachuck, Gil] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Weschke, Eugen; Schierle, Enrico] Helmholtz Zentrum Berlin Mat & Energie, Albert Einstein Str 15, D-12489 Berlin, Germany. [Strempfer, Joerg] Deutsch Elektronen Synchrotron DESY, Notkestr 85, D-22607 Hamburg, Germany. [Niedermayer, Christof] Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland. RP Kapon, I (reprint author), Technion Israel Inst Technol, Dept Phys, IL-3200003 Haifa, Israel. FU Israeli Science Foundation (ISF); Gordon and Betty Moore Foundations EPiQS Initiative [GBMF4411] FX The Technion team is supported by the Israeli Science Foundation (ISF). G.D. is also funded by the Gordon and Betty Moore Foundations EPiQS Initiative through Grant No. GBMF4411. We thank the SINQ, Petra, and BESSY beam line staffs for their excellent support. This work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. Parts of this research were carried out at the light source PETRA III at DESY, a member of the Helmholtz Association (HGF). NR 23 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 MAR 14 PY 2017 VL 95 IS 10 AR 104512 DI 10.1103/PhysRevB.95.104512 PG 5 WC Physics, Condensed Matter SC Physics GA EN8TL UT WOS:000396272600006 ER PT J AU Zhang, LB Fu, L Wang, HF Yang, B AF Zhang, Libing Fu, Li Wang, Hong-Fei Yang, Bin TI Discovery of Cellulose Surface Layer Conformation by Nonlinear Vibrational Spectroscopy SO SCIENTIFIC REPORTS LA English DT Article ID SUM-FREQUENCY-GENERATION; NEUTRON FIBER DIFFRACTION; HYDROGEN-BONDING SYSTEM; ATOMIC-FORCE MICROSCOPY; C-13 NMR-SPECTROSCOPY; SYNCHROTRON X-RAY; CRYSTALLINE CELLULOSE; VALONIA CELLULOSE; NATIVE CELLULOSE; I-ALPHA AB Significant questions remain in respect to cellulose's structure and polymorphs, particularly the cellulose surface layers and the bulk crystalline core as well as the conformational differences. Total Internal Reflection Sum Frequency Generation Vibrational Spectroscopy (TIR-SFG-VS) combined with conventional SFG-VS (non-TIR) enables selectively characterizing the molecular structures of surface layers and the crystalline core of cellulose, revealing their differences for the first time. From the SFG spectra in the C-H and O-H regions, we found that the surface layers of Avicel are essentially amorphous while the surface layers of I beta cellulose are crystalline but with different structural and spectroscopic signatures compared with its crystalline core. The differences between hydrogen bonding networks of cellulose surface and crystalline core were also shown by the SFG signal. The discovery here represents yet another instance of the importance of spectroscopic observations in transformative advances to understand the structure of the cellulosic biomass. C1 [Zhang, Libing; Yang, Bin] Washington State Univ, Dept Biol Syst Engn, Bioprod Sci & Engn, Richland, WA 99354 USA. [Fu, Li] Pacific Northwest Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99354 USA. [Wang, Hong-Fei] Pacific Northwest Natl Lab, Phys Sci Div, Phys & Computat Sci Directorate, Richland, WA 99354 USA. [Wang, Hong-Fei] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China. RP Wang, HF (reprint author), Pacific Northwest Natl Lab, Phys Sci Div, Phys & Computat Sci Directorate, Richland, WA 99354 USA. EM wanghongfei@fudan.edu.cn FU DARPA Young Faculty Award [N66001-11-1-414]; Department of Energy's Office of Biological and Environmental Research (BER); Chinese Scholarship Council (CSC); William Wiley Postdoctoral fellow at EMSL FX Support for this research was provided under the DARPA Young Faculty Award contract # N66001-11-1-414. Part of this work was conducted at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility located at the Pacific Northwest National Laboratory (PNNL) and sponsored by the Department of Energy's Office of Biological and Environmental Research (BER). L. Zhang was partially supported by a grant from the Chinese Scholarship Council (CSC). Dr. Fu Li is the William Wiley Postdoctoral fellow at EMSL. L. Z. and L. F. thank Dr. Shun-li Chen for help in SFG experiments. NR 38 TC 0 Z9 0 U1 0 U2 0 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 MAR 14 PY 2017 VL 7 AR 44319 DI 10.1038/srep44319 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN6KP UT WOS:000396113200001 PM 28290542 ER PT J AU Kaufman, JL Pomrehn, GS Pribram-Jones, A Mahjoub, R Ferry, M Laws, KJ Bassman, L AF Kaufman, Jonas L. Pomrehn, Gregory S. Pribram-Jones, Aurora Mahjoub, Reza Ferry, Michael Laws, Kevin J. Bassman, Lori TI Stacking fault energies of nondilute binary alloys using special quasirandom structures SO PHYSICAL REVIEW B LA English DT Article ID AUSTENITIC STAINLESS-STEELS; CENTERED-CUBIC METALS; HIGH-ENTROPY ALLOY; WAVE BASIS-SET; FCC METALS; DISORDERED ALLOYS; CRYSTALS AB Generalized stacking fault energies of nondilute binary alloys in the Ag-Au-Pd system are calculated using density functional theory and special quasirandom structures. Supercells containing 90 and 135 atoms are compared for direct calculations of the generalized stacking fault energy, and the axial interaction model is used to estimate the intrinsic stacking fault energy. The axial interaction model approximates the directly calculated energy to within 10% in most cases, but is sensitive to the particular structures used. Increasing the number of atoms used for direct calculations decreases the uncertainty of the calculated stacking fault energies in most cases, and we show that this uncertainty is related to certain correlations between pairs of adjacent layers within the supercell. C1 [Kaufman, Jonas L.; Bassman, Lori] Harvey Mudd Coll, Claremont, CA 91711 USA. [Pomrehn, Gregory S.] Boeing Co, Seattle, WA 98108 USA. [Pribram-Jones, Aurora] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Pribram-Jones, Aurora] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Mahjoub, Reza; Ferry, Michael; Laws, Kevin J.] UNSW Australia, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia. RP Kaufman, JL (reprint author), Harvey Mudd Coll, Claremont, CA 91711 USA. FU NSF [OISE-1261525]; Laspa Fellowship at Harvey Mudd College; School of Materials Science and Engineering at UNSW; University of California President's Postdoctoral Fellowship; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; National Science Foundation [ACI-1053575] FX We acknowledge the financial support of NSF Grant No. OISE-1261525 and the Laspa Fellowship at Harvey Mudd College. We appreciate the assistance and support of C. Healy and P. Munroe in the School of Materials Science and Engineering at UNSW. A. P.-J. was supported by the University of California President's Postdoctoral Fellowship. Part of 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. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1053575. NR 47 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 MAR 14 PY 2017 VL 95 IS 9 AR 094112 DI 10.1103/PhysRevB.95.094112 PG 8 WC Physics, Condensed Matter SC Physics GA EN8SZ UT WOS:000396271400003 ER PT J AU Sinha, K Zhang, YB Jiang, XY Wang, HW Wang, X Zhang, XZ Ryan, PJ Kim, JW Bowlan, J Yarotski, DA Li, YL DiChiara, AD Cheng, XM Wu, XF Xu, XS AF Sinha, Kishan Zhang, Yubo Jiang, Xuanyuan Wang, Hongwei Wang, Xiao Zhang, Xiaozhe Ryan, Philip J. Kim, Jong-Woo Bowlan, John Yarotski, Dmitry A. Li, Yuelin DiChiara, Anthony D. Cheng, Xuemei Wu, Xifan Xu, Xiaoshan TI Effects of biaxial strain on the improper multiferroicity in h-LuFeO3 films studied using the restrained thermal expansion method SO PHYSICAL REVIEW B LA English DT Article ID WEAK FERROMAGNETISM; THIN-FILMS; ENHANCEMENT; OXIDES; AL2O3 AB Elastic strain is potentially an important approach in tuning the properties of the improperly multiferroic hexagonal ferrites, the details of which, however, have been elusive due to experimental difficulties. Employing the method of restrained thermal expansion, we have studied the effect of isothermal biaxial strain in the basal plane of h-LuFeO3 (001) films. The results indicate that a compressive biaxial strain significantly enhances the K-3 structural distortion (the order parameter of the improper ferroelectricity), and the effect is larger at higher temperatures. The compressive biaxial strain and the enhanced K-3 structural distortion together cause an increase in the electric polarization and a reduction in the canting of the weak ferromagnetic moments in h-LuFeO3, according to our first principles calculations. These findings are important for understanding the strain effect as well as the coupling between the lattice and the improper multiferroicity in h-LuFe3. The experimental elucidation of the strain effect in h-LuFeO3 films also suggests that the restrained thermal expansion can be a viable method to unravel the strain effect in many other thin film materials. C1 [Sinha, Kishan; Jiang, Xuanyuan; Zhang, Xiaozhe; Xu, Xiaoshan] Univ Nebraska, Dept Phys & Astron, Lincoln, NE 68588 USA. [Zhang, Yubo; Wang, Hongwei; Wu, Xifan] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Wang, Xiao; Cheng, Xuemei] Bryn Mawr Coll, Dept Phys, Bryn Mawr, PA 19010 USA. [Zhang, Xiaozhe] Xi An Jiao Tong Univ, Dept Phys, Xian 710049, Peoples R China. [Ryan, Philip J.; Kim, Jong-Woo; Li, Yuelin; DiChiara, Anthony D.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Bowlan, John; Yarotski, Dmitry A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Xu, Xiaoshan] Univ Nebraska, Nebraska Ctr Mat & Nanosci, Lincoln, NE 68588 USA. RP Wu, XF (reprint author), Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. EM xifanwu@temple.edu; xiaoshan.xu@unl.edu FU National Science Foundation (NSF); Division of Materials Research (DMR) [DMR-1454618]; NSF [DMR-1053854]; Air Force Office of Scientific Research [FA9550-13-1-0124]; U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; National Institute of General Medical Sciences of the National Institutes of Health [R24GM111072]; NIH/National Institute of Diabetes and Digestive and Kidney Diseases FX The experimental effort in this paper was mainly supported by the National Science Foundation (NSF), Division of Materials Research (DMR) under Award No. DMR-1454618. X.M.C. acknowledges partial support from NSF Grant No. DMR-1053854. The theoretical effort was supported by the Air Force Office of Scientific Research under Contract No. FA9550-13-1-0124. 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. Use of BioCARS was also supported by the National Institute of General Medical Sciences of the National Institutes of Health under Grant No. R24GM111072. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health (NIH). Time-resolved setup at Sector 14 was funded in part through a collaboration with Philip Anfinrud (NIH/National Institute of Diabetes and Digestive and Kidney Diseases). NR 40 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 MAR 14 PY 2017 VL 95 IS 9 AR 094110 DI 10.1103/PhysRevB.95.094110 PG 6 WC Physics, Condensed Matter SC Physics GA EN8SZ UT WOS:000396271400001 ER PT J AU Villaluenga, I Inceoglu, S Jiang, X Chen, XC Chintapalli, M Wang, DR Devaux, D Balsara, NP AF Villaluenga, Irune Inceoglu, Sebnem Jiang, Xi Chen, Xi Chelsea Chintapalli, Mahati Wang, Dunyang Rita Devaux, Didier Balsara, Nitash P. TI Nanostructured Single-Ion-Conducting Hybrid Electrolytes Based on Salty Nanoparticles and Block Copolymers SO MACROMOLECULES LA English DT Article ID LITHIUM-METAL BATTERIES; POLYMER ELECTROLYTES; TRANSFERENCE NUMBER; MOLECULAR-WEIGHT; TRANSPORT; MORPHOLOGY; CELLS AB We report on the synthesis and characterization of a series of microphase-separated, single-ion-conducting block copolymer electrolytes. Salty nanoparticles comprising silsesquioxane cores with covalently bound polystyrenesulfonyllithium (trifluoromethylsulfonyl)imide (PSLiTFSI) chains were synthesized by nitroxidemediated polymerization. Hybrid electrolytes were obtained by mixing the salty nanoparticles into a microphase-separated polystyrene-b-poly(ethylene oxide) (SEO) block copolymer. Miscibility of PSLiTFSI and poly(ethylene oxide) (PEO) results in localization of the nanoparticles in the PEO-rich microphase. The morphology of hybrid electrolytes was determined by scanning transmission electron microscopy. We explore the relationship between the morphology and ionic conductivity of the hybrid. The transference number of the electrolyte with the highest ionic conductivity was measured by dc polarization to confirm the single-ion-conducting character of the electrolyte. Discharge curves obtained from lithium metal-hybrid electrolyteFePO4 batteries are compared to the data obtained from the batteries with a conventional block copolymer electrolyte. C1 [Villaluenga, Irune; Devaux, Didier; Balsara, Nitash P.] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. [Villaluenga, Irune; Inceoglu, Sebnem; Devaux, Didier; Balsara, Nitash P.] Lawrence Berkeley Natl Lab, JCESR, Berkeley, CA 94720 USA. [Jiang, Xi; Chen, Xi Chelsea; Chintapalli, Mahati; Wang, Dunyang Rita; Balsara, Nitash P.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Villaluenga, Irune; Devaux, Didier; Balsara, Nitash P.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Chintapalli, Mahati; Wang, Dunyang Rita] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Balsara, NP (reprint author), Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA.; Balsara, NP (reprint author), Lawrence Berkeley Natl Lab, JCESR, Berkeley, CA 94720 USA.; Balsara, NP (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Balsara, NP (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. EM nbalsara@berkeley.edu FU U.S. Department of Energy (DOE) [DE-ACO2-05CH11231] FX This work was supported as part of the Joint Center for Energy Storage Research, an Energy Innovation Hub funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES). DSC and ICP experiments at the Molecular Foundry were supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract DE-ACO2-05CH11231. X-ray scattering research at the Advanced Light Source was supported by the Director of the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract DE-ACO2-05CH11231. STEM work was provided by the Electron Microscopy of Soft Matter Program from the Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division of the U.S. Department of Energy under Contract DE-ACO2-05CH11231. The STEM experiments were performed as user projects at the National Center for Electron Microscopy, Lawrence Berkeley National Laboratory, under the same contract. We acknowledge Eric Schaible for beamline support and Tracy Mattox and Teresa Chen for the help with ICP and DSC experiments. NR 27 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 MAR 14 PY 2017 VL 50 IS 5 BP 1998 EP 2005 DI 10.1021/acs.macromol.6b02522 PG 8 WC Polymer Science SC Polymer Science GA EO4BM UT WOS:000396639100023 ER PT J AU Daniel, WFM Xie, GJ Varnoosfaclerani, MV Burdynska, J Li, QX Nykypanchuk, D Gang, O Matyjaszewski, K Sheiko, SS AF Daniel, William F. M. Xie, Guojun Varnoosfaclerani, Mohammad Vatankhah Burdynska, Joanna Li, Qiaoxi Nykypanchuk, Dmytro Gang, Oleg Matyjaszewski, Krzysztof Sheiko, Sergei S. TI Bottlebrush-Guided Polymer Crystallization Resulting in Supersoft and Reversibly Moldable Physical Networks SO MACROMOLECULES LA English DT Article ID TRANSFER RADICAL POLYMERIZATION; TRIBLOCK COPOLYMERS; MOLECULAR BOTTLEBRUSHES; BUILDING-BLOCKS; BRUSH POLYMERS; THERMOPLASTICS; ATRP AB The goal of this study is to use ABA triblock copolymers with central bottlebrush B segments and crystalline linear chain A segments to demonstrate the effect of side chains on the formation and mechanical properties of physical. networks cross-linked by crystallites. For this purpose, a series of bottlebrush copolymers was synthesized consisting of central amorphous bottlebrush polymer segments with a varying degree of polymerization (DP) of poly(n-butyl acrylate) (PnBA) side chains and linear tail blocks of crystallizable poly(octadecyl acrylate-stat-docosyl acrylate) (poly(ODA-stat-DA)). The materials were generated by sequential atom transfer radical polymerization (ATRP) steps starting with a series of bifunctional macroinitiators followed by the growth of two ODA-stat-DA linear-chain tails and eventually growing poly(nBA) side chains with increasing DPs. Crystallization of the poly(ODA-stat-DA) tails resulted in a series of reversible physical networks with bottlebrush strands bridging crystalline cross-links. They displayed very low moduli of elasticity of the order of 10(3)-10(4) Pa. These distinct properties are due to the bottlebrush architecture, wherein densely grafted side chains play a dual role by facilitating disentanglement of the network strands and confining crystallization of the linear-chain tails. This combination leads to physical cross-linking of supersoft networks without percolation of the crystalline phase. The cross-link density was effectively controlled by the DP of the side chains with respect to the DP of the linear tails (n(A). Shorter side chains allowed for crystallization of the linear tails of neighboring bottlebrushes, while steric repulsion between longer side chains hindered the phase separation and crystallization process and prevented network formation. C1 [Daniel, William F. M.; Varnoosfaclerani, Mohammad Vatankhah; Li, Qiaoxi; Sheiko, Sergei S.] Univ North Carolina Chapel Hill, Dept Chem, Chapel Hill, NC 27599 USA. [Xie, Guojun; Burdynska, Joanna; Matyjaszewski, Krzysztof] Carnegie Mellon Univ, Dept Chem, 4400 5th Ave, Pittsburgh, PA 15213 USA. [Nykypanchuk, Dmytro; Gang, Oleg] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Gang, Oleg] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA. RP Sheiko, SS (reprint author), Univ North Carolina Chapel Hill, Dept Chem, Chapel Hill, NC 27599 USA.; Matyjaszewski, K (reprint author), Carnegie Mellon Univ, Dept Chem, 4400 5th Ave, Pittsburgh, PA 15213 USA. EM km3b@andrew.cmu.edu; sergei@email.unc.edu FU National Science Foundation [DMR 1407645, DMR 1501324, DMR 1436219, DMR 1436201]; Becton DickinsonTechnologies FX The authors gratefully acknowledge funding from the National Science Foundation (DMR 1407645, DMR 1501324, DMR 1436219, and DMR 1436201) and from Becton DickinsonTechnologies. We also thank Dr. Andrey Dobrynin and Dr. Michael Rubinstein for illuminating discussions. NR 37 TC 0 Z9 0 U1 7 U2 7 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 MAR 14 PY 2017 VL 50 IS 5 BP 2103 EP 2111 DI 10.1021/acs.macromo1.7b00030 PG 9 WC Polymer Science SC Polymer Science GA EO4BM UT WOS:000396639100034 ER PT J AU Huang, JY Xiao, YH Xu, T AF Huang, Jingyu Xiao, Yihan Xu, Ting TI Achieving 3-D Nanoparticle Assembly in Nanocomposite Thin Films via Kinetic Control SO MACROMOLECULES LA English DT Article ID BLOCK-COPOLYMERS; COMPOSITES; MIXTURES; SEGREGATION; FABRICATION; DIFFUSION AB Nanocomposite thin films containing well -ordered nanoparticle (NP) assemblies are ideal candidates for the fabrication of metamaterials. Achieving 3-D assembly of NPs in nanocomposite thin films is thermodynamically challenging as the particle size gets similar to that of a single polymer chain. The entropic penalties of polymeric matrix upon NP incorporation leads to NP aggregation on the film surface or within the defects in the film. Controlling the kinetic pathways of assembly process provides an alternative path forward by arresting the system in nonequilibrium states. Here, we report the thin film 3-D hierarchical assembly of 20 nm NPs in supramolecules with a 30 nm periodicity. By mediating the NP diffusion kinetics in the supramolecular matrix, surface aggregation of NPs was suppressed and NPs coassemble with supramolecules to form new 3-D morphologies in thin films. The present studies opened a viable route to achieve designer functional composite thin films via kinetic control. C1 [Huang, Jingyu; Xiao, Yihan; Xu, Ting] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Xu, Ting] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Xu, Ting] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Xu, T (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Xu, T (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Xu, T (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM tingxu@berkeley.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH1135, DE-AC0205CH11231] FX The authors thank Dr. Joseph Strzalka and Dr. Zhang Jiang at beamline 8-ID-E in Advanced Photon Source and Dr. Eric Schaible and Dr. Chenhui Zhu at beamline 7.3.3 in Advanced Light Source for their inputs and assistance on the GISAXS studies. This work was supported by the Department of Energy, Office of Basic Energy Science, under Contract DE-AC0205CH11231 through the "Organic inorganic Nanocomposites" program at Lawrence Berkeley National Laboratory. 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 DE-AC02-06CH1135. NR 34 TC 0 Z9 0 U1 5 U2 5 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 MAR 14 PY 2017 VL 50 IS 5 BP 2183 EP 2188 DI 10.1021/acs.macromol.7b00063 PG 6 WC Polymer Science SC Polymer Science GA EO4BM UT WOS:000396639100042 ER PT J AU Huang, HJ Ma, LL Tiwary, CS Jiang, QG Yin, KB Zhou, W Ajayan, PM AF Huang, Huajie Ma, Lulu Tiwary, Chandra Sekhar Jiang, Quanguo Yin, Kuibo Zhou, Wu Ajayan, Pulickel M. TI Worm-Shape Pt Nanocrystals Grown on Nitrogen-Doped Low-Defect Graphene Sheets: Highly Efficient Electrocatalysts for Methanol Oxidation Reaction SO SMALL LA English DT Article ID ONE-POT SYNTHESIS; FUEL-CELLS; OXYGEN REDUCTION; REDUCED GRAPHENE; NANOPARTICLE HYBRIDS; NANOWIRE ASSEMBLIES; PLATINUM NANOWIRES; RAMAN-SPECTRA; IONIC-LIQUID; PERFORMANCE AB Although direct methanol fuel cell offers high energy use efficiency and low pollution emission, the lack of suitable electrode materials poses a great challenge to its commercial application. Herein, a facile and scalable approach is developed to fabricate a hybrid electrocatalyst consisting of strongly coupled worm-shape Pt nanocrystals and nitrogen-doped low-defect graphene (N-LDG) sheets. Interestingly, it is found that the formation of Pt nanoworms (NWs) is induced by the N atoms in the high-quality carbon matrix, which also allows the integration of their respective structural advantages and leads to a strong synergetic coupling effect. As a result, the obtained Pt NW/N-LDG catalyst exhibits an extremely high mass activity of 1283.1 mA mg(-1) toward methanol oxidation reaction, accompanied by reliable long-term stability and good antipoisoning ability, which are dramatically enhanced as compared with conventional Pt nanoparticle catalysts dispersed on undoped LDG, reduced graphene oxide, and commercial carbon black supports. C1 [Huang, Huajie; Jiang, Quanguo] Hohai Univ, Coll Mech & Mat, Nanjing 210098, Jiangsu, Peoples R China. [Ma, Lulu; Tiwary, Chandra Sekhar; Ajayan, Pulickel M.] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. [Yin, Kuibo] Southeast Univ, SEU FEI Nanopico Ctr, Key Lab MEMS, Minist Educ, Nanjing 210096, Jiangsu, Peoples R China. [Yin, Kuibo; Zhou, Wu] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Huang, HJ (reprint author), Hohai Univ, Coll Mech & Mat, Nanjing 210098, Jiangsu, Peoples R China.; Yin, KB (reprint author), Southeast Univ, SEU FEI Nanopico Ctr, Key Lab MEMS, Minist Educ, Nanjing 210096, Jiangsu, Peoples R China.; Yin, KB (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM huanghuajie@hhu.edu.cn; yinkuibo@seu.edu.cn OI Huang, Huajie/0000-0001-5685-4994 FU Fundamental Research Funds for the Central Universities [2014B13514, 2242016K41039, MTEC-2015M03, NJ20150026]; China Postdoctoral Science Foundation [2015M580387, 2016T90414]; Natural Science Foundation of Jiangsu Province [BK20160871]; Natural Science Foundation of China [11674052]; U.S. Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division FX H.J.H. and L.L.M. contributed equally to this work. This work was financially supported by the Fundamental Research Funds for the Central Universities (Grant Nos. 2014B13514, 2242016K41039, MTEC-2015M03, and NJ20150026), China Postdoctoral Science Foundation (Grant Nos. 2015M580387 and 2016T90414), Natural Science Foundation of Jiangsu Province (Grant No. BK20160871), and Natural Science Foundation of China (Grant No. 11674052). STEM study was supported in part by the U.S. Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division (K.B.Y. and W.Z.), and through a user project at Oak Ridge National Laboratory's Center for Nanophase Materials Sciences (CNMS), which is a Department of Energy Office of Science User Facility. NR 47 TC 1 Z9 1 U1 13 U2 13 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1613-6810 EI 1613-6829 J9 SMALL JI Small PD MAR 14 PY 2017 VL 13 IS 10 AR UNSP 1603013 DI 10.1002/smll.201603013 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 EP8HJ UT WOS:000397616200012 ER PT J AU Hoye, RLZ Schulz, P Schelhas, LT Holder, AM Stone, KH Perkins, JD Vigil-Fowler, D Siol, S Scanlon, DO Zakutayev, A Walsh, A Smith, IC Melot, BC Kurchin, RC Wang, Y Shi, J Marques, FC Berry, JJ Tumas, W Lany, S Stevanovic, V Toney, MF Buonassisi, T AF Hoye, Robert L. Z. Schulz, Philip Schelhas, Laura T. Holder, Aaron M. Stone, Kevin H. Perkins, John D. Vigil-Fowler, Derek Siol, Sebastian Scanlon, David O. Zakutayev, Andriy Walsh, Aron Smith, Ian C. Melot, Brent C. Kurchin, Rachel C. Wang, Yiping Shi, Jian Marques, Francisco C. Berry, Joseph J. Tumas, William Lany, Stephan Stevanovic, Vladan Toney, Michael F. Buonassisi, Tonio TI Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations SO CHEMISTRY OF MATERIALS LA English DT Article ID METHYLAMMONIUM LEAD IODIDE; METAL HALIDE PEROVSKITES; SOLAR-CELL APPLICATIONS; DEFECT-TOLERANT SEMICONDUCTORS; RAY PHOTOELECTRON-SPECTROSCOPY; SCHOTTKY-BARRIER FORMATION; CHARGE-CARRIER DYNAMICS; AUGMENTED-WAVE METHOD; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE AB Recently, there has been an explosive growth in research based on hybrid lead halide perovskites for photovoltaics 3 owing to rapid improvements in efficiency. The advent of these "materials for solar applications has led to widespread interest in understanding the key enabling properties of these materials. This has resulted in renewed interest in related compounds and a search for materials that may replicate the defect-tolerant properties and long lifetimes of the hybrid lead-halide perovskites. Given the rapid pace of development of the field, the rises in efficiencies of these systems have outpaced the more basic understanding of these materials. Measuring or calculating the basic properties, such as crystal/electronic structure and composition, can be challenging because some of these materials have anisotropic structures, and/or are composed of both heavy metal cations and volatile, mobile, light elements. Some consequences are beam damage during characterization, composition change under vacuum, or compound effects, such as the alteration of the electronic structure through the influence of the substrate. These effects make it challenging to understand the basic properties integral to optoelectronic operation. Compounding these difficulties is the rapid pace with which the field progresses. This has created an ongoing need to continually evaluate best practices with respect to characterization and calculations, as well as to identify inconsistencies in reported values to determine if those inconsistencies are rooted in characterization methodology or materials synthesis. This article describes the difficulties in characterizing hybrid lead halide perovskites and new materials and how these challenges may be overcome. The topic was discussed at a seminar at the 2015 Materials Research Society Fall Meeting & Exhibit. This article highlights the lessons learned from the seminar and the insights of some of the attendees, with reference to both recent literature and controlled experiments to illustrate the challenges discussed. The focus in this article is on crystallography, composition measurements, photoemission spectroscopy, and calculations on perovskites and new, related absorbers. We suggest how the reporting of the important artifacts could be streamlined between groups to ensure reproducibility as the field progresses. C1 [Hoye, Robert L. Z.; Kurchin, Rachel C.; Buonassisi, Tonio] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Schulz, Philip; Holder, Aaron M.; Perkins, John D.; Vigil-Fowler, Derek; Siol, Sebastian; Zakutayev, Andriy; Berry, Joseph J.; Tumas, William; Lany, Stephan; Stevanovic, Vladan] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Schelhas, Laura T.; Toney, Michael F.] SLAC Natl Lab, Appl Energy Programs, Menlo Pk, CA 94025 USA. [Holder, Aaron M.] Univ Colorado, Dept Chem & Biol Engn, Boulder, CO 80309 USA. [Stone, Kevin H.; Toney, Michael F.] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Scanlon, David O.] UCL, Kathleen Lonsdale Mat Chem, Dept Chem, 20 Gordon St, London WC1H 0AJ, England. [Scanlon, David O.] Diamond Light Source Ltd, Diamond House,Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England. [Hoye, Robert L. Z.; Schulz, Philip; Schelhas, Laura T.; Holder, Aaron M.; Stone, Kevin H.; Perkins, John D.; Vigil-Fowler, Derek; Siol, Sebastian; Walsh, Aron; Lany, Stephan; Stevanovic, Vladan; Toney, Michael F.; Buonassisi, Tonio] Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England. [Smith, Ian C.] Stanford Univ, Dept Chem, Stanford, CA 94305 USA. [Melot, Brent C.] Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA. [Wang, Yiping; Shi, Jian] Rensselaer Polytech Inst, Dept Mat Sci & Engn, Troy, NY 12180 USA. [Marques, Francisco C.] Univ Estadual Campinas, Inst Phys, BR-13083859 Sao Paulo, Brazil. [Stevanovic, Vladan] Colorado Sch Mines, 1500 Illinois St, Golden, CO 80401 USA. RP Hoye, RLZ; Buonassisi, T (reprint author), MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA.; Hoye, RLZ; Buonassisi, T (reprint author), Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England. EM rlzh2@cam.ac.uk; buonassisi@mit.edu RI Walsh, Aron/A-7843-2008; OI Walsh, Aron/0000-0001-5460-7033; Hoye, Robert/0000-0002-7675-0065; Wang, Yiping/0000-0001-7626-3278; Scanlon, David/0000-0001-9174-8601 FU Center for Next Generation Materials by Design (CNGMD), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Science [DE-AC36-08GO28308]; National Science Foundation [DMF-08-19762, CMMI 1550941]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-76SF00515]; hybrid perovskite solar cell program of the National Center for Photovoltaics - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Office of Solar Energy Technology [DE-AC36-08GO28308DOE]; National Renewable Energy Laboratory (NREL); Rensselaer Polytechnic Institute; MITBrazil/FAPESP Grant [2012/10127-5]; FAPESP [2014/50718-8]; "Rapid Development" project FX The authors thank Dr. Austin J. Akey, Rebecca A. Belisle, Dr. Riley E. Brandt, Jeremy R. Poindexter, Douglas Fabini, Prof. Dr. Douglas Galvao, Natalia F. Coutinho, and Dr. Cristiano Woellner for technical dicussions. This work was supported as part of the Center for Next Generation Materials by Design (CNGMD), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Science, under Contract No. DE-AC36-08GO28308. The authors also thank the MRSEC Shared Experimental Facilities at MIT, supported by the National Science Foundation (No.: DMF-08-19762). Use of the Stanford Synchrotron Radiation Lightsource (SLAC National Accelerator Laboratory) was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-76SF00515. P.S. was supported 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, Office of Solar Energy Technology, under Award Number DE-AC36-08GO28308DOE with the National Renewable Energy Laboratory (NREL). A.Z. was supported by the "Rapid Development" project funded by the same agency. Y.W. and J.S. were supported by a start-up fund from Rensselaer Polytechnic Institute and the National Science Foundation under Grant CMMI 1550941. F.C.M. was supported by MITBrazil/FAPESP Grant 2012/10127-5 and FAPESP Grant 2014/50718-8. NR 222 TC 0 Z9 0 U1 23 U2 23 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 MAR 14 PY 2017 VL 29 IS 5 BP 1964 EP 1988 DI 10.1021/acs.chemmater.6b03852 PG 25 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EO4BO UT WOS:000396639400007 ER PT J AU Kim, JJ Bishop, SR Chen, D Tuller, HL AF Kim, Jae Jin Bishop, Sean R. Chen, Di Tuller, Harry L. TI Defect Chemistry of Pr Doped Ceria Thin Films Investigated by in Situ Optical and Impedance Measurements SO CHEMISTRY OF MATERIALS LA English DT Article ID OXIDE FUEL-CELLS; X-RAY-DIFFRACTION; CHEMICAL CAPACITANCE; OXYGEN REDUCTION; SOFC ELECTRODE; REDOX KINETICS; NONSTOICHIOMETRY; PR0.1CE0.9O2-DELTA; ABSORPTION; MODEL AB While oxygen defect equilibrium in functional oxide thin films has a strong impact on device performance and longevity, few methods exist for evaluating it in situ. In this study, simultaneous in situ optical transmission and electrochemical impedance spectroscopy measurements are demonstrated as powerful and convenient means for this purpose, utilizing PrxCe1-x,O2-delta(PCO)with multiple oxidation states for Pr (3+ and 4+) as a model system. The Pr4+ color center optical absorptivity increased linearly with the Pr4+ concentration, each independently derived from optical and chemical capacitance measurements, respectively, at elevated temperatures (550-700 degrees C) and under controlled pO(2) (10(-4)-1 atm), validating the use of optical absorption as a convenient means for monitoring defect concentrations and oxygen nonstoichiometry. The extracted extinction coefficient for Pr4+ (epr(4+), = 5.86 +/- 0.12 x 10(-18) cm(2) with y-axis intercept of 927.5 +/- 207.3 cm (-1)) can now be utilized to study defect equilibria of PCO, and by extension other relevant oxide films, by optical means alone. This enables defect characterization at reduced temperatures where other characterization techniques, for example, chemical capacitance, may not be feasible. C1 [Kim, Jae Jin; Bishop, Sean R.; Chen, Di; Tuller, Harry L.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Bishop, Sean R.; Tuller, Harry L.] MIT, Ctr Mat Proc, Cambridge, MA 02139 USA. [Tuller, Harry L.] Kyushu Univ, Int Inst Carbon Neutral Energy Res, Fukuoka 8190395, Japan. [Kim, Jae Jin] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Bishop, Sean R.] Redox Power Syst LLC, College Pk, MD 20740 USA. [Chen, Di] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. RP Tuller, HL (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.; Tuller, HL (reprint author), MIT, Ctr Mat Proc, Cambridge, MA 02139 USA.; Tuller, HL (reprint author), Kyushu Univ, Int Inst Carbon Neutral Energy Res, Fukuoka 8190395, Japan. EM tuller@mit.edu FU Department of Energy, Basic Energy Sciences [DE SC0002633]; Kwanjeong Educational Foundation FX This research was funded by the Department of Energy, Basic Energy Sciences under award DE SC0002633. J.J.K. thanks The Kwanjeong Educational Foundation for partial fellowship support. 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 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD MAR 14 PY 2017 VL 29 IS 5 BP 1999 EP 2007 DI 10.1021/acs.chemmater.6b03307 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EO4BO UT WOS:000396639400010 ER PT J AU Ma, YL Zhou, Y Du, CY Zuo, PJ Cheng, XQ Han, LL Nordlund, D Gao, YZ Yin, GP Xin, HLL Doeff, MM Lin, F Chen, GY AF Ma, Yulin Zhou, Yan Du, Chunyu Zuo, Pengjian Cheng, Xinqun Han, Lili Nordlund, Dennis Gao, Yunzhi Yin, Geping Xin, Huolin L. Doeff, Marca M. Lin, Feng Chen, Guoying TI A New Anion Receptor for Improving the Interface between Lithium- and Manganese-Rich Layered Oxide Cathode and the Electrolyte SO CHEMISTRY OF MATERIALS LA English DT Article ID LI-ION BATTERIES; TRANSITION-METAL OXIDES; CHARGE-DISCHARGE CYCLE; EQUAL-TO 0.5; TRIS(PENTAFLUOROPHENYL) BORANE; SURFACE RECONSTRUCTION; RECHARGEABLE BATTERIES; PHASE EVOLUTION; PERFORMANCE; STABILITY AB Surface degradation on cycled lithium-ion battery cathode particles is governed not only by intrinsic thermodynamic properties of the material but also, oftentimes more predominantly, by the side reactions with the electrolytic solution. A superior electrolyte inhibits these undesired side reactions on the cathode and at the electrolyte interface, which consequently minimizes the deterioration of the cathode surface. The present study investigates a new boron-based anion receptor, tris(2,2,2-trifluoroethyl)-borate (TTFEB), as an electrolyte additive in cells containing a lithium- and manganese-rich layered oxide cathode, Li1.16Ni0.2Co0.1Mn0.54O2. Our electrochemical studies demonstrate that the cycling performance and Coulombic efficiency are significantly improved because of the additive, in particular, under elevated temperature conditions. Spectroscopic analyses revealed that the addition of 0.5 wt % TTFEB is capable of reducing the content of lithium-containing inorganic species within the cathode-electrolyte interphase layer and minimizing the reduction of tetravalent Mn4+ at the cathode surface. Our work introduces a novel additive highly effective in improving lithium-ion battery performance, highlights the importance in preserving the surface properties of cathode materials, and provides new insights on the working mechanism of electrolyte additives. C1 [Ma, Yulin; Zhou, Yan; Du, Chunyu; Zuo, Pengjian; Cheng, Xinqun; Gao, Yunzhi; Yin, Geping] Harbin Inst Technol, Sch Chem & Chem Engn, MIIT Key Lab Crit Mat Technol New Energy Convers, Harbin 150001, Peoples R China. [Ma, Yulin; Doeff, Marca M.; Lin, Feng; Chen, Guoying] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. [Han, Lili; Xin, Huolin L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Nordlund, Dennis] SLAC, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Lin, Feng] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA. RP Ma, YL (reprint author), Harbin Inst Technol, Sch Chem & Chem Engn, MIIT Key Lab Crit Mat Technol New Energy Convers, Harbin 150001, Peoples R China.; Ma, YL; Chen, GY (reprint author), Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. EM mayulin@hit.edu.cn; gchen@lbl.gov FU National Science Foundation of China [51202047, 21373072]; Heilongjiang Postdoctoral Fund [LBH-Z11141]; China Scholarship Council; Assistant Secretary for Energy Efficiency and Renewable Energy, Office of FreedomCAR and Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704]; U.S. Department of Energy, Office of Science [DE-AC02-765F00515]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-765F00515]; Virginia Tech Department of Chemistry startup funds FX This work was supported by the National Science Foundation of China (Nos. 51202047 and 21373072), the Heilongjiang Postdoctoral Fund (No. LBH-Z11141) and China Scholarship Council. We would like to acknowledge the support by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of FreedomCAR and Vehicle Technologies of the U.S. Department of Energy (under Contract No. DE-AC02-05CH11231). This research used the Hitachi dedicated STEM of the Center for Functional Nanomaterials, which is a U.S. Department of Energy Office of Science Facility, at Brookhaven National Laboratory (under Contract No. DE-SC0012704). The synchrotron X-ray portion of this work was 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 that is supported by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Contract No. DE-AC02-765F00515. F.L. and D.N. would like to thank Dr. J.-S. Lee for the assistance at SSRL beamline 8-2. F.L. gratefully acknowledges Virginia Tech Department of Chemistry startup funds. NR 49 TC 0 Z9 0 U1 19 U2 19 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 MAR 14 PY 2017 VL 29 IS 5 BP 2141 EP 2149 DI 10.1021/acs.chemmater.6b04784 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EO4BO UT WOS:000396639400026 ER PT J AU Benson, EE Miller, EM Nanayakkara, SU Svedruzic, D Ferrere, S Neale, NR van de Lagemaat, J Gregg, BA AF Benson, Eric E. Miller, Elisa M. Nanayakkara, Sanjini U. Svedruzic, Drazenka Ferrere, Suzanne Neale, Nathan R. van de Lagemaat, Jao Gregg, Brian A. TI Semiconductor-to-Metal Transition in Rutile TiO2 Induced by Tensile Strain SO CHEMISTRY OF MATERIALS LA English DT Article ID SHAPE-MEMORY ALLOY; ELASTIC STRAIN; WATER OXIDATION; CARRIER MOBILITY; OXYGEN EVOLUTION; THIN-FILMS; NANOWIRES; THICKNESS; ELECTROCHEMISTRY; PHOTOANODES AB We report the first observation of a reversible, degenerate doping of titanium dioxide with strain, which is referred to as a semiconductor-to-metaltransition. Application of tensile strain to a 50 nm film of rutile TiO2 thermally grown on a superelastic nitinol (NiTi intermetallic) substrate causes reversible degenerate doping as evidenced by electrochemistry, X-ray photoelectron spectroscopy (XPS), and conducting atomic force microscopy (CAFM). Cyclic voltammetry and impedance measurements show behavior characteristic of a highly doped n-type semiconductor for unstrained TiO2 transitioning to metallic behavior under tensile strain. The transition reverses when strain is removed. Valence band XPS spectra show that samples strained to 5% exhibit metallic-like intensity near the Fermi level. Strain also induces a distinct transition in CAFM current voltage curves from rectifying (typical of an n-type semiconductor) to ohmic (metal-like) behavior. We propose that strain raises the energy distribution of oxygen vacancies (n-type dopants) near the conduction band and causes an increase in carrier concentration. As the carrier concentration is increased, the width of the depletion region is reduced, which then permits electron tunneling through the space charge barrier resulting in the observed metallic behavior. C1 [Benson, Eric E.; Miller, Elisa M.; Nanayakkara, Sanjini U.; Svedruzic, Drazenka; Ferrere, Suzanne; Neale, Nathan R.; van de Lagemaat, Jao; Gregg, Brian A.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Benson, EE (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. FU U.S. Department of Energy, Office of Science, Basic Energy Science, Division of Chemical Sciences, Geosciences and Biosciences [DE-AC36-08GO28308] FX This work was funded by the U.S. Department of Energy, Office of Science, Basic Energy Science, Division of Chemical Sciences, Geosciences and Biosciences, under Contract No. DE-AC36-08GO28308 to NREL. NR 55 TC 0 Z9 0 U1 8 U2 8 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 MAR 14 PY 2017 VL 29 IS 5 BP 2173 EP 2179 DI 10.1021/acs.chemmater.6b04881 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EO4BO UT WOS:000396639400030 ER PT J AU Mukherjee, A Sa, N Phillips, PJ Burrell, A Vaughey, J Klie, RF AF Mukherjee, Arijita Sa, Niya Phillips, Patrick J. Burrell, Anthony Vaughey, John Klie, Robert F. TI Direct Investigation of Mg Intercalation into the Orthorhombic V2O5 Cathode Using Atomic-Resolution Transmission Electron Microscopy SO CHEMISTRY OF MATERIALS LA English DT Article ID LITHIUM BATTERIES; ION BATTERIES; ELECTROCHEMICAL INSERTION; 1ST-PRINCIPLES EVALUATION; APROTIC ELECTROLYTES; MAGNESIUM; TRANSITION; PHASES; OXIDES; LIMITS AB Batteries based on Mg metal anode can promise much higher specific volumetric capacity and energy density compared to Li-ion systems and are, at the same time, safer and more cost-effective. While previous experimental reports have claimed reversible Mg intercalation into beyond Chevrel phase cathodes, they provide limited evidence of true Mg intercalation other than electrochemical data. Transmission electron microscopy techniques provide unique capabilities to directly image Mg intercalation and quantify the redox reaction within the cathode material. Here, we present a systematic study of Mg insertion into orthorhombic V2O5, combining aberration-corrected scanning transmission electron microscopy (STEM) imaging, electron energy-loss spectroscopy (EELS), and energy-dispersive X-ray spectroscopy (EDX) analysis. We compare the results from an electrochemically cycled V2O5 cathode in a prospective full cell with Mg metal anode with a chemically synthesized MgV2O5 sample. Results suggest that the electrochemically cycled orthorhombic V2O5 cathode shows a local formation of the theoretically predicted epsilon-Mg0.5V(2)O(5) phase; however, the intercalation levels of Mg are lower than different from the chemically synthesized sample, which is found to represent the delta-MgV2O5 phase. predicted. This phase is C1 [Mukherjee, Arijita; Phillips, Patrick J.; Klie, Robert F.] Univ Illinois, Dept Phys, Chicago, IL 60607 USA. [Sa, Niya; Burrell, Anthony; Vaughey, John] Argonne Natl Lab, Chem Sci & Engn Div, 9770 South Cass Ave, Lemont, IL 60439 USA. [Mukherjee, Arijita; Sa, Niya; Phillips, Patrick J.; Burrell, Anthony; Vaughey, John; Klie, Robert F.] Argonne Natl Lab, JCESR, 9700 South Cass Ave, Lemont, IL 60439 USA. RP Mukherjee, A (reprint author), Univ Illinois, Dept Phys, Chicago, IL 60607 USA.; Mukherjee, A (reprint author), Argonne Natl Lab, JCESR, 9700 South Cass Ave, Lemont, IL 60439 USA. FU Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub - U.S Department of Energy (DOE), Office of Science, Basic Energy Sciences; National Science Foundation [DMR-0959470] FX This work is supported by Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by U.S Department of Energy (DOE), Office of Science, Basic Energy Sciences. The acquisition of UIC JEOL JEM ARM200CF is supported by an MRI-R2 grant from the National Science Foundation (Grant no. DMR-0959470). The use of instrumentation at UIC Research Resources Center (RRC-East) is acknowledged. Dr Alan Nicholls at UIC Electron Microscopy Service (EMS), RRC East, is also acknowledged for his help and support. NR 39 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 MAR 14 PY 2017 VL 29 IS 5 BP 2218 EP 2226 DI 10.1021/acs.chemmater.6b05089 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EO4BO UT WOS:000396639400035 ER PT J AU Bokel, FA Engmann, S Herzing, AA Collins, BA Ro, HW DeLongchamp, DM Richter, LJ Schaible, E Hexemer, A AF Bokel, Felicia A. Engmann, Sebastian Herzing, Andrew A. Collins, Brian A. Ro, Hyun Wook DeLongchamp, Dean M. Richter, Lee J. Schaible, Eric Hexemer, Alexander TI In Situ X-ray Scattering Studies of the Influence of an Additive on the Formation of a Low-Bandgap Bulk Heterojunction SO CHEMISTRY OF MATERIALS LA English DT Article ID POLYMER SOLAR-CELLS; HIGH-EFFICIENCY; THIN-FILM; PROCESSING ADDITIVES; MORPHOLOGY CONTROL; ALKANE DITHIOLS; BLEND FILMS; REAL-TIME; PHOTOVOLTAICS; MIXTURES AB The evolution of the morphology of a high -efficiency, blade -coated, organic -photovoltaic (OPV) active layer containing the low band gap polymer poly[(4,8-bis[5-(2-ethylhexyl)thiophene-2yl]benzo [1,2-b :4,5-b dithioph en e) -2,6-diyl-a lt-(4-(2-ethylh exan oyl) thieno [3,4-b]thiophene))-2,6-diy1] (PBDTTT-C-T) is examined by in situ X-ray scattering. In situ studies enable real-time characterization of the effect of the processing additive 1,8-diiodoocatane (DIO) on the active layer morphology. In the presence of DIO, X-ray scattering indicates that domain structure radically changes and increases in purity, while X-ray diffraction reveals little change in crystallinity/local order. The solidification behavior of this active layer differs dramatically from those that strongly crystallize such as poly(3hexylthiophene) and small molecule containing systems, exposing significant diversity in the solidification routes relevant to high-efficiency polymer fullerene OPV processing. In the presence of DIO, we find quantitative agreement between the evolution of the phase structure revealed by small -angle X-ray scattering and the binodal phase structure of a simple Flory Huggins model. C1 [Bokel, Felicia A.; Engmann, Sebastian; Collins, Brian A.; Ro, Hyun Wook; DeLongchamp, Dean M.; Richter, Lee J.] NIST, Mat Sci & Engn Div, Gaithersburg, MD 20899 USA. [Herzing, Andrew A.] NIST, Mat Measurement Sci Div, Gaithersburg, MD 20899 USA. [Schaible, Eric; Hexemer, Alexander] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Bokel, Felicia A.] BASF Corp, Wyandotte, MI 48192 USA. [Collins, Brian A.] Washington State Univ, Dept Phys & Astron, Pullman, WA 99164 USA. RP Richter, LJ (reprint author), NIST, Mat Sci & Engn Div, Gaithersburg, MD 20899 USA. EM lee.richter@nist.gov FU National Research Council; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX F.A.B. and B.A.C. acknowledge a National Research Council fellowship. Beamline support at beamline 11.0.1.2 was provided by Anthony Young and Cheng Wang. Beamline support at beamline 7.3.3 was provided by Eric Schaible and Polite Stewart. Beamlines 11.0.1.2 and 7.3.3 at the Advanced Light Source are supported by the Director of the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 55 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 MAR 14 PY 2017 VL 29 IS 5 BP 2283 EP 2293 DI 10.1021/acs.chemmater.6b05358 PG 11 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EO4BO UT WOS:000396639400043 ER PT J AU Jian, ZL Bomrnier, C Luo, LL Li, ZF Wang, WT Wang, CM Greaney, PA Ji, XL AF Jian, Zelang Bommier, Clement Luo, Langli Li, Zhifei Wang, Wentao Wang, Chongmin Greaney, P. Alex Ji, Xiulei TI Insights on the Mechanism of Na-Ion Storage in Soft Carbon Anode SO CHEMISTRY OF MATERIALS LA English DT Article ID GRAPHITE INTERCALATION COMPOUNDS; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; CYCLING PERFORMANCE; ELECTRODE MATERIALS; ENERGY-STORAGE; BATTERY ANODES; HIGH-CAPACITY; SODIUM; CHEMISTRY AB Graphite is the commercial anode for lithium-ion batteries; however, it fails to extend its success to sodium-ion batteries. Recently, we demonstrated that a low-cost amorphous carbon soft carbon exhibits remarkable rate performance and stable cycling life of Na-ion storage. However, its Na-ion storage mechanism has remained elusive, which has plagued further development of such carbon anodes. Here, we remedy this shortfall by presenting the results from an integrated set of experimental and computational studies that, for the first time, reveal the storage mechanism for soft carbon. We find that sodium ions intercalate into graphenic layers, leading to an irreversible quasi-plateau at similar to 0.5 V versus Na+/Na as well as an irreversible expansion seen by in situ transmission electron microscopy (TEM) and X-ray diffraction (XRD). Such a high-potential plateau is correlated to the defective local structure inside the turbostratic stacking of soft carbon and the associated high-binding energies with Na ions, suggesting a trapping mechanism. On the other hand, soft carbon exhibits long sloping regions above and below the quasi-plateau during the first sodiation, where the sloping regions present highly reversible behavior. It is attributed to the more defects contained by soft carbon revealed by neutron total scattering and the associated pair distribution function studies. C1 [Jian, Zelang; Bommier, Clement; Li, Zhifei; Wang, Wentao; Ji, Xiulei] Oregon State Univ, Dept Chem, Gilbert Hall 153, Corvallis, OR 97331 USA. [Luo, Langli; Wang, Chongmin] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Greaney, P. Alex] Univ Calif Riverside, Mat Sci & Engn Program, Riverside, CA 92521 USA. RP Ji, XL (reprint author), Oregon State Univ, Dept Chem, Gilbert Hall 153, Corvallis, OR 97331 USA.; Wang, CM (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.; Greaney, PA (reprint author), Univ Calif Riverside, Mat Sci & Engn Program, Riverside, CA 92521 USA. EM Chongrnin.Wang@pnnl.gov; agreaney@engr.ucr.edu; david.ji@oregonstate.edu FU U.S. National Science Foundation [1507391]; U.S. Department of Energy [DE-AR0000297TDD]; 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]; DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RLO1830]; National Science Foundation [ACI-1053575]; Scientific User Facilities Division, Office of Basic Energy Sciences of the U.S. DOE FX X. J. and P. A G. thank the financial support from the U.S. National Science Foundation, award Number 1507391. C. M. W. is grateful to the support from the U.S. Department of Energy, award number DE-AR0000297TDD. C. M. W is supported by 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. The in situ TEM was conducted in the William R. Wiley Environmental Molecular Sciences Laboratory (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-AC05-76RLO1830. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. Neutron total scattering and PDF studies at ORNL's Spallation Neutron Source were sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences of the U.S. DOE. NR 46 TC 0 Z9 0 U1 12 U2 12 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 MAR 14 PY 2017 VL 29 IS 5 BP 2314 EP 2320 DI 10.1021/acs.chemmater.6b05474 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EO4BO UT WOS:000396639400046 ER PT J AU Zhang, Q Brady, AB Pelliccione, CJ Bock, DC Bruck, AM Li, J Sarbada, V Hull, R Stach, EA Takeuchi, KJ Takeuchi, ES Liu, P Marschilok, AC AF Zhang, Qing Brady, Alexander B. Pelliccione, Christopher J. Bock, David C. Bruck, Andrea M. Li, Jing Sarbada, Varun Hull, Robert Stach, Eric A. Takeuchi, Kenneth J. Takeuchi, Esther S. Liu, Ping Marschilok, Amy C. TI Investigation of Structural Evolution of Li1.1V3O8 by In Situ X-ray Diffraction and Density Functional Theory Calculations SO CHEMISTRY OF MATERIALS LA English DT Article ID LITHIUM-ION BATTERIES; VANADIUM-OXIDE NANOTUBES; ELECTRODE MATERIALS; CATHODE MATERIALS; ELECTROCHEMICAL PROPERTIES; SECONDARY BATTERIES; INSERTION; LIV3O8; PERFORMANCE; LI1+XV3O8 AB Li1.1V3O8 is a promising cathode material for Li -ion batteries, because of its high theoretical capacity (362 mAh g(-1)) and good rate performance. In this study, the structural evolution of Li1.1V3O8 material during electrochemical dis(charge) processes was investigated using a combination of theoretical calculations and experimental data. Density functional theory (DFT) was used to predict the intermediate structures at various lithiation states, as well as the stability of major phases. In order to validate these predictions, in situ X-ray diffraction (XRD) data was collected operando, allowing for the phase transformations to be monitored under current load and eliminating the possibilities of structural relaxation processes and environmental oxidation. Rietveld refinement was performed to fit the diffraction data with the DFT-derived structures and to analyze the fractions of major phases as a function of dis(charge)..The DFT calculations identified three stable states that were validated by the in situ XRD result: a Li-poor a phase (Li-1), a Li -rich a -phase (Li-2.5), and a fi-phase (Li-4). The DFT-predicted particle shape based on the surface energy of the (100), (001), and (010) planes rationalized the preferential orientation of Li1.1V3O8 particles along the [010] direction in the electrode. Furthermore, the onset and offset of the alpha ->beta transition, as well as the phase fractions of alpha and beta determined via in situ XRD, related well with the DFT-derived relative stability of each phase. Thus, by integrating DFT calculations with experimental work, this work provides a thorough understanding of the structural transformations in Li(1.1)V(3)O(8)during electrochemical dis(charge). C1 [Zhang, Qing; Brady, Alexander B.; Li, Jing; Takeuchi, Kenneth J.; Takeuchi, Esther S.; Marschilok, Amy C.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA. [Pelliccione, Christopher J.; Bock, David C.; Takeuchi, Esther S.; Liu, Ping] Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA. [Bruck, Andrea M.; Takeuchi, Kenneth J.; Takeuchi, Esther S.; Marschilok, Amy C.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Sarbada, Varun; Hull, Robert] Rensselaer Polytech Inst, Dept Mat Sci & Engn, Troy, NY 12180 USA. [Hull, Robert] Rensselaer Polytech Inst, Ctr Mat Devices & Integrated Syst, Troy, NY 12180 USA. [Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Marschilok, AC (reprint author), SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.; Liu, P (reprint author), Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA.; Marschilok, AC (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. EM pingliu3@bnl.gov; amy.marschilok@stonybrook.edu FU Center for Mesoscale Transport Properties, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012673]; DOE-BES User Facility Division [DE-SC0012704] FX This study was supported by Center for Mesoscale Transport Properties, an Energy Frontier Research Center supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0012673. DFT calculations and some transmission electron microscopy experiments were performed using facilities at the Center for Functional Nanomaterials at Brookhaven National Laboratory, which was supported by DOE-BES User Facility Division (under Contract No. DE-SC0012704). Transmission electron microscopy at RPI made extensive use of the facilities in the Center for Materials, Devices and Integrated Systems (cMDIS). NR 37 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 MAR 14 PY 2017 VL 29 IS 5 BP 2364 EP 2373 DI 10.1021/acs.chemmater.7b00096 PG 10 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EO4BO UT WOS:000396639400052 ER PT J AU Gu, XW Ye, XC Koshy, DM Vachhani, S Hosemann, P Alivisatos, AP AF Gu, X. Wendy Ye, Xingchen Koshy, David M. Vachhani, Shraddha Hosemann, Peter Alivisatos, A. Paul TI Tolerance to structural disorder and tunable mechanical behavior in self-assembled superlattices of polymer-grafted nanocrystals SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE elasticity; buckling; nanocomposite; thin film; nanoindentation ID NANOPARTICLE MEMBRANES; SINGLE-COMPONENT; THIN-FILMS; BINARY SUPERLATTICES; BRUSHES; SOLIDS; NANOCOMPOSITES; SUPERCRYSTALS; SENSORS; ARRAYS AB Large, freestanding membranes with remarkably high elastic modulus (>10 GPa) have been fabricated through the self-assembly of ligand-stabilized inorganic nanocrystals, even though these nanocrystals are connected only by soft organic ligands (e.g., dodecanethiol or DNA) that are not cross-linked or entangled. Recent developments in the synthesis of polymer-grafted nanocrystals have greatly expanded the library of accessible superlattice architectures, which allows superlattice mechanical behavior to be linked to specific structural features. Here, colloidal self-assembly is used to organize polystyrene-grafted Au nanocrystals at a fluid interface to form ordered solids with sub10-nm periodic features. Thin-film buckling and nanoindentation are used to evaluate the mechanical behavior of polymer-grafted nanocrystal superlattices while exploring the role of polymer structural conformation, nanocrystal packing, and superlattice dimensions. Superlattices containing 3-20 vol % Au are found to have an elastic modulus of similar to 6-19 GPa, and hardness of similar to 120-170 MPa. We find that rapidly self-assembled superlattices have the highest elastic modulus, despite containing significant structural defects. Polymer extension, interdigitation, and grafting density are determined to be critical parameters that govern superlattice elastic and plastic deformation. C1 [Gu, X. Wendy; Ye, Xingchen; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Ye, Xingchen] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Vachhani, Shraddha] Hysitron Inc, Minneapolis, MN 55344 USA. [Hosemann, Peter] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM paul.alivisatos@berkeley.edu FU "Self-Assembly of Organic/Inorganic Nanocomposite Materials" Program; Engineering and Technology Program, Office of Basic Energy Sciences of the US Department of Energy [DE-AC02-05CH11231]; [KC3104] FX We thank Dr. Stefan Fischer for help with TGA and Prof. Ting Xu and Katherine Evans for AFM access. We deeply appreciate Prof. Ting Xu, Prof. Robert Ritchie, and Prof. Kenneth Shull for useful comments and discussion. We gratefully acknowledge financial support from the "Self-Assembly of Organic/Inorganic Nanocomposite Materials" Program, KC3104, Engineering and Technology Program, Office of Basic Energy Sciences of the US Department of Energy, under Contract DE-AC02-05CH11231. NR 49 TC 0 Z9 0 U1 9 U2 9 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 MAR 14 PY 2017 VL 114 IS 11 BP 2836 EP 2841 DI 10.1073/pnas.1618508114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN6DH UT WOS:000396094200034 PM 28242704 ER PT J AU Marmont, LS Rich, JD Whitney, JC Whitfield, GB Almblad, H Robinson, H Parsek, MR Harrison, JJ Howell, PL AF Marmont, Lindsey S. Rich, Jacquelyn D. Whitney, John C. Whitfield, Gregory B. Almblad, Henrik Robinson, Howard Parsek, Matthew R. Harrison, Joe J. Howell, P. Lynne TI Oligomeric lipoprotein PelC guides Pel polysaccharide export across the outer membrane of Pseudomonas aeruginosa SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE biofilms; exopolysaccharides; Pseudomonas aeruginosa; PEL; X-ray crystallography ID GRAM-NEGATIVE BACTERIA; SMALL-COLONY VARIANTS; CYSTIC-FIBROSIS LUNG; BIOFILM FORMATION; EXOPOLYSACCHARIDE PRODUCTION; VIBRIO-CHOLERAE; DI-GMP; PROTEIN; SEQUENCE; GENOME AB Secreted polysaccharides are important functional and structural components of bacterial biofilms. The opportunistic pathogen Pseudomonas aeruginosa produces the cationic exopolysaccharide Pel, which protects bacteria from aminoglycoside antibiotics and contributes to biofilm architecture through ionic interactions with extracellular DNA. A bioinformatics analysis of genome databases suggests that gene clusters for Pel biosynthesis are present in > 125 bacterial species, yet little is known about how this biofilm exopolysaccharide is synthesized and exported from the cell. In this work, we characterize PelC, an outer membrane lipoprotein essential for Pel production. Crystal structures of PelC from Geobacter metallireducens and Paraburkholderia phytofirmans coupled with structure-guided disulfide cross-linking in Rho. aeruginosa suggest that PelC assembles into a 12-subunit ring-shaped oligomer. In this arrangement, an aromatic belt in proximity to its lipidation site positions the highly electronegative surface of PelC toward the periplasm. PelC is structurally similar to the Escherichia coli amyloid exporter CsgG; however, unlike CsgG, PelC does not possess membrane-spanning segments required for polymer export across the outer membrane. We show that the multidomain protein PelB with a predicted C-terminal beta-barrel porin localizes to the outer membrane, and propose that PelC functions as an electronegative funnel to guide the positively charged Pel polysaccharide toward an exit channel formed by PelB. Together, our findings provide insight into the unique molecular architecture and export mechanism of the Pel apparatus, a widespread exopolysaccharide secretion system found in environmental and pathogenic bacteria. C1 [Marmont, Lindsey S.; Whitney, John C.; Whitfield, Gregory B.; Howell, P. Lynne] Hosp Sick Children, Program Mol Struct & Funct, Toronto, ON M5G 0A4, Canada. [Marmont, Lindsey S.; Whitney, John C.; Whitfield, Gregory B.; Howell, P. Lynne] Univ Toronto, Dept Biochem, Toronto, ON M5S 1A8, Canada. [Rich, Jacquelyn D.; Almblad, Henrik; Harrison, Joe J.] Univ Calgary, Dept Biol Sci, Calgary, AB T2N 1N4, Canada. [Robinson, Howard] Brookhaven Natl Lab, Photon Sci Div, Upton, NY 11973 USA. [Parsek, Matthew R.] Univ Washington, Dept Microbiol, Seattle, WA 98195 USA. [Whitney, John C.] McMaster Univ, Dept Biochem & Biomed Sci, Hamilton, ON L8S 4K1, Canada. RP Howell, PL (reprint author), Hosp Sick Children, Program Mol Struct & Funct, Toronto, ON M5G 0A4, Canada.; Howell, PL (reprint author), Univ Toronto, Dept Biochem, Toronto, ON M5S 1A8, Canada. EM howell@sickkids.ca FU Canadian Institutes of Health Research [43998]; NIH [2R01AI077628]; Natural Sciences and Engineering Research Council (NSERC) Discovery Grant [435631]; NSERC Canada Graduate Scholarships; Ontario Graduate Scholarship Program; Hospital for Sick Children Foundation Student Scholarship Program; US Department of Energy; NIH National Center for Research Resources FX This work was supported in part by Canadian Institutes of Health Research Grant 43998 (to P.L.H.); NIH Grant 2R01AI077628 (to M.R.P.); and Natural Sciences and Engineering Research Council (NSERC) Discovery Grant 435631 (to J.J.H.). P.L.H. and J.J.H. are recipients of Canada Research Chairs; L.S.M., G.B.W., and J.C.W. were supported by NSERC Canada Graduate Scholarships; and L.S.M. and J. C. W. were supported by graduate scholarships from the Ontario Graduate Scholarship Program and the Hospital for Sick Children Foundation Student Scholarship Program. Beamline X29 at National Synchrotron Light Source is supported by the US Department of Energy and the NIH National Center for Research Resources. NR 73 TC 0 Z9 0 U1 6 U2 6 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 MAR 14 PY 2017 VL 114 IS 11 BP 2892 EP 2897 DI 10.1073/pnas.1613606114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN6DH UT WOS:000396094200044 PM 28242707 ER PT J AU Evans, T Piper, DM Sun, HX Porcelli, T Kim, SC Han, SS Choi, YS Tian, CX Nordlund, D Doeff, MM Ban, CM Cho, SJ Oh, KH Lee, SH AF Evans, Tyler Piper, Daniela Molina Sun, Huaxing Porcelli, Timothy Kim, Seul Cham Han, Sang Sub Choi, Yong Seok Tian, Chixia Nordlund, Dennis Doeff, Marca M. Ban, Chunmei Cho, Sung-Jin Oh, Kyu Hwan Lee, Se-Hee TI In Situ Engineering of the Electrode-Electrolyte Interface for Stabilized Overlithiated Cathodes SO ADVANCED MATERIALS LA English DT Article ID LITHIUM-ION BATTERIES; FLUOROETHYLENE CARBONATE; HIGH-CAPACITY; ELECTROCHEMICAL PERFORMANCES; POSITIVE ELECTRODE; LAYERED OXIDE; OXYGEN LOSS; LI2MNO3; MECHANISM; CELLS AB The first-ever demonstration of stabilized Si/lithium-manganese-rich full cells, capable of retaining >90% energy over early cycling and >90% capacity over more than 750 cycles at the 1C rate (100% depth-of-discharge), is made through the utilization of a modified ionic-liquid electrolyte capable of forming a favorable cathode-electrolyte interface. [GRAPHICS] . C1 [Evans, Tyler; Lee, Se-Hee] Univ Colorado, Dept Mech Engn, Boulder, CO 80309 USA. [Evans, Tyler; Piper, Daniela Molina] SiILion Inc, Broomfield, CO 80020 USA. [Sun, Huaxing; Porcelli, Timothy] Univ Colorado, Dept Chem, Boulder, CO 80309 USA. [Kim, Seul Cham; Han, Sang Sub; Choi, Yong Seok; Oh, Kyu Hwan] Seoul Natl Univ, Dept Mat Sci & Engn, Seoul 151742, South Korea. [Tian, Chixia; Doeff, Marca M.] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. [Nordlund, Dennis] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Ban, Chunmei] Natl Renewable Energy Lab, Ctr Chem & Mat Sci, Golden, CO 80401 USA. [Cho, Sung-Jin] North Carolina A&T State Univ, Joint Sch Nanosci & Nanoengn, Greensboro, NC 27411 USA. RP Lee, SH (reprint author), Univ Colorado, Dept Mech Engn, Boulder, CO 80309 USA. EM sehee.lee@colorado.edu OI Doeff, Marca/0000-0002-2148-8047 NR 50 TC 0 Z9 0 U1 9 U2 9 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 MAR 14 PY 2017 VL 29 IS 10 AR UNSP 1604549 DI 10.1002/adma.201604549 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 EN7FF UT WOS:000396166800011 ER PT J AU Xu, B Agne, MT Feng, TL Chasapis, TC Ruan, XL Zhou, YL Zheng, HM Bahk, JH Kanatzidis, MG Snyder, GJ Wu, Y AF Xu, Biao Agne, Matthias T. Feng, Tianli Chasapis, Thomas C. Ruan, Xiulin Zhou, Yilong Zheng, Haimei Bahk, Je-Hyeong Kanatzidis, Mercouri G. Snyder, Gerald Jeffrey Wu, Yue TI Nanocomposites from Solution-Synthesized PbTe-BiSbTe Nanoheterostructure with Unity Figure of Merit at Low-Medium Temperatures (500-600 K) SO ADVANCED MATERIALS LA English DT Article ID HIGH-THERMOELECTRIC PERFORMANCE; BI2TE3 SINGLE-CRYSTALS; BISMUTH TELLURIDE; BULK THERMOELECTRICS; POWER-GENERATION; HETEROSTRUCTURES; EFFICIENCY; DISTORTION; ALLOYS AB A scalable, low-temperature solution process is used to synthesize precursor material for Pb-doped Bi0.7Sb1.3Te3 thermoelectric nanocomposites. The controllable Pb-doping leads to the increase in the optical bandgap, thus delaying the onset of bipolar conduction. Furthermore, the solution synthesis enables nanostructuring, which greatly reduces thermal conductivity. As a result, this material exhibits a zT = 1 over the 513-613 K range. [GRAPHICS] . C1 [Xu, Biao; Wu, Yue] Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Agne, Matthias T.; Chasapis, Thomas C.; Snyder, Gerald Jeffrey] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Feng, Tianli; Ruan, Xiulin] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. [Zhou, Yilong; Zheng, Haimei] Lawrence Berkeley Natl Lab, Div Mat Sci, Bldg 62 Room 211,1 Cyclotron Rd, Berkeley, CA 94720 USA. [Bahk, Je-Hyeong] Univ Cincinnati, Dept Mech & Mat Engn, Cincinnati, OH 45221 USA. [Kanatzidis, Mercouri G.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. RP Wu, Y (reprint author), Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA.; Snyder, GJ (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.; Bahk, JH (reprint author), Univ Cincinnati, Dept Mech & Mat Engn, Cincinnati, OH 45221 USA. EM bahkjg@uc.edu; jeff.snyder@northwestern.edu; yuewu@iastate.edu RI Snyder, G. Jeffrey/E-4453-2011 OI Snyder, G. Jeffrey/0000-0003-1414-8682 NR 47 TC 0 Z9 0 U1 19 U2 19 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 MAR 14 PY 2017 VL 29 IS 10 AR UNSP 1605140 DI 10.1002/adma.201605140 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 EN7FF UT WOS:000396166800020 ER PT J AU Boenisch, MJ Broz, KL Purvine, SO Chrisler, WB Nicora, CD Connolly, LR Freitag, M Baker, SE Kistler, HC AF Boenisch, Marike Johanne Broz, Karen Lisa Purvine, Samuel Owen Chrisler, William Byron Nicora, Carrie Diana Connolly, Lanelle Reine Freitag, Michael Baker, Scott Edward Kistler, Harold Corby TI Structural reorganization of the fungal endoplasmic reticulum upon induction of mycotoxin biosynthesis SO SCIENTIFIC REPORTS LA English DT Article ID HMG-COA REDUCTASE; UNFOLDED-PROTEIN-RESPONSE; COENZYME-A REDUCTASE; FUSARIUM-GRAMINEARUM; NATURAL-PRODUCTS; CYTOCHROME-P450 OVERPRODUCTION; SACCHAROMYCES-CEREVISIAE; MEMBRANE DOMAIN; IN-VITRO; YEAST AB Compartmentalization of metabolic pathways to particular organelles is a hallmark of eukaryotic cells. Knowledge of the development of organelles and attendant pathways under different metabolic states has been advanced by live cell imaging and organelle specific analysis. Nevertheless, relatively few studies have addressed the cellular localization of pathways for synthesis of fungal secondary metabolites, despite their importance as bioactive compounds with significance to medicine and agriculture. When triggered to produce sesquiterpene (trichothecene) mycotoxins, the endoplasmic reticulum (ER) of the phytopathogenic fungus Fusarium graminearum is reorganized both in vitro and in planta. Trichothecene biosynthetic enzymes accumulate in organized smooth ER with pronounced expansion at perinuclear-and peripheral positions. Fluorescence tagged trichothecene biosynthetic proteins co-localize with the modified ER as confirmed by co- fluorescence and co-purification with known ER proteins. We hypothesize that changes to the fungal ER represent a conserved process in specialized eukaryotic cells such as in mammalian hepatocytes and B-cells. C1 [Boenisch, Marike Johanne] Univ Minnesota, Dept Agron & Plant Genet, St Paul, MN 55108 USA. [Broz, Karen Lisa; Kistler, Harold Corby] USDA ARS Cereal Dis Lab, St Paul, MN 55108 USA. [Purvine, Samuel Owen; Chrisler, William Byron; Nicora, Carrie Diana; Baker, Scott Edward] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Connolly, Lanelle Reine; Freitag, Michael] Oregon State Univ, Dept Biochem & Biophys, Corvallis, OR 97331 USA. [Kistler, Harold Corby] Univ Minnesota, Dept Plant Pathol, St Paul, MN 55108 USA. RP Kistler, HC (reprint author), USDA ARS Cereal Dis Lab, St Paul, MN 55108 USA.; Kistler, HC (reprint author), Univ Minnesota, Dept Plant Pathol, St Paul, MN 55108 USA. EM hckist@umn.edu NR 59 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 MAR 13 PY 2017 VL 7 AR 44296 DI 10.1038/srep44296 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN8NU UT WOS:000396257900001 PM 28287158 ER PT J AU Ma, XT An, K Bai, JM Chen, HL AF Ma, Xuetian An, Ke Bai, Jianmin Chen, Hailong TI NaAlTi3O8, A Novel Anode Material for Sodium Ion Battery SO SCIENTIFIC REPORTS LA English DT Article ID ELECTRODE MATERIALS; ENERGY-STORAGE; LITHIUM; NA; PERFORMANCE; SUPERCAPACITORS; CHALLENGES; MECHANISM; SYSTEMS; LI AB Sodium ion batteries are being considered as an alternative to lithium ion batteries in large-scale energy storage applications owing to the low cost. A novel titanate compound, NaAlTi3O8, was successfully synthesized and tested as a promising anode material for sodium ion batteries. Powder X-ray Diffraction (XRD) and refinement were used to analyze the crystal structure. Electrochemical cycling tests under a C/10 rate between 0.01 -2.5 V showed that similar to 83 mAh/g capacity could be achieved in the second cycle, with similar to 75% of which retained after 100 cycles, which corresponds to 0.75 Na+ insertion and extraction. The influence of synthesis conditions on electrochemical performances was investigated and discussed. NaAlTi3O8 not only presents a new anode material with low average voltage of similar to 0.5 V, but also provides a new type of intercalation anode with a crystal structure that differentiates from the anodes that have been reported. C1 [Ma, Xuetian; Chen, Hailong] Georgia Inst Technol, Woodruff Sch Mech Engn, Atlanta, GA 30332 USA. [An, Ke] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Bai, Jianmin] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. RP Chen, HL (reprint author), Georgia Inst Technol, Woodruff Sch Mech Engn, Atlanta, GA 30332 USA. EM hailong.chen@me.gatech.edu OI An, Ke/0000-0002-6093-429X FU National Science Foundation [1410936]; Georgia Institute of Technology new faculty start-up fund; Department of Energy, office of Basic Science FX H.C. and X.M. thank the funding support from the National Science Foundation under award #1410936 and from Georgia Institute of Technology new faculty start-up fund. H.C. and X.M. thank Dr. Yuanzhi Tang for providing lab space and facilities for part of the experiments. H.C. and X.M. thank Dr. Yong Ding for help in TEM, EDS, and EELS experiments. The authors thank the support of Department of Energy, office of Basic Science, through the general user programs of the user facilities at NSLS and APS. A portion of this research used resources at the Spallation Neutron Source (SNS), a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. NR 33 TC 0 Z9 0 U1 56 U2 56 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 MAR 13 PY 2017 VL 7 AR 162 DI 10.1038/s41598-017-00202-y PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO7KH UT WOS:000396869100010 PM 28279013 ER PT J AU Stevens, TE Pearce, CJ Whitten, CN Grant, RP Monson, TC AF Stevens, Tyler E. Pearce, Charles J. Whitten, Caleah N. Grant, Richard P. Monson, Todd C. TI Self-Assembled Array of Tethered Manganese Oxide Nanoparticles for the Next Generation of Energy Storage SO SCIENTIFIC REPORTS LA English DT Article ID LITHIUM ION BATTERIES; ELECTROCHEMICAL CAPACITORS; ELECTRON-TRANSPORT; SUPERCAPACITORS; CHALLENGES; INTERCALATION; COPPER(II); NICKEL(II); COBALT(II); COMPLEXES AB Many challenges must be overcome in order to create reliable electrochemical energy storage devices with not only high energy but also high power densities. Gaps exist in both battery and supercapacitor technologies, with neither one satisfying the need for both large power and energy densities in a single device. To begin addressing these challenges (and others), we report a process to create a self-assembled array of electrochemically active nanoparticles bound directly to a current collector using extremely short (2 nm or less) conductive tethers. The tethered array of nanoparticles, MnO in this case, bound directly to a gold current collector via short conducting linkages eliminates the need for fillers, resulting in a material which achieves 99.9% active material by mass (excluding the current collector). This strategy is expected to be both scalable as well as effective for alternative tethers and metal oxide nanoparticles. C1 [Stevens, Tyler E.; Pearce, Charles J.; Whitten, Caleah N.; Grant, Richard P.; Monson, Todd C.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Monson, TC (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. EM tmonson@sandia.gov FU Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, United States Department of Energy; Sandia National Laboratories is a multi- program laboratory; U.S Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX T.C.M. would like to thank Jean Leger and Aaron Beavers for their assistance with nanoparticle and tethered array synthesis. This work was supported by the Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, United States Department of Energy. 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 61 TC 0 Z9 0 U1 8 U2 8 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 MAR 13 PY 2017 VL 7 AR 44191 DI 10.1038/srep44191 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO0YG UT WOS:000396423900001 PM 28287183 ER PT J AU Welna, M Baranowski, M Linhart, WM Kudrawiec, R Yu, KM Mayer, M Walukiewicz, W AF Welna, M. Baranowski, M. Linhart, W. M. Kudrawiec, R. Yu, K. M. Mayer, M. Walukiewicz, W. TI Multicolor emission from intermediate band semiconductor ZnO1-xSex SO SCIENTIFIC REPORTS LA English DT Article ID QUANTUM-WELLS; SOLAR-CELLS AB Photoluminescence and photomodulated reflectivity measurements of ZnOSe alloys are used to demonstrate a splitting of the valence band due to the band anticrossing interaction between localized Se states and the extended valence band states of the host ZnO matrix. A strong multiband emission associated with optical transitions from the conduction band to lower E- and upper E+ valence subbands has been observed at room temperature. The composition dependence of the optical transition energies is well explained by the electronic band structure calculated using the kp method combined with the band anticrossing model. The observation of the multiband emission is possible because of relatively long recombination lifetimes. Longer than 1 ns lifetimes for holes photoexcited to the lower valence subband offer a potential of using the alloy as an intermediate band semiconductor for solar power conversion applications. C1 [Welna, M.; Baranowski, M.; Linhart, W. M.; Kudrawiec, R.] Wroclaw Univ Sci & Technol, Fac Fundamental Problems Technol, Dept Expt Phys, Wybrzeze Wyspianskiego 27, PL-50370 Wroclaw, Poland. [Baranowski, M.] UPS, UGA, CNRS, INSA,Lab Natl Champs Magnet Intenses,UPR 3228, Grenoble, France. [Baranowski, M.] UPS, UGA, CNRS, INSA,Lab Natl Champs Magnet Intenses,UPR 3228, Toulouse, France. [Yu, K. M.; Mayer, M.; Walukiewicz, W.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Yu, K. M.] City Univ Hong Kong, Dept Phys & Mat Sci, Kowloon, Hong Kong, Peoples R China. RP Welna, M (reprint author), Wroclaw Univ Sci & Technol, Fac Fundamental Problems Technol, Dept Expt Phys, Wybrzeze Wyspianskiego 27, PL-50370 Wroclaw, Poland. EM monika.welna@pwr.edu.pl FU National Science Centre HARMONIA [2013/10/M/ST3/00638]; National Science Centre [2014/15/N/ST3/03811]; General Research Fund of the Research Grants Council of Hong Kong SAR, China [CityU 11303715]; National Science Center [Sonata 2014/13/D/ST3/01947]; Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division of the US Department of Energy [DE-AC02-05CH11231] FX The authors are grateful to Dr. A. Podhorodecki for assistance in TRPL measurements. The optical spectroscopy experiments were supported by the grant of the National Science Centre HARMONIA 2013/10/M/ST3/00638. In addition, MW acknowledges the financial support from the National Science Centre through grant Preludium 2014/15/N/ST3/03811. KMY acknowledges the support of the General Research Fund of the Research Grants Council of Hong Kong SAR, China, under project number CityU 11303715. WML acknowledges the financial support from the National Science Center grant Sonata 2014/13/D/ST3/01947). The samples were synthesized and structurally characterized at EMAT Program at LBNL that is supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 37 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 MAR 13 PY 2017 VL 7 AR 44214 DI 10.1038/srep44214 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EO0YJ UT WOS:000396424200001 PM 28287140 ER PT J AU Katz, LS Griswold, T Williams-Newkirk, AJ Wagner, D Petkau, A Sieffert, C Van Domselaar, G Deng, XY Carleton, HA AF Katz, Lee S. Griswold, Taylor Williams-Newkirk, Amanda J. Wagner, Darlene Petkau, Aaron Sieffert, Cameron Van Domselaar, Gary Deng, Xiangyu Carleton, Heather A. TI A Comparative Analysis of the Lyve-SET Phylogenomics Pipeline for Genomic Epidemiology of Foodborne Pathogens SO FRONTIERS IN MICROBIOLOGY LA English DT Article ID SINGLE-NUCLEOTIDE POLYMORPHISMS; PHYLOGENETIC ANALYSIS; OUTBREAK; SALMONELLA; ALGORITHMS; REGRESSION; PROGRAM; CLONES; FORMAT; PERL C1 [Katz, Lee S.; Griswold, Taylor; Williams-Newkirk, Amanda J.; Wagner, Darlene; Carleton, Heather A.] Enter Dis Lab Branch, Ctr Dis Control & Prevent, Atlanta, GA USA. [Katz, Lee S.; Deng, Xiangyu] Univ Georgia, Coll Agr & Environm Sci, Ctr Food Safety, Griffin, GA USA. [Griswold, Taylor] Oak Ridge Associated Univ, Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. [Williams-Newkirk, Amanda J.; Wagner, Darlene] IHRC Inc, Atlanta, GA USA. [Petkau, Aaron; Sieffert, Cameron; Van Domselaar, Gary] Publ Hlth Agcy Canada, Natl Microbiol Lab, Winnipeg, MB, Canada. RP Katz, LS (reprint author), Enter Dis Lab Branch, Ctr Dis Control & Prevent, Atlanta, GA USA.; Katz, LS (reprint author), Univ Georgia, Coll Agr & Environm Sci, Ctr Food Safety, Griffin, GA USA. EM gzu2@cdc.gov FU Advanced Molecular Detection (AMD) Initiative; Public Health Agency of Canada (PHAC); Canadian Federal Government Genomics Research and Development Initiative (GRDI); Genome BC FX This work was made possible through support from the Advanced Molecular Detection (AMD) Initiative at the Centers for Disease Control and Prevention. SNVPhyl development was funded by the Public Health Agency of Canada (PHAC), the Canadian Federal Government Genomics Research and Development Initiative (GRDI) Interdepartmental Shared Priority Project on Food and Water Safety, and Genome BC. The funding agencies had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 52 TC 0 Z9 0 U1 0 U2 0 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 MAR 13 PY 2017 VL 8 AR 375 DI 10.3389/fmicb.2017.00375 PG 13 WC Microbiology SC Microbiology GA EN4OF UT WOS:000395986100001 PM 28348549 ER PT J AU Yu, LH AF Yu, Li Hua TI Analysis of nonlinear dynamics by square matrix method SO PHYSICAL REVIEW ACCELERATORS AND BEAMS LA English DT Article AB The nonlinear dynamics of a system ith periodic structure can be analyzed using a square matrix. We show that because of the special property of the square matrix constructed for nonlinear dynamics, we can reduce the dimension of the matrix from the original large number for high order calculations to a low dimension in the first step of the analysis. Then a stable Jordan decomposition is obtained with much lower dimension. The Jordan decomposition leads to a transformation to a new variable, which is an accurate action-angle variable, in good agreement with trajectories and tune obtained from tracking. More importantly, the deviation from constancy of the new action-angle variable provides a measure of the stability of the phase space trajectories and tune fluctuation. Thus the square matrix theory shows a good potential in theoretical understanding of a complicated dynamical system to guide the optimization of dynamical apertures. The method is illustrated by many examples of comparison between theory and numerical simulation. In particular, we show that the square matrix method can be used for fast optimization to reduce the nonlinearity of a system. C1 [Yu, Li Hua] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Yu, LH (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM lhyu@bnl.gov FU DOE Office of Science by Brookhaven National Laboratory [DE-SC0012704] FX We would like to thank Dr. Yongjun Li for his many comments, suggestions, and discussions on this paper, in particular, for his contribution to the optimization result used in Sec. IV. We also would like to thank Dr. LingyunYang for his support on the use of his program of TPSA to construct the square matrixes. We also would like to thank Dr. Yue Hao for discussion and comments on the manuscript, and for providing TPSA programs to construct the square matrixes. We also thank Dr. G. Stupakov for a discussion on applying the method to nonlinear differential equation. We also thank Dr. Boaz Nash for the collaboration on the start and early development in the direction of square matrix analysis of nonlinear dynamics. This research used resources 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 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 2469-9888 J9 PHYS REV ACCEL BEAMS JI Phys. Rev. Accel. Beams PD MAR 13 PY 2017 VL 20 IS 3 AR 034001 DI 10.1103/PhysRevAccelBeams.20.034001 PG 26 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EN5QE UT WOS:000396059800002 ER PT J AU Sun, F Zhao, GQ Escanhoela, CA Chen, BJ Kou, RH Wang, YG Xiao, YM Chow, P Mao, HK Haskel, D Yang, WG Jin, CQ AF Sun, F. Zhao, G. Q. Escanhoela, C. A., Jr. Chen, B. J. Kou, R. H. Wang, Y. G. Xiao, Y. M. Chow, P. Mao, H. K. Haskel, D. Yang, W. G. Jin, C. Q. TI Hole doping and pressure effects on the II-II-V-based diluted magnetic semiconductor (Ba1-xKx)(Zn(1-y)Mny)(2)As-2 SO PHYSICAL REVIEW B LA English DT Article ID RAY-EMISSION SPECTROSCOPY; CIRCULAR-DICHROISM; HIGH-RESOLUTION; CURIE-TEMPERATURE; TRANSITION; SPECTRA; OXIDES; SPIN; FERROMAGNETISM; PROBE AB We investigate doping-and pressure-induced changes in the electronic state of Mn 3d and As 4p orbitals in II-II-V-based diluted magnetic semiconductor (Ba1-x K (x))(Zn1-y Mn-y) As-2(2) to shed light into the mechanism of indirect exchange interactions leading to high ferromagnetic ordering temperature (Tc = 230K in optimally doped samples). A suite of x-ray spectroscopy experiments (emission, absorption, and dichroism) show that the emergence and further enhancement of ferromagnetic interactions with increased hole doping into the As 4p band is accompanied by a decrease in local 3d spin density at Mn sites. This is a result of increasing Mn 3d-As 4p hybridization with hole doping, which enhances indirect exchange interactions between Mn dopants and gives rise to induced magnetic polarization in As 4p states. On the contrary, application of pressure suppresses exchange interactions. While Mn K beta emission spectra show a weak response of 3d states to pressure, clear As 4p band broadening (hole delocalization) is observed under pressure, ultimately leading to loss of ferromagnetism concomitant with a semiconductor to metal transition. The pressure response of As 4p and Mn 3d states is intimately connected with the evolution of the As-As interlayer distance and the geometry of theMnAs(4) tetrahedral units, which we probed with x-ray diffraction. Our results indicate that hole doping increases the degree of covalency between the anion (As) p states and cation (Mn) d states in the MnAs4 tetrahedron, a crucial ingredient to promote indirect exchange interactions between Mn dopants and high T c ferromagnetism. The instability of ferromagnetism and semiconducting states against pressure is mainly dictated by delocalization of anion p states. C1 [Sun, F.; Zhao, G. Q.; Chen, B. J.; Jin, C. Q.] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Sun, F.; Zhao, G. Q.; Chen, B. J.; Jin, C. Q.] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Sun, F.; Escanhoela, C. A., Jr.; Kou, R. H.; Haskel, D.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Escanhoela, C. A., Jr.] Brazilian Synchrotron Light Lab LNLS, BR-13083970 Campinas, SP, Brazil. [Wang, Y. G.; Mao, H. K.; Yang, W. G.] Carnegie Inst Sci, Geophys Lab, High Pressure Synerget Consortium HPSynC, Argonne, IL 60439 USA. [Xiao, Y. M.; Chow, P.] Carnegie Inst Sci, HPCAT, Argonne, IL 60439 USA. [Mao, H. K.; Yang, W. G.] Ctr High Pressure Sci & Technol Adv Res HPSTAR, Shanghai 201203, Peoples R China. [Jin, C. Q.] Collaborat Innovat Ctr Quantum Matter, Beijing, Peoples R China. [Jin, C. Q.] Univ Chinese Acad Sci, Sch Phys, Beijing 100190, Peoples R China. RP Jin, CQ (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.; Jin, CQ (reprint author), Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.; Haskel, D (reprint author), Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.; Yang, WG (reprint author), Carnegie Inst Sci, Geophys Lab, High Pressure Synerget Consortium HPSynC, Argonne, IL 60439 USA.; Yang, WG (reprint author), Ctr High Pressure Sci & Technol Adv Res HPSTAR, Shanghai 201203, Peoples R China.; Jin, CQ (reprint author), Collaborat Innovat Ctr Quantum Matter, Beijing, Peoples R China.; Jin, CQ (reprint author), Univ Chinese Acad Sci, Sch Phys, Beijing 100190, Peoples R China. EM haskel@aps.anl.gov; yangwg@hpstar.ac.cn; jin@iphy.ac.cn FU U.S. Department of Energy (DOE) [DE-AC02-06CH11357]; National Natural Science Foundation of China (NSFC); Ministry of Science & Technology (MOST) of China; CAS External Cooperation Program of Bureau of International Cooperation (BIC) [112111KYS820150017]; NSFC [51527801, U1530402]; DOE-BES X-ray Scattering Core Program [DE-FG02-99ER45775]; Sao Paulo Research Foundation (FAPESP) (SP-Brazil) [2014/26450-5]; U.S. DOE National Nuclear Security Administration (NNSA) [DE-NA0001974]; DOE Basic Energy Sciences (BES) [DE-FG02-99ER45775]; National Science Foundation (NSF) FX We thank Dr. Y. Ding for the helpful discussion. Work at APS was supported by the U.S. Department of Energy (DOE), Office of Science, under Contract No. DE-AC02-06CH11357. Work at Institute of Physics Chinese Academy of Sciences (IOPCAS) is supported by National Natural Science Foundation of China (NSFC) and Ministry of Science & Technology (MOST) of China through Research Projects, as well as by CAS External Cooperation Program of Bureau of International Cooperation (BIC) ( Grant No. 112111KYS820150017). Work at HPSTAR is supported by NSFC under Grants No. 51527801 and No. U1530402. H.K.M and W.Y.acknowledge the financial support from DOE-BES X-ray Scattering Core Program under Grant No. DE-FG02-99ER45775. C.A.E., Jr. is supported by Sao Paulo Research Foundation (FAPESP) (SP-Brazil) under Contract No. 2014/26450-5. HPCAT operations are supported by the U.S. DOE National Nuclear Security Administration (NNSA) under Award No. DE-NA0001974 and DOE Basic Energy Sciences (BES) under Award No. DE-FG02-99ER45775, with partial instrumentation funding by National Science Foundation (NSF). NR 39 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 MAR 13 PY 2017 VL 95 IS 9 AR 094412 DI 10.1103/PhysRevB.95.094412 PG 8 WC Physics, Condensed Matter SC Physics GA EN4SM UT WOS:000395997200005 ER PT J AU Adamczyk, L Adkins, JK Agakishiev, G Aggarwal, MM Ahammed, Z Ajitanand, NN Alekseev, I Anderson, DM Aoyama, R Aparin, A Arkhipkin, D Aschenauer, EC Ashraf, MU Attri, A Averichev, GS Bai, X Bairathi, V Behera, A Bellwied, R Bhasin, A Bhati, AK Bhattarai, P Bielcik, J Bielcikova, J Bland, LC Bordyuzhin, IG Bouchet, J Brandenburg, JD Brandin, AV Brown, D Bunzarov, I Butterworth, J Caines, H Sanchez, MCD Campbell, JM Cebra, D Chakaberia, I Chaloupka, P Chang, Z Chankova-Bunzarova, N Chatterjee, A Chattopadhyay, S Chen, X Chen, JH Chen, X Cheng, J Cherney, M Christie, W Contin, G Crawford, HJ Das, S De Silva, LC Debbe, RR Dedovich, TG Deng, J Derevschikov, AA Didenko, L Dilks, C Dong, X Drachenberg, JL Draper, JE Dunkelberger, LE Dunlop, JC Efimov, LG Elsey, N Engelage, J Eppley, G Esha, R Esumi, S Evdokimov, O Ewigleben, J Eyser, O Fatemi, R Fazio, S Federic, P Federicova, P Fedorisin, J Feng, Z Filip, P Finch, E Fisyak, Y Flores, CE Fulek, L Gagliardi, CA Garand, D Geurts, F Gibson, A Girard, M Grosnick, D Gunarathne, DS Guo, Y Gupta, S Gupta, A Guryn, W Hamad, AI Hamed, A Harlenderova, A Harris, JW He, L Heppelmann, S Heppelmann, S Hirsch, A Hoffmann, GW Horvat, S Huang, HZ Huang, X Huang, B Huang, T Humanic, TJ Huo, P Igo, G Jacobs, WW Jentsch, A Jia, J Jiang, K Jowzaee, S Judd, EG Kabana, S Kalinkin, D Kang, K Kauder, K Ke, HW Keane, D Kechechyan, A Khan, Z Kikola, DP Kisel, I Kisiel, A Kochenda, L Kocmanek, M Kollegger, T Kosarzewski, LK Kraishan, AF Kravtsov, P Krueger, K Kulathunga, N Kumar, L Kvapil, J Kwasizur, JH Lacey, R Landgraf, JM Landry, KD Lauret, J Lebedev, A Lednicky, R Lee, JH Li, X Li, C Li, Y Li, W Lidrych, J Lin, T Lisa, MA Liu, P Liu, Y Liu, F Liu, H Ljubicic, T Llope, WJ Lomnitz, M Longacre, RS Luo, X Luo, S Ma, YG Ma, L Ma, R Ma, GL Magdy, N Majka, R Mallick, D Margetis, S Markert, C Matis, HS Meehan, K Mei, JC Miller, ZW Minaev, NG Mioduszewski, S Mishra, D Mizuno, S Mohanty, B Mondal, MM Morozov, DA Mustafa, MK Nasim, M Nayak, TK Nelson, JM Nie, M Nigmatkulov, G Niida, T Nogach, LV Nonaka, T Nurushev, SB Odyniec, G Ogawa, A Oh, K Okorokov, VA Olvitt, D Page, BS Pak, R Pandit, Y Panebratsev, Y Pawlik, B Pei, H Perkins, C Pile, P Pluta, J Poniatowska, K Porter, J Posik, M Poskanzer, AM Pruthi, NK Przybycien, M Putschke, J Qiu, H Quintero, A Ramachandran, S Ray, RL Reed, R Rehbein, MJ Ritter, HG Roberts, JB Rogachevskiy, OV Romero, JL Roth, JD Ruan, L Rusnak, J Rusnakova, O Sahoo, NR Sahu, PK Salur, S Sandweiss, J Saur, M Schambach, J Schmah, AM Schmidke, WB Schmitz, N Schweid, BR Seger, J Sergeeva, M Seyboth, P Shah, N Shahaliev, E Shanmuganathan, PV Shao, M Sharma, MK Sharma, A Shen, WQ Shi, Z Shi, SS Shou, QY Sichtermann, EP Sikora, R Simko, M Singha, S Skoby, MJ Smirnov, N Smirnov, D Solyst, W Song, L Sorensen, P Spinka, HM Srivastava, B Stanislaus, TDS Stock, R Strikhanov, M Stringfellow, B Sugiura, T Sumbera, M Summa, B Sun, Y Sun, XM Sun, X Surrow, B Svirida, DN Tang, AH Tang, Z Taranenko, A Tarnowsky, T Tawfik, A Thaader, J Thomas, JH Timmins, AR Tlusty, D Todoroki, T Tokarev, M Trentalange, S Tribble, RE Tribedy, P Tripathy, SK Trzeciak, BA Tsai, OD Ullrich, T Underwood, DG Upsal, I Van Buren, G van Nieuwenhuizen, G Vasiliev, AN Videbk, F Vokal, S Voloshin, SA Vossen, A Wang, G Wang, Y Wang, F Wang, Y Webb, JC Webb, G Wen, L Westfall, GD Wieman, H Wissink, SW Witt, R Wu, Y Xiao, ZG Xie, W Xie, G Xu, J Xu, N Xu, QH Xu, W Xu, YF Xu, Z Yang, Y Yang, Q Yang, C Yang, S Ye, Z Yi, L Yip, K Yoo, IK Yu, N Zbroszczyk, H Zha, W Zhang, Z Zhang, XP Zhang, JB Zhang, S Zhang, J Zhang, Y Zhang, J Zhang, S Zhao, J Zhong, C Zhou, L Zhou, C Zhu, X Zhu, Z Zyzak, M AF Adamczyk, L. Adkins, J. K. Agakishiev, G. Aggarwal, M. M. Ahammed, Z. Ajitanand, N. N. Alekseev, I. Anderson, D. M. Aoyama, R. Aparin, A. Arkhipkin, D. Aschenauer, E. C. Ashraf, M. U. Attri, A. Averichev, G. S. Bai, X. Bairathi, V. Behera, A. Bellwied, R. Bhasin, A. Bhati, A. K. Bhattarai, P. Bielcik, J. Bielcikova, J. Bland, L. C. Bordyuzhin, I. G. Bouchet, J. Brandenburg, J. D. Brandin, A. V. Brown, D. Bunzarov, I. Butterworth, J. Caines, H. Sanchez, M. Calderon de la Barca Campbell, J. M. Cebra, D. Chakaberia, I. Chaloupka, P. Chang, Z. Chankova-Bunzarova, N. Chatterjee, A. Chattopadhyay, S. Chen, X. Chen, J. H. Chen, X. Cheng, J. Cherney, M. Christie, W. Contin, G. Crawford, H. J. Das, S. De Silva, L. C. Debbe, R. R. Dedovich, T. G. Deng, J. Derevschikov, A. A. Didenko, L. Dilks, C. Dong, X. Drachenberg, J. L. Draper, J. E. Dunkelberger, L. E. Dunlop, J. C. Efimov, L. G. Elsey, N. Engelage, J. Eppley, G. Esha, R. Esumi, S. Evdokimov, O. Ewigleben, J. Eyser, O. Fatemi, R. Fazio, S. Federic, P. Federicova, P. Fedorisin, J. Feng, Z. Filip, P. Finch, E. Fisyak, Y. Flores, C. E. Fulek, L. Gagliardi, C. A. Garand, D. Geurts, F. Gibson, A. Girard, M. Grosnick, D. Gunarathne, D. S. Guo, Y. Gupta, S. Gupta, A. Guryn, W. Hamad, A. I. Hamed, A. Harlenderova, A. Harris, J. W. He, L. Heppelmann, S. Heppelmann, S. Hirsch, A. Hoffmann, G. W. Horvat, S. Huang, H. Z. Huang, X. Huang, B. Huang, T. Humanic, T. J. Huo, P. Igo, G. Jacobs, W. W. Jentsch, A. Jia, J. Jiang, K. Jowzaee, S. Judd, E. G. Kabana, S. Kalinkin, D. Kang, K. Kauder, K. Ke, H. W. Keane, D. Kechechyan, A. Khan, Z. Kikola, D. P. Kisel, I. Kisiel, A. Kochenda, L. Kocmanek, M. Kollegger, T. Kosarzewski, L. K. Kraishan, A. F. Kravtsov, P. Krueger, K. Kulathunga, N. Kumar, L. Kvapil, J. Kwasizur, J. H. Lacey, R. Landgraf, J. M. Landry, K. D. Lauret, J. Lebedev, A. Lednicky, R. Lee, J. H. Li, X. Li, C. Li, Y. Li, W. Lidrych, J. Lin, T. Lisa, M. A. Liu, P. Liu, Y. Liu, F. Liu, H. Ljubicic, T. Llope, W. J. Lomnitz, M. Longacre, R. S. Luo, X. Luo, S. Ma, Y. G. Ma, L. Ma, R. Ma, G. L. Magdy, N. Majka, R. Mallick, D. Margetis, S. Markert, C. Matis, H. S. Meehan, K. Mei, J. C. Miller, Z. W. Minaev, N. G. Mioduszewski, S. Mishra, D. Mizuno, S. Mohanty, B. Mondal, M. M. Morozov, D. A. Mustafa, M. K. Nasim, Md. Nayak, T. K. Nelson, J. M. Nie, M. Nigmatkulov, G. Niida, T. Nogach, L. V. Nonaka, T. Nurushev, S. B. Odyniec, G. Ogawa, A. Oh, K. Okorokov, V. A. Olvitt, D., Jr. Page, B. S. Pak, R. Pandit, Y. Panebratsev, Y. Pawlik, B. Pei, H. Perkins, C. Pile, P. Pluta, J. Poniatowska, K. Porter, J. Posik, M. Poskanzer, A. M. Pruthi, N. K. Przybycien, M. Putschke, J. Qiu, H. Quintero, A. Ramachandran, S. Ray, R. L. Reed, R. Rehbein, M. J. Ritter, H. G. Roberts, J. B. Rogachevskiy, O. V. Romero, J. L. Roth, J. D. Ruan, L. Rusnak, J. Rusnakova, O. Sahoo, N. R. Sahu, P. K. Salur, S. Sandweiss, J. Saur, M. Schambach, J. Schmah, A. M. Schmidke, W. B. Schmitz, N. Schweid, B. R. Seger, J. Sergeeva, M. Seyboth, P. Shah, N. Shahaliev, E. Shanmuganathan, P. V. Shao, M. Sharma, M. K. Sharma, A. Shen, W. Q. Shi, Z. Shi, S. S. Shou, Q. Y. Sichtermann, E. P. Sikora, R. Simko, M. Singha, S. Skoby, M. J. Smirnov, N. Smirnov, D. Solyst, W. Song, L. Sorensen, P. Spinka, H. M. Srivastava, B. Stanislaus, T. D. S. Stock, R. Strikhanov, M. Stringfellow, B. Sugiura, T. Sumbera, M. Summa, B. Sun, Y. Sun, X. M. Sun, X. Surrow, B. Svirida, D. N. Tang, A. H. Tang, Z. Taranenko, A. Tarnowsky, T. Tawfik, A. Thaader, J. Thomas, J. H. Timmins, A. R. Tlusty, D. Todoroki, T. Tokarev, M. Trentalange, S. Tribble, R. E. Tribedy, P. Tripathy, S. K. Trzeciak, B. A. Tsai, O. D. Ullrich, T. Underwood, D. G. Upsal, I. Van Buren, G. van Nieuwenhuizen, G. Vasiliev, A. N. Videbk, F. Vokal, S. Voloshin, S. A. Vossen, A. Wang, G. Wang, Y. Wang, F. Wang, Y. Webb, J. C. Webb, G. Wen, L. Westfall, G. D. Wieman, H. Wissink, S. W. Witt, R. Wu, Y. Xiao, Z. G. Xie, W. Xie, G. Xu, J. Xu, N. Xu, Q. H. Xu, W. Xu, Y. F. Xu, Z. Yang, Y. Yang, Q. Yang, C. Yang, S. Ye, Z. Yi, L. Yip, K. Yoo, I. -K. Yu, N. Zbroszczyk, H. Zha, W. Zhang, Z. Zhang, X. P. Zhang, J. B. Zhang, S. Zhang, J. Zhang, Y. Zhang, J. Zhang, S. Zhao, J. Zhong, C. Zhou, L. Zhou, C. Zhu, X. Zhu, Z. Zyzak, M. CA STAR Collaboration TI Elliptic flow of electrons from heavy-flavor hadron decays in Au plus Au collisions at root s(NN)=200, 62.4, and 39 GeV SO PHYSICAL REVIEW C LA English DT Article ID RELATIVISTIC NUCLEAR COLLISIONS; QUARK-GLUON PLASMA; ION COLLISIONS; PB COLLISIONS; QCD MATTER; STAR; COLLABORATION; FLUCTUATIONS; PERSPECTIVE; TOMOGRAPHY C1 [Adamczyk, L.; Fulek, L.; Przybycien, M.; Sikora, R.] AGH Univ Sci & Technol, FPACS, PL-30059 Krakow, Poland. [Krueger, K.; Spinka, H. M.; Underwood, D. G.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Arkhipkin, D.; Aschenauer, E. C.; Bland, L. C.; Chakaberia, I.; Christie, W.; Debbe, R. R.; Didenko, L.; Dunlop, J. C.; Eyser, O.; Fazio, S.; Fisyak, Y.; Guryn, W.; Jia, J.; Ke, H. W.; Landgraf, J. M.; Lauret, J.; Lebedev, A.; Lee, J. H.; Ljubicic, T.; Longacre, R. S.; Ma, R.; Ogawa, A.; Page, B. S.; Pak, R.; Pile, P.; Ruan, L.; Schmidke, W. B.; Smirnov, D.; Sorensen, P.; Tang, A. H.; Todoroki, T.; Tribedy, P.; Ullrich, T.; Van Buren, G.; van Nieuwenhuizen, G.; Videbk, F.; Webb, J. C.; Webb, G.; Xu, Z.; Yang, S.; Yip, K.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Crawford, H. J.; Engelage, J.; Judd, E. G.; Nelson, J. M.; Perkins, C.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Sanchez, M. Calderon de la Barca; Cebra, D.; Draper, J. E.; Flores, C. E.; Heppelmann, S.; Meehan, K.; Romero, J. L.] Univ Calif Davis, Davis, CA 95616 USA. [Dunkelberger, L. E.; Esha, R.; Huang, H. Z.; Igo, G.; Landry, K. D.; Nasim, Md.; Sergeeva, M.; Trentalange, S.; Tsai, O. D.; Wang, G.; Wen, L.; Xu, W.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. [Bai, X.; Das, S.; Feng, Z.; Liu, F.; Luo, X.; Pei, H.; Shi, S. S.; Sun, X. M.; Sun, X.; Wang, Y.; Xu, J.; Yu, N.; Zhang, J. B.] Cent China Normal Univ, Wuhan 430079, Hubei, Peoples R China. [Evdokimov, O.; Huang, B.; Khan, Z.; Luo, S.; Miller, Z. W.; Pandit, Y.; Ye, Z.] Univ Illinois, Chicago, IL 60607 USA. [Cherney, M.; De Silva, L. C.; Rehbein, M. J.; Roth, J. D.; Seger, J.] Creighton Univ, Omaha, NE 68178 USA. [Bielcik, J.; Chaloupka, P.; Federicova, P.; Harlenderova, A.; Kvapil, J.; Lidrych, J.; Rusnakova, O.; Trzeciak, B. A.] Czech Tech Univ, FNSPE, Prague 11519, Czech Republic. [Bielcikova, J.; Federic, P.; Kocmanek, M.; Rusnak, J.; Saur, M.; Simko, M.; Sumbera, M.] Nucl Phys Inst AS CR, Prague 25068, Czech Republic. [Kisel, I.; Kollegger, T.; Stock, R.; Zyzak, M.] FIAS, D-60438 Frankfurt, Germany. [Sahu, P. K.; Tripathy, S. K.] Inst Phys, Bhubaneswar 751005, Orissa, India. [Jacobs, W. W.; Kalinkin, D.; Kwasizur, J. H.; Lin, T.; Liu, H.; Skoby, M. J.; Solyst, W.; Vossen, A.; Wissink, S. W.] Indiana Univ, Bloomington, IN 47408 USA. [Alekseev, I.; Bordyuzhin, I. G.; Svirida, D. N.] Alikhanov Inst Theoret & Expt Phys, Moscow 117218, Russia. [Bhasin, A.; Gupta, S.; Gupta, A.; Sharma, M. K.; Sharma, A.] Univ Jammu, Jammu 180001, India. [Agakishiev, G.; Aparin, A.; Averichev, G. S.; Bunzarov, I.; Chankova-Bunzarova, N.; Dedovich, T. G.; Efimov, L. G.; Fedorisin, J.; Filip, P.; Kechechyan, A.; Lednicky, R.; Panebratsev, Y.; Rogachevskiy, O. V.; Shahaliev, E.; Tokarev, M.; Vokal, S.] Joint Inst Nucl Res, Dubna 141980, Russia. [Bouchet, J.; Guo, Y.; Hamad, A. I.; Kabana, S.; Keane, D.; Lomnitz, M.; Margetis, S.; Singha, S.; Wu, Y.] Kent State Univ, Kent, OH 44242 USA. [Adkins, J. K.; Fatemi, R.; Ramachandran, S.] Univ Kentucky, Lexington, KY 40506 USA. [Drachenberg, J. L.] Lamar Univ, Phys Dept, Beaumont, TX 77710 USA. [Chen, X.; Zhang, J.] Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China. [Contin, G.; Dong, X.; Matis, H. S.; Mizuno, S.; Mustafa, M. K.; Odyniec, G.; Porter, J.; Poskanzer, A. M.; Ritter, H. G.; Salur, S.; Schmah, A. M.; Shi, Z.; Sichtermann, E. P.; Thaader, J.; Thomas, J. H.; Wieman, H.; Xu, N.; Zhang, J.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Brown, D.; Ewigleben, J.; Reed, R.; Shanmuganathan, P. V.] Lehigh Univ, Bethlehem, PA 18015 USA. [Schmitz, N.; Seyboth, P.] Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. [Tarnowsky, T.; Westfall, G. D.] Michigan State Univ, E Lansing, MI 48824 USA. [Alekseev, I.; Brandin, A. V.; Kochenda, L.; Kravtsov, P.; Nigmatkulov, G.; Okorokov, V. A.; Strikhanov, M.; Taranenko, A.] Natl Res Nucl Univ MEPhI, Moscow 115409, Russia. [Bairathi, V.; Mallick, D.; Mishra, D.; Mohanty, B.] Natl Inst Sci Educ & Res, Bhubaneswar 751005, Orissa, India. [Huang, T.; Yang, Y.] Natl Cheng Kung Univ, Tainan 70101, Taiwan. [Campbell, J. M.; Humanic, T. J.; Lisa, M. A.; Upsal, I.] Ohio State Univ, Columbus, OH 43210 USA. [Pawlik, B.] Inst Nucl Phys PAN, PL-31342 Krakow, Poland. [Aggarwal, M. M.; Attri, A.; Bhati, A. K.; Kumar, L.; Pruthi, N. K.] Panjab Univ, Chandigarh 160014, India. [Dilks, C.; Heppelmann, S.; Summa, B.] Penn State Univ, University Pk, PA 16802 USA. [Derevschikov, A. A.; Minaev, N. G.; Morozov, D. A.; Nogach, L. V.; Nurushev, S. B.; Vasiliev, A. N.] Inst High Energy Phys, Protvino 142281, Russia. [Garand, D.; He, L.; Hirsch, A.; Qiu, H.; Srivastava, B.; Stringfellow, B.; Wang, F.; Xie, W.; Zhao, J.] Purdue Univ, W Lafayette, IN 47907 USA. [Oh, K.; Yoo, I. -K.] Pusan Natl Univ, Pusan 46241, South Korea. [Brandenburg, J. D.; Butterworth, J.; Eppley, G.; Geurts, F.; Roberts, J. B.; Tlusty, D.] Rice Univ, Houston, TX 77251 USA. [Chen, X.; Jiang, K.; Li, X.; Li, C.; Shao, M.; Sun, Y.; Tang, Z.; Xie, G.; Yang, Q.; Yang, C.; Zha, W.; Zhang, S.; Zhang, Y.; Zhou, L.] Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China. [Deng, J.; Mei, J. C.; Xu, Q. H.; Zhu, Z.] Shandong Univ, Jinan 250100, Shandong, Peoples R China. [Chen, J. H.; Li, W.; Ma, Y. G.; Ma, L.; Ma, G. L.; Nie, M.; Shah, N.; Shen, W. Q.; Shou, Q. Y.; Xu, Y. F.; Zhang, Z.; Zhang, S.; Zhong, C.; Zhou, C.] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. [Ajitanand, N. N.; Behera, A.; Huo, P.; Jia, J.; Lacey, R.; Liu, P.; Magdy, N.; Schweid, B. R.] SUNY Stony Brook, Stony Brook, NY 11794 USA. [Gunarathne, D. S.; Kraishan, A. F.; Olvitt, D., Jr.; Posik, M.; Quintero, A.; Surrow, B.] Temple Univ, Philadelphia, PA 19122 USA. [Anderson, D. M.; Chang, Z.; Gagliardi, C. A.; Hamed, A.; Liu, Y.; Mioduszewski, S.; Mondal, M. M.; Sahoo, N. R.; Tribble, R. E.] Texas A&M Univ, College Stn, TX 77843 USA. [Bhattarai, P.; Hoffmann, G. W.; Jentsch, A.; Markert, C.; Ray, R. L.; Schambach, J.] Univ Texas Austin, Austin, TX 78712 USA. [Bellwied, R.; Kulathunga, N.; Song, L.; Timmins, A. R.] Univ Houston, Houston, TX 77204 USA. [Ashraf, M. U.; Cheng, J.; Huang, X.; Kang, K.; Li, Y.; Wang, Y.; Xiao, Z. G.; Zhang, X. P.; Zhu, X.] Tsinghua Univ, Beijing 100084, Peoples R China. [Aoyama, R.; Esumi, S.; Nonaka, T.; Sugiura, T.] Univ Tsukuba, Tsukuba, Ibaraki, Japan. [Finch, E.] Southern Connecticut State Univ, New Haven, CT 06515 USA. [Witt, R.] US Naval Acad, Annapolis, MD 21402 USA. [Gibson, A.; Grosnick, D.; Stanislaus, T. D. S.] Valparaiso Univ, Valparaiso, IN 46383 USA. [Ahammed, Z.; Chatterjee, A.; Chattopadhyay, S.; Nayak, T. K.] Ctr Variable Energy Cyclotron, Kolkata 700064, India. [Girard, M.; Kikola, D. P.; Kisiel, A.; Kosarzewski, L. K.; Pluta, J.; Poniatowska, K.; Zbroszczyk, H.] Warsaw Univ Technol, PL-00661 Warsaw, Poland. [Elsey, N.; Jowzaee, S.; Kauder, K.; Llope, W. J.; Niida, T.; Putschke, J.; Voloshin, S. A.] Wayne State Univ, Detroit, MI 48201 USA. [Tawfik, A.] WLCAPP, Cairo 11571, Egypt. [Caines, H.; Harris, J. W.; Horvat, S.; Majka, R.; Sandweiss, J.; Smirnov, N.; Yi, L.] Yale Univ, New Haven, CT 06520 USA. RP Adamczyk, L (reprint author), AGH Univ Sci & Technol, FPACS, PL-30059 Krakow, Poland. FU Office of Nuclear Physics within the U. S. DOE Office of Science; U.S. National Science Foundation; Ministry of Education and Science of the Russian Federation; National Natural Science Foundation of China; Chinese Academy of Science; Ministry of Science and Technology of China and the Chinese Ministry of Education; National Research Foundation of Korea; GA and MSMT of the Czech Republic; Department of Atomic Energy and Department of Science and Technology of the Government of India; National Science Centre of Poland; National Research Foundation; Ministry of Science, Education and Sports of the Republic of Croatia; RosAtom of Russia and German Bundesministerium fur Bildung; Forschung and Technologie (BMBF); Helmholtz Association FX We thank the RHIC Operations Group and RCF at BNL, the NERSC Center at LBNL, and the Open Science Grid consortium for providing resources and support. This work was supported in part by the Office of Nuclear Physics within the U. S. DOE Office of Science, the U.S. National Science Foundation, the Ministry of Education and Science of the Russian Federation, National Natural Science Foundation of China, Chinese Academy of Science, the Ministry of Science and Technology of China and the Chinese Ministry of Education, the National Research Foundation of Korea, GA and MSMT of the Czech Republic, Department of Atomic Energy and Department of Science and Technology of the Government of India; the National Science Centre of Poland, National Research Foundation, the Ministry of Science, Education and Sports of the Republic of Croatia, RosAtom of Russia and German Bundesministerium fur Bildung, Wissenschaft, Forschung and Technologie (BMBF), and the Helmholtz Association. NR 78 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 MAR 13 PY 2017 VL 95 IS 3 AR 034907 PG 12 WC Physics, Nuclear SC Physics GA EN5CI UT WOS:000396022800006 ER PT J AU Amiri, A Harvey, C Buchmann, A Christley, S Shrout, JD Aranson, IS Alber, M AF Amiri, Aboutaleb Harvey, Cameron Buchmann, Amy Christley, Scott Shrout, Joshua D. Aranson, Igor S. Alber, Mark TI Reversals and collisions optimize protein exchange in bacterial swarms SO PHYSICAL REVIEW E LA English DT Article ID MYXOCOCCUS-XANTHUS; DEVELOPMENTAL BIOLOGY; GLIDING MOTILITY; MYXOBACTERIA; TURBULENCE; MOVEMENT; DYNAMICS; BIOFILMS; GENES; CELLS AB Swarming groups of bacteria coordinate their behavior by self-organizing as a population to move over surfaces in search of nutrients and optimal niches for colonization. Many open questions remain about the cues used by swarming bacteria to achieve this self-organization. While chemical cue signaling known as quorum sensing is well-described, swarming bacteria often act and coordinate on time scales that could not be achieved via these extracellular quorum sensing cues. Here, cell-cell contact-dependent protein exchange is explored as amechanism of intercellular signaling for the bacterium Myxococcus xanthus. A detailed biologically calibrated computational model is used to study how M. xanthus optimizes the connection rate between cells and maximizes the spread of an extracellular protein within the population. The maximum rate of protein spreading is observed for cells that reverse direction optimally for swarming. Cells that reverse too slowly or too fast fail to spread extracellular protein efficiently. In particular, a specific range of cell reversal frequencies was observed to maximize the cell-cell connection rate and minimize the time of protein spreading. Furthermore, our findings suggest that predesigned motion reversal can be employed to enhance the collective behavior of biological synthetic active systems. C1 [Amiri, Aboutaleb] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Harvey, Cameron; Alber, Mark] Univ Notre Dame, Dept Appl & Computat Math & Stat, Notre Dame, IN 46556 USA. [Buchmann, Amy] Tulane Univ, Dept Math, New Orleans, LA 70118 USA. [Christley, Scott] UT Southwestern Med Ctr, Dallas, TX 75390 USA. [Shrout, Joshua D.] Univ Notre Dame, Dept Civil & Environm Engn, Notre Dame, IN 46556 USA. [Aranson, Igor S.] Penn State Univ, Dept Biomed Engn, University Pk, PA 16802 USA. [Aranson, Igor S.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Alber, Mark] Univ Calif Riverside, Dept Math, Riverside, CA 92521 USA. RP Alber, M (reprint author), Univ Notre Dame, Dept Appl & Computat Math & Stat, Notre Dame, IN 46556 USA.; Alber, M (reprint author), Univ Calif Riverside, Dept Math, Riverside, CA 92521 USA. EM malber@ucr.edu FU NIH [R01GM100470, R01GM095959]; U.S. Department of Energy (DOE): Office of Science, Basic Energy Sciences (BES), Materials Science and Engineering Division FX The research of A. A., C.W.H., A. B., J.S., and M.A. was supported by NIH Grants No. R01GM100470 and No. R01GM095959. The research of I.A. was supported by the U.S. Department of Energy (DOE): Office of Science, Basic Energy Sciences (BES), Materials Science and Engineering Division (experiment). NR 51 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 2470-0045 EI 2470-0053 J9 PHYS REV E JI Phys. Rev. E PD MAR 13 PY 2017 VL 95 IS 3 AR 032408 DI 10.1103/PhysRevE.95.032408 PG 10 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA EN5JS UT WOS:000396042100012 ER PT J AU Desjarlais, MP Scullard, CR Benedict, LX Whitley, HD Redmer, R AF Desjarlais, Michael P. Scullard, Christian R. Benedict, Lorin X. Whitley, Heather D. Redmer, Ronald TI Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering SO PHYSICAL REVIEW E LA English DT Article ID HIGH-TEMPERATURE PLASMAS; EQUATION-OF-STATE; THERMAL-CONDUCTIVITIES; IRREVERSIBLE PROCESSES; HYDROGEN PLASMAS; COEFFICIENTS; GAS; SIMULATIONS; METALS AB We compute electrical and thermal conductivities of hydrogen plasmas in the nondegenerate regime using Kohn-Sham density functional theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal conductivity, the mean-field treatment of the electron-electron (e-e) interaction therein is insufficient to reproduce the weak-coupling limit obtained by plasma kinetic theories. An explicit e-e scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum Lenard-Balescu (QLB) equation. Further motivation of our correction is provided by an argument arising from the Zubarev quantum kinetic theory approach. Significant emphasis is placed on our efforts to produce properly converged results for plasma transport using Kohn-Sham DFT, so that an accurate assessment of the importance and efficacy of our e-e scattering corrections to the thermal conductivity can be made. C1 [Desjarlais, Michael P.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Scullard, Christian R.; Benedict, Lorin X.; Whitley, Heather D.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Redmer, Ronald] Univ Rostock, Inst Phys, D-18051 Rostock, Germany. RP Desjarlais, MP (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mpdesja@sandia.gov FU Deutsche Forschungsgemeinschaft (DFG) [SFB 652]; U.S. Department of Energy through a PECASE Award; U.S.Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S.Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Laboratory Directed Research and Development Program at LLNL, Cimarron Project [12-SI-005] FX The authors gratefully thank J.Castor, F.Graziani, G.R "opke, H. Reinholz, and M. French for helpful discussions. R.R. thanks the Deutsche Forschungsgemeinschaft (DFG) for support within the SFB 652. H.D.W. acknowledges support provided by the U.S. Department of Energy through a PECASE Award. 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. Portions of this work were performed under the auspices of the U.S.Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344 and were funded by the Laboratory Directed Research and Development Program at LLNL under tracking code No. 12-SI-005 as part of the Cimarron Project. NR 66 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 2470-0045 EI 2470-0053 J9 PHYS REV E JI Phys. Rev. E PD MAR 13 PY 2017 VL 95 IS 3 AR 033203 DI 10.1103/PhysRevE.95.033203 PG 10 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA EN5JS UT WOS:000396042100016 ER PT J AU Botana, AS Norman, MR AF Botana, Antia S. Norman, Michael R. TI Electronic structure of CuTeO4 and its relationship to cuprates SO PHYSICAL REVIEW B LA English DT Article ID CRYSTAL-STRUCTURE AB Based on first-principles calculations, the electronic structure of CuTeO4 is discussed in the context of superconducting cuprates. Despite some significant crystallographic differences, we find that CuTeO4 is similar to these cuprates, exhibiting a quasi-two-dimensional electronic structure that involves hybridized Cu- d and O-p states in the vicinity of the Fermi level, along with an antiferromagnetic insulating ground state. Hole- doping this material by substituting Te6+ with Sb5+ would be of significant interest. C1 [Botana, Antia S.; Norman, Michael R.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Botana, AS (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. FU Center for Emergent Superconductivity Energy Frontier Research Center - US Dept of Energy, Office of Science [DE-AC0298CH1088] FX This work was supported by the Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the US Dept. of Energy, Office of Science, under Award No. DE-AC0298CH1088. We acknowledge the computing resources provided on Blues and Fusion, the high-performance computing clusters operated by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 17 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 MAR 13 PY 2017 VL 95 IS 11 AR 115123 DI 10.1103/PhysRevB.95.115123 PG 4 WC Physics, Condensed Matter SC Physics GA EN4WY UT WOS:000396008800003 ER PT J AU Lee, WS Kung, YF Moritz, B Coslovich, G Kaindl, RA Chuang, YD Moore, RG Lu, DH Kirchmann, PS Robinson, JS Minitti, MP Dakovski, G Schlotter, WF Turner, JJ Gerber, S Sasagawa, T Hussain, Z Shen, ZX Devereaux, TP AF Lee, W. S. Kung, Y. F. Moritz, B. Coslovich, G. Kaindl, R. A. Chuang, Y. D. Moore, R. G. Lu, D. H. Kirchmann, P. S. Robinson, J. S. Minitti, M. P. Dakovski, G. Schlotter, W. F. Turner, J. J. Gerber, S. Sasagawa, T. Hussain, Z. Shen, Z. X. Devereaux, T. P. TI Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering SO PHYSICAL REVIEW B LA English DT Article AB We investigate the lattice coupling to the spin and charge orders in the striped nickelate, La1.75Sr0.25NiO4, using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E-u bond-stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory. C1 [Lee, W. S.; Kung, Y. F.; Moritz, B.; Moore, R. G.; Kirchmann, P. S.; Gerber, S.; Shen, Z. X.; Devereaux, T. P.] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA. [Kung, Y. F.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Moritz, B.] Univ North Dakota, Dept Phys & Astrophys, Grand Forks, ND 58202 USA. [Moritz, B.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Coslovich, G.; Kaindl, R. A.; Robinson, J. S.] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. [Coslovich, G.; Robinson, J. S.; Minitti, M. P.; Dakovski, G.; Schlotter, W. F.; Turner, J. J.] SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94720 USA. [Chuang, Y. D.; Hussain, Z.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Lu, D. H.] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Sasagawa, T.] Tokyo Inst Technol, Mat & Struct Lab, Yokohama, Kanagawa 2268503, Japan. RP Lee, WS (reprint author), SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA. EM leews@stanford.edu; zxshen@stanford.edu; tpd@stanford.edu FU Division of Materials Sciences and Engineering of the U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-76SF00515]; Lawrence Berkeley National Laboratory (LBNL) [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC0276SF00515]; Department of Defense (DOD) through the National Defense Science and Engineering Graduate Fellowship (NDSEG) Program; National Science Foundation (NSF) Graduate Research Fellowship [1147470]; Swiss National Science Foundation under Fellowship [P2EZP2-148737] FX This research was supported by the Division of Materials Sciences and Engineering of the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-76SF00515 at SLAC National Accelerator Laboratory covering the experimental design, experiment execution, data analysis, and theoretical calculations (W.S.L., B.M., R.G.M., D.H.L., Z.X.S., and T.P.D.), under Contract No. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory (LBNL) covering RSXS endstation operation (Y.D.C. and Z.H., Advanced Light Source), and covering the joint development of mid-IR excitation at LCLS (G.C., J.R., and R.A.K., UltrafastMaterials Science program). The 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-AC0276SF00515. Y.F.K. was supported by the Department of Defense (DOD) through the National Defense Science and Engineering Graduate Fellowship (NDSEG) Program and by the National Science Foundation (NSF) Graduate Research Fellowship under Grant No. 1147470. S.G. acknowledges partial support by the Swiss National Science Foundation under Fellowship No. P2EZP2-148737. NR 28 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 MAR 13 PY 2017 VL 95 IS 12 AR 121105 DI 10.1103/PhysRevB.95.121105 PG 5 WC Physics, Condensed Matter SC Physics GA EN4ZE UT WOS:000396014600002 ER PT J AU Lindsay, L Kuang, Y AF Lindsay, L. Kuang, Y. TI Effects of functional group mass variance on vibrational properties and thermal transport in graphene SO PHYSICAL REVIEW B LA English DT Article ID PHONON DISPERSIONS; TENSILE STRAINS; LAYER GRAPHENE; CONDUCTIVITY; CRYSTALS; RISE AB Intrinsic thermal resistivity critically depends on features of phonon dispersions dictated by harmonic interatomic forces and masses. Here we present the effects of functional group mass variance on vibrational properties and thermal conductivity (k) of functionalized graphene from first-principles calculations. We use graphane, a buckled graphene backbone with covalently bonded hydrogen atoms on both sides, as the base material and vary the mass of the hydrogen atoms to simulate the effect of mass variance from other functional groups. We find nonmonotonic behavior of. with increasing mass of the functional group and an unusual crossover from acoustic-dominated to optic-dominated thermal transport behavior. We connect this crossover to changes in the phonon dispersion with varying mass which suppress acoustic phonon velocities, but also give unusually high velocity optic modes. Further, we show that out-of-plane acoustic vibrations contribute significantly more to thermal transport than in-plane acoustic modes despite breaking of a reflection-symmetry-based scattering selection rule responsible for their large contributions in graphene. This work demonstrates the potential for manipulation and engineering of thermal transport properties in two-dimensional materials toward targeted applications. C1 [Lindsay, L.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Kuang, Y.] Jinan Univ, Sch Mech & Construct Engn, Guangzhou, Guangdong, Peoples R China. RP Lindsay, L (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. FU U.S. Department of Energy; Office of Science; Office of Basic Energy Sciences; Materials Sciences and Engineering Division; National Energy Research Scientific Computing Center (NERSC); Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; LLC [DE-AC05-00OR22725] FX L.L. acknowledges support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division and the National Energy Research Scientific Computing Center (NERSC), 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 manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. L.L. and Y.K. contributed equally to this work. NR 58 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 MAR 13 PY 2017 VL 95 IS 12 AR 121404 DI 10.1103/PhysRevB.95.121404 PG 6 WC Physics, Condensed Matter SC Physics GA EN4ZE UT WOS:000396014600004 ER PT J AU Ma, CX Xiao, ZC Zhang, HH Liang, LB Huang, JS Lu, WC Sumpter, BG Hong, KL Bernholc, J Li, AP AF Ma, Chuanxu Xiao, Zhongcan Zhang, Honghai Liang, Liangbo Huang, Jingsong Lu, Wenchang Sumpter, Bobby G. Hong, Kunlun Bernholc, J. Li, An-Ping TI Controllable conversion of quasi-freestanding polymer chains to graphene nanoribbons SO NATURE COMMUNICATIONS LA English DT Article ID BOTTOM-UP FABRICATION; EPITAXIAL GRAPHENE; ZIGZAG EDGES; BAND-GAP; HETEROJUNCTIONS; STRATEGY AB In the bottom-up synthesis of graphene nanoribbons (GNRs) from self-assembled linear polymer intermediates, surface-assisted cyclodehydrogenations usually take place on catalytic metal surfaces. Here we demonstrate the formation of GNRs from quasi-freestanding polymers assisted by hole injections from a scanning tunnelling microscope (STM) tip. While catalytic cyclodehydrogenations typically occur in a domino-like conversion process during the thermal annealing, the hole-injection-assisted reactions happen at selective molecular sites controlled by the STM tip. The charge injections lower the cyclodehydrogenation barrier in the catalyst-free formation of graphitic lattices, and the orbital symmetry conservation rules favour hole rather than electron injections for the GNR formation. The created polymer-GNR intraribbon heterostructures have a type-I energy level alignment and strongly localized interfacial states. This finding points to a new route towards controllable synthesis of freestanding graphitic layers, facilitating the design of on-surface reactions for GNR-based structures. C1 [Ma, Chuanxu; Zhang, Honghai; Liang, Liangbo; Huang, Jingsong; Lu, Wenchang; Sumpter, Bobby G.; Hong, Kunlun; Bernholc, J.; Li, An-Ping] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Xiao, Zhongcan; Lu, Wenchang; Bernholc, J.] Nort Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Huang, Jingsong; Sumpter, Bobby G.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Li, AP (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM apli@ornl.gov OI Ma, Chuanxu/0000-0001-6478-5917 FU ONR grant [N00014-16-1-3213, N00014-16-1-3153]; DOE [DE-FG02-98ER45685]; Oak Ridge Associated Universities; NSF grant at the National Center for Supercomputing Applications [OCI-1036215, NSF OCI-0725070, ACI-1238993]; DOE at the Oak Ridge Leadership Computing Facility; DOE at the National Energy Research Scientific Computing Center; Eugene P. Wigner Fellowship at Oak Ridge National Laboratory FX This research was conducted at the Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. The electronic characterization was funded by ONR grants N00014-16-1-3213 and N00014-16-1-3153. The simulation work at NCSU was supported by DOE DE-FG02-98ER45685, with Z.X.'s work at CNMS being supported by the grant from Oak Ridge Associated Universities. The supercomputer time was provided by NSF grant OCI-1036215 at the National Center for Supercomputing Applications (NSF OCI-0725070 and ACI-1238993) and by DOE at the Oak Ridge Leadership Computing Facility and at the National Energy Research Scientific Computing Center. L.L. was supported by Eugene P. Wigner Fellowship at Oak Ridge National Laboratory. NR 48 TC 0 Z9 0 U1 21 U2 21 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 MAR 13 PY 2017 VL 8 AR 14815 DI 10.1038/ncomms14815 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN8DR UT WOS:000396231600002 PM 28287090 ER PT J AU Wehle, S Niebuhr, C Yashchenko, S Adachi, I Aihara, H Al Said, S Asner, DM Aulchenko, V Aushev, T Ayad, R Aziz, T Babu, V Bakich, AM Bansal, V Barberio, E Bartel, W Behera, P Bhuyan, B Biswal, J Bobrov, A Bondar, A Bonvicini, G Bozek, A Bracko, M Browder, TE Cervenkov, D Chang, P Chekelian, V Chen, A Cheon, BG Chilikin, K Chistov, R Cho, K Choi, Y Cinabro, D Dash, N Dingfelder, J Dolezal, Z Drasal, Z Dutta, D Eidelman, S Epifanov, D Farhat, H Fast, JE Ferber, T Fulsom, BG Gaur, V Gabyshev, N Garmash, A Gillard, R Goldenzweig, P Golob, B Grzymkowska, O Guido, E Haba, J Hara, T Hayasaka, K Hayashii, H Hedges, MT Hou, WS Hsu, CL Iijima, T Inami, K Inguglia, G Ishikawa, A Itoh, R Iwasaki, Y Jacobs, WW Jaegle, I Jeon, HB Jin, Y Joffe, D Joo, KK Julius, T Kaliyar, AB Kang, KH Karyan, G Katrenko, P Kawasaki, T Kichimi, H Kiesling, C Kim, DY Kim, HJ Kim, JB Kim, KT Kim, MJ Kim, SH Kinoshita, K Koch, L Kodys, P Korpar, S Kotchetkov, D Krizan, P Krokovny, P Kuhr, T Kulasiri, R Kumita, T Kuzmin, A Kwon, YJ Lange, JS Li, CH Li, L Li, Y Gioi, LL Libby, J Liventsev, D Lubej, M Luo, T Masuda, M Matsuda, T Miyabayashi, K Miyake, H Mizuk, R Mohanty, GB Mori, T Mussa, R Nakano, E Nakao, M Nanut, T Nath, KJ Natkaniec, Z Nayak, M Nisar, NK Nishida, S Ogawa, S Ono, H Onuki, Y Pakhlova, G Pal, B Park, CS Park, CW Park, H Paul, S Pesyntez, L Piilonen, LE Pulvermacher, C Rauch, J Ritter, M Rostomyan, A Sakai, Y Sandilya, S Santelj, L Sanuki, T Sato, Y Savinov, V Schluter, T Schneider, O Schnell, G Schwanda, C Schwartz, AJ Seino, Y Senyo, K Seon, O Seong, IS Sevior, ME Shen, CP Shibata, TA Shiu, JG Shwartz, B Simon, F Sinha, R Solovieva, E Staric, M Strube, JF Sumisawa, K Sumiyoshi, T Takizawa, M Tamponi, U Tenchini, F Trabelsi, K Tsuboyama, T Uchida, M Uglov, T Unno, Y Uno, S Urquijo, P Ushiroda, Y Usov, Y Vahsen, SE Van Hulse, C Varner, G Varvell, KE Vorobyev, V Vossen, A Waheed, E Wang, CH Wang, MZ Wang, P Watanabe, M Watanabe, Y Widmann, E Williams, KM Won, E Yamamoto, H Yamashita, Y Ye, H Yook, Y Yuan, CZ Yusa, Y Zhang, ZP Zhilich, V Zhukova, V Zhulanov, V Ziegler, M Zupanc, A AF Wehle, S. Niebuhr, C. Yashchenko, S. Adachi, I. Aihara, H. Al Said, S. Asner, D. M. Aulchenko, V. Aushev, T. Ayad, R. Aziz, T. Babu, V. Bakich, A. M. Bansal, V. Barberio, E. Bartel, W. Behera, P. Bhuyan, B. Biswal, J. Bobrov, A. Bondar, A. Bonvicini, G. Bozek, A. Bracko, M. Browder, T. E. Cervenkov, D. Chang, P. Chekelian, V. Chen, A. Cheon, B. G. Chilikin, K. Chistov, R. Cho, K. Choi, Y. Cinabro, D. Dash, N. Dingfelder, J. Dolezal, Z. Drasal, Z. Dutta, D. Eidelman, S. Epifanov, D. Farhat, H. Fast, J. E. Ferber, T. Fulsom, B. G. Gaur, V. Gabyshev, N. Garmash, A. Gillard, R. Goldenzweig, P. Golob, B. Grzymkowska, O. Guido, E. Haba, J. Hara, T. Hayasaka, K. Hayashii, H. Hedges, M. T. Hou, W. -S. Hsu, C. -L. Iijima, T. Inami, K. Inguglia, G. Ishikawa, A. Itoh, R. Iwasaki, Y. Jacobs, W. W. Jaegle, I. Jeon, H. B. Jin, Y. Joffe, D. Joo, K. K. Julius, T. Kaliyar, A. B. Kang, K. H. Karyan, G. Katrenko, P. Kawasaki, T. Kichimi, H. Kiesling, C. Kim, D. Y. Kim, H. J. Kim, J. B. Kim, K. T. Kim, M. J. Kim, S. H. Kinoshita, K. Koch, L. Kodys, P. Korpar, S. Kotchetkov, D. Krizan, P. Krokovny, P. Kuhr, T. Kulasiri, R. Kumita, T. Kuzmin, A. Kwon, Y. -J. Lange, J. S. Li, C. H. Li, L. Li, Y. Gioi, L. Li Libby, J. Liventsev, D. Lubej, M. Luo, T. Masuda, M. Matsuda, T. Miyabayashi, K. Miyake, H. Mizuk, R. Mohanty, G. B. Mori, T. Mussa, R. Nakano, E. Nakao, M. Nanut, T. Nath, K. J. Natkaniec, Z. Nayak, M. Nisar, N. K. Nishida, S. Ogawa, S. Ono, H. Onuki, Y. Pakhlova, G. Pal, B. Park, C. -S. Park, C. W. Park, H. Paul, S. Pesyntez, L. Piilonen, L. E. Pulvermacher, C. Rauch, J. Ritter, M. Rostomyan, A. Sakai, Y. Sandilya, S. Santelj, L. Sanuki, T. Sato, Y. Savinov, V. Schluter, T. Schneider, O. Schnell, G. Schwanda, C. Schwartz, A. J. Seino, Y. Senyo, K. Seon, O. Seong, I. S. Sevior, M. E. Shen, C. P. Shibata, T. -A. Shiu, J. -G. Shwartz, B. Simon, F. Sinha, R. Solovieva, E. Staric, M. Strube, J. F. Sumisawa, K. Sumiyoshi, T. Takizawa, M. Tamponi, U. Tenchini, F. Trabelsi, K. Tsuboyama, T. Uchida, M. Uglov, T. Unno, Y. Uno, S. Urquijo, P. Ushiroda, Y. Usov, Y. Vahsen, S. E. Van Hulse, C. Varner, G. Varvell, K. E. Vorobyev, V. Vossen, A. Waheed, E. Wang, C. H. Wang, M. -Z. Wang, P. Watanabe, M. Watanabe, Y. Widmann, E. Williams, K. M. Won, E. Yamamoto, H. Yamashita, Y. Ye, H. Yook, Y. Yuan, C. Z. Yusa, Y. Zhang, Z. P. Zhilich, V. Zhukova, V. Zhulanov, V. Ziegler, M. Zupanc, A. CA Belle Collaboration TI Lepton-Flavor-Dependent Angular Analysis of B -> K*l(+)l(-) SO PHYSICAL REVIEW LETTERS LA English DT Article ID HIGH-ENERGY-PHYSICS AB We present a measurement of angular observables and a test of lepton flavor universality in the B -> K(+)l(+)l(-) decay, where l is either e or mu. The analysis is performed on a data sample corresponding to an integrated luminosity of 711 fb(-1) containing 772 x 10(6) B (B) over bar pairs, collected at the Upsilon(4S) resonance with the Belle detector at the asymmetric-energy e(+)e(-) collider KEKB. The result is consistent with standard model (SM) expectations, where the largest discrepancy from a SM prediction is observed in the muon modes with a local significance of 2.6 sigma. C1 [Schnell, G.; Van Hulse, C.] Univ Basque Country UPV EHU, Bilbao 48080, Spain. [Shen, C. P.] Beihang Univ, Beijing 100191, Peoples R China. [Dingfelder, J.; Pesyntez, L.] Univ Bonn, D-53115 Bonn, Germany. [Aulchenko, V.; Bobrov, A.; Bondar, A.; Eidelman, S.; Epifanov, D.; Gabyshev, N.; Garmash, A.; Krokovny, P.; Kuzmin, A.; Shwartz, B.; Usov, Y.; Vorobyev, V.; Zhilich, V.; Zhulanov, V.] RAS, SB, Budker Inst Nucl Phys, Novosibirsk 630090, Russia. [Cervenkov, D.; Dolezal, Z.; Drasal, Z.; Kodys, P.] Charles Univ Prague, Fac Math & Phys, Prague 12116, Czech Republic. [Joo, K. K.] Chonnam Natl Univ, Kwangju 660701, South Korea. [Kinoshita, K.; Pal, B.; Sandilya, S.; Schwartz, A. J.; Yook, Y.] Univ Cincinnati, Cincinnati, OH 45221 USA. [Kinoshita, K.; Pal, B.; Sandilya, S.; Schwartz, A. J.; Yook, Y.] DESY, D-22607 Hamburg, Germany. [Jaegle, I.] Univ Florida, Gainesville, FL 32611 USA. [Koch, L.; Lange, J. S.] Justus Liebig Univ Giessen, D-35392 Giessen, Germany. [Adachi, I.; Haba, J.; Hara, T.; Itoh, R.; Miyake, H.; Nakao, M.; Nishida, S.; Sakai, Y.; Sumisawa, K.; Trabelsi, K.; Tsuboyama, T.; Uno, S.; Ushiroda, Y.] Grad Univ Adv Studies, SOKENDAI, D-2400193 Hayama, Germany. [Cheon, B. G.; Kim, S. H.; Unno, Y.] Hanyang Univ, Seoul 133791, South Korea. [Browder, T. E.; Hedges, M. T.; Kotchetkov, D.; Seong, I. S.; Vahsen, S. E.; Varner, G.] Univ Hawaii, Honolulu, HI 96822 USA. [Adachi, I.; Haba, J.; Hara, T.; Itoh, R.; Iwasaki, Y.; Kichimi, H.; Liventsev, D.; Miyake, H.; Nakao, M.; Nayak, M.; Nishida, S.; Pulvermacher, C.; Sakai, Y.; Santelj, L.; Sumisawa, K.; Trabelsi, K.; Tsuboyama, T.; Uno, S.; Ushiroda, Y.] High Energy Accelerator Res Org KEK, Tsukuba, Ibaraki 3050801, Japan. [Takizawa, M.] High Energy Accelerator Res Org KEK, PARC Branch, KEK Theory Ctr, Tsukuba, Ibaraki 3050801, Japan. [Schnell, G.] IKERBASQUE, Basque Fdn Sci, Bilbao 48013, Spain. [Dash, N.] Indian Inst Technol Bhubaneswar, Satya, Nagar 751007, Japan. [Bhuyan, B.; Nath, K. J.] Indian Inst Technol Guwahati, Gauhati 781039, Assam, India. [Behera, P.; Kaliyar, A. B.; Libby, J.] Indian Inst Technol Madras, Madras 600036, Tamil Nadu, India. [Jacobs, W. W.; Vossen, A.] Indiana Univ, Bloomington, IN 47408 USA. [Wang, P.; Yuan, C. Z.] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China. [Schwanda, C.] Inst High Energy Phys, A-1050 Vienna, Austria. [Sinha, R.] Inst Math Sci, Chennai 600113, Tamil Nadu, India. [Guido, E.; Mussa, R.; Tamponi, U.] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy. [Biswal, J.; Bracko, M.; Golob, B.; Korpar, S.; Krizan, P.; Lubej, M.; Nanut, T.; Staric, M.; Zupanc, A.] J Stefan Inst, Ljubljana 1000, Slovenia. [Watanabe, Y.] Kanagawa Univ, Yokohama, Kanagawa 2218686, Japan. Karlsruhe Inst Technol, Inst Expt Kernphys, D-76131 Karlsruhe, Germany. [Joffe, D.; Kulasiri, R.] Kennesaw State Univ, Kennesaw, GA 30144 USA. [Al Said, S.] King Abdulaziz Univ, Dept Phys, Fac Sci, Jeddah 21589, Saudi Arabia. [Cho, K.] Korea Inst Sci & Technol Informat, Daejeon 305806, South Korea. [Kim, J. B.; Kim, K. T.; Won, E.] Korea Univ, Seoul 136713, South Korea. [Jeon, H. B.; Kang, K. H.; Kim, H. J.; Kim, M. J.; Park, H.] Kyungpook Natl Univ, Daegu 702701, South Korea. [Schneider, O.] Ecole Polytech Fed Lausanne, CH-1015 Lausanne, Switzerland. [Chilikin, K.; Chistov, R.; Katrenko, P.; Mizuk, R.; Pakhlova, G.; Solovieva, E.; Uglov, T.] Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia. [Golob, B.; Krizan, P.; Zupanc, A.] Univ Ljubljana, Fac Math & Phys, Ljubljana 1000, Slovenia. [Kuhr, T.; Ritter, M.; Schluter, T.] Ludwig Maximilians Univ Munchen, D-80539 Munich, Germany. [Bracko, M.; Korpar, S.] Univ Maribor, Maribor 2000, Slovenia. [Chekelian, V.; Kiesling, C.; Gioi, L. Li; Simon, F.] Max Planck Inst Phys & Astrophys, Munich, Germany. [Barberio, E.; Hsu, C. -L.; Julius, T.; Li, C. H.; Sevior, M. E.; Tenchini, F.; Urquijo, P.; Waheed, E.] Univ Melbourne, Sch Phys, Victoria, BC 3010, Canada. [Matsuda, T.] Univ Miyazaki, Miyazaki 8892192, Japan. [Chilikin, K.; Chistov, R.; Mizuk, R.; Zhukova, V.] Moscow Phys Engn Inst, Moscow 115409, Russia. [Aushev, T.; Katrenko, P.; Mizuk, R.; Pakhlova, G.; Solovieva, E.; Uglov, T.] Moscow Inst Phys & Technol, Moscow 141700, Moscow Region, Russia. [Hayashii, H.; Miyabayashi, K.] Nara Womens Univ, Nara 6308506, Japan. [Chen, A.] Natl Cent Univ, Chungli 32054, Taiwan. [Wang, C. H.] Natl United Univ, Miaoli 36003, Taiwan. [Chang, P.; Hou, W. -S.; Shiu, J. -G.; Wang, M. -Z.] Natl Taiwan Univ, Dept Phys, Taipei 10617, Taiwan. [Ono, H.; Yamashita, Y.] Nippon Dent Univ, Niigata 9518580, Japan. [Hayasaka, K.; Kawasaki, T.; Ono, H.; Seino, Y.; Watanabe, M.; Yusa, Y.] Niigata Univ, Niigata 9502181, Japan. [Aulchenko, V.; Bobrov, A.; Bondar, A.; Eidelman, S.; Epifanov, D.; Gabyshev, N.; Garmash, A.; Krokovny, P.; Kuzmin, A.; Shwartz, B.; Usov, Y.; Vorobyev, V.; Zhilich, V.; Zhulanov, V.] Novosibirsk State Univ, Novosibirsk 630090, Russia. [Nakano, E.] Osaka City Univ, Osaka 5588585, Japan. [Asner, D. M.; Bansal, V.; Fast, J. E.; Fulsom, B. G.; Strube, J. F.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Luo, T.; Nisar, N. K.; Savinov, V.] Univ Pittsburgh, Pittsburgh, PA 15260 USA. [Takizawa, M.] RIKEN, Theoret Res Div, Nishina Ctr, Saitama 3510198, Japan. [Zhang, Z. P.] Univ Sci & Technol China, Hefei 230026, Peoples R China. [Takizawa, M.] Showa Pharmaceut Univ, Tokyo 1948543, Japan. [Kim, D. Y.] Soongsil Univ, Seoul 156743, South Korea. [Widmann, E.] Stefan Meyer Inst Subat Phys, A-1090 Vienna, Austria. [Choi, Y.; Park, C. W.] Sungkyunkwan Univ, Suwon 440746, South Korea. [Bakich, A. M.; Varvell, K. E.] Univ Sydney, Sch Phys, Sydney, NSW 2006, Australia. [Al Said, S.; Ayad, R.] Univ Tabuk, Dept Phys, Fac Sci, Tabuk 71451, Japan. [Aziz, T.; Babu, V.; Dutta, D.; Gaur, V.; Mohanty, G. B.] Inst Fundamental Res, Bombay 400005, Maharashtra, India. [Simon, F.] Tech Univ Munich, Excellence Cluster Univ, D-85748 Garching, Germany. [Paul, S.; Rauch, J.] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany. [Ogawa, S.] Toho Univ, Funabashi, Chiba 2748510, Japan. [Ishikawa, A.; Sanuki, T.; Yamamoto, H.] Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan. [Masuda, M.] Univ Tokyo, Res Inst, Tokyo 1130032, Japan. [Aihara, H.; Jin, Y.; Onuki, Y.] 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 Turin, I-10124 Turin, Italy. [Li, Y.; Piilonen, L. E.; Williams, K. M.] Virginia Polytech Inst & State Univ, Blacksburg, VA 24061 USA. [Bonvicini, G.; Cinabro, D.; Farhat, H.; Gillard, R.; Nayak, M.] Wayne State Univ, Detroit, MI 48202 USA. [Senyo, K.] Yamagata Univ, Yamagata 9908560, Japan. [Kwon, Y. -J.; Park, C. -S.] Yonsei Univ, Seoul 120749, South Korea. RP Wehle, S (reprint author), Univ Basque Country UPV EHU, Bilbao 48080, Spain. FU MEXT (Japan); JSPS (Japan); Nagoya's TLPRC (Japan); ARC (Australia); FWF (Austria); NSFC (China); CCEPP (China); MSMT (Czechia); CZF (Germany); DFG (Germany) [EXC153]; VS (Germany); DST (India); INFN (Italy); MOE (Korea); MSIP (Korea); NRF (Korea); BK21Plus (Korea); WCU (Korea); RSRI (Korea); MNiSW (Poland); NCN (Poland); MES (Russia); RFAAE (Russia); ARRS (Slovenia); IKERBASQUE (Spain); UPV/EHU (Spain); SNSF (Switzerland); MOE (Taiwan); MOST (Taiwan); DOE (U.S.); NSF (U.S.) FX We thank J. Matias and J. Virto for providing SM predictions for the observables. We thank the KEKB group for excellent operation of the accelerator; the KEK cryogenics group for efficient solenoid operations; and the KEK computer group, the NII, and PNNL/EMSL for valuable computing and SINET5 network support. We acknowledge support from MEXT, JSPS and Nagoya's TLPRC (Japan); ARC (Australia); FWF (Austria); NSFC and CCEPP (China); MSMT (Czechia); CZF, DFG, EXC153, and VS (Germany); DST (India); INFN (Italy); MOE, MSIP, NRF, BK21Plus, WCU and RSRI (Korea); MNiSW and NCN (Poland); MES and RFAAE (Russia); ARRS (Slovenia); IKERBASQUE and UPV/EHU (Spain); SNSF (Switzerland); MOE and MOST (Taiwan); and DOE and NSF (U.S.). NR 28 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 13 PY 2017 VL 118 IS 11 AR 111801 DI 10.1103/PhysRevLett.118.111801 PG 7 WC Physics, Multidisciplinary SC Physics GA EN5LZ UT WOS:000396048300001 PM 28368653 ER PT J AU Verde, I Jenkins, J Dondini, L Micali, S Pagliarani, G Vendramin, E Paris, R Aramini, V Gazza, L Rossini, L Bassi, D Troggio, M Shu, SQ Grimwood, J Tartarini, S Dettori, MT Schmutz, J AF Verde, Ignazio Jenkins, Jerry Dondini, Luca Micali, Sabrina Pagliarani, Giulia Vendramin, Elisa Paris, Roberta Aramini, Valeria Gazza, Laura Rossini, Laura Bassi, Daniele Troggio, Michela Shu, Shengqiang Grimwood, Jane Tartarini, Stefano Dettori, Maria Teresa Schmutz, Jeremy TI The Peach v2.0 release: high-resolution linkage mapping and deep resequencing improve chromosome-scale assembly and contiguity SO BMC GENOMICS LA English DT Article DE Prunus persica; WGS assembly; SNPs; SSRs; Linkage mapping; NGS resequencing; Gap patching; Recombination rates; Centromeric regions ID GENOME PROVIDES INSIGHT; SNP GENOTYPING ARRAY; MALUS-X-DOMESTICA; PRUNUS-PERSICA; DRAFT GENOME; SEQUENCING DATA; SSR MARKERS; EVOLUTION; MAP; PLANTS AB Background: The availability of the peach genome sequence has fostered relevant research in peach and related Prunus species enabling the identification of genes underlying important horticultural traits as well as the development of advanced tools for genetic and genomic analyses. The first release of the peach genome (Peach v1.0) represented a high-quality WGS (Whole Genome Shotgun) chromosome-scale assembly with high contiguity (contig L50 214.2 kb), large portions of mapped sequences (96%) and high base accuracy (99.96%). The aim of this work was to improve the quality of the first assembly by increasing the portion of mapped and oriented sequences, correcting misassemblies and improving the contiguity and base accuracy using high-throughput linkage mapping and deep resequencing approaches. Results: Four linkage maps with 3,576 molecular markers were used to improve the portion of mapped and oriented sequences (from 96.0% and 85.6% of Peach v1.0 to 99.2% and 98.2% of v2.0, respectively) and enabled a more detailed identification of discernible misassemblies (10.4 Mb in total). The deep resequencing approach fixed 859 homozygous SNPs (Single Nucleotide Polymorphisms) and 1347 homozygous indels. Moreover, the assembled NGS contigs enabled the closing of 212 gaps with an improvement in the contig L50 of 19.2%. Conclusions: The improved high quality peach genome assembly (Peach v2.0) represents a valuable tool for the analysis of the genetic diversity, domestication, and as a vehicle for genetic improvement of peach and related Prunus species. Moreover, the important phylogenetic position of peach and the absence of recent whole genome duplication (WGD) events make peach a pivotal species for comparative genomics studies aiming at elucidating plant speciation and diversification processes. C1 [Verde, Ignazio; Micali, Sabrina; Vendramin, Elisa; Aramini, Valeria; Gazza, Laura; Dettori, Maria Teresa] Ctr Ric Frutticoltura, Consiglio Ric agr analisi econ agraria CREA, Res Unit Cereal Qual, I-00134 Rome, Italy. [Jenkins, Jerry; Grimwood, Jane; Schmutz, Jeremy] HudsonAlpha Inst Biotechnol, Huntsville, AL USA. [Dondini, Luca; Pagliarani, Giulia; Paris, Roberta; Tartarini, Stefano] Univ Bologna, Dept Agr Sci DipSA, Bologna, Italy. [Rossini, Laura; Bassi, Daniele] Univ Milan, Dept Agr & Environm Sci DISAA, Milan, Italy. [Rossini, Laura] Parco Tecnol Padano, Via Einstein, I-26900 Lodi, Italy. [Troggio, Michela] FEM, Res & Innovat Ctr, I-38010 San Michele All Adige, Italy. [Shu, Shengqiang; Schmutz, Jeremy] Joint Genome Inst, US Dept Energy, Walnut Creek, CA 94598 USA. [Paris, Roberta] Ctr Res Ind Crops, Consiglio Ric agr analisi econ agraria CREA, I-40128 Bologna, Italy. RP Verde, I (reprint author), Ctr Ric Frutticoltura, Consiglio Ric agr analisi econ agraria CREA, Res Unit Cereal Qual, I-00134 Rome, Italy. EM ignazio.verde@crea.gov.it FU Ministero delle Politiche Agricole Alimentari e Forestali - Italy (MiPAAF) [DM14999/7303/08]; European Union [FP7-265582]; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX The work conducted in Italy was funded by the Ministero delle Politiche Agricole Alimentari e Forestali - Italy (MiPAAF, http://www.politicheagricole.it) through the project "DRUPOMICS: "Sequenziamento del genoma del pesco ed utilizzo della sequenza in programmi di miglioramento della qualita del frutto del pesco e della resistenza alle malattie" (Grant # DM14999/7303/08) and the European Union-funded project "FruitBreedomics: "Integrated approach for increasing breeding efficiency in fruit tree crops" (Grant # FP7-265582; http://fruitbreedomics.com/; http://ec.europa.eu/research/fp7/index_en.cfm). The work conducted by the US Department of Energy Joint Genome Institute, was supported by the Office of Science of the US Department of Energy under Contract no. DE-AC02-05CH11231. NR 98 TC 0 Z9 0 U1 4 U2 4 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1471-2164 J9 BMC GENOMICS JI BMC Genomics PD MAR 11 PY 2017 VL 18 AR 225 DI 10.1186/s12864-017-3606-9 PG 18 WC Biotechnology & Applied Microbiology; Genetics & Heredity SC Biotechnology & Applied Microbiology; Genetics & Heredity GA EO5UG UT WOS:000396757800001 PM 28284188 ER PT J AU Rowland, MA Perkins, EJ Mayo, ML AF Rowland, Michael A. Perkins, Edward J. Mayo, Michael L. TI Physiological fidelity or model parsimony? The relative performance of reverse-toxicokinetic modeling approaches SO BMC SYSTEMS BIOLOGY LA English DT Article ID PHARMACOKINETIC MODEL; RISK-ASSESSMENT; EXPOSURE; 17-ALPHA-ETHYNYLESTRADIOL; DOSIMETRY AB Background: Physiologically-based toxicokinetic (PBTK) models are often developed to facilitate in vitro to in vivo extrapolation (IVIVE) using a top-down, compartmental approach, favoring architectural simplicity over physiological fidelity despite the lack of general guidelines relating model design to dynamical predictions. Here we explore the impact of design choice (high vs. low fidelity) on chemical distribution throughout an animal's organ system. Results: We contrast transient dynamics and steady states of three previously proposed PBTK models of varying complexity in response to chemical exposure. The steady states for each model were determined analytically to predict exposure conditions from tissue measurements. Steady state whole-body concentrations differ between models, despite identical environmental conditions, which originates from varying levels of physiological fidelity captured by the models. These differences affect the relative predictive accuracy of the inverted models used in exposure reconstruction to link effects-based exposure data with whole-organism response thresholds obtained from in vitro assay measurements. Conclusions: Our results demonstrate how disregarding physiological fideltiy in favor of simpler models affects the internal dynamics and steady state estimates for chemical accumulation within tissues, which, in turn, poses significant challenges for the exposure reconstruction efforts that underlie many IVIVE methods. Developing standardized systems-level models for ecological organisms would not only ensure predictive consistency among future modeling studies, but also ensure pragmatic extrapolation of in vivo effects from in vitro data or modeling exposure-response relationships. C1 [Rowland, Michael A.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37830 USA. [Rowland, Michael A.; Perkins, Edward J.; Mayo, Michael L.] US Army, Engn Res & Dev Ctr, Environm Lab, Vicksburg, MS USA. RP Rowland, MA (reprint author), US Army, Engn Res & Dev Ctr, Environm Lab, Vicksburg, MS USA. EM michael.l.mayo@usace.army.mil FU US Army's Environmental Quality; Installations Applied Research program in Rapid Hazard Assessment of Military Chemicals; Postgraduate Research Participation Program; US Engineer Research and Development Center - Environmental Laboratory FX Funding was provided by the US Army's Environmental Quality and Installations Applied Research program in Rapid Hazard Assessment of Military Chemicals. Opinions, interpretations, conclusions, and recommendations are those of the author(s) and are not necessarily endorsed by the US Army.; This research was supported in part by an appointment to the Postgraduate Research Participation Program at the US Engineer Research and Development Center - Environmental Laboratory administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the US Department of Energy and ERDC. NR 32 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 1752-0509 J9 BMC SYST BIOL JI BMC Syst. Biol. PD MAR 11 PY 2017 VL 11 AR 35 DI 10.1186/s12918-017-0407-3 PG 11 WC Mathematical & Computational Biology SC Mathematical & Computational Biology GA EO8CS UT WOS:000396917200002 PM 28284215 ER PT J AU Denisov, D Evdokimov, V Lukic, S Ujic, P AF Denisov, Dmitri Evdokimov, Valery Lukic, Strahinja Ujic, Predrag TI Test beam studies of the light yield, time and coordinate resolutions of scintillator strips with WLS fibers and SiPM readout SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Scintillator; WLS fiber; SiPM; MPPC; Time resolution; Position resolution AB Prototype scintilator+WLS strips with SiPM readout for large muon detection systems were tested in the muon beam of the Fermilab Test Beam Facility. Light yield of up to 137 photoelectrons per muon per strip has been observed, as well as time resolution of 330 ps and position resolution along the strip of 5.4 cm. C1 [Denisov, Dmitri] Fermilab Natl Accelerator Lab, Batavia, IL USA. [Evdokimov, Valery] Inst High Energy Phys, Protvino, Russia. [Lukic, Strahinja; Ujic, Predrag] Univ Belgrade, Vinca Inst, Belgrade, Serbia. RP Lukic, S (reprint author), Univ Belgrade, Vinca Inst, Belgrade, Serbia. FU Ministry of Education and Science; National Research Center "Kurchatov Institute" (Russian Federation); Ministry of Education, Science and Technological Development (Republic of Serbia) within the projects [01171012, 01171018]; Department of Energy (United States of America) FX The authors acknowledge the support received from the Ministry of Education and Science and the National Research Center "Kurchatov Institute" (Russian Federation), from the Ministry of Education, Science and Technological Development (Republic of Serbia) within the projects 01171012 and 01171018 and from the Department of Energy (United States of America). 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 MAR 11 PY 2017 VL 848 BP 54 EP 59 DI 10.1016/j.nima.2016.12.043 PG 6 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YJ UT WOS:000394627600007 ER PT J AU Szalkowski, GA Darrow, DS Cecil, FE AF Szalkowski, G. A. Darrow, D. S. Cecil, F. E. TI Design of Faraday cup ion detectors built by thin film deposition SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Fast ion loss detector; Faraday cup; Magnetic fusion ID RIPPLE LOSSES; COLLECTOR AB Thin film Faraday cup detectors can provide measurements of fast ion loss from magnetically confined fusion plasmas. These multilayer detectors can resolve the energy distribution of the lost ions in addition to giving the total loss rate. Prior detectors were assembled from discrete foils and insulating sheets. Outlined here is a design methodology for creating detectors using thin film deposition that are suited to particular scientific goals. The intention is to use detectors created by this method on the Joint European Torus (JET) and the National Spherical Torus Experiment-Upgrade (NSTX-U). The detectors will consist of alternating layers of aluminum and silicon dioxide, with layer thicknesses chosen to isolate energies of interest. Thin film deposition offers the advantage of relatively simple and more mechanically robust construction compared to other methods, as well as allowing precise control of film thickness. Furthermore, this depositional fabrication technique places the layers in intimate thermal contact, providing for three-dimensional conduction and dissipation of the ion produced heating in the layers, rather than the essentially two-dimensional heat conduction in the discrete foil stack implementation. C1 [Szalkowski, G. A.] Georgia Inst Technol, Dept Nucl Engn, 770 State St, Atlanta, GA 30332 USA. [Darrow, D. S.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Cecil, F. E.] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA. RP Darrow, DS (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM gszalkowski3@gatech.edu; ddarrow@pppl.gov; fcecil@mines.edu FU US DoE [DE-ACO2-09CH11466] FX Discussions with G. Watson and J. Palmer of Princeton University's Micro and Nano Fabrication Laboratory are greatly appreciated. This work supported by US DoE contract DE-ACO2-09CH11466. NR 15 TC 0 Z9 0 U1 3 U2 3 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 11 PY 2017 VL 848 BP 87 EP 90 DI 10.1016/j.nima.2016.12.007 PG 4 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YJ UT WOS:000394627600012 ER PT J AU Matis, HS Placidi, M Ratti, A Turner, WC Bravin, E Miyamoto, R AF Matis, H. S. Placidi, M. Ratti, A. Turner, W. C. Bravin, E. Miyamoto, R. TI The BRAN luminosity detectors for the LHC SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Luminosity Detector; LHC; Fast Ionization Chamber; Gas Detector; Ionization Chamber ID CHAMBER SHOWER DETECTOR; MONITOR AB This paper describes the several phases which led, from the conceptual design, prototyping, construction and tests with beam, to the installation and operation of the BRAN (Beam RAte of Neutrals) relative luminosity monitors for the LHC. The detectors have been operating since 2009 to contribute, optimize and maintain the accelerator performance in the two high luminosity interaction regions (IR), the IR1 (ATLAS) and the IR5 (CMS). The devices are gas ionization chambers installed inside a neutral particle absorber 140 m away from the Interaction Points in IR1 and IRS and monitor the energy deposited by electromagnetic showers produced by high-energy neutral particles from the collisions. The detectors have the capability to resolve the bunch-by bunch luminosity at the 40 MHz bunch rate, as well as to survive the extreme level of radiation during the nominal LHC operation. The devices have operated since the early commissioning phase of the accelerator over a broad range of luminosities reaching 1.4x10(34) cm(-2) s(-1) with a peak pileup of 45 events per bunch crossing. Even though the nominal design luminosity of the LHC has been exceeded, the BRAN is operating well. After describing how the BRAN can be used to monitor the luminosity of the collider, we discuss the technical choices that led to its construction and the different tests performed prior to the installation in two IRs of the LHC. Performance simulations are presented togethe-with operational results obtained during p-p operations, including runs at 40 MHz bunch rate, Pb-Pb operations and p-Pb operations. C1 [Matis, H. S.; Placidi, M.; Ratti, A.; Turner, W. C.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Bravin, E.] CERN, CH-1211 Geneva 23, Switzerland. [Miyamoto, R.] ESS AS, European Spoliat Source, POB 176, SE-22100 Lund, Sweden. RP Matis, HS (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. FU US Department of Energy through US LHC Accelerator Research Program (LARP); Lawrence Berkeley National Laboratory with U.S. Department of Energy [DE-ACO2-05CH11231]; U.S. Government retains FX This work was partially supported by the US Department of Energy through the US LHC Accelerator Research Program (LARP). This manuscript has been authored by an author at Lawrence Berkeley National Laboratory under Contract No. DE-ACO2-05CH11231 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 38 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 11 PY 2017 VL 848 BP 114 EP 126 DI 10.1016/j.nima.2016.12.019 PG 13 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YJ UT WOS:000394627600017 ER PT J AU Dolde, K Mertens, S Radford, D Bode, T Huber, A Korzeczek, M Lasserre, T Slezak, M AF Dolde, Kai Mertens, Susanne Radford, David Bode, Tobias Huber, Anton Korzeczek, Marc Lasserre, Thierry Slezak, Martin TI Impact of ADC non-linearities on the sensitivity to sterile keV neutrinos with a KATRIN-like experiment SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Sterile neutrinos; ADC non-linearities; Tritium beta-decay; KATRIN ID DARK-MATTER; HIGH-RESOLUTION; BETA-DECAY; SPECTROSCOPY; SEARCH; MASS AB ADC non-linearities are a major systematic effect in the search for keV-scale sterile neutrinos with tritium beta-decay experiments like KATRIN. They can significantly distort the spectral shape and thereby obscure the tiny kink-like signature of a sterile neutrino. In this work we demonstrate various mitigation techniques to reduce the impact of ADC non-linearities on the tritium beta-decay spectrum to a level of < ppm. The best results are achieved with a multi-pixel (>= 10(4) pixels) detector using full waveform digitization. In this case, active-to-sterile mixing angles of the order of sin(2)theta = 10(-7) would be accessible from the viewpoint of ADC non-linearities. With purely peak-sensing ADCs a comparable sensitivity could be reached with highly linear ADCs, sufficient non linearity corrections or by increasing the number of pixels to >= 10(5). C1 [Dolde, Kai; Huber, Anton; Korzeczek, Marc] Karlsruhe Inst Technol, Inst Expt Nucl Phys, Karlsruhe, Germany. [Mertens, Susanne] Karlsruhe Inst Technol, Inst Nucl Phys, Karlsruhe, Germany. [Mertens, Susanne] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Mertens, Susanne; Bode, Tobias; Slezak, Martin] Max Planck Inst Phys & Astrophys, Munich, Germany. [Radford, David] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Lasserre, Thierry] CEA, Inst Rech Loins Fondament Univers, Paris, France. [Mertens, Susanne] Tech Univ Munich, Garching, Germany. RP Mertens, S (reprint author), Karlsruhe Inst Technol, Inst Nucl Phys, Karlsruhe, Germany.; Mertens, S (reprint author), Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.; Mertens, S (reprint author), Max Planck Inst Phys & Astrophys, Munich, Germany.; Mertens, S (reprint author), Tech Univ Munich, Garching, Germany. EM mertens@mpp.mpg.de FU German BMBF [05A14VIC2]; Helmholtz Alliance for Astroparticle Physics; German Helmholtz Association; Ministry of Science, Research and the Arts; Baden-Wurttemberg; Technical University Munich; Max Planck Society; KIT FX This work was supported by the German BMBF (05A14VIC2), the Helmholtz Alliance for Astroparticle Physics (HAP), the German Helmholtz Association (HGF) and by the RISC program of the Ministry of Science, Research and the Arts, Baden-Wurttemberg (MWK) and by the TUM & MPG Program of the Technical University Munich (TUM) and the Max Planck Society (MPG). We would like to thank the MAJORANA DEMONSTRATOR (small caps) and GRETINA collaborations for fruitful discussions on the non-linearities of the GRETINA ADC, which was used as an example ADC in this work. K. Dolde would like to thank KIT for financial support and both LBNL and ORNL for their hospitality. NR 30 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 11 PY 2017 VL 848 BP 127 EP 136 DI 10.1016/j.nima.2016.12.015 PG 10 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YJ UT WOS:000394627600018 ER PT J AU Zhu, T Liang, YN Rolison, L Barker, C Lewis, J Gokhale, S Chandra, R Kiff, S Chung, H Ray, H Baciak, JE Enqvist, A Jordan, KA AF Zhu, Ting Liang, Yinong Rolison, Lucas Barker, Cathleen Lewis, Jason Gokhale, Sasmit Chandra, Rico Kiff, Scott Chung, Heejun Ray, Heather Baciak, James E. Enqvist, Andreas Jordan, Kelly A. TI Improved fission neutron energy discrimination with He-4 detectors through pulse filtering SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Helium-4; Gas scintillation; Fast neutron detection; Neutron spectrometry; Pulse shape discrimination; Active interrogation; Special nuclear materials ID SCINTILLATION DETECTORS; ENRICHED URANIUM; INTERROGATION AB This paper presents experimental and computational techniques implemented for He-4 gas scintillation detectors for induced fission neutron detection. Fission neutrons are produced when nattiral uranium samples are actively interrogated by 2.45 MeV deuterium-deuterium fusion reaction neutrons. Fission neutrons of energies greater than 2.45 MeV can be distinguished by their different scintillation pulse height spectra since He-4 detectors retain incident fast neutron energy information. To enable the preferential detection of fast neutrons up to 10 MeV and suppress low-energy event counts, the detector photomultiplier gain is lowered and trigger threshold is increased. Pile-up and other unreliable events due to the interrogating neutron flux and background radiation are filtered out prior to the evaluation of pulse height spectra. With these problem-specific calibrations and data processing, the He-4 detector's accuracy at diseriminating fission neutrons up to 10 MeV is improved and verified with Cf-252 spontaneous fission neutrons. Given the He-4 detector's ability to differentiate fast neutron sources, this proof-of-concept active-interrogation measurement demonstrates the potential of special nuclear materials detection using a He-4 fast neutron detection system. C1 [Zhu, Ting; Liang, Yinong; Rolison, Lucas; Barker, Cathleen; Lewis, Jason; Gokhale, Sasmit; Ray, Heather; Baciak, James E.; Enqvist, Andreas; Jordan, Kelly A.] Univ Florida, Gainesville, FL 32611 USA. [Chandra, Rico] Arktis Radiat Detectors Ltd, Raffelstr 11, Zurich, Switzerland. [Kiff, Scott] Sandia Natl Labs, Livermore, CA 94550 USA. [Chung, Heejun] Korean Inst Nucl Nonproliferat & Control, 1534 Yuseong Daero, Daejeon, South Korea. RP Zhu, T (reprint author), Univ Florida, Gainesville, FL 32611 USA. EM ting.zhu@ufl.edu FU Department of Energy Nuclear Energy University Programs [15-8286] FX This research is funded by the Department of Energy Nuclear Energy University Programs (Project 15-8286). Authors would also like to acknowledge Dr. David Murer, previously at Arktis Radiation Detectors Limited for his excellent technical support. NR 16 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 11 PY 2017 VL 848 BP 137 EP 143 DI 10.1016/j.nima.2016.12.016 PG 7 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YJ UT WOS:000394627600019 ER PT J AU Dewji, SA Croft, S Hertel, NE AF Dewji, S. A. Croft, S. Hertel, N. E. TI Sensitivity analysis of high resolution gamma-ray detection for safeguards monitoring at natural uranium conversion facilities SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Natural uranium; International safeguards; Conversion; Significant quantity; Gamma-ray detection; Efficiency; Self-attenuation; Nondestructive assay; ISOCS; Validation; Monte Carlo AB Under the policies proposed by recent International Atomic Energy Agency (IAEA) circulars and policy papers, implementation of safeguards exists when any purified aqueous uranium solution or uranium oxides suitable for isotopic enrichment or fuel fabrication exists. Under IAEA Policy Paper 18, the starting point for nuclear material under safeguards was reinterpreted, suggesting that purified uranium compounds should be subject to safeguards procedures no later than the first point in the conversion process. In response to this technical need, a combination of simulation models and experimental measurements were employed in previous work to develop and validate gamma-ray nondestructive assay monitoring systems in a natural uranium conversion plant (NUCP). In particular, uranyl nitrate (UO2(NO3)(2)) solution exiting solvent extraction was identified as a key measurement point (KMP). Passive nondestructive assay techniques using high resolution gamma-ray spectroscopy were evaluated to determine their viability as a technical means for drawing safeguards conclusions at NUCPs, and if the IAEA detection requirements of 1 significant quantity (SQ) can be met in a timely manner. Building upon the aforementioned previous validation work on detector sensitivity to varying concentrations of uranyl nitrate via a series of dilution measurements, this work investigates detector response parameter sensitivities to gamma-ray signatures of uranyl nitrate. The full energy peak efficiency of a detection system is dependent upon the sample, geometry, absorption, and intrinsic efficiency parameters. Perturbation of these parameters translates into corresponding variations of the 185.7 keV peak area of the U-235 in uranyl nitrate. Such perturbations in the assayed signature impact the quality or versatility of the safeguards conclusions drawn. Given the potentially high throughput of uranyl nitrate in NUCPs, the ability to assay 1 SQ of material requires uncertainty << 1%. Accounting for material self-shielding properties, pipe thickness, and source-detector orientation is instrumental in determining the robustness of gamma-ray detection in the process monitoring of uranyl nitrate in NUCPs. Monte Carlo models and ray-tracing models were employed to determine the sensitivity of the detected 185.7 keV photon to self-shielding properties, pipe thickness, and source-detector geometry. Considering the implementation of the detection of 1 SQ, diversion of 1 SQ becomes essentially undetectable given the systematic uncertainty, in addition to considerations such as propagating uncertainties due to pipe offset/position, as well as minor variations in pipe thickness. Consequently, pipe thickness was the most sensitive variable in affecting full energy efficiency of the 185.7 keV signature peak with up to 8% variation in efficiency for +/- 0.5 mm changes in Schedule 40 304L stainless steel piping. Furthermore, computation of the attenuation correction factor of the uranyl nitrate solution [CF(AT) (i.e. epsilon(sample))] using Parker's method using with the approximation for the geometrical factor kappa approximate to pi/4 was validated through experimental, Monte Carlo and ray-tracing calculations for a uranyl nitrate filled transfer pipe segment. Quantifying sensitivity in detector position, as well as voiding effects due to bubbly flow or laminar flow with an air gap in the uranyl nitrate becomes increasingly important as considerations from (static) design-scale measurements translate into (dynamic) field operations tests . C1 [Dewji, S. A.; Croft, S.; Hertel, N. E.] Oak Ridge Natl Lab, POB 2008,MS 6335, Oak Ridge, TN 37831 USA. [Dewji, S. A.; Hertel, N. E.] Georgia Inst Technol, 770 State St, Atlanta, GA 30332 USA. RP Dewji, SA (reprint author), 1 Bethel Valley Rd,MS 6335, Oak Ridge, TN 37831 USA. EM dewjisa@ornl.gov FU National Nuclear Security Administration's Office of International Safeguards - Technology Development; Human Capital Development subprograms FX This work was supported by the National Nuclear Security Administration's Office of International Safeguards - Technology Development and Human Capital Development subprograms. NR 25 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 MAR 11 PY 2017 VL 848 BP 153 EP 161 DI 10.1016/j.nima.2016.12.018 PG 9 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EL4YJ UT WOS:000394627600021 ER PT J AU Elhadj, S Steele, WA VanBlarcom, DS Hawley, RA Schaffers, KI Geraghty, P AF Elhadj, S. Steele, W. A. VanBlarcom, D. S. Hawley, R. A. Schaffers, K. I. Geraghty, P. TI Scalable process for mitigation of laser-damaged potassium dihydrogen phosphate crystal optic surfaces with removal of damaged antireflective coating SO APPLIED OPTICS LA English DT Article ID NATIONAL IGNITION FACILITY; BULK DAMAGE; NIF; MECHANISMS; SYSTEM; KDP AB We investigate an approach for the recycling of laser-damaged large-aperture deuterated potassium dihydrogen phosphate (DKDP) crystals used for optical switching (KDP) and for frequency conversion ( DKDP) in megajoule-class high-power laser systems. The approach consists of micromachining the surface laser damage sites (mitigation), combined with multiple soaks and ultrasonication steps in a coating solvent to remove, synergistically, both the highly adherent machining debris and the laser-damage-affected antireflection coating. We identify features of the laser-damage-affected coating, such as the "solvent-persistent" coating and the "burned-in" coating, that are difficult to remove by conventional approaches without damaging the surface. We also provide a solution to the erosion problem identified in this work when colloidal coatings are processed during ultrasonication. Finally, we provide a proof of principle of the approach by testing the full process that includes laser damage mitigation of DKDP test parts, coat stripping, reapplication of a new antireflective coat, and a laser damage test demonstrating performance up to at least 12 J/cm(2) at UV wavelengths, which is well above current requirements. This approach ultimately provides a potential path to a scalable recycling loop for the management of optics in large, high-power laser systems that can reduce cost and extend lifetime of highly valuable and difficult to grow large DKDP crystals. C1 [Elhadj, S.; Steele, W. A.; VanBlarcom, D. S.; Hawley, R. A.; Schaffers, K. I.; Geraghty, P.] Lawrence Livermore Natl Lab, Phys & Life Sci & NIF & Photon Sci, 7000 East Ave, Livermore, CA 94550 USA. RP Elhadj, S (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci & NIF & Photon Sci, 7000 East Ave, Livermore, CA 94550 USA. EM elhadj2@llnl.gov FU U.S. DOE; LLNL within the LDRD program [DE-AC5207NA27344] FX This work performed under the auspices of the U.S. DOE by LLNL under contract DE-AC5207NA27344 within the LDRD program. NR 30 TC 0 Z9 0 U1 0 U2 0 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 1559-128X EI 2155-3165 J9 APPL OPTICS JI Appl. Optics PD MAR 10 PY 2017 VL 56 IS 8 BP 2217 EP 2225 DI 10.1364/AO.56.002217 PG 9 WC Optics SC Optics GA EN8CC UT WOS:000396227500026 PM 28375305 ER PT J AU Kellogg, EH Hejab, NMA Howes, S Northcote, P Miller, JH Diaz, JF Downing, KH Nogales, E AF Kellogg, Elizabeth H. Hejab, Nisreen M. A. Howes, Stuart Northcote, Peter Miller, John H. Fernando Diaz, J. Downing, Kenneth H. Nogales, Eva TI Insights into the Distinct Mechanisms of Action of Taxane and Non-Taxane Microtubule Stabilizers from Cryo-EM Structures SO JOURNAL OF MOLECULAR BIOLOGY LA English DT Article DE cryo-EM; microtubule; microtubule-stabilizing agents; Taxol; peloruside; zampanolide ID ALPHA-BETA-TUBULIN; INDIVIDUAL MICROTUBULES; PROTOFILAMENT NUMBERS; CYTOTOXIC MACROLIDE; DYNAMIC INSTABILITY; ANTIMITOTIC AGENT; MARINE SPONGE; TAXOID SITE; PACLITAXEL; PELORUSIDE AB A number of microtubule (MT)-stabilizing lagents (MSAs) have demonstrated or predicted potential as anticancer agents, but a detailed. structural basis for their mechanism of action is still lacking. We have obtained high-resolution (3.9-4.2 angstrom) cryo-electron microscopy (cryo-EM) reconstructions of MTs stabilized by the taxane-site binders Taxol and zampanolide, and by peloruside, which targets a distinct, non-taxoid pocket on 13-tubulin. We find that each molecule has unique distinct structural effects on the MT lattice structure. Peloruside acts primarily at lateral contacts and has an effect on the "seam" of heterologous interactions, enforcing a conformation more similar to that of homologous (i.e., non-seam) contacts by which it regularizes the MT lattice. In contrast, binding of either Taxol or zampanolide induces MT heterogeneity. In doubly bound MTs, peloruside overrides the heterogeneity induced by Taxol binding. Our structural analysis illustrates distinct mechanisms of these drugs for stabilizing the MT lattice and is of relevance to the possible use of combinations of MSAs to regulate MT activity and improve therapeutic potential. (C) 2017 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). C1 [Kellogg, Elizabeth H.; Downing, Kenneth H.; Nogales, Eva] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Hejab, Nisreen M. A.] Univ Calif Berkeley, Grad Grp Comparat Biochem, Berkeley, CA 94720 USA. [Howes, Stuart] Univ Calif Berkeley, Biophys Grad Grp, Berkeley, CA 94720 USA. [Northcote, Peter; Miller, John H.] Victoria Univ Wellington, Ctr Biodiscovery, Wellington 6140, New Zealand. [Fernando Diaz, J.] CSIC, Ctr Invest Biol, Chem & Phys Biol, Plaza Murillo 2, E-28040 Madrid, Spain. [Nogales, Eva] Univ Calif Berkeley, Inst QB3, Berkeley, CA 94720 USA. [Nogales, Eva] Univ Calif Berkeley, Mol & Cell Biol Dept, Berkeley, CA 94720 USA. [Nogales, Eva] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. RP Nogales, E (reprint author), Univ Calif Berkeley, Inst QB3, Berkeley, CA 94720 USA.; Nogales, E (reprint author), Univ Calif Berkeley, Mol & Cell Biol Dept, Berkeley, CA 94720 USA. EM enogales@lbl.gov OI Diaz, J. Fernando/0000-0003-2743-3319 FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; NIH [GM51487]; Ministerio de Economia y Competitividad [BIO2013-42984-R]; Comunidad Autonoma de Madrid [S2010/BMD-2457 BIPEDD2] FX We thank Tom Houweling and Patricia Grob for computational and EM support, respectively; Sjors Scheres for valuable help on RELION; Frank Dimaio and Ray Wang for advice on Rosetta; and Rui Zhang for helpful comments on MT image analysis. We gratefully acknowledge 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, for providing computational resources. This work was funded by NIH grant GM51487 (K.H.D., E.N.) and grants BIO2013-42984-R from Ministerio de Economia y Competitividad and S2010/BMD-2457 BIPEDD2 from Comunidad Autonoma de Madrid (J.F.D.). The authors acknowledge the networking contribution by the COST Action CM1407 "Challenging organic syntheses inspired by nature - from natural products chemistry to drug discovery" and the COST action CM1470. E.N. is a Howard Hughes Medical Institute Investigator. NR 51 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 0022-2836 EI 1089-8638 J9 J MOL BIOL JI J. Mol. Biol. PD MAR 10 PY 2017 VL 429 IS 5 BP 633 EP 646 DI 10.1016/j.jmb.2017.01.001 PG 14 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EN4CO UT WOS:000395955600004 PM 28104363 ER PT J AU Balbekov, V AF Balbekov, V. TI Transverse mode coupling instability threshold with space charge and different wakefields SO PHYSICAL REVIEW ACCELERATORS AND BEAMS LA English DT Article AB Transverse mode coupling instability of a single bunch with space charge (SC) and a wakefield is considered within the framework of the boxcar model. Eigenfunctions of the bunch without a wake are used as a basis for the solution of the equations with the wakefield included. A dispersion equation for a constant wake is presented in the form of an infinite continued fraction and also as the recursive relation with an arbitrary number of basis functions. Realistic wakefields are considered as well including resistive wall, square, and oscillating wakes. It is shown that the transverse mode coupling instability threshold of the negative wake grows in absolute value when the SC tune shift increases. The threshold of the positive wake goes down at increasing the SC tune shift. The explanation is developed by an analysis of the bunch spectrum. C1 [Balbekov, V.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Balbekov, V (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM balbekov@fnal.gov FU Fermi Research Alliance, LLC [DE-AC02- 07CH11395]; United States Department of Energy FX Fermi National Accelerator Laboratory is operated by Fermi Research Alliance, LLC under Contract No. DE-AC02- 07CH11395 with the United States Department of Energy. NR 2 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 2469-9888 J9 PHYS REV ACCEL BEAMS JI Phys. Rev. Accel. Beams PD MAR 10 PY 2017 VL 20 IS 3 AR 034401 DI 10.1103/PhysRevAccelBeams.20.034401 PG 9 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EN5QA UT WOS:000396059400002 ER PT J AU O'Neal, KR Patete, JM Chen, P Nanavati, R Holinsworth, BS Smith, JM Marques, C Simonson, JW Aronson, MC McGill, SA Wong, SS Musfeldt, JL AF O'Neal, Kenneth R. Patete, Jonathan M. Chen, Peng Nanavati, Ruhani Holinsworth, Brian S. Smith, Jacqueline M. Marques, Carlos Simonson, Jack W. Aronson, Meigan C. McGill, Stephen A. Wong, Stanislaus S. Musfeldt, Janice L. TI Magnetochromic sensing and size-dependent collective excitations in iron oxide nanoparticles SO PHYSICAL REVIEW B LA English DT Article ID MAGNON-SIDE-BAND; MAGNETIC-PROPERTIES; HEMATITE NANOPARTICLES; BIFEO3 NANOPARTICLES; PHASE-TRANSITION; HIGH-PRESSURE; ALPHA-FE2O3; ABSORPTION; FIELD; SCATTERING AB We combine optical and magneto-optical spectroscopies with complementary vibrational and magnetic property measurements to reveal finite length scale effects in nanoscale alpha-Fe2O3. Analysis of the d-to-d on-site excitations uncovers enhanced color contrast at particle sizes below approximately 75 nm due to size-induced changes in spin-charge coupling that are suppressed again below the superparamagnetic limit. These findings provide a general strategy for amplifying magnetochromism in alpha-Fe2O3 and other iron-containing nanomaterials that may be useful for advanced sensing applications. We also unravel the size dependence of collective excitations in this iconic antiferromagnet. C1 [O'Neal, Kenneth R.; Chen, Peng; Holinsworth, Brian S.; Musfeldt, Janice L.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Patete, Jonathan M.; Nanavati, Ruhani; Smith, Jacqueline M.; Wong, Stanislaus S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Marques, Carlos; Aronson, Meigan C.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA. [Simonson, Jack W.] Farmingdale State Coll, Dept Phys, Farmingdale, NY 11735 USA. [Aronson, Meigan C.; Wong, Stanislaus S.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Div, Upton, NY 11973 USA. [McGill, Stephen A.] Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Musfeldt, Janice L.] Univ Tennessee, Dept Phys, Knoxville, TN 37996 USA. RP Musfeldt, JL (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Musfeldt, JL (reprint author), Univ Tennessee, Dept Phys, Knoxville, TN 37996 USA. EM musfeldt@utk.edu FU U.S. Department of Energy [DE-FG02-01ER45885, DE-SC-00112704]; National Science Foundation [NSFDMR-1157490]; State of Florida; Farmingdale State College FX This research is supported by the Materials Science Division, Office of Basic Energy Sciences, U.S. Department of Energy under Awards DE-FG02-01ER45885 (J.L.M., spectroscopy), DE-SC-00112704 (S.S.W., nanoparticle growth and characterization) and DE-SC-00112704 (M.C.A., magnetic properties). Parts of this work were conducted at the National High Magnetic Field Laboratory, which is supported by the National Science Foundation through NSFDMR-1157490 and the State of Florida. J.W.S. was supported by a Provost's Research Fellowship from Farmingdale State College. NR 61 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 MAR 10 PY 2017 VL 95 IS 12 AR 125416 DI 10.1103/PhysRevB.95.125416 PG 6 WC Physics, Condensed Matter SC Physics GA EN4YS UT WOS:000396013400006 ER PT J AU Bedlinskiy, I Kubarovsky, V Stoler, P Adhikari, KP Akbar, Z Pereira, SA Avakian, H Ball, J Baltzell, NA Battaglieri, M Batourine, V Biselli, AS Boiarinov, S Briscoe, WJ Burkert, VD Cao, T Carman, DS Celentano, A Chandavar, S Charles, G Ciullo, G Clark, L Colaneri, L Cole, PL 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 Garcon, M Gevorgyan, N Ghandilyan, Y Gilfoyle, GP Giovanetti, KL Girod, FX Gleason, C Golovatch, E Gothe, RW Griffioen, KA Guidal, M Guo, L Hafidi, K Hakobyan, H Hanretty, C Harrison, N Hattawy, M Hicks, K Hughes, SM Hyde, CE Ilieva, Y Ireland, DG Ishkhanov, BS Isupov, EL Jenkins, D Jiang, H Jo, HS Joo, K Joosten, S Keller, D Khachatryan, G Khachatryan, M Khandaker, M Kim, A Kim, W Klein, FJ Kuhn, SE Kuleshov, SV Lanza, L Lenisa, P Livingston, K MacGregor, IJD Markov, N McKinnon, B Meziani, ZE Mirazita, M Mokeev, V Montgomery, A Movsisyan, A Camacho, CM Nadel-Turonski, P Net, LA Ni, A Niccolai, S Niculescu, G Osipenko, M Ostrovidov, AI Paolone, M Paremuzyan, R Park, K Pasyuk, E Peng, P Phelps, W Pisano, S Pogorelko, O Price, JW Prok, Y Protopopescu, D Puckett, AJR Raue, BA Ripani, M Rizzo, A Rosner, G Rossi, P Roy, P Sabatie, F Saini, MS Salgado, C Schumacher, RA Sharabian, YG Skorodumina, I Smith, GD Sokhan, D Sparveris, N Stepanyan, S Strakovsky, II Strauch, S Taiuti, M Tian, Y Torayev, B Turisini, M Ungaro, M Voskanyan, H Voutier, E Walford, NK Watts, DP Wei, X Weinstein, LB Wood, MH Yurov, M Zachariou, N Zhang, J Zonta, I AF Bedlinskiy, I. Kubarovsky, V. Stoler, P. Adhikari, K. P. Akbar, Z. Pereira, S. Anefalos Avakian, H. Ball, J. Baltzell, N. A. Battaglieri, M. Batourine, V. Biselli, A. S. Boiarinov, S. Briscoe, W. J. Burkert, V. D. Cao, T. Carman, D. S. Celentano, A. Chandavar, S. Charles, G. Ciullo, G. Clark, L. Colaneri, L. Cole, P. L. 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. Garcon, M. Gevorgyan, N. Ghandilyan, Y. Gilfoyle, G. P. Giovanetti, K. L. Girod, F. X. Gleason, C. Golovatch, E. Gothe, R. W. Griffioen, K. A. Guidal, M. Guo, L. Hafidi, K. Hakobyan, H. Hanretty, C. Harrison, N. Hattawy, M. Hicks, K. Hughes, S. M. Hyde, C. E. Ilieva, Y. Ireland, D. G. Ishkhanov, B. S. Isupov, E. L. Jenkins, D. Jiang, H. Jo, H. S. Joo, K. Joosten, S. Keller, D. Khachatryan, G. Khachatryan, M. Khandaker, M. Kim, A. Kim, W. Klein, F. J. Kuhn, S. E. Kuleshov, S. V. Lanza, L. Lenisa, P. Livingston, K. MacGregor, I. J. D. Markov, N. McKinnon, B. Meziani, Z. E. Mirazita, M. Mokeev, V. Montgomery, A. Movsisyan, A. Camacho, C. Munoz Nadel-Turonski, P. Net, L. A. Ni, A. Niccolai, S. Niculescu, G. Osipenko, M. Ostrovidov, A. I. Paolone, M. Paremuzyan, R. Park, K. Pasyuk, E. Peng, P. Phelps, W. Pisano, S. Pogorelko, O. Price, J. W. Prok, Y. Protopopescu, D. Puckett, A. J. R. Raue, B. A. Ripani, M. Rizzo, A. Rosner, G. Rossi, P. Roy, P. Sabatie, F. Saini, M. S. Salgado, C. Schumacher, R. A. Sharabian, Y. G. Skorodumina, Iu. Smith, G. D. Sokhan, D. Sparveris, N. Stepanyan, S. Strakovsky, I. I. Strauch, S. Taiuti, M. Tian, Ye Torayev, B. Turisini, M. Ungaro, M. Voskanyan, H. Voutier, E. Walford, N. K. Watts, D. P. Wei, X. Weinstein, L. B. Wood, M. H. Yurov, M. Zachariou, N. Zhang, J. Zonta, I. CA CLAS Collaboration TI Exclusive eta electroproduction at W > 2 GeV with CLAS and transversity generalized parton distributions SO PHYSICAL REVIEW C LA English DT Article ID SCATTERING; SYSTEM AB The cross section of the exclusive eta electroproduction reaction ep -> e'p'eta was measured at Jefferson Laboratorywith a 5.75 GeV electron beam and the CLAS detector. Differential cross sections d(4) sigma/dtdQ(2) dx(B)d phi(eta) and structure functions sigma(U) = sigma(T) + epsilon sigma(L), sigma(TT), and sigma(LT), as functions of t, were obtained over a wide range of Q(2) and x(B). The eta structure functions are compared with those previously measured for pi(0) at the same kinematics. At low t, both pi(0) and eta are described reasonably well by generalized parton distributions (GPDs) in which chiral-odd transversity GPDs are dominant. The pi(0) and eta data, when taken together, can facilitate the flavor decomposition of the transversity GPDs. C1 [Hafidi, K.; Hattawy, M.] Argonne Natl Lab, Argonne, IL 60439 USA. 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. [Biselli, A. S.; Schumacher, R. A.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Klein, F. J.; Walford, N. K.] Catholic Univ Amer, Washington, DC 20064 USA. [Ball, J.; Garcon, M.; Girod, F. X.; 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.; Joo, K.; Kim, A.; Markov, N.; Puckett, A. J. R.; Ungaro, M.] Univ Connecticut, Storrs, CT 06269 USA. [Biselli, A. S.] Fairfield Univ, Fairfield, CT 06824 USA. [Guo, L.; Phelps, W.; Raue, B. A.] Florida Int Univ, Miami, FL 33199 USA. [Akbar, Z.; Crede, V.; Eugenio, P.; Ostrovidov, A. I.; Roy, P.; Saini, M. S.] Florida State Univ, Tallahassee, FL 32306 USA. [Taiuti, M.] Univ Genoa, I-16146 Genoa, Italy. [Briscoe, W. J.; Ilieva, Y.; Nadel-Turonski, P.; Strakovsky, I. I.; Strauch, S.] George 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.; Turisini, M.] Ist Nazl Fis Nucl, Sez Ferrara, I-44100 Ferrara, Italy. [Pereira, S. Anefalos; De Sanctis, E.; Mirazita, M.; Pisano, S.; Rossi, P.] Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy. [Battaglieri, M.; Celentano, A.; De Vita, R.; Fanchini, E.; Osipenko, M.; Ripani, 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. [Charles, G.; Dupre, R.; Guidal, M.; Jo, H. S.; Camacho, C. Munoz; Niccolai, S.; Voutier, E.] CNRS, IN2P3, Inst Phys Nucl, Orsay, France. [Charles, G.; Dupre, R.; Guidal, M.; Jo, H. S.; Camacho, C. Munoz; Niccolai, S.; Voutier, E.] Univ Paris 11, Orsay, France. [Bedlinskiy, I.; Kuleshov, S. V.; Pogorelko, O.] Inst Theoret & Expt Phys, Moscow 117218, Russia. [Giovanetti, K. L.; Niculescu, G.] James Madison Univ, Harrisonburg, VA 22807 USA. [Batourine, V.; Kim, W.; Ni, A.; Park, K.] Kyungpook Natl Univ, Taegu 702701, South Korea. [Adhikari, K. P.; El Fassi, L.] Mississippi State Univ, Mississippi State, MS 39762 USA. [Paremuzyan, R.] Univ New Hampshire, Durham, NH 03824 USA. [Khandaker, M.; Salgado, C.] Norfolk State Univ, Norfolk, VA 23504 USA. [Chandavar, S.; Hicks, K.] Ohio State Univ, Athens, OH 45701 USA. [Hyde, C. E.; Khachatryan, M.; Kuhn, S. E.; Prok, Y.; Torayev, B.; Weinstein, L. B.; Zhang, J.] Old Dominion Univ, Norfolk, VA 23529 USA. [Gilfoyle, G. P.] Univ Richmond, Richmond, VA 23173 USA. [Kubarovsky, V.; Stoler, P.] Rensselaer Polytech Inst, Troy, NY 12180 USA. [D'Angelo, A.; Rizzo, A.; Zonta, I.] Univ Roma Tor Vergata, I-00133 Rome, Italy. [Fedotov, G.; Golovatch, E.; Ishkhanov, B. S.; Isupov, E. L.; Mokeev, V.; Skorodumina, Iu.] Moscow MV Lomonosov State Univ, Skobeltsyn Inst Nucl Phys, Moscow 119234, Russia. [Baltzell, N. A.; Cao, T.; 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. [Joosten, S.; Meziani, Z. E.; Paolone, M.; Sparveris, N.] Temple Univ, Philadelphia, PA 19122 USA. [Kubarovsky, V.; Avakian, H.; Baltzell, N. A.; Batourine, V.; Boiarinov, S.; Burkert, V. D.; Carman, D. S.; Deur, A.; Elouadrhiri, L.; Girod, F. X.; Guo, L.; Hanretty, C.; Harrison, N.; Mokeev, V.; Nadel-Turonski, P.; Park, K.; Pasyuk, E.; Prok, Y.; Raue, B. A.; Rossi, P.; Sharabian, Y. G.; Stepanyan, S.; Ungaro, M.; Wei, X.; Zhang, J.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [El Alaoui, A.; Hakobyan, H.; Kuleshov, S. V.] Univ Tecn Federico Santa Maria, Casilla 110-V, Valparaiso, Chile. [Fleming, J. A.; Hughes, S. M.; Smith, G. D.; Watts, D. P.; Zachariou, N.] Univ Edinburgh, Edinburgh EH9 3JZ, Midlothian, Scotland. [Clark, L.; Ireland, D. G.; Livingston, K.; MacGregor, I. J. D.; McKinnon, B.; Montgomery, A.; Protopopescu, D.; Rosner, G.; Sokhan, D.] Univ Glasgow, Glasgow G12 8QQ, Lanark, Scotland. [Jenkins, D.] Virginia Tech, Blacksburg, VA 24061 USA. [Keller, D.; Peng, P.; Yurov, M.] Univ Virginia, Charlottesville, VA 22901 USA. [Fersch, R.; Griffioen, K. A.] Coll William & Mary, Williamsburg, VA 23187 USA. [Dashyan, N.; Gevorgyan, N.; Ghandilyan, Y.; Hakobyan, H.; Khachatryan, G.; Voskanyan, H.] Yerevan Phys Inst, Yerevan 375036, Armenia. [Taiuti, M.] Ist Nazl Fis Nucl, Sez Genova, I-16146 Genoa, Italy. RP Bedlinskiy, I (reprint author), Inst Theoret & Expt Phys, Moscow 117218, Russia. FU US Department of Energy (DOE); National Science Foundation (NSF); French Centre National de la Recherche Scientifique (CNRS); Commissariat a 1'Energie Atomique (CEA); French -American Cultural Exchange (FACE); Italian Istituto Nazionale di Fisica Nucleare (INFN); Chilean Comision Nacional de Investigacion Cientffica y Tecnologica (CONICYT); National Research Foundation of Korea; UK Science and Technology Facilities Council (STFC) FX We thank the staff of the Accelerator and Physics Divisions at Jefferson Laboratory for making the experiment possible. We also thank G. Goldstein, S. Goloskokov, P. Kroll, J. M. Laget, S. Liuti, and A. Radyushkin for many informative discussions, and clarifications of their work, and for making available the results of their calculations. This work was supported in part by the US Department of Energy (DOE) and National Science Foundation (NSF), the French Centre National de la Recherche Scientifique (CNRS) and Commissariat a 1'Energie Atomique (CEA), the French -American Cultural Exchange (FACE), the Italian Istituto Nazionale di Fisica Nucleare (INFN), the Chilean Comision Nacional de Investigacion Cientffica y Tecnologica (CONICYT), the National Research Foundation of Korea, and the UK Science and Technology Facilities Council (STFC). The Jefferson Science Associates (JSA) operates the Thomas Jefferson National Accelerator Facility for the United States Department of Energy under contract DE-AC05-06OR23177. NR 29 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 10 PY 2017 VL 95 IS 3 AR 035202 DI 10.1103/PhysRevC.95.035202 PG 16 WC Physics, Nuclear SC Physics GA EN5CF UT WOS:000396022500005 ER PT J AU Lovell, AE Nunes, FM Thompson, IJ AF Lovell, A. E. Nunes, F. M. Thompson, I. J. TI Three-body model for the two-neutron emission of Be-16 SO PHYSICAL REVIEW C LA English DT Article ID CORE EXCITATION; NUCLEI; HE-6 AB Background: While diproton emission was first theorized in 1960 and first measured in 2002, it was first observed only in 2012. The measurement of Be-14 in coincidence with two neutrons suggests that Be-16 does decay through the simultaneous emission of two strongly correlated neutrons. Purpose: In this work, we construct a full three-body model of Be-16 (as Be-14 + n + n) in order to investigate its configuration in the continuum and, in particular, the structure of its ground state. Method: In order to describe the three-body system, effective n-Be-14 potentials were constructed, constrained by the experimental information on Be-15. The hyperspherical R-matrix method was used to solve the three-body scattering problem, and the resonance energy of Be-16 was extracted from a phase-shift analysis. Results: In order to reproduce the experimental resonance energy of Be-16 within this three-body model, a three-body interaction was needed. For extracting the width of the ground state of Be-16, we use the full width at half maximum of the derivative of the three-body eigenphase shifts and the width of the three-body elastic scattering cross section. Conclusions: Our results confirm a dineutron structure for Be-16, dependent on the internal structure of the subsystem Be-15. 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. [Thompson, I. J.] Lawrence Livermore Natl Lab, L-414, Livermore, CA 94551 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 [PHY1403906, PHY-1520929]; US Department of Energy through NNSA [DE-FG52-08NA28552]; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC5207NA27344] FX This work was supported by the Stewardship Science Graduate Fellowship program under Grant No. DE-NA0002135 and by the National Science Foundation under Grants No. PHY1403906 and No. PHY-1520929. This work was performed under the auspices of the US Department of Energy through NNSA Contract No. DE-FG52-08NA28552 and under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC5207NA27344. 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 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD MAR 10 PY 2017 VL 95 IS 3 AR 034605 DI 10.1103/PhysRevC.95.034605 PG 9 WC Physics, Nuclear SC Physics GA EN5CF UT WOS:000396022500003 ER PT J AU Jarzynski, C Deffner, S Patra, A Subasi, Y AF Jarzynski, Christopher Deffner, Sebastian Patra, Ayoti Subasi, Yigit TI Fast forward to the classical adiabatic invariant SO PHYSICAL REVIEW E LA English DT Article AB We show how the classical action, an adiabatic invariant, can be preserved under nonadiabatic conditions. Specifically, for a time-dependent Hamiltonian H = p(2)/2m + U(q, t) in one degree of freedom, and for an arbitrary choice of action I-0, we construct a so-called fast-forward potential energy function V-FF(q, t) that, when added to H, guides all trajectories with initial action I-0 to end with the same value of action. We use this result to construct a local dynamical invariant J(q, p, t) whose value remains constant along these trajectories. We illustrate our results with numerical simulations. Finally, we sketch how our classical results may be used to design approximate quantum shortcuts to adiabaticity. C1 [Jarzynski, Christopher] Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA. [Jarzynski, Christopher; Subasi, Yigit] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. [Jarzynski, Christopher; Patra, Ayoti] Univ Maryland, Dept Phys, College Pk, MD 20742 USA. [Deffner, Sebastian; Subasi, Yigit] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Deffner, Sebastian] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Deffner, Sebastian] Univ Maryland Baltimore Cty, Dept Phys, Baltimore, MD 21250 USA. RP Jarzynski, C (reprint author), Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA.; Jarzynski, C (reprint author), Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA.; Jarzynski, C (reprint author), Univ Maryland, Dept Phys, College Pk, MD 20742 USA. OI Deffner, Sebastian/0000-0003-0504-6932 FU US National Science Foundation [DMR-1506969]; US Department of Energy through a LANL Directors Funded Fellowship; U.S.Army Research Office [W911NF-13-1-0390]; U.S.Army Research Laboratory FX We acknowledge financial support from the US National Science Foundation under Grant No. DMR-1506969 (C. J.), the US Department of Energy through a LANL Directors Funded Fellowship (S.D.), and from the U.S.Army Research Laboratory and the U. S. Army Research Office under Contract No. W911NF-13-1-0390 (A.P.,Y.S.). NR 23 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 2470-0045 EI 2470-0053 J9 PHYS REV E JI Phys. Rev. E PD MAR 10 PY 2017 VL 95 IS 3 BP 1 EP 7 DI 10.1103/PhysRevE.95.032122 PG 7 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA EN5JK UT WOS:000396041300001 ER PT J AU Geng, GQ Myers, RJ Li, JQ Maboudian, R Carraro, C Shapiro, DA Monteiro, PJM AF Geng, Guoqing Myers, Rupert J. Li, Jiaqi Maboudian, Roya Carraro, Carlo Shapiro, David A. Monteiro, Paulo J. M. TI Aluminum-induced dreierketten chain cross-links increase the mechanical properties of nanocrystalline calcium aluminosilicate hydrate SO SCIENTIFIC REPORTS LA English DT Article ID C-S-H; X-RAY-DIFFRACTION; ROMAN SEAWATER CONCRETE; OD CHARACTER; CRYSTAL-STRUCTURE; AL-TOBERMORITE; REAL STRUCTURE; GELS; MODEL; ANGSTROM AB The incorporation of Al and increased curing temperature promotes the crystallization and cross-linking of calcium (alumino) silicate hydrate (C-(A-)S-H), which is the primary binding phase in most contemporary concrete materials. However, the influence of Al-induced structural changes on the mechanical properties at atomistic scale is not well understood. Herein, synchrotron radiation-based high-pressure X-ray diffraction is used to quantify the influence of dreierketten chain cross-linking on the anisotropic mechanical behavior of C-(A-)S-H. We show that the ab-planar stiffness is independent of dreierketten chain defects, e.g. vacancies in bridging tetrahedra sites and Al for Si substitution. The c-axis of non-cross-linked C-(A-)S-H is more deformable due to the softer interlayer opening but stiffens with decreased spacing and/or increased zeolitic water and Ca2+ of the interlayer. Dreierketten chain cross-links act as 'columns' to resist compression, thus increasing the bulk modulus of C-(A-)S-H. We provide the first experimental evidence on the influence of the Al-induced atomistic configurational change on the mechanical properties of C-(A-)S-H. Our work advances the fundamental knowledge of C-(A-)S-H on the lowest level of its hierarchical structure, and thus can impact the way that innovative C-(A-)S-H-based cementitious materials are developed using a 'bottom-up' approach. C1 [Geng, Guoqing; Myers, Rupert J.; Li, Jiaqi; Monteiro, Paulo J. M.] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. [Myers, Rupert J.] Yale Univ, Sch Forestry Environm Studies, New Haven, CT 06511 USA. [Maboudian, Roya; Carraro, Carlo] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Shapiro, David A.; Monteiro, Paulo J. M.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Geng, GQ; Monteiro, PJM (reprint author), Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA.; Monteiro, PJM (reprint author), Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. EM guoqinggeng1989@gmail.com; monteiro@berkeley.edu OI Myers, Rupert/0000-0001-6097-2088 FU US National Science Foundation under the SusChEM Program [DMR-1410557]; Republic of Singapore's National Research Foundation; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Chinese Scholarship Council [201206090127] FX The authors acknowledge Emilie L'Hopital and Barbara Lothenbach for providing the C-(A-)S-H samples that were synthesized by Rupert J. Myers with their support at the Laboratory for Concrete & Construction Chemistry (EMPA). M. Kunz, E. Zepeda-Alarcon, T.J. Smart, H.R. Wenk and J. Yan are thanked for technical assistance with the HP-XRD experiments and analyses. This research is funded by the US National Science Foundation under the SusChEM Program, grant #DMR-1410557. This work is further supported by the Republic of Singapore's National Research Foundation through a grant to the Berkeley Education Alliance for Research in Singapore (BEARS) for the Singapore-Berkeley Building Efficiency and Sustainability in the Tropics (SinBerBEST) Program. 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. Guoqing Geng acknowledges additional support through the Chinese Scholarship Council (file No. 201206090127). NR 52 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 MAR 10 PY 2017 VL 7 AR 44032 DI 10.1038/srep44032 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN3DF UT WOS:000395888500001 PM 28281635 ER PT J AU Wang, HT Marshall, CW Cheng, MY Xu, HJ Li, H Yang, XR Zheng, TL AF Wang, Haitao Marshall, Christopher W. Cheng, Minying Xu, Huijuan Li, Hu Yang, Xiaoru Zheng, Tianling TI Changes in land use driven by urbanization impact nitrogen cycling and the microbial community composition in soils SO SCIENTIFIC REPORTS LA English DT Article ID NITRIFIER DENITRIFICATION; AMMONIA-OXIDATION; UNITED-STATES; CARBON FLUXES; HOME LAWNS; URBAN; OXIDE; DIVERSITY; GRASSLAND; N2O AB Transition of populations from rural to urban living causes landscape changes and alters the functionality of soil ecosystems. It is unclear how this urbanization disturbs the microbial ecology of soils and how the disruption influences nitrogen cycling. In this study, microbial communities in turfgrass-grown soils from urban and suburban areas around Xiamen City were compared to microbial communities in the soils from rural farmlands. The potential N2O emissions, potential denitrification activity, and abundances of denitrifiers were higher in the rural farmland soils compared with the turfgrass soils. Ammonia oxidizing archaea (AOA) were more abundant than ammonia oxidizing bacteria (AOB) in turfgrass soils. Within turfgrass soils, the potential nitrification activities and AOA abundances were higher in the urban than in the suburban soils. These results indicate a more pivotal role of AOA in nitrification, especially in urban soils. Microbial community composition was distinctly grouped along urbanization categories (urban, suburban, and rural) classified according to the population density, which can in part be attributed to the differences in soil properties. These observed changes could potentially have a broader impact on soil nutrient availability and greenhouse gas emissions. C1 [Wang, Haitao; Zheng, Tianling] Xiamen Univ, Sch Life Sci, Key Lab Minist Educ Coastal & Wetland Ecosyst, Xiamen 361102, Peoples R China. [Wang, Haitao; Xu, Huijuan; Li, Hu; Yang, Xiaoru] Chinese Acad Sci, Inst Urban Environm, Key Lab Urban Environm & Hlth, Xiamen 361021, Peoples R China. [Marshall, Christopher W.] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA. [Marshall, Christopher W.] Univ Chicago, Dept Surg, Chicago, IL 60637 USA. [Cheng, Minying] South China Univ Technol, Sch Architecture, Guangzhou 510641, Peoples R China. RP Zheng, TL (reprint author), Xiamen Univ, Sch Life Sci, Key Lab Minist Educ Coastal & Wetland Ecosyst, Xiamen 361102, Peoples R China.; Yang, XR (reprint author), Chinese Acad Sci, Inst Urban Environm, Key Lab Urban Environm & Hlth, Xiamen 361021, Peoples R China. EM xryang@iue.ac.cn; wshwzh@xmu.edu.cn FU Strategic Priority Research Program of Chinese Academy of Sciences [XDB15020302]; National Natural Science Foundation of China [41430858, 41571130063]; International Science & Technology Cooperation Program of China [2011DFB91710] FX This work was supported by the Strategic Priority Research Program of Chinese Academy of Sciences (XDB15020302), the National Natural Science Foundation of China (41430858 & 41571130063), and the International Science & Technology Cooperation Program of China (2011DFB91710). We thank Dr. Tao Lin and Dr. Guoqin Zhang from Institute of Urban Environment, Chinese Academy of Sciences for providing the land-use data of Xiamen City. 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD MAR 10 PY 2017 VL 7 AR 44049 DI 10.1038/srep44049 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN3BL UT WOS:000395883900001 PM 28281565 ER PT J AU Oh, K Kang, TJ Park, S Tucker, MC Weber, AZ Ju, H AF Oh, Kyeongmin Kang, Tae June Park, Sungjin Tucker, Michael C. Weber, Adam Z. Ju, Hyunchul TI Effect of flow-field structure on discharging and charging behavior of hydrogen/bromine redox flow batteries SO ELECTROCHIMICA ACTA LA English DT Article DE Hydrogen bromine redox flow batteries; Numerical simulation; Flow mode; Convection; Bromide ID SCALE ENERGY-STORAGE; FUEL-CELLS; OPTIMIZATION; PERFORMANCE; TRANSPORT; MEMBRANES; NAFION AB Designing and optimizing the flow-field structure for the liquid phase Br-2/HBr electrolyte solution of H-2/Br-2 redox flow batteries (RFBs) is important for improving cell performance. In this study, two electrolyte flow modes, i.e. the flow-by and flow-through modes, are simulated by using a threedimensional H-2/Br-2 RFB model. The model is first applied to real-scale H-2/Br-2 cell geometries and then validated against the experimental polarization curves acquired using the two different flow modes. The model predictions cdmpare well with the experimental data and further highlight the advantages of using the flow-through mode relative to the flow-by mode. Detailed multi-dimensional contours of the electrolyte flow velocity and key species distributions reveal that more uniform diffusion and stronger convective transport are achieved by using the flow-through mode, which alleviates the ohmic loss associated with charge transport in the Br-2 electrode. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Oh, Kyeongmin; Kang, Tae June; Ju, Hyunchul] Inha Univ, Dept Mech Engn, WCSL Green Battery Lab, 100 Inha Ro, Incheon 22212, South Korea. [Park, Sungjin] Inha Univ, Dept Chem & Chem Engn, WCSL Green Battery Lab, 100 Inha Ro, Incheon 22212, South Korea. [Tucker, Michael C.; Weber, Adam Z.] Lawrence Berkeley Natl Lab, Energy Convers Grp, Energy Technol Area, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Ju, H (reprint author), Inha Univ, Dept Mech Engn, WCSL Green Battery Lab, 100 Inha Ro, Incheon 22212, South Korea. EM hcju@inha.ac.kr FU WCSL(World Class Smart Lab) FX This work was financially supported by WCSL(World Class Smart Lab) research grant directed by INHA UNIVERSITY. NR 20 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 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD MAR 10 PY 2017 VL 230 BP 160 EP 173 DI 10.1016/j.electacta.2017.01.125 PG 14 WC Electrochemistry SC Electrochemistry GA EM8ZG UT WOS:000395599900018 ER PT J AU Hu, XX Koyanagi, T Katoh, Y Wirth, BD AF Hu, Xunxiang Koyanagi, Takaaki Katoh, Yutai Wirth, Brian D. TI Positron annihilation spectroscopy investigation of vacancy defects in neutron-irradiated 3C-SiC SO PHYSICAL REVIEW B LA English DT Article ID ELECTRON-SPIN-RESONANCE; SILICON-CARBIDE; LIFETIME; IDENTIFICATION; COMPOSITES; CERAMICS; CARBON AB Positron annihilation spectroscopy characterization results for neutron-irradiated 3C-SiC are described here, with a specific focus on explaining the size and character of vacancy clusters as a complement to the current understanding of the neutron irradiation response of 3C-SiC. Positron annihilation lifetime spectroscopy was used to capture the irradiation temperature and dose dependence of vacancy defects in 3C-SiC following neutron irradiation from 0.01 to 31 dpa in the temperature range from 380 degrees C to 790 degrees C. The neutral and negatively charged vacancy clusters were identified and quantified. The results suggest that the vacancy defects that were measured by positron annihilation spectroscopy technique contribute very little to the transient swelling of SiC. In addition, coincidence Doppler broadening measurement was used to investigate the chemical identity surrounding the positron trapping sites. It was found that silicon vacancy-related defects dominate in the studied materials and the production of the antisite defect C-Si may result in an increase in the probability of positron annihilation with silicon core electrons. C1 [Hu, Xunxiang; Koyanagi, Takaaki; Katoh, Yutai; Wirth, Brian D.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Wirth, Brian D.] Univ Tennessee, Knoxville, TN 37996 USA. RP Hu, XX (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. FU Laboratory Directed RD funds at ORNL; US Department of Energy Office of Fusion Energy Science [DE-AC05-00OR22725]; UT-Battelle LLC; University of Tennessee, Knoxville [DOE-DE-SC0006661] FX The work presented in this paper was partially supported by Laboratory Directed R&D funds at ORNL. The research was also sponsored by the US Department of Energy Office of Fusion Energy Science under Grant No. DE-AC05-00OR22725 with UT-Battelle LLC, and Grant No. DOE-DE-SC0006661 with the University of Tennessee, Knoxville. A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by ORNL. NR 42 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 MAR 10 PY 2017 VL 95 IS 10 AR 104103 DI 10.1103/PhysRevB.95.104103 PG 11 WC Physics, Condensed Matter SC Physics GA EN4UK UT WOS:000396002200002 ER PT J AU Bar-Shalom, S Soni, A AF Bar-Shalom, Shaouly Soni, Amarjit TI Chiral heavy fermions in a two Higgs doublet model: 750 GeV resonance or not SO PHYSICS LETTERS B LA English DT Article ID ELECTROWEAK SYMMETRY-BREAKING; 4TH GENERATION; DIPHOTON EXCESS; STANDARD MODEL; CP VIOLATION; LHC; QUARK; BOSON; SECTOR; TEV AB We revisit models where a heavy chiral 4th generation doublet of fermions is embedded in a class of two Higgs doublets models (2HDM) with a discrete Z(2) symmetry, which couples the "heavy" scalar doublet only to the 4th generation fermions and the "light" one to the Standard Model (SM) fermions - the so-called 4G2HDM introduced by us several years ago. We study the constraints imposed on the 4G2HDM from direct searches of heavy fermions, from precision electroweak data (PEWD) and from the measured production and decay signals of the 125 GeV scalar, which in the 4G2HDM corresponds to the lightest CP-even scalar h. We then show that the recently reported excess in the gamma gamma spectrum around 750 GeV can be accommodated by the heavy CP-even scalar of the 4G2HDM, H, resulting in a unique choice of parameter space: negligible mixing (sin alpha less than or similar to O(10(-3))) between the two CP-even scalars h, Hand heavy 4th generation quark and lepton masses m(t '), m(b ') less than or similar to 400 GeV and m(upsilon'), m(tau ') greater than or similar to 900 GeV, respectively. Whether or not the 750 Ge gamma gamma resonance is confirmed, interesting phenomenology emerges in q ' - Higgs systems (q' = t', b'), that can be searched for at the LHC. For example, the heavy scalar states of the model, S= H, A, H+, may have BR(S -> (q) over bar' q') similar to O(1), giving rise to observable (q) over bar 'q' signals on resonance, followed by the flavor changing q' decays t'-> uh(u = u, c) and/or b'-> dh(d = d, s, b). This leads to rather distinct signatures, with or without charged leptons, of the form (q) over bar' q'->(nj + mb + lW)(S) (j and b being light and b-quark jets, respectively), with n + m + l = 6-8 and unique kinematic features. These high jet-multiplicity signals appear to be very challenging and may need new search strategies for detection of such heavy chiral quarks. It is also shown that the flavor structure of the 4G2HDM can easily accommodate the interesting recent indications of a percent-level branching ratio in the lepton-flavor-violating (LFV) decay h -> tau mu of the 125 GeV Higgs, if it is experimentally confirmed. (C) 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license C1 [Bar-Shalom, Shaouly] Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel. [Soni, Amarjit] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. RP Bar-Shalom, S (reprint author), Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel. EM shaouly@physics.technion.ac.il; adlersoni@gmail.com FU US DOE [DESC0012704] FX We thank Pier Paolo Giardino for useful conversations. The work of AS was supported in part by the US DOE contract #DESC0012704. NR 116 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0370-2693 EI 1873-2445 J9 PHYS LETT B JI Phys. Lett. B PD MAR 10 PY 2017 VL 766 BP 1 EP 10 DI 10.1016/j.physletb.2016.12.046 PG 10 WC Astronomy & Astrophysics; Physics, Nuclear; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EO1DP UT WOS:000396438300001 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 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 Belmont, R Belmont-Moreno, E Beltran, LGE Belyaev, V Bencedi, G Beole, S Berceanu, I 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 Boggild, H 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 Breitner, T Broker, TA Browning, TA Broz, M Brucken, EJ Bruna, E Bruno, GE Budnikov, D Buesching, H Bufalino, S Buitron, SAI Buncic, P Busch, O Buthelezi, Z Butt, JB Buxton, JT Cabala, J Caffarri, D Cai, X Caines, H Diaz, LC 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 Chattopadhyay, S Chattopadhyay, S Chauvin, A Chelnokov, V Cherney, M Cheshkov, C Cheynis, B Barroso, VC Chinellato, DD Cho, S Chochula, P Choi, K Chojnacki, M Choudhury, S Christakoglou, P Christensen, CH Christiansen, P Chujo, T Chung, SU Cicalo, C Cifarelli, L Cindolo, F Cleymans, J Colamaria, F Colella, D Collu, A Colocci, M Balbastre, GC del Valle, ZC Connors, ME Contreras, JG Cormier, TM Morales, YC Maldonado, IC Cortese, P Cosentino, MR Costa, F Crkovska, J Crochet, P Albino, RC Cuautle, E Cunqueiro, L Dahms, T Dainese, A Danisch, MC Danu, A Das, D Das, I Das, S Dash, A Dash, S De, S De Caro, A de Cataldo, G de Conti, C de Cuveland, J De Falco, A De Gruttola, D De Marco, N De Pasquale, S De Souza, RD Deisting, A Deloff, A Deplano, C Dhankher, P Di Bari, D Di Mauro, A Di Nezza, P Di Ruzza, B Corchero, MAD Dietel, T Dillenseger, P Divia, R Djuvsland, O Dobrin, A Gimenez, DD Donigus, B Dordic, O Drozhzhova, T Dubey, AK Dubla, A Ducroux, L Dupieux, P Ehlers, RJ Elia, D Endress, E Engel, H Epple, E Erazmus, B Erdemir, I Erhardt, F Espagnon, B Estienne, M Esumi, S Eulisse, G Eum, J Evans, D Evdokimov, S Eyyubova, G Fabbietti, L Fabris, D Faivre, J Fantoni, A Fasel, M Feldkamp, L Feliciello, A Feofilov, G Ferencei, J Tellez, AF Ferreiro, EG Ferretti, A Festanti, A Feuillard, VJG Figiel, J Figueredo, MAS Filchagin, S Finogeev, D Fionda, FM Fiore, EM Floris, M Foertsch, S Foka, P Fokin, S Fragiacomo, E Francescon, A Francisco, A Frankenfeld, U Fronze, GG Fuchs, U Furget, C Furs, A Girard, MF Gaardhoje, JJ Gagliardi, M Gago, AM Gajdosova, K Gallio, M Galvan, CD Gangadharan, DR Ganoti, P Gao, C Garabatos, C Garcia-Solis, E Garg, K Gargiulo, C Gasik, P Gauger, EF Germain, M Gheata, M Ghosh, P Ghosh, SK Gianotti, P Giubellino, P Giubilato, P Gladysz-Dziadus, E Glassel, P Coral, DMG Ramirez, AG Gonzalez, AS Gonzalez, V Gonzalez-Zamora, P Gorbunov, S Gorlich, L Gotovac, S Grabski, V Grachov, OA Graczykowski, LK Graham, KL Grelli, A Grigoras, A Grigoras, C Grigoriev, V Grigoryan, A Grigoryan, S Grinyov, B Grion, N Gronefeld, JM Grosse-Oetringhaus, JF Grosso, R Gruber, L Guber, F Guernane, R Guerzoni, B Gulbrandsen, K Gunji, T Gupta, A Gupta, R Guzman, IB Haake, R Hadjidakis, C Haiduc, M Hamagaki, H Hamar, G Hamon, JC Harris, JW Harton, A Hatzifotiadou, D Hayashi, S Heckel, ST Hellbar, E Helstrup, H Herghelegiu, A Corral, GH Herrmann, F Hess, BA Hetland, KF Hillemanns, H Hippolyte, B Horak, D Hosokawa, R Hristov, P Hughes, C Humanic, TJ Hussain, N Hussain, T Hutter, D Hwang, DS Ilkaev, R Inaba, M Incani, E Ippolitov, M Irfan, M Isakov, V Ivanov, M Ivanov, V Izucheev, V Jacak, B Jacazio, N Jacobs, PM Jadhav, MB Jadlovska, S Jadlovsky, J Jahnke, C Jakubowska, J Janik, MA Jayarathna, PHSY Jena, C Jena, S Bustamante, RTJ Jones, PG Jung, H Jusko, A Kalinak, P Kalweit, A Kang, JH Kaplin, V Kar, S Uysal, AK Karavichev, O Karavicheva, T Karayan, L Karpechev, E Kebschull, U Keidel, R Keijdener, DLD Keil, M Khan, MM Khan, P Khan, SA Khanzadeev, A Kharlov, Y Khatun, A Kileng, B Kim, DW Kim, DJ Kim, D Kim, H Kim, JS Kim, J Kim, M Kim, M Kim, S Kim, T Kirsch, S Kisel, I Kiselev, S Kisiel, A Kiss, G Klay, JL Klein, C Klein, J Klein-Bosing, C Klewin, S Kluge, A Knichel, ML Knospe, AG Kobdaj, C Kofarago, M Kollegger, T Kolojvari, A Kondratiev, V Kondratyeva, N Kondratyuk, E Konevskikh, A Kopcik, M Kour, M Kouzinopoulos, C Kovalenko, O Kovalenko, V Kowalski, M Meethaleveedu, GK Kralik, I Kravcakova, A Krivda, M Krizek, F Kryshen, E Krzewicki, M Kubera, AM Kucera, V Kuhn, C Kuijer, PG Kumar, A Kumar, J Kumar, L Kumar, S Kurashvili, P Kurepin, A Kurepin, AB Kuryakin, A Kweon, MJ Kwon, Y La Pointe, SL La Rocca, P de Guevara, PL Fernandes, CL Lakomov, I Langoy, R Lapidus, K Lara, C Lardeux, A Lattuca, A Laudi, E Lea, R Leardini, L Lee, S Lehas, F Lehner, S Lemmon, RC Lenti, V Leogrande, E Monzon, IL Vargas, HL Leoncino, M Levai, P Li, S Li, X Lien, J Lietava, R Lindal, S Lindenstruth, V Lippmann, C Lisa, MA Ljunggren, HM Lodato, DF Loenne, PI Loginov, V Loizides, C Lopez, X Torres, EL Lowe, A Luettig, P Lunardon, M Luparello, G Lupi, M Lutz, TH Maevskaya, A Mager, M Mahajan, S Mahmood, SM Maire, A Majka, RD Malaev, M Cervantes, IM Malinina, L Mal'Kevich, D Malzacher, P Mamonov, A Manko, V Manso, F Manzari, V Mao, Y Marchisone, M Mares, J Margagliotti, GV Margotti, A Margutti, J Marin, A Markert, C Marquard, M Martin, NA Martinengo, P Martinez, MI Garcia, GM Pedreira, MM Mas, A Masciocchi, S Masera, M Masoni, A Mastroserio, A Matyja, A Mayer, C Mazer, J Mazzilli, M Mazzoni, MA Meddi, F Melikyan, Y Menchaca-Rocha, A Meninno, E Perez, JM Meres, M Mhlanga, S Miake, Y Mieskolainen, MM Mikhaylov, K Milano, L Milosevic, J Mischke, A Mishra, AN Mishra, T Miskowiec, D Mitra, J Mitu, CM Mohammadi, N Mohanty, B Molnar, L Zetina, LM Montes, E De Godoy, DAM Moreno, LAP Moretto, S Morreale, A Morsch, A Muccifora, V Mudnic, E Muhlheim, D Muhuri, S Mukherjee, M Mulligan, JD Munhoz, MG Munning, K Munzer, RH Murakami, H Murray, S Musa, L Musinsky, J Naik, B Nair, R Nandi, BK Nania, R Nappi, E Naru, MU da Luz, HN Nattrass, C Navarro, SR Nayak, K Nayak, R Nayak, TK Nazarenko, S Nedosekin, A De Oliveira, RAN Nellen, L Ng, F Nicassio, M Niculescu, M Niedziela, J Nielsen, BS Nikolaev, S Nikulin, S Nikulin, V Noferini, F Nomokonov, P Nooren, G Noris, JCC Norman, J Nyanin, A Nystrand, J Oeschler, H Oh, S Oh, SK Ohlson, A Okatan, A Okubo, T Olah, L Oleniacz, J Da Silva, ACO Oliver, MH Onderwaater, J Oppedisano, C Orava, R Oravec, M Velasquez, AO Oskarsson, A Otwinowski, J Oyama, K Ozdemir, M Pachmayer, Y Pagano, D Pagano, P Paic, G Pal, SK Palni, P Pan, J Pandey, AK Papikyan, V Pappalardo, GS Pareek, P Park, J Park, WJ Parmar, S Passfeld, A Paticchio, V Patra, RN Paul, B Pei, H Peitzmann, T Peng, X Da Costa, HP Peresunko, D Lezama, EP Peskov, V Pestov, Y Petracek, V Petrov, V Petrovici, M Petta, C Piano, S Pikna, M Pillot, P Pimentel, LODL Pinazza, O Pinsky, L Piyarathna, DB Ploskon, M 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Zhu, J. Zichichi, A. Zimmermann, A. Zimmermann, M. B. Zinovjev, G. Zyzak, M. CA ALICE Collaboration TI J/Psi suppression at forward rapidity in Pb-Pb collisions at root s(NN)=5.02 TeV SO PHYSICS LETTERS B LA English DT Article ID QUARK-GLUON PLASMA; PP COLLISIONS; NUCLEUS COLLISIONS; ROOT-S=7 TEV; LHC; COLLABORATION; PERSPECTIVE; CHARMONIA; COMOVERS AB The inclusive J/Psi production has been studied in Pb-Pb and pp collisions at the centre-of-mass energy per nucleon pair root sNN= 5.02TeV, using the ALICE detector at the CERN LHC. The J/Psi meson is reconstructed, in the centre-of-mass rapidity interval 2.5 < y < 4and in the transverse- momentum range p(T)< 12GeV/c, via its decay to a muon pair. In this Letter, we present results on the inclusive J/Psi cross section in pp collisions at root s= 5.02TeV and on the nuclear modification factor R-AA. The latter is presented as a function of the centrality of the collision and, for central collisions, as a function of the transverse momentum p(T) of the J/Psi. The measured R-AA values indicate a suppression of the J/Psi in nuclear collisions and are then compared to our previous results obtained in Pb-Pb collisions at root sNN= 2.76TeV. The ratio of the R-AA values at the two energies is also computed and compared to calculations of statistical and dynamical models. The numerical value of the ratio for central events (0-10% centrality) is 1.17 +/- 0.04( stat)+/- 0.20(syst). In central events, as a function of p(T), a slight increase of R-AA with collision energy is visible in the region 2 < p(T)< 6GeV/c. Theoretical calculations qualitatively describe the measurements, within uncertainties. (C) 2017 The Author. Published by Elsevier B.V. C1 [Grigoras, A.; Papikyan, V.] Yerevan Phys Inst Fdn, 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. C.; Rodriguez Cahuantzi, M.; Tejeda Munoz, G.; Vargas, A.; Vergara Limon, S.; Tello, A. Villatoro] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Alkin, A.; Chelnokov, V.; Grinyov, B.; Senyukov, S.; Shadura, O.; Trubnikov, V.; Yurchenko, V.; Zinovjev, G.] Bogolyubov Inst Theoret Phys, Kiev, Ukraine. [Biswas, R.; Biswas, S.; Das, S.; Ghosh, S. K.; Prasad, S. K.; Raha, S.] Bose Inst, Dept Phys, Kolkata, India. [Biswas, R.; Biswas, S.; Das, S.; Ghosh, S. K.; Prasad, S. K.; Raha, S.] Bose Inst, Ctr Astroparticle Phys & Space Sci, Kolkata, India. [Pestov, Y.] Budker Inst Nucl Phys, Novosibirsk, Russia. [Klay, J. L.] Calif Polytech State Univ San Luis Obispo, San Luis Obispo, CA 93407 USA. [An, M.; Bartalini, P.; Cai, X.; Gao, C.; Li, S.; Mao, Y.; Palni, P.; Pei, H.; Peng, X.; Ren, X.; Shou, Q.; Song, Z.; Wang, M.; Yang, P.; Yin, Z.; Zhang, H.; Zhang, X.; Zhang, Y.; Zhang, Z.; Zhou, D.; Zhu, H.; Zhu, J.] Cent China Normal Univ, Wuhan, Peoples R China. [Vernet, R.] IN2P3, Ctr Calcul, Lyon, France. [Sanchez, C. Ceballos; Lopez Torres, E.; Shtejer, K.] Ctr Aplicac Tecnol & Desarrollo Nucl CEADEN, Havana, Cuba. [Corchero, M. A. Diaz; Gonzalez, V.; Gonzalez-Zamora, P.; Montes, E.; Rubio Montero, A. J.; Serradilla, E.] CIEMAT, Madrid, Spain. [Cruz Albino, R.; Corral, G. Herrera; Ladron de Guevara, P.; Montano Zetina, L.] CINVESTAV, Mexico City, DF, Mexico. [Cruz Albino, R.; Corral, G. Herrera; Ladron de Guevara, P.; Montano Zetina, L.] CINVESTAV, Merida, Mexico. [Alici, A.; Carnesecchi, F.; Cifarelli, L.; De Gruttola, D.; Noferini, F.; Zichichi, A.] Ctr Fermi, Museo Stor Fis, Rome, Italy. [Alici, A.; Carnesecchi, F.; Cifarelli, L.; De Gruttola, D.; Noferini, F.; Zichichi, A.] Ctr Studi & Ric Enrico Fermi, Rome, Italy. [Garcia-Solis, E.; Harton, A.] Chicago State Univ, Chicago, IL USA. [Li, X.] China Inst Atom Energy, Beijing, Peoples R China. [Baldisseri, A.; Borel, H.; Castellanos, J. Castillo; Charvet, J. L.; Feuillard, V. J. G.; Lardeux, A.; Da Costa, H. Pereira; Rakotozafindrabe, A.] IRFU, Commiss Energ Atom, Saclay, France. [Butt, J. B.; Naru, M. U.; Suleymanov, M.; Tabassam, U.; Zaman, A.] COMSATS Inst Informat Technol, Islamabad, Pakistan. [Ferreiro, E. G.] Univ Santiago de Compostela, Dept Fis Particulas, Santiago De Compostela, Spain. [Ferreiro, E. G.] Univ Santiago de Compostela, IGFAE, Santiago De Compostela, Spain. [Ahmad, S.; Azmi, M. D.; Hussain, T.; Irfan, M.; Khan, M. Mohisin; Khatun, A.; Tariq, M.] Aligarh Muslim Univ, Dept Phys, Aligarh, Uttar Pradesh, India. [Buxton, J. T.; Humanic, T. J.; Kubera, A. M.; Lisa, M. A.; Salzwedel, J.] Ohio State Univ, Dept Phys, 174 W 18th Ave, Columbus, OH 43210 USA. [Hwang, D. S.; Kim, S.] Sejong Univ, Dept Phys, Seoul, South Korea. [Arsene, I. C.; Batzing, P. C.; Dordic, O.; Lindal, S.; Mahmood, S. M.; Milosevic, J.; Qvigstad, H.; Richter, M.; Roed, K.; Skaali, T. B.; Tveter, T. S.; Wikne, J.; Zhao, C.] Univ Oslo, Dept Phys, Oslo, Norway. [Alme, J.; Altinpinar, S.; Djuvsland, O.; Loenne, P. I.; Nystrand, J.; Rehman, A.; Rohrich, D.; Tambave, G. J.; Ullaland, K.; Velure, A.; Wagner, B.; Zhang, H.; Zhou, Z.; Zhu, H.] Univ Bergen, Dept Phys & Technol, Bergen, Norway. [Meddi, F.] Univ Roma La Sapienza, Dipartimento Fis, Rome, Italy. [Mazzilli, M.; Mazzoni, M. A.; Meddi, F.] Sezione Ist Nazl Fis Nucl, Rome, Italy. [Casula, E. A. R.; De Falco, A.; Fionda, F. M.; Incani, E.; Puddu, G.; Usai, G. L.] Univ Cagliari, Dipartimento Fis, Cagliari, Italy. [Casula, E. A. R.; Cicalo, C.; De Falco, A.; Fionda, F. M.; Incani, E.; Masoni, A.; Puddu, G.; Siddhanta, S.; Usai, G. L.] Sezione Ist Nazl Fis Nucl, Cagliari, Italy. [Camerini, P.; Lea, R.; Luparello, G.; Margagliotti, G. V.; Rui, R.; Suljic, M.] Univ Trieste, Dipartimento Fis, Trieste, Italy. [Camerini, P.; Fragiacomo, E.; Grion, N.; Lea, R.; Luparello, G.; Margagliotti, G. V.; Piano, S.; Rachevski, A.; Rui, R.; Suljic, M.] Sezione Ist Nazl Fis Nucl, Trieste, Italy. [Barbano, A. M.; Beole, S.; Botta, E.; Bufalino, S.; Morales, Y. Corrales; Ferretti, A.; Fronze, G. G.; Gagliardi, M.; Gallio, M.; Lattuca, A.; Leoncino, M.; Marchisone, M.; Masera, M.; Puccio, M.; Ravasenga, I.; Russo, R.; Shtejer, K.; Trogolo, S.; Vercellin, E.] Univ Turin, Dipartimento Fis, Turin, Italy. [Agnello, M.; Alessandro, B.; Arnaldi, R.; Bagnasco, S.; Barbano, A. M.; Bedda, C.; Beole, S.; Botta, E.; Bruna, E.; Bufalino, S.; Cerello, P.; Morales, Y. Corrales; De Marco, N.; Feliciello, A.; Ferretti, A.; Fronze, G. G.; Gagliardi, M.; Gallio, M.; Giubellino, P.; La Pointe, S. L.; Lattuca, A.; Leoncino, M.; Marchisone, M.; Masera, M.; Oppedisano, C.; Paul, B.; Prino, F.; Puccio, M.; Ravasenga, I.; Russo, R.; Scomparin, E.; Shtejer, K.; Trogolo, S.; Vercellin, E.] Sezione Ist Nazl Fis Nucl, Turin, Italy. [Arcelli, S.; Basile, M.; Bellini, F.; Carnesecchi, F.; Cifarelli, L.; Colocci, M.; Guerzoni, B.; Jacazio, N.; Scioli, G.; Zichichi, A.] Univ Bologna, Dipartimento Fis & Astron, Bologna, Italy. [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.; Jena, C.; 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.; Jena, C.; 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.; Bufalino, S.] Dipartimento DISAT Politecn, Turin, Italy. [Agnello, M.; 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.; Mastroserio, A.; Mazzilli, M.; 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.; Gargiulo, C.; Gheata, M.; Giubellino, P.; Gonzalez, A. S.; Grigoras, A.; Grigoras, C.; Grosse-Oetringhaus, J. F.; 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.; Lupi, M.; Mager, M.; Manzari, V.; Martinengo, P.; Pedreira, M. Martinez; Milano, L.; Morsch, A.; Musa, L.; De Oliveira, R. A. Negrao; Niedziela, J.; Ohlson, A.; 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.; Vyvre, P. Vande; von Haller, B.; Vranic, D.; Weber, M.; 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.; Munzer, R. H.; Doce, O. Vazquez; Vorobyev, I.] Tech Univ Munich, Excellence Cluster Universe, 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. [Adam, J.; Bielcik, J.; Broz, M.; Cepila, J.; Contreras, J. G.; Eyyubova, G.; Horak, D.; Petracek, V.] Czech Tech Univ, Fac Nucl Sci & Phys Engn, Prague, Czech Republic. [Bombara, M.; Kravcakova, A.; Sefcik, M.; Vrlakova, J.] PJ Safarik Univ Kosice, 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.; Lindenstruth, V.; Rohr, D.; Zyzak, M.] Goethe Univ Frankfurt, Frankfurt Inst Adv Studies, Frankfurt, Germany. [Jung, H.; 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.; Varma, R.] Indian Inst Technol, Bombay, Maharashtra, India. [Mishra, A. N.; Pareek, P.; Roy, A.; Sahoo, P.; Sahoo, R.; Thakur, D.] Indian Inst Technol Indore, Indore, 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. [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.; Dubla, A.; Grelli, A.; Keijdener, D. L. D.; Leogrande, E.; Lodato, D. F.; Margutti, J.; Mischke, A.; Mohammadi, N.; Nooren, G.; Peitzmann, T.; Snellings, R. J. M.; Van Der Maarel, J.; van Leeuwen, M.; Veen, A. M.; 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.; Jadlovsky, J.; Kalinak, P.; Kralik, I.; Krivda, M.; Musinsky, J.; Sandor, L.; Vala, M.] Slovak Acad Sci, Inst Expt Phys, - Kosice, Slovakia. [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.; Gheata, M.; Haiduc, M.; Mitu, C. M.; Niculescu, M.; Ristea, C.; Sevcenco, A.; Stan, I.; Zgura, I. S.] Inst Space Sci, Bucharest, Romania. [Breitner, T.; Engel, H.; Ramirez, A. Gomez; Kebschull, U.; Lara, C.] Goethe Univ Frankfurt, Inst Informat, Frankfurt, Germany. [Appelshaeuser, H.; Arslandok, M.; Bailhache, R.; Bartsch, E.; Beck, H.; Blume, C.; Book, J.; Broker, T. A.; Buesching, H.; Dillenseger, P.; Doenigus, B.; Drozhzhova, T.; Erdemir, I.; 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.; Schuchmann, S.; 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.; Westerhoff, U.; 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. [Alfaro Molina, R.; Belmont-Moreno, E.; Gomez Coral, D. M.; Grabski, V.; Leon Vargas, H.; 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.; Molnar, L.; Rami, F.; Roy, C.] Univ Strasbourg, Inst Pluridisciplinaire Hubert Curien, CNRS, IN2P3, Strasbourg, France. [Bossu, F.; Buthelezi, Z.; Foertsch, S.; Marchisone, M.; Murray, S.; Senosi, K.; Steyn, G.] Natl Res Fdn, iThemba LABS, Somerset, South Africa. [Batyunya, B.; Grigoryan, S.; Malinina, L.; Mikhaylov, K.; Nomokonov, P.; Rogochaya, E.; Vodopyanov, A.; Zaporozhets, S.] Joint Inst Nucl Res, Dubna, Russia. [Baek, Y. W.; Oh, S. K.] Konkuk Univ, Seoul, South Korea. [Ahn, S. U.] Korea Inst Sci & Technol Informat, Daejeon, South Korea. [Uysal, A. Karasu; Okatan, A.; Yalcin, S.] KTO Karatay Univ, Konya, Turkey. [Barret, V.; Bastid, N.; Camejo, A. Batista; Crochet, P.; Dupieux, P.; Feuillard, V. J. G.; Li, S.; Lopez, X.; Manso, F.; Porteboeuf-Houssais, S.; Rosnet, P.; Palomo, L. Valencia; Vulpescu, B.] Univ Clermont Ferrand 2, Univ Blaise Pascal, CNRS, IN2P3,Phys Corpusculaire Lab, Clermont Ferrand, France. [Balbastre, G. Conesa; Faivre, J.; Furget, C.; Guernane, R.; Silvestre, C.; Vauthier, A.; Yokoyama, H.] Univ Grenoble Alpes, Lab Phys Subat & Cosmol, CNRS, IN2P3, Grenoble, France. [Bianchi, N.; Diaz, L. Calero; 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 Legnaro, Legnaro, Italy. [Bock, F.; Collu, A.; Fasel, M.; Gangadharan, D. R.; Jacak, B.; Jacobs, P. M.; Loizides, C.; Milano, L.; Ploskon, M.; Porter, J.; Thader, J.; Zhang, X.] Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Belyaev, V.; Bogdanov, A.; Grigoriev, V.; Ippolitov, M.; Kaplin, V.; Kondratyeva, N.; Loginov, V.; Melikyan, Y.; Peresunko, D.; Samsonov, V.] Moscow Engn Phys Inst, Moscow, Russia. [Oyama, K.] Nagasaki Inst Appl Sci, Nagasaki, Japan. [Deloff, A.; Kovalenko, O.; Kurashvili, P.; Nair, R.; Redlich, K.; Siemiarczuk, T.; Wilk, G.] Natl Ctr Nucl Studies, Warsaw, Poland. [Andrei, C.; Berceanu, I.; Bercuci, A.; Herghelegiu, A.; Petrovici, M.; Pop, A.; Schiaua, C.; Tarzila, M. G.] Natl Inst Phys & Nucl Engn, Bucharest, Romania. [Biswas, S.; Dash, A.; Mohanty, B.; Nayak, K.; Singh, R.] Natl Inst Sci Educ & Res, Bhubaneswar, Orissa, India. [Aleksandrov, D.; Blau, D.; Fokin, S.; Ippolitov, M.; Manko, V.; Nikolaev, S.; Nikulin, S.; Nyanin, A.; Peresunko, D.; Ryabinkin, E.; Sibiriak, Y.; Vasiliev, A.; Vinogradov, A.] Natl Res Ctr, Kurchatov Inst, Moscow, Russia. [Bearden, I. G.; Bilandzic, A.; Boggild, H.; Bourjau, C.; Chojnacki, M.; Christensen, C. H.; Gaardhoje, J. J.; Gajdosova, K.; Gulbrandsen, K.; Nielsen, B. S.; 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.; Manso, A. Rodriguez] Natl Inst Subat Fys, Nikhef, Amsterdam, Netherlands. [Borri, M.; Lemmon, R. C.] STFC Daresbury Lab, Nucl Phys Grp, Daresbury, England. [Adamova, D.; Bielcikova, J.; Ferencei, J.; Krizek, F.; Kucera, V.; Pospisil, J.; Sumbera, M.; Vanat, T.] Acad Sci Czech Republic, Inst Nucl Phys, Rez, Czech Republic. [Cormier, T. M.; Poghosyan, M. G.; Read, K. F.; Stankus, P.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Berdnikov, Y.; Ivanov, V.; Khanzadeev, A.; Kryshen, E.; Malaev, M.; 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.; Kumar, L.; Parmar, S.; Rathee, D.] Panjab Univ, Dept Phys, Chandigarh, India. [Ganoti, P.; Roukoutakis, F.; Spyropoulou-Stassinaki, M.; Vasileiou, M.] Univ Athens, Dept Phys, Athens, Greece. [Cleymans, J.; Dietel, T.; Mhlanga, S.; Whitehead, A. 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.] 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.; Wiechula, J.] 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.; Perez, J. Mercado; Oeschler, H.; Oyama, K.; Pachmayer, Y.; Reidt, F.; Reygers, K.; Schicker, R.; Schuchmann, S.; 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.; Munzer, R. H.; Doce, O. Vazquez; Vorobyev, I.] Tech Univ Munich, Dept Phys, Munich, Germany. [Browning, T. A.] Purdue Univ, W Lafayette, IN USA. [Borissov, A.; Choi, K.; Chung, S. U.; Eum, J.; Song, 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. 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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.; Viyogi, Y. P.] Variable Energy Cyclotron Ctr, Kolkata, India. [Graczykowski, L. K.; Jakubowska, J.; Janik, M. A.; Kisiel, A.; Oleniacz, J.; Pluta, J.; Szczepankiewicz, A.; Szymanski, M.; Zbroszczyk, H.] Warsaw Univ Technol, Warsaw, Poland. [Belmont, R.; Bianchin, C.; Pan, J.; Pruneau, C. A.; Pujahari, P.; Putschke, J.; Reed, R. J.; Saleh, M. A.; Voloshin, S. A.] Wayne State Univ, Detroit, MI 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.; 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.; Grachov, O. A.; 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 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.] Fachhsch Worms, Zentrum Technologietransfer & Telekommunikat, Worms, Germany. [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. RP Adam, J (reprint author), Czech Tech Univ, Fac Nucl Sci & Phys Engn, Prague, Czech Republic. RI Kovalenko, Vladimir/C-5709-2013; Vickovic, Linda/F-3517-2017; Fernandez Tellez, Arturo/E-9700-2017 OI Kovalenko, Vladimir/0000-0001-6012-6615; Vickovic, Linda/0000-0002-9820-7960; Fernandez Tellez, Arturo/0000-0003-0152-4220 FU Worldwide LHC Computing Grid (WLCG) Collaboration; 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; 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); Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP), Brazil; Ministry of Science and Technology of the People's Republic of China(MOST), China; National Natural Science Foundation of China (NSFC), China; Ministry of Education of China (MOE), China; Ministry of Science, Education and Sport and Croatian Science Foundation, Croatia; Ministry of Education, Youth and Sports of the Czech Republic, Czech Republic; Danish Council for Independent Research - Natural Sciences, Denmark; Carlsberg Foundation, Denmark; Danish National Research Foundation (DNRF), Denmark; Helsinki Institute of Physics (HIP), Finland; Commissariat a l'Energie Atomique et aux Energies Alternatives(CEA), France; 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); Council of Scientific and Industrial Research (CSIR), New Delhi, 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, Japan; Nagasaki Institute of Applied Science (IIST), Japan; Japan Society for the Promotion of Science (JSPS), Japan; KAKENHI, Japan; Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; Consejo Nacional de Ciencia y Tecnologia(CONACYT), 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, Romania; 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; 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), Sweden; 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 Department of Energy, Office of Nuclear Physics (DOE NP), United States of America FX 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 and Technology of the People's Republic of China(MOST), National Natural Science Foundation of China (NSFC) and Ministry of Education of China (MOE), 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 - Natural Sciences, the Carlsberg Foundation and Danish National Research Foundation (DNRF), Denmark; Helsinki Institute of Physics (HIP), Finland; Commissariat a l'Energie Atomique et aux Energies Alternatives(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) and Council of Scientific and Industrial Research (CSIR), New Delhi, India; Indonesian Institute of Science, Indonesia; Centro Fermi 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 y Tecnologia(CONACYT), 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 (NS; DTA), Suranaree University of Technology (SUT) and 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) and United States Department of Energy, Office of Nuclear Physics (DOE NP), United States of America. NR 63 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0370-2693 EI 1873-2445 J9 PHYS LETT B JI Phys. Lett. B PD MAR 10 PY 2017 VL 766 BP 212 EP 224 DI 10.1016/j.physletb.2016.12.064 PG 13 WC Astronomy & Astrophysics; Physics, Nuclear; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EO1DP UT WOS:000396438300031 ER PT J AU Boglione, M Collins, J Gamberg, L Gonzalez-Hernandez, JO Rogers, TC Sato, N AF Boglione, M. Collins, J. Gamberg, L. Gonzalez-Hernandez, J. O. Rogers, T. C. Sato, N. TI Kinematics of current region fragmentation in semi-inclusive deeply inelastic scattering SO PHYSICS LETTERS B LA English DT Article DE Semi-inclusive deep inelastic scattering; Perturbative QCD; Factorization theorems; Current fragmentation ID TRANSVERSE-MOMENTUM; FRACTURE FUNCTIONS; QCD; PHENOMENOLOGY AB Different kinematical regions of semi-inclusive deeply inelastic scattering (SIDIS) processes correspond to different underlying partonic pictures, and it is important to understand the transition between them. We find criteria in semi-inclusive deeply inelastic scattering (SIDIS) for identifying the current fragmentation region-the kinematical region where a factorization picture with fragmentation functions is appropriate, especially for studies of transverse-momentum-dependent (TMD) functions. This region is distinguished from the central (soft) and target fragmentation regions. The basis of our argument is in the errors in approximations used in deriving factorization. As compared with previous work, we show that it is essential to take account of the transverse momentum of the detected hadron, and we find a much more restricted range for genuine current fragmentation. We show that it is important to develop an extended factorization formulation to treat hadronization in the central region, as well as the current and target fragmentation regions, and to obtain a unified formalism spanning all rapidities for the detected hadron. (C) 2017 The Author(s). Published by Elsevier B.V. C1 [Boglione, M.] Univ Turin, Ist Nazl Fis Nucl, Dipartimento Fis, Sez Torino, Via P Giuria 1, I-10125 Turin, Italy. [Collins, J.] Penn State Univ, Dept Phys, University Pk, PA 16802 USA. [Gamberg, L.] Penn State Univ Berks, Sci Div, Reading, PA USA. [Gonzalez-Hernandez, J. O.; Rogers, T. C.] Old Dominion Univ, Dept Phys, Norfolk, VA 23529 USA. [Gonzalez-Hernandez, J. O.; Rogers, T. C.; Sato, N.] Jefferson Lab, Theory Ctr, 12000 Jefferson Ave, Newport News, VA 23606 USA. RP Boglione, M (reprint author), Univ Turin, Ist Nazl Fis Nucl, Dipartimento Fis, Sez Torino, Via P Giuria 1, I-10125 Turin, Italy. EM elena.boglione@to.infn.it; jcc8@psu.edu; lpg10@psu.edu; jogh@jlab.org; trogers@odu.edu; nsato@jlab.org FU U.S. Department of Energy under Jefferson Science Associates, LLC operates Jefferson Lab [DE-AC05-06OR23177, DE-FG02-07ER41460, DE-SC0013699]; Progetto di Ricerca Ateneo/CSP [TO-Call3-2012-0103] FX We thank Stefan Prestel for discussions about how current and target fragmentation regions are assigned in Monte Carlo event generators, and we thank Piet Mulders for discussions of the Berger criterion. This work was supported by U.S. Department of Energy contracts No. DE-AC05-06OR23177 (T.R., N.S.), under which Jefferson Science Associates, LLC operates Jefferson Lab, No. DE-FG02-07ER41460 (L.G.), and No. DE-SC0013699 (J.C.). M.B. acknowledges the support from "Progetto di Ricerca Ateneo/CSP" (codice TO-Call3-2012-0103). NR 26 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0370-2693 EI 1873-2445 J9 PHYS LETT B JI Phys. Lett. B PD MAR 10 PY 2017 VL 766 BP 245 EP 253 DI 10.1016/j.physletb.2017.01.021 PG 9 WC Astronomy & Astrophysics; Physics, Nuclear; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EO1DP UT WOS:000396438300035 ER PT J AU de Vries, J Mereghetti, E Seng, CY Walker-Loudd, A AF de Vries, Jordy Mereghetti, Emanuele Seng, Chien-Yeah Walker-Loudd, Andre TI Lattice QCD spectroscopy for hadronic CP violation SO PHYSICS LETTERS B LA English DT Article ID ELECTRIC-DIPOLE MOMENT; CHIRAL PERTURBATION-THEORY; TIME-REVERSAL VIOLATION; PROTON MASS DIFFERENCE; EFFECTIVE-FIELD THEORY; QUANTUM CHROMODYNAMICS; CONTINUUM-LIMIT; FERMIONS; SYMMETRY; NEUTRON AB The interpretation of nuclear electric dipole moment (EDM) experiments is clouded by large theoretical uncertainties associated with nonperturbative matrix elements. In various beyond-the-Standard Model scenarios nuclear and diamagnetic atomic EDMs are expected to be dominated by CP-violating pionnucleon interactions that arise from quark chromo-electric dipole moments. The corresponding CPviolating pion-nucleon coupling strengths are, however, poorly known. In this work we propose a strategy to calculate these couplings by using spectroscopic lattice QCD techniques. Instead of directly calculating the pion-nucleon coupling constants, a challenging task, we use chiral symmetry relations that link the pion-nucleon couplings to nucleon sigma terms and mass splittings that are significantly easier to calculate. In this work, we show that these relations are reliable up to next-to-next-to-leading order in the chiral expansion in both SU(2) and SU(3) chiral perturbation theory. We conclude with a brief discussion about practical details regarding the required lattice QCD calculations and the phenomenological impact of an improved understanding of CP-violating matrix elements. (C) 2017 Published by Elsevier B.V. C1 [de Vries, Jordy] Nikhef, Theory Grp, Sci Pk 105, NL-1098 XG Amsterdam, Netherlands. [Mereghetti, Emanuele] Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA. [Seng, Chien-Yeah] Shanghai Jiao Tong Univ, Dept Phys & Astron, INPAC, Shanghai 200240, Shanghai, Peoples R China. [Walker-Loudd, Andre] Lawrence Berkeley Natl Lab, Nuclear Sci Div, Berkeley, CA 94720 USA. RP Mereghetti, E (reprint author), Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA. EM emereghetti@lanl.gov FU US DOE Office of Nuclear Physics; LDRD program at Los Alamos National Laboratory; Dutch Organization for Scientific Research (NWO) through a VENI grant; National Natural Science Foundation of China [11575110, 11175115]; Natural Science Foundation of Shanghai [15DZ2272100, 15ZR1423100]; U.S. Department of Energy, Office of Science, Scientific Discovery through Advanced Computing (SciDAC) program [KB0301052]; U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science, Office of Nuclear Physics, Double Beta Decay Topical Collaboration [DE-SC0015376]; U.S. Department of Energy, Office of Science, Office of Nuclear Physics, Early Career Research Program under FWP [NQCDAWL] FX We thank V. Cirigliano and T. Bhattacharya for several fruitful discussions. EM acknowledges support by the US DOE Office of Nuclear Physics and by the LDRD program at Los Alamos National Laboratory. JdV acknowledges support by the Dutch Organization for Scientific Research (NWO) through a VENI grant. The work of CYS was supported in part by National Natural Science Foundation of China under Grant No. 11575110 and No. 11175115, Natural Science Foundation of Shanghai under Grant No. 15DZ2272100 and No. 15ZR1423100. The work of AWL was supported in part by the U.S. Department of Energy, Office of Science, Scientific Discovery through Advanced Computing (SciDAC) program under Award Number KB0301052; U.S. Department of Energy, Office of Science, Office of Nuclear Physics under Contract Number DE-AC02-05CH11231; U.S. Department of Energy, Office of Science, Office of Nuclear Physics, Double Beta Decay Topical Collaboration under Contract Number DE-SC0015376 and U.S. Department of Energy, Office of Science, Office of Nuclear Physics, Early Career Research Program under FWP Number NQCDAWL. NR 78 TC 1 Z9 1 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0370-2693 EI 1873-2445 J9 PHYS LETT B JI Phys. Lett. B PD MAR 10 PY 2017 VL 766 BP 254 EP 262 DI 10.1016/j.physletb.2017.01.017 PG 9 WC Astronomy & Astrophysics; Physics, Nuclear; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EO1DP UT WOS:000396438300036 ER PT J AU Doherty, DT Allmond, JM Janssens, RVF Korten, W Zhu, S Zielinska, M Radford, DC Ayangeakaa, AD Bucher, B Batchelder, JC Beausang, CW Campbell, C Carpenter, MP Cline, D Crawford, HL David, HM Delaroche, JP Dickerson, C Fallon, P Galindo-Uribarri, A Kondev, FG Harker, JL Hayes, AB Hendricks, M Humby, P Girod, M Gross, CJ Klintefjord, M Kolos, K Lane, GJ Lauritsen, T Libert, J Macchiavelli, AO Napiorkowski, PJ Padilla-Rodal, E Pardo, RC Reviol, W Sarantites, DG Savard, G Seweryniak, D Srebrny, J Varner, R Vondrasek, R Wiens, A Wilson, E Wood, JL Wu, CY AF Doherty, D. T. Allmond, J. M. Janssens, R. V. F. Korten, W. Zhu, S. Zielinska, M. Radford, D. C. Ayangeakaa, A. D. Bucher, B. Batchelder, J. C. Beausang, C. W. Campbell, C. Carpenter, M. P. Cline, D. Crawford, H. L. David, H. M. Delaroche, J. P. Dickerson, C. Fallon, P. Galindo-Uribarri, A. Kondev, F. G. Harker, J. L. Hayes, A. B. Hendricks, M. Humby, P. Girod, M. Gross, C. J. Klintefjord, M. Kolos, K. Lane, G. J. Lauritsen, T. Libert, J. Macchiavelli, A. O. Napiorkowski, P. J. Padilla-Rodal, E. Pardo, R. C. Reviol, W. Sarantites, D. G. Savard, G. Seweryniak, D. Srebrny, J. Varner, R. Vondrasek, R. Wiens, A. Wilson, E. Wood, J. L. Wu, C. Y. TI Triaxiality near the Ru-110 ground state from Coulomb excitation SO PHYSICS LETTERS B LA English DT Article ID NEUTRON-RICH NUCLEI; QUADRUPOLE-MOMENTS; DEFORMED-NUCLEI; RU ISOTOPES; DEFORMATION; TRANSITION; CHIRALITY; ROTATION; FISSION; SHAPES AB A multi-step Coulomb excitation measurement with the GRETINA and CHICO2 detector arrays was carried out with a 430-MeV beam of the neutron-rich Ru-110 (t1/2= 12 s) isotope produced at the CARIBU facility. This represents the first successful measurement following the post-acceleration of an unstable isotope of a refractory element. The reduced transition probabilities obtained for levels near the ground state provide strong evidence for a triaxial shape; a conclusion confirmed by comparisons with the results of beyond-mean-field and triaxial rotor model calculations. (C) 2017 The Authors. Published by Elsevier B.V. C1 [Doherty, D. T.; Korten, W.; Zielinska, M.] Univ Paris Saclay, CEA, Irfu, F-91191 Gif Sur Yvette, France. [Allmond, J. M.; Radford, D. C.; Galindo-Uribarri, A.; Gross, C. J.; Klintefjord, M.; Varner, R.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [Janssens, R. V. F.; Zhu, S.; Ayangeakaa, A. D.; Carpenter, M. P.; David, H. M.; Dickerson, C.; Kondev, F. G.; Harker, J. L.; Hendricks, M.; Lauritsen, T.; Pardo, R. C.; Savard, G.; Seweryniak, D.; Vondrasek, R.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Bucher, B.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Batchelder, J. C.] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94702 USA. [Beausang, C. W.; Humby, P.; Wilson, E.] Univ Richmond, Dept Phys, Richmond, VA 23173 USA. [Campbell, C.; Fallon, P.; Macchiavelli, A. O.; Wiens, A.] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Cline, D.] Univ Rochester, Dept Phys & Astron, Rochester, NY 14627 USA. [Crawford, H. L.] Ohio Univ, Athens, OH 45701 USA. [Delaroche, J. P.; Humby, P.; Girod, M.; Libert, J.] CEA, DAM, DIF, F-91297 Arpajon, France. [Galindo-Uribarri, A.; Kolos, K.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Harker, J. L.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. [Klintefjord, M.] Univ Oslo, Dept Phys, N-0316 Oslo, Norway. [Lane, G. J.] Australian Natl Univ, Res Sch Phys Sci & Engn, Dept Nucl Phys, Canberra, ACT 0200, Australia. [Napiorkowski, P. J.; Srebrny, J.] Univ Warsaw, Heavy Ion Lab, Warsaw, Poland. [Padilla-Rodal, E.] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, AP 70-543, Mexico City 04510, DF, Mexico. [Reviol, W.; Sarantites, D. G.] Washington Univ, Dept Chem, St Louis, MO 63130 USA. [Wood, J. L.] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. RP Doherty, DT (reprint author), Univ Paris Saclay, CEA, Irfu, F-91191 Gif Sur Yvette, France. EM d.t.doherty@surrey.ac.uk FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC02-06CH11357, DE-AC05-00OR22725, DE-SC0014442, DE-AC02-05CH11231, DE-AC52-07NA27344, DE-FG02-05ER41379]; US DOE National Nuclear Security Administration [DE-NA0001801]; DGAPA-UNAM under the PASPA program; National Science Centre of Poland under the Harmonia Programme [DEC2013/10/M/ST2/00427] FX This work was funded by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under Contract No. DE-AC02-06CH11357 (ANL), No. DE-AC05-00OR22725 (ORNL), DE-SC0014442 (WU), No. DE-AC02-05CH11231 (LBNL, GRETINA), No. DE-AC52-07NA27344 (LLNL), No. DE-FG02-05ER41379 (Richmond) and by the US DOE National Nuclear Security Administration under grant number No. DE-NA0001801 (Richmond). EP-R acknowledges the financial support of DGAPA-UNAM under the PASPA program. The project has received partial funding from the National Science Centre of Poland under the Harmonia Programme grant No. DEC2013/10/M/ST2/00427. This research used resources of ANL's AT-LAS facility, which is a DOE Office of Science User Facility. NR 56 TC 1 Z9 1 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0370-2693 EI 1873-2445 J9 PHYS LETT B JI Phys. Lett. B PD MAR 10 PY 2017 VL 766 BP 334 EP 338 DI 10.1016/j.physletb.2017.01.031 PG 5 WC Astronomy & Astrophysics; Physics, Nuclear; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EO1DP UT WOS:000396438300044 ER PT J AU Magee, JA Narayan, A Jones, D Beminiwattha, R Cornejo, JC Dalton, MM Deconinck, W Dutta, D Gaskell, D Martin, JW Paschke, KD Tvaskis, V Asaturyan, A Benesch, J Cates, G Cavness, BS Dillon-Townes, LA Hays, G Hoskins, J Ihloff, E Jones, R King, PM Kowalski, S Kurchaninov, L Lee, L McCreary, A McDonald, M Micherdzinska, A Mkrtchyan, A Mkrtchyan, H Nelyubin, V Page, S Ramsay, WD Solvignon, P Storey, D Tobias, WA Urban, E Vidal, C Waidyawansa, B Wang, P Zhamkotchyan, S AF Magee, J. A. Narayan, A. Jones, D. Beminiwattha, R. Cornejo, J. C. Dalton, M. M. Deconinck, W. Dutta, D. Gaskell, D. Martin, J. W. Paschke, K. D. Tvaskis, V. Asaturyan, A. Benesch, J. Cates, G. Cavness, B. S. Dillon-Townes, L. A. Hays, G. Hoskins, J. Ihloff, E. Jones, R. King, P. M. Kowalski, S. Kurchaninov, L. Lee, L. McCreary, A. McDonald, M. Micherdzinska, A. Mkrtchyan, A. Mkrtchyan, H. Nelyubin, V. Page, S. Ramsay, W. D. Solvignon, P. Storey, D. Tobias, W. A. Urban, E. Vidal, C. Waidyawansa, B. Wang, P. Zhamkotchyan, S. TI A novel comparison of Moller and Compton electron-beam polarimeters SO PHYSICS LETTERS B LA English DT Article DE Electron polarimetry; Compton polarimeter; Moller polarimeter; Jefferson Lab AB We have performed a novel comparison between electron-beam polarimeters based on Moller and Compton scattering. A sequence of electron-beam polarization measurements were performed at low beam currents (< 5 mu A) during the Qweakexperiment in Hall-Cat Jefferson Lab. These low current measurements were bracketed by the regular high current ( 180 mu A) operation of the Compton polarimeter. All measurements were found to be consistent within experimental uncertainties of 1% or less, demonstrating that electron polarization does not depend significantly on the beam current. This result lends confidence to the common practice of applying Moller measurements made at low beam currents to physics experiments performed at higher beam currents. The agreement between two polarimetry techniques based on independent physical processes sets an important benchmark for future precision asymmetry measurements that require sub-1% precision in polarimetry. (C) 2017 The Authors. Published by Elsevier B.V. C1 [Magee, J. A.; Cornejo, J. C.; Deconinck, W.; Hoskins, J.] Coll William & Mary, Williamsburg, VA 23187 USA. [Narayan, A.; Dutta, D.] Mississippi State Univ, Mississippi State, MS 39762 USA. [Jones, D.; Dalton, M. M.; Paschke, K. D.; Cates, G.; Nelyubin, V.; Tobias, W. A.] Univ Virginia, Charlottesville, VA 22904 USA. [Beminiwattha, R.; King, P. M.] Ohio Univ, Athens, OH 45701 USA. [Dalton, M. M.; Gaskell, D.; Benesch, J.; Dillon-Townes, L. A.; Hays, G.; Solvignon, P.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Martin, J. W.; McDonald, M.; Micherdzinska, A.; Storey, D.] Univ Winnipeg, Winnipeg, MB R3B 2E9, Canada. [Tvaskis, V.; Page, S.] Univ Manitoba, Winnipeg, MB R3E 0W3, Canada. [Asaturyan, A.; Mkrtchyan, A.; Mkrtchyan, H.] Yerevan Phys Inst, Yerevan 375036, Armenia. [Cavness, B. S.] Angelo State Univ, San Angelo, TX 76903 USA. [Ihloff, E.; Vidal, C.] MIT Bates Linear Accelerator Ctr, Middleton, MA 01949 USA. [Jones, R.] Univ Connecticut, Storrs, CT 06269 USA. [Kowalski, S.; Solvignon, P.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Lee, L.; Ramsay, W. D.] TRIUMF, Vancouver, BC V6T 2A3, Canada. [McCreary, A.] Univ Pittsburgh, Pittsburgh, PA 15260 USA. [Urban, E.] Hendrix Coll, Conway, AR 72032 USA. RP Gaskell, D (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. EM gaskelld@jlab.org FU U.S. Department of Energy under Jefferson Science Associates, LLC operates Thomas Jefferson National Accelerator Facility [AC05-06OR23177]; Natural Sciences and Engineering Research Council of Canada (NSERC) FX This work was funded by the U.S. Department of Energy, including contract # AC05-06OR23177, under which Jefferson Science Associates, LLC operates Thomas Jefferson National Accelerator Facility, and by the Natural Sciences and Engineering Research Council of Canada (NSERC). We wish to thank the staff of JLab, TRIUMF, and Bates, for their vital support. 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 0370-2693 EI 1873-2445 J9 PHYS LETT B JI Phys. Lett. B PD MAR 10 PY 2017 VL 766 BP 339 EP 344 DI 10.1016/j.physletb.2017.01.026 PG 6 WC Astronomy & Astrophysics; Physics, Nuclear; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EO1DP UT WOS:000396438300045 ER PT J AU Anisovich, AV Burkert, V Hartmann, J Klempt, E Nikonov, VA Pasyuk, E Sarantsev, AV Strauch, S Thoma, U AF Anisovich, A. V. Burkert, V. Hartmann, J. Klempt, E. Nikonov, V. A. Pasyuk, E. Sarantsev, A. V. Strauch, S. Thoma, U. TI Evidence for Delta(2200)7/2(-) from photoproduction and consequence for chiral-symmetry restoration at high mass SO PHYSICS LETTERS B LA English DT Article DE Partial-wave analysis; Baryon resonance; Photoproduction; Chiral symmetry ID PARTIAL-WAVE ANALYSIS; OPERATOR EXPANSION METHOD; REACTION GAMMA-P; BARYON SPECTRUM; HIGH-STATISTICS; QUARK-MODEL; PION; AMPLITUDES; MESONS AB We report a partial-wave analysis of new data on the double-polarization variable Efor the reactions gamma p ->pi(+)n and gamma p -> pi(0)p and of further data published earlier. The analysis within the Bonn-Gatchina (BnGa) formalism reveals evidence for a poorly known baryon resonance, the one-star Delta(2200) 7/2(-). This is the lowest-mass Delta* resonance with spin-parity J(P)= 7/2(-). Its mass is significantly higher than the mass of its parity partner Delta(1950) 7/2(+) which is the lowest-mass Delta* resonance with spin-parity J(P)= 7/2(+). It has been suggested that chiral symmetry might be restored in the high-mass region of hadron excitations, and that these two resonances should be degenerate in mass. Our findings are in conflict with this prediction. (C) 2016 The Author(s). Published by Elsevier B. V. This is an open access article under the CC BY license. C1 [Anisovich, A. V.; Hartmann, J.; Klempt, E.; Nikonov, V. A.; Sarantsev, A. V.; Thoma, U.] Univ Bonn, Helmholtz Inst Strahlen & Kernphys, D-53115 Bonn, Germany. [Anisovich, A. V.; Nikonov, V. A.; Sarantsev, A. V.] NRC Kurchatov Inst, Petersburg Nucl Phys Inst, Gatchina 188300, Russia. [Burkert, V.; Pasyuk, E.] Thomas Jefferson Natl Accelerator Facil, 12000 Jefferson Ave, Newport News, VA USA. [Strauch, S.] Univ South Carolina, Dept Phys & Astron, Columbia, SC USA. RP Klempt, E (reprint author), Univ Bonn, Helmholtz Inst Strahlen & Kernphys, D-53115 Bonn, Germany. EM klempt@hiskp.uni-bonn.de FU Deutsche Forschungsgemeinschaft [SFB/TR16]; U.S. Department of Energy [DE-AC05-06OR23177]; U.S. National Science Foundation [PHY-1505615]; Russian Science Foundation [RSF 16-12-10267] FX We thank the CLAS and CBELSA/TAPS Collaborationsfor letting us use their data prior to publication. E.K. acknowledges stimulating discussions with L. Glozman. This work is supported by the Deutsche Forschungsgemeinschaft (SFB/TR16), the U.S. Department of Energy (DE-AC05-06OR23177), U.S. National Science Foundation (PHY-1505615), and the Russian Science Foundation (RSF 16-12-10267). 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 0370-2693 EI 1873-2445 J9 PHYS LETT B JI Phys. Lett. B PD MAR 10 PY 2017 VL 766 BP 357 EP 361 DI 10.1016/j.physletb.2016.12.014 PG 5 WC Astronomy & Astrophysics; Physics, Nuclear; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EO1DP UT WOS:000396438300048 ER PT J AU Zhu, MM Zhou, ZY Peng, B Zhao, SS Zhang, YJ Niu, G Ren, W Ye, ZG Liu, YH Liu, M AF Zhu, Mingmin Zhou, Ziyao Peng, Bin Zhao, Shishun Zhang, Yijun Niu, Gang Ren, Wei Ye, Zuo-Guang Liu, Yaohua Liu, Ming TI Modulation of Spin Dynamics via Voltage Control of Spin-Lattice Coupling in Multiferroics SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article DE LSMO; magnonics; multiferroics; spin-lattice coupling effect; spin waves ID FERROMAGNETIC-RESONANCE; SPINTRONICS; FILMS; SURFACE; WAVES; HETEROSTRUCTURES; MANGANITES; DEVICES; BULK; IRON AB Motivated by the most recent progresses in both magnonics (spin dynamics) and multiferroics fields, this work aims at magnonics manipulation by the magnetoelectric coupling effect. Here, voltage control of magnonics, particularly the surface spin waves, is achieved in La0.7Sr0.3MnO3/0.7Pb(Mg1/3Nb2/3)O-3-0.3PbTiO(3) multiferroic heterostructures. With the electron spin resonance method, a large 135 Oe shift of surface spin wave resonance (approximate to 7 times greater than conventional voltage-induced ferromagnetic resonance shift of 20 Oe) is determined. A model of the spin-lattice coupling effect, i.e., varying exchange stiffness due to voltage-induced anisotropic lattice changes, has been established to explain experiment results with good agreement. Additionally, an on and off spin wave state switch near the critical angle upon applying a voltage is created. The modulation of spin dynamics by spin-lattice coupling effect provides a platform for realizing energy-efficient, tunable magnonics devices. C1 [Zhu, Mingmin; Zhou, Ziyao; Peng, Bin; Zhao, Shishun; Zhang, Yijun; Niu, Gang; Ren, Wei; Ye, Zuo-Guang; Liu, Ming] Xi An Jiao Tong Univ, Minist Educ, Elect Mat Res Lab, Key Lab, Xian 710049, Peoples R China. [Zhu, Mingmin; Zhou, Ziyao; Peng, Bin; Zhao, Shishun; Zhang, Yijun; Niu, Gang; Ren, Wei; Ye, Zuo-Guang; Liu, Ming] Xi An Jiao Tong Univ, Int Ctr Dielect Res, Xian 710049, Peoples R China. [Ye, Zuo-Guang] Simon Fraser Univ, Dept Chem, Burnaby, BC V5A 1S6, Canada. [Ye, Zuo-Guang] Simon Fraser Univ, LABS 4D, Burnaby, BC V5A 1S6, Canada. [Liu, Yaohua] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Zhou, ZY; Ren, W; Liu, M (reprint author), Xi An Jiao Tong Univ, Minist Educ, Elect Mat Res Lab, Key Lab, Xian 710049, Peoples R China.; Zhou, ZY; Ren, W; Liu, M (reprint author), Xi An Jiao Tong Univ, Int Ctr Dielect Res, Xian 710049, Peoples R China. EM ziyaozhou@xjtu.edu.cn; wren@xjtu.edu.cn; mingliu@xjtu.edu.cn OI Liu, Yaohua/0000-0002-5867-5065 FU Natural Science Foundation of China [51472199, 11534015, 51602244, 90923001]; Natural Science Foundation of Shaanxi Province [2015JM5196]; National 111 Project of China [B14040]; 973 Program [2015CB057402]; Fundamental Research Funds for the Central Universities; International Joint Laboratory for Micro/Nano Manufacturing and Measurement Technologies; China Recruitment Program of Global Youth Experts; Division of Scientific User Facilities of the Office of Basic Energy Sciences, US Department of Energy FX The work was supported by the Natural Science Foundation of China (Grant Nos. 51472199, 11534015, 51602244, and 90923001), the Natural Science Foundation of Shaanxi Province (Grant No. 2015JM5196), the National 111 Project of China (B14040), the 973 Program (Grant No. 2015CB057402), and the Fundamental Research Funds for the Central Universities. The authors appreciate the support from the International Joint Laboratory for Micro/Nano Manufacturing and Measurement Technologies. Ziyao Zhou and Ming Liu were supported by the China Recruitment Program of Global Youth Experts. Dr. Yaohua Liu was supported by the Division of Scientific User Facilities of the Office of Basic Energy Sciences, US Department of Energy. NR 44 TC 1 Z9 1 U1 7 U2 7 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 MAR 10 PY 2017 VL 27 IS 10 AR 1605598 DI 10.1002/adfm.201605598 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 EN0RQ UT WOS:000395717600011 ER PT J AU Pollard, SD Garlow, JA Yu, JW Wang, Z Zhu, YM Yang, H AF Pollard, Shawn D. Garlow, Joseph A. Yu, Jiawei Wang, Zhen Zhu, Yimei Yang, Hyunsoo TI Observation of stable Neel skyrmions in cobalt/palladium multilayers with Lorentz transmission electron microscopy SO NATURE COMMUNICATIONS LA English DT Article ID REAL-SPACE OBSERVATION; MAGNETIC SKYRMIONS; INTENSITY EQUATION; DOMAIN-WALLS; TRANSPORT; DYNAMICS; FILMS; SPINTRONICS; STABILITY; GEOMETRY AB Neel skyrmions are of high interest due to their potential applications in a variety of spintronic devices, currently accessible in ultrathin heavy metal/ferromagnetic bilayers and multilayers with a strong Dzyaloshinskii-Moriya interaction. Here we report on the direct imaging of chiral spin structures including skyrmions in an exchange-coupled cobalt/palladium multilayer at room temperature with Lorentz transmission electron microscopy, a high-resolution technique previously suggested to exhibit no Neel skyrmion contrast. Phase retrieval methods allow us to map the internal spin structure of the skyrmion core, identifying a 25 nm central region of uniform magnetization followed by a larger region characterized by rotation from in-to out-of-plane. The formation and resolution of the internal spin structure of room temperature skyrmions without a stabilizing out-of-plane field in thick magnetic multilayers opens up a new set of tools and materials to study the physics and device applications associated with chiral ordering and skyrmions. C1 [Pollard, Shawn D.; Yu, Jiawei; Yang, Hyunsoo] Natl Univ Singapore, Dept Elect & Comp Engn, Singapore 117576, Singapore. [Garlow, Joseph A.; Zhu, Yimei] SUNY Stony Brook, Mat Sci & Engn Dept, Stony Brook, NY 11794 USA. [Garlow, Joseph A.; Wang, Zhen; Zhu, Yimei] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Wang, Zhen] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA. RP Yang, H (reprint author), Natl Univ Singapore, Dept Elect & Comp Engn, Singapore 117576, Singapore.; Zhu, YM (reprint author), SUNY Stony Brook, Mat Sci & Engn Dept, Stony Brook, NY 11794 USA.; Zhu, YM (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. EM zhu@bnl.gov; eleyang@nus.edu.sg OI Pollard, Shawn/0000-0001-9691-0997 FU National Research Foundation (NRF), Prime Minister's Office, Singapore, under its Competitive Research Programme (CRP award) [NRFCRP12-2013-01]; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and engineering [DE-SC0012704]; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]; US-DOE [DOE DE-SC0002136] FX The authors would like to thank Dr Anthony Bollinger for technical assistance in magnetic field calibration of the JEOL ARM 200F, as well as Dr Lijun Wu and Dr Myung-Geun Han for useful discussions. This research was supported by the National Research Foundation (NRF), Prime Minister's Office, Singapore, under its Competitive Research Programme (CRP award no. NRFCRP12-2013-01) and the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and engineering, under Contract No. DE-SC0012704. Research carried out, in part, 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. Z.W. was supported by US-DOE under Grant No. DOE DE-SC0002136. The use of Center for Functional Nanomaterials, a DOE-BES user facility, is also acknowledged. NR 49 TC 0 Z9 0 U1 11 U2 11 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 MAR 10 PY 2017 VL 8 AR 14761 DI 10.1038/ncomms14761 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN3KN UT WOS:000395907500001 PM 28281542 ER PT J AU Bohmer, AE Sapkota, A Kreyssig, A Bud'ko, SL Drachuck, G Saunders, SM Goldman, AI Canfield, PC AF Bohmer, A. E. Sapkota, A. Kreyssig, A. Bud'ko, S. L. Drachuck, G. Saunders, S. M. Goldman, A. I. Canfield, P. C. TI Effect of Biaxial Strain on the Phase Transitions of (CadFe(1-x)Co(x))(2)As-2 SO PHYSICAL REVIEW LETTERS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTIVITY; IRON PNICTIDES; CHALCOGENIDES; BAFE2AS2; STRESS AB We study the effect of applied strain as a physical control parameter for the phase transitions of Ca(Fe1-xCox)(2)As-2 using resistivity, magnetization, x-ray diffraction, and Fe-57 Mossbauer spectroscopy. Biaxial strain, namely, compression of the basal plane of the tetragonal unit cell, is created through firm bonding of samples to a rigid substrate via differential thermal expansion. This strain is shown to induce a magnetostructural phase transition in originally paramagnetic samples, and superconductivity in previously nonsuperconducting ones. The magnetostructural transition is gradual as a consequence of using strain instead of pressure or stress as a tuning parameter. C1 [Bohmer, A. E.; Sapkota, A.; Kreyssig, A.; Bud'ko, S. L.; Drachuck, G.; Saunders, S. M.; Goldman, A. I.; Canfield, P. C.] US DOE, Ames Lab, Ames, IA 50011 USA. [Sapkota, A.; Kreyssig, A.; Bud'ko, S. L.; Drachuck, G.; Saunders, S. M.; Goldman, A. I.; Canfield, P. C.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Bohmer, AE (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA. EM boehmer@ameslab.gov FU U.S. Department of Energy (DOE), Office of Basic Energy Science, Division of Materials Sciences and Engineering; DOE [DE-AC02-07CH11358]; Helmholtz Association [PD-226]; Gordon and Betty Moore Foundation's EPiQS Initiative [GBMF4411]; DOE Office of Science [DE-AC02-06CH11357] FX We are grateful to D. S. Robinson for the excellent support of the x-ray diffraction measurements and to Valentin Taufour, Makariy Tanatar, and Herman Suderow for helpful discussions. This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Science, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the DOE by Iowa State University under Contract No. DE-AC02-07CH11358. A. E. B. acknowledges support from the Helmholtz Association via Grant No. PD-226. G. D. and S. M. S. were supported by the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant No. GBMF4411. This research used resources of the Advanced Photon Source, a DOE Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 45 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 MAR 10 PY 2017 VL 118 IS 10 AR 107002 DI 10.1103/PhysRevLett.118.107002 PG 6 WC Physics, Multidisciplinary SC Physics GA EN5LT UT WOS:000396047700010 PM 28339236 ER PT J AU Ahn, AC Meier-Kolthoff, JP Overmars, L Richter, M Woyke, T Sorokin, DY Muyzer, G AF Ahn, Anne-Catherine Meier-Kolthoff, Jan P. Overmars, Lex Richter, Michael Woyke, Tanja Sorokin, Dimitry Y. Muyzer, Gerard TI Genomic diversity within the haloalkaliphilic genus Thioalkalivibrio SO PLOS ONE LA English DT Article ID 16S RIBOSOMAL-RNA; SULFUR-OXIDIZING BACTERIA; MULTILOCUS SEQUENCE-ANALYSIS; DNA-DNA HYBRIDIZATION; VERSUTUS STRAIN ALJ-15; AD-HOC-COMMITTEE; SODA LAKES; SP-NOV.; MICROBIAL DIVERSITY; PROKARYOTIC DIVERSITY AB Thioalkalivibrio is a genus of obligate chemolithoautotrophic haloalkaliphilic sulfur-oxidizing bacteria. Their habitat are soda lakes which are dual extreme environments with a pH range from 9.5 to 11 and salt concentrations up to saturation. More than 100 strains of this genus have been isolated from various soda lakes all over the world, but only ten species have been effectively described yet. Therefore, the assignment of the remaining strains to either existing or novel species is important and will further elucidate their genomic diversity as well as give a better general understanding of this genus. Recently, the genomes of 76 Thioalkalivibrio strains were sequenced. On these, we applied different methods including (i) 16S rRNA gene sequence analysis, (ii) Multilocus Sequence Analysis (MLSA) based on eight housekeeping genes, (iii) Average Nucleotide Identity based on BLAST (ANI(b)) and MUMmer (ANI(m)), (iv) Tetranucleotide frequency correlation coefficients (TETRA), (v) digital DNA: DNA hybridization (dDDH) as well as (vi) nucleotide-and amino acid-based Genome BLAST Distance Phylogeny (GBDP) analyses. We detected a high genomic diversity by revealing 15 new "genomic" species and 16 new "genomic" subspecies in addition to the ten already described species. Phylogenetic and phylogenomic analyses showed that the genus is not monophyletic, because four strains were clearly separated from the other Thioalkalivibrio by type strains from other genera. Therefore, it is recommended to classify the latter group as a novel genus. The biogeographic distribution of Thioalkalivibrio suggested that the different "genomic" species can be classified as candidate disjunct or candidate endemic species. This study is a detailed genome-based classification and identification of members within the genus Thioalkalivibrio. However, future phenotypical and chemotaxonomical studies will be needed for a full species description of this genus. C1 [Ahn, Anne-Catherine; Overmars, Lex; Muyzer, Gerard] Univ Amsterdam, Inst Biodivers & Ecosyst Dynam, Dept Aquat Microbiol, Microbial Syst Ecol, Amsterdam, Netherlands. [Meier-Kolthoff, Jan P.] Leibniz Inst DSMZ, German Collect Microorganisms & Cell Cultures, Braunschweig, Germany. [Richter, Michael] Ribocon, Bremen, Germany. [Woyke, Tanja] DOE Joint Genome Inst, Walnut Creek, CA USA. [Sorokin, Dimitry Y.] Russian Acad Sci, Biotechnol Res Ctr, Winogradsky Inst Microbiol, Moscow, Russia. [Sorokin, Dimitry Y.] Delft Univ Technol, Dept Biotechnol, Delft, Netherlands. RP Muyzer, G (reprint author), Univ Amsterdam, Inst Biodivers & Ecosyst Dynam, Dept Aquat Microbiol, Microbial Syst Ecol, Amsterdam, Netherlands. EM g.muijzer@uva.nl FU ERC Advanced Grant PARASOL [322551]; European Union Seventh Framework Programme (FP7) [311975]; RFBR grant [16-04-00035]; U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility; DOE Office of Science User Facility [DE-AC02-05CH11231] FX Financial support for Anne-Catherine Ahn, Lex Overmars and Gerard Muyzer was provided by the ERC Advanced Grant PARASOL (No322551). Michael Richter has received funding from the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement no. 311975 (MaCuMBA). Dimitry Sorokin was supported by the RFBR grant 16-04-00035; Tanja Woyke was funded by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, and was supported under Contract No. DE-AC02-05CH11231. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.; We thank Cherel Balkema for her help in the laboratory, Judith Umbach for her assistance with the ANI analysis and Emily D. Melton for proofreading and helpful comments. 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 98 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 MAR 10 PY 2017 VL 12 IS 3 AR e0173517 DI 10.1371/journal.pone.0173517 PG 23 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN6CJ UT WOS:000396091800048 PM 28282461 ER PT J AU Zhang, X AF Zhang, Xiang TI Metamaterials for perpetual cooling at large scales SO SCIENCE LA English DT Editorial Material C1 [Zhang, Xiang] Univ Calif Berkeley, Nanoscale Sci & Engn Ctr, 3112 Etchverry Hall, Berkeley, CA 94720 USA. [Zhang, Xiang] Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Zhang, X (reprint author), Univ Calif Berkeley, Nanoscale Sci & Engn Ctr, 3112 Etchverry Hall, Berkeley, CA 94720 USA.; Zhang, X (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM xiang@berkeley.edu NR 9 TC 0 Z9 0 U1 5 U2 5 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 0036-8075 EI 1095-9203 J9 SCIENCE JI Science PD MAR 10 PY 2017 VL 355 IS 6329 SI SI BP 1023 EP 1024 PG 4 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN9VY UT WOS:000396348900017 PM 28280168 ER PT J AU Spoerke, ED Small, LJ Foster, ME Wheeler, J Ullman, AM Stavila, V Rodriguez, M Allendorf, MD AF Spoerke, Erik D. Small, Leo J. Foster, Michael E. Wheeler, Jill Ullman, Andrew M. Stavila, Vitalie Rodriguez, Mark Allendorf, Mark D. TI MOF-Sensitized Solar Cells Enabled by a Pillared Porphyrin Framework SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID METAL-ORGANIC FRAMEWORKS; THIN-FILMS; PHOTOPHYSICAL CHARACTERIZATION; ENERGY MIGRATION; GENERATION; GROWTH; TRANSFORMATIONS; SEMICONDUCTOR; COORDINATION; EFFICIENCY AB Metal organic frameworks (MOFs) are highly ordered, functionally tunable supramolecular materials with the potential to improve dye-sensitized solar cells (DSSCs). Several recent reports have indicated that photocurrent can be generated in Gratzel-type DSSC devices when MOFs are used as the sensitizer. However, the specific role(s) of the incorporated MOFs and the potential influence of residual MOF precursor species on device performance are unclear. Herein, we describe the assembly and characterization of a simplified DSSC platform in which isolated MOF crystals are used as the sensitizer in a planar device architecture. We selected a pillared porphyrin framework (PPF) as the MOF sensitizer, taking particular care to avoid contamination from light-absorbing MOF precursors. Photovoltaic and electrochemical characterization under simulated 1-sun and wavelength-selective illumination revealed photocurrent generation that is clearly ascribable to the PPF MOF. Continued refinement of highly versatile MOF structure and chemistry holds promise for dramatic improvements in emerging photovoltaic technologies. C1 [Spoerke, Erik D.; Small, Leo J.; Wheeler, Jill; Rodriguez, Mark] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Foster, Michael E.; Ullman, Andrew M.; Stavila, Vitalie; Allendorf, Mark D.] Sandia Natl Labs, Chem Combust & Mat Ctr, Livermore, CA 94551 USA. RP Spoerke, ED (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM edspoer@sandia.gov FU Department of Energy, Office of Energy Efficiency & Renewable Energy, through the SunShot Next Generation Photovoltaics 3 program [DE-EE0028306]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank Ms. Bonnie McKenzie of Sandia National Laboratories for assistance with scanning electron microscopy. This work was funded by the Department of Energy, Office of Energy Efficiency & Renewable Energy, through the SunShot Next Generation Photovoltaics 3 program (Award DE-EE0028306). 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 49 TC 0 Z9 0 U1 1 U2 1 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 MAR 9 PY 2017 VL 121 IS 9 BP 4816 EP 4824 DI 10.1021/acs.jpcc.6b11251 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EN9BN UT WOS:000396295800006 ER PT J AU Barroo, C Montemore, MM Janvelyan, N Zugic, B Akey, AJ Magyar, AP Ye, JC Kaxiras, E Biener, J Bell, DC AF Barroo, Cedric Montemore, Matthew M. Janvelyan, Nare Zugic, Branko Akey, Austin J. Magyar, Andrew P. Ye, Jianchao Kaxiras, Efthimios Biener, Juergen Bell, David C. TI Macroscopic 3D Nanoporosity Formation by Dry Oxidation of AgAu Alloys SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID AUGMENTED-WAVE METHOD; GOLD NANOSTRUCTURES; SURFACE-CHEMISTRY; LOW-TEMPERATURE; SELF-DIFFUSION; ENERGY; AU; METALS; OZONE; NANOPARTICLES AB 3D nanoporous metals made by alloy corrosion have attracted much attention due to various promising applications ranging from catalysis and sensing to energy storage and actuation. In this work we report a new process for the fabrication of 3D open nanoporous metal networks that phenomenologically resembles the nano-Kirkendall hollowing process previously reported for Ag/Au nanowires and nano particles, with the difference that the involved length scales are 10-100 times larger. Specifically, we find that dry oxidation of Ag70Au30 bulk alloy samples by ozone exposure at 150 C-omicron stimulates extremely rapid Ag outward diffusion toward the gas/alloy-surface interface, at rates at least 5 orders of magnitude faster than predicted on the basis of reported Ag bulk diffusion values. The micrometer-thick Ag depleted alloy region thus formed transforms into a 3D open nanoporous network morphology upon further exposure to methanol-O-2 at 150 C-omicron. These findings have important implications for practical applications of alloys, for example as catalysts, by demonstrating that large-scale compositional and morphological changes can be triggered by surface chemical reactions at low temperatures, and that dilute alloys such as Au97Ag3 are more resilient against such changes. C1 [Barroo, Cedric; Montemore, Matthew M.; Janvelyan, Nare; Zugic, Branko] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Barroo, Cedric; Montemore, Matthew M.; Kaxiras, Efthimios; Bell, David C.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Akey, Austin J.; Magyar, Andrew P.; Bell, David C.] Harvard Univ, Ctr Nanoscale Syst, Cambridge, MA 02138 USA. [Kaxiras, Efthimios] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. [Ye, Jianchao; Biener, Juergen] Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, Livermore, CA 94550 USA. RP Barroo, C (reprint author), Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA.; Barroo, C (reprint author), Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA.; Biener, J (reprint author), Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, Livermore, CA 94550 USA. EM cbarroo@gmail.com; biener2@llnl.gov FU Integrated Mesoscale Architectures for Sustainable Catalysis - IMASC, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012573]; National Science Foundation under NSF award [ECS-0335765]; U.S. Department of Energy by LLNL [DE-AC52-07NA27344]; Belgian American Educational Foundation (BAEF); Wallonie-Bruxelles International (Excellence grant WBI.WORLD) FX This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis - IMASC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573. This work was performed in part at the Center for Nanoscale Systems (CNS), a member of the National Nanotechnology Infrastructure Network (NNIN), which is supported by the National Science Foundation under NSF award no. ECS-0335765. CNS is part of Harvard University. The computations in this paper were run on the odyssey cluster supported by the FAS Division of Science, Research Computing Group at Harvard University. Work at LLNL was performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344. C.B. acknowledges postdoctoral fellowships through the Belgian American Educational Foundation (BAEF) as well as Wallonie-Bruxelles International (Excellence grant WBI.WORLD) foundations. We gratefully acknowledge Prof. Karl Sieradzki (Arizona State University) for his very helpful suggestions regarding the Ag diffusion mechanism. NR 44 TC 0 Z9 0 U1 1 U2 1 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 MAR 9 PY 2017 VL 121 IS 9 BP 5115 EP 5122 DI 10.1021/acs.jpcc.6b12847 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EN9BN UT WOS:000396295800036 ER PT J AU Stoumpos, CC Soe, CMM Tsai, H Nie, WY Blancon, JC Cao, DYH Liu, FZ Traore, B Katan, C Even, J Mohite, AD Kanatzidis, MG AF Stoumpos, Constantinos C. Soe, Chan Myae Myae Tsai, Hsinhan Nie, Wanyi Blancon, Jean-Christophe Cao, Duyen H. Liu, Fangze Traore, Boubacar Katan, Claudine Even, Jacky Mohite, Aditya D. Kanatzidis, Mercouri G. TI High Members of the 2D Ruddlesden-Popper Halide Perovskites: Synthesis, Optical Properties, andSolar Cellsof ( CH3( CH2)(3)NH3)(2)( CH3NH3)(4)Pb(5)I16 SO CHEM LA English DT Article ID ORGANIC-INORGANIC PEROVSKITES; HOLE-CONDUCTOR-FREE; SOLAR-CELLS; QUANTUM CONFINEMENT; SEMICONDUCTORS; EXCITON; STATE; NANOPLATELETS; EFFICIENCY; STABILITY AB Here, we present the fifth member (n = 5) of the Ruddlesden-Popper (CH3(CH2)(3)NH3)(2)( CH3NH3) n-1PbnI3n+ 1 family, which we successfully synthesized in high yield and purity. Phase purity could be clearly determined from its X-ray powder diffraction patterns, which feature the (0k0) Bragg reflections at low 20 angles. The obtained pure n = 5 compound was confirmed to be a direct band-gap semiconductor with E-g = 1.83 eV. The direct nature of the band gap is supported by density functional theory calculations. Intense photoluminescence was observed at room temperature at 678 nm arising from the band edge of the material. High-quality thin films can be prepared by the hot-casting method from solutions with a pure-phase compound as a precursor. The planar solar cells fabricated with n = 5 thin films demonstrate excellent power-conversion efficiency of 8.71% with an impressive open-circuit voltage of similar to 1 V. Our results point to the use of layered perovskites with higher n numbers and pure chemical composition. C1 [Stoumpos, Constantinos C.; Soe, Chan Myae Myae; Cao, Duyen H.; Kanatzidis, Mercouri G.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Soe, Chan Myae Myae; Tsai, Hsinhan; Nie, Wanyi; Blancon, Jean-Christophe; Liu, Fangze; Mohite, Aditya D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Tsai, Hsinhan] Rice Univ, Dept Mat Sci & Nanoengn, Houston, TX 77005 USA. [Traore, Boubacar; Katan, Claudine] Inst Sci Chim Rennes, CNRS, UMR 6226, F-35042 Rennes, France. [Even, Jacky] Univ Europeenne Bretagne, Foton Fonct Opt Technol Informat, CNRS, UMR 6082,Inst Natl Sci Appl, F-35708 Rennes, France. RP Kanatzidis, MG (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM m-kanatzidis@northwestern.edu OI Stoumpos, Constantinos/0000-0001-8396-9578 FU US Department of Energy (DOE) Office of Science [SC0012541]; Laboratory Directed Research & Development program; US DOE [DE-AC52-06NA25396]; Grand Equipment National de Calcul Intensif (CINES/IDRIS) [2016-[x2016097682]]; European Union's Horizon Programme for Research and Innovation [687008]; Soft and Hybrid Nanotechnology Experimental Resource [NSF ECCS-1542205]; Materials Research Science and Engineering Centers [NSF DMR-1121262]; International Institute for Nanotechnology (IIN); Keck Foundation; State of Illinois through the IIN; Basic Energy Sciences program of the US DOE Office of Science [DE-AC02-06CH11357] FX Work at Northwestern University was supported by grant SC0012541 from the US Department of Energy (DOE) Office of Science. Work at Los Alamos National Laboratory (LANL) was supported by the Laboratory Directed Research & Development program. This work was performed in part at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the US DOE Office of Science. LANL, an affirmative-action equal-opportunity employer, is operated by Los Alamos National Security for the National Nuclear Security Administration of the US DOE under contract DE-AC52-06NA25396. C.K. and B.T. acknowledge high-performance computing resources from Grand Equipment National de Calcul Intensif (CINES/IDRIS, grant 2016-[x2016097682]). DFT calculations were performed at the Institut des Sciences Chimiques de Rennes, which received funding from the European Union's Horizon 2020 Programme for Research and Innovation under grant 687008. This work made use of the SPID (confocal microscopy) and EPIC (scanning electron microscopy) facilities of Northwestern University's NUANCE Center, which has received support from the Soft and Hybrid Nanotechnology Experimental Resource (NSF ECCS-1542205), the Materials Research Science and Engineering Centers (NSF DMR-1121262), the International Institute for Nanotechnology (IIN), the Keck Foundation, and the State of Illinois through the IIN. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the Basic Energy Sciences program of the US DOE Office of Science under contract DE-AC02-06CH11357. NR 64 TC 1 Z9 1 U1 1 U2 1 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 2451-9294 J9 CHEM JI Chem PD MAR 9 PY 2017 VL 2 IS 3 BP 427 EP 440 PG 14 WC Chemistry, Multidisciplinary SC Chemistry GA EP0PL UT WOS:000397089100016 ER PT J AU Kim, E Safavi-Naini, A Hite, DA McKay, KS Pappas, DP Weck, PF Sadeghpour, HR AF Kim, E. Safavi-Naini, A. Hite, D. A. McKay, K. S. Pappas, D. P. Weck, P. F. Sadeghpour, H. R. TI Electric-field noise from carbon-adatom diffusion on a Au(110) surface: First-principles calculations and experiments SO PHYSICAL REVIEW A LA English DT Article ID GENERALIZED GRADIENT APPROXIMATION; EMISSION FLICKER NOISE; AUGMENTED-WAVE METHOD; COVERAGE DEPENDENCE; ION-TRAP AB The decoherence of trapped-ion quantum gates due to heating of their motional modes is a fundamental science and engineering problem. This heating is attributed to electric-field noise arising from the trap-electrode surfaces. In this work, we investigate the source of this noise by focusing on the diffusion of carbon-containing adsorbates on the surface of Au(110). We show by density functional theory, based on detailed scanning probe microscopy, how the carbon adatom diffusion on the gold surface changes the energy landscape and how the adatom dipole moment varies with the diffusive motion. A simple model for the diffusion noise, which varies quadratically with the variation of the dipole moment, predicts a noise spectrum, in accordance with the measured values. C1 [Kim, E.] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. [Safavi-Naini, A.] JILA, 440 Univ Ave, Boulder, CO 80302 USA. [Hite, D. A.; McKay, K. S.; Pappas, D. P.] NIST, 325 Broadway, Boulder, CO 80305 USA. [Weck, P. F.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Sadeghpour, H. R.] Harvard Smithsonian Ctr Astrophys, ITAMP, Cambridge, MA 02138 USA. RP Kim, E (reprint author), Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank D. Wineland, D. Leibfried, and S. Kotler for helpful suggestions on the manuscript. A.S.-N. and H.R.S. benefited from discussions with P. Rabl. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. This article is a contribution of the U.S. Government and is not subject to U.S. copyright. NR 39 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 2469-9926 EI 2469-9934 J9 PHYS REV A JI Phys. Rev. A PD MAR 9 PY 2017 VL 95 IS 3 AR 033407 DI 10.1103/PhysRevA.95.033407 PG 8 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA EN4ND UT WOS:000395983300010 ER PT J AU Kobayashi, Y Timmers, H Sabbar, M Leone, SR Neumark, DM AF Kobayashi, Yuki Timmers, Henry Sabbar, Mazyar Leone, Stephen R. Neumark, Daniel M. TI Attosecond transient-absorption dynamics of xenon core-excited states in a strong driving field SO PHYSICAL REVIEW A LA English DT Article ID LASER FIELDS; OSCILLATIONS; PULSES; WAVE; XE AB We present attosecond transient-absorption experiments on xenon 4d(-1) 6p core-level states resonantly driven by intense (1.6x10(14)W/cm(2)) few-cycle near-infrared laser pulses. In this strongly driven regime, broad induced absorption features with half-cycle (1.3-fs) delay-dependent modulation are observed over the range of 58-65 eV, predicted as a signature of the breakdown of the rotating-wave approximation in strong-field driving of Autler-Townes splitting [A. N. Pfeiffer and S. R. Leone, Phys. Rev. A 85, 053422 (2012)]. Relevant atomic states are identified by a numerical model involving three electronic states, and the mechanism behind the broad induced absorption is discussed in the Floquet formalism. These results demonstrate that a near-infrared field well into the tunneling regime can still control the optical properties of an atomic system over a several-electron-volt spectral range and with attosecond precision. C1 [Kobayashi, Yuki; Timmers, Henry; Sabbar, Mazyar; Leone, Stephen R.; Neumark, Daniel M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Leone, Stephen R.; Neumark, Daniel M.] 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; Neumark, DM (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Leone, SR; Neumark, DM (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 srl@berkeley.edu; dneumark@berkeley.edu FU U.S. Army Research Office (ARO) [W911NF-14-1-0383]; National Science Foundation (NSF) [CHE-1361226]; Funai Overseas Scholarship FX This material was based upon work supported by the U.S. Army Research Office (ARO) (Grant No. W911NF-14-1-0383) and the National Science Foundation (NSF) (Grant No. CHE-1361226). Y.K. acknowledges financial support from the Funai Overseas Scholarship. NR 35 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 2469-9926 EI 2469-9934 J9 PHYS REV A JI Phys. Rev. A PD MAR 9 PY 2017 VL 95 IS 3 AR 031401 DI 10.1103/PhysRevA.95.031401 PG 5 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA EN4ND UT WOS:000395983300001 ER PT J AU Adare, A Aidala, C Ajitanand, NN Akiba, Y Alfred, M Andrieux, V Aoki, K Apadula, N Asano, H Ayuso, C Azmoun, B Babintsev, V Bai, M Bandara, NS Bannier, B Barish, KN Bathe, S Bazilevsky, A Beaumier, M Beckman, S Belmont, R Berdnikov, A Berdnikov, Y Blau, DS Boer, M Bok, JS Bownes, EK Boyle, K Brooks, ML Bryslawskyj, J Bumazhnov, V Butler, C Campbell, S Roman, VC Cervantes, R Chen, CH Chi, CY Chiu, M Choi, IJ Choi, JB Chujo, T Citron, Z Connors, M Cronin, N Csanad, M Csorgo, T Danley, TW Datta, A Daugherity, MS David, G DeBlasio, K Dehmelt, K Denisov, A Deshpande, A Desmond, EJ Dion, A Diss, PB Dixit, D Do, JH Drees, A Drees, KA Dumancic, M Durham, JM Durum, A Dusing, JP Elder, T Enokizono, A En'yo, H Esumi, S Fadem, B Fan, W Feege, N Fields, DE Finger, M Finger, M Fokin, SL Frantz, JE Franz, A Frawley, AD Fukuda, Y Gal, C Gallus, P Garg, P Ge, H Giordano, F Glenn, A Goto, Y Grau, N Greene, SV Perdekamp, MG Gunji, T Guragain, H Hachiya, T Haggerty, JS Hahn, KI Hamagaki, H Hamilton, HF Han, SY Hanks, J Hasegawa, S Haseler, TOS Hashimoto, K He, X Hemmick, TK Hill, JC Hill, K Hollis, RS Homma, K Hong, B Hoshino, T Hotvedt, N Huang, J Huang, S Imai, K Imrek, J Inaba, M Iordanova, A Isenhower, D Ito, Y Ivanishchev, D Jacak, BV Jezghani, M Ji, Z Jia, J Jiang, X Johnson, BM Jorjadze, V Jouan, D Jumper, DS Kanda, S Kang, JH Kapukchyan, D Karthas, S Kawall, D Kazantsev, AV Key, JA Khachatryan, V Khanzadeev, A Kim, C Kim, DJ Kim, EJ Kim, GW Kim, M Kimball, ML Kimelman, B Kincses, D Kistenev, E Kitamura, R Klatsky, J Kleinjan, D Kline, P Koblesky, T Komkov, B Kotler, JR Kotov, D Kudo, S Kurita, K Kurosawa, M Kwon, Y Lacey, R Lajoie, JG Lallow, EO Lebedev, A Lee, S Lee, SH Leitch, MJ Leung, YH Lewis, NA Li, X Li, X Lim, SH Liu, LD Liu, MX Loggins, VR Loggins, VR Lovasz, K Lynch, D Majoros, T Makdisi, YI Makek, M Malaev, M Manion, A Manko, VI Mannel, E Masuda, H McCumber, M McGaughey, PL McGlinchey, D McKinney, C Meles, A Mendez, AR Mendoza, M Mignerey, AC Mihalik, DE Milov, A Mishra, DK Mitchell, JT Mitsuka, G Miyasaka, S Mizuno, S Mohanty, AK Montuenga, P Moon, T Morrison, DP Morrow, SIM Moukhanova, TV Murakami, T Murata, J Mwai, A Nagai, K Nagashima, K Nagashima, T Nagle, JL Nagy, MI Nakagawa, I Nakagomi, H Nakano, K Nattrass, C Netrakanti, PK Niida, T Nishimura, S Nouicer, R Novak, T Novitzky, N Novotny, R Nyanin, AS O'Brien, E Ogilvie, CA Koop, JDO Osborn, JD Oskarsson, A Ottino, GJ Ozawa, K Pak, R Pantuev, V Papavassiliou, V Park, JS Park, S Pate, SF Patel, M Peng, JC Peng, W Perepelitsa, DV Perera, GDN Peressounko, DY PerezLara, CE Perry, J Petti, R Phipps, M Pinkenburg, C Pinson, R Pisani, RP Press, CJ Pun, A Purschke, ML Rak, J Ramson, BJ Ravinovich, I Read, KF Reynolds, D Riabov, V Riabov, Y Richford, D Rinn, T Rolnick, SD Rosati, M Rowan, Z Rubin, JG Runchey, J Safonov, AS Sahlmueller, B Saito, N Sakaguchi, T Sako, H Samsonov, V Sarsour, M Sato, K Sato, S Schaefer, B Schmoll, BK Sedgwick, K Seidl, R Sen, A Seto, R Sett, P Sexton, A Sharma, D Shein, I Shibata, TA Shigaki, K Shimomura, M Shioya, T Shukla, P Sickles, A Silva, CL Silva, JA Silvermyr, D Singh, BK Singh, CP Singh, V Slunecka, M Smith, KL Snowball, M Soltz, RA Sondheim, WE Sorensen, SP Sourikova, IV Stankus, PW Stepanov, M Stien, H Stoll, SP Sugitate, T Sukhanov, A Sumita, T Sun, J Syed, S Sziklai, J Takeda, A Taketani, A Tanida, K Tannenbaum, MJ Tarafdar, S Taranenko, A Tarnai, G Tieulent, R Timilsina, A Todoroki, T Tomasek, M Towell, CL Towell, R Towell, RS Tserruya, I Ueda, Y Ujvari, B van Hecke, HW Vazquez-Carson, S Velkovska, J Virius, M Vrba, V Vukman, N Wang, XR Wang, Z Watanabe, Y Watanabe, YS Wei, F White, AS Wong, CP Woody, CL Wysocki, M Xia, B Xu, C Xu, Q Xue, L Yalcin, S Yamaguchi, YL Yamamoto, H Yanovich, A Yin, P Yoo, JH Yoon, I Yu, H Yushmanov, IE Zajc, WA Zelenski, A Zharko, S Zhou, S Zou, L AF Adare, A. Aidala, C. Ajitanand, N. N. Akiba, Y. Alfred, M. Andrieux, V. Aoki, K. Apadula, N. Asano, H. Ayuso, C. Azmoun, B. Babintsev, V. Bai, M. Bandara, N. S. Bannier, B. Barish, K. N. Bathe, S. Bazilevsky, A. Beaumier, M. Beckman, S. Belmont, R. Berdnikov, A. Berdnikov, Y. Blau, D. S. Boer, M. Bok, J. S. Bownes, E. K. Boyle, K. Brooks, M. L. Bryslawskyj, J. Bumazhnov, V. Butler, C. Campbell, S. Roman, V. Canoa Cervantes, R. Chen, C. -H. Chi, C. Y. Chiu, M. Choi, I. J. Choi, J. B. Chujo, T. Citron, Z. Connors, M. Cronin, N. Csanad, M. Csorgo, T. Danley, T. W. Datta, A. Daugherity, M. S. David, G. DeBlasio, K. Dehmelt, K. Denisov, A. Deshpande, A. Desmond, E. J. Dion, A. Diss, P. B. Dixit, D. Do, J. H. Drees, A. Drees, K. A. Dumancic, M. Durham, J. M. Durum, A. Dusing, J. P. Elder, T. Enokizono, A. En'yo, H. Esumi, S. Fadem, B. Fan, W. Feege, N. Fields, D. E. Finger, M. Finger, M., Jr. Fokin, S. L. Frantz, J. E. Franz, A. Frawley, A. D. Fukuda, Y. Gal, C. Gallus, P. Garg, P. Ge, H. Giordano, F. Glenn, A. Goto, Y. Grau, N. Greene, S. V. Perdekamp, M. Grosse Gunji, T. Guragain, H. Hachiya, T. Haggerty, J. S. Hahn, K. I. Hamagaki, H. Hamilton, H. F. Han, S. Y. Hanks, J. Hasegawa, S. Haseler, T. O. S. Hashimoto, K. He, X. Hemmick, T. K. Hill, J. C. Hill, K. Hollis, R. S. Homma, K. Hong, B. Hoshino, T. Hotvedt, N. Huang, J. Huang, S. Imai, K. Imrek, J. Inaba, M. Iordanova, A. Isenhower, D. Ito, Y. Ivanishchev, D. Jacak, B. V. Jezghani, M. Ji, Z. Jia, J. Jiang, X. Johnson, B. M. Jorjadze, V. Jouan, D. Jumper, D. S. Kanda, S. Kang, J. H. Kapukchyan, D. Karthas, S. Kawall, D. Kazantsev, A. V. Key, J. A. Khachatryan, V. Khanzadeev, A. Kim, C. Kim, D. J. Kim, E. -J. Kim, G. W. Kim, M. Kimball, M. L. Kimelman, B. Kincses, D. Kistenev, E. Kitamura, R. Klatsky, J. Kleinjan, D. Kline, P. Koblesky, T. Komkov, B. Kotler, J. R. Kotov, D. Kudo, S. Kurita, K. Kurosawa, M. Kwon, Y. Lacey, R. Lajoie, J. G. Lallow, E. O. Lebedev, A. Lee, S. Lee, S. H. Leitch, M. J. Leung, Y. H. Lewis, N. A. Li, X. Li, X. Lim, S. H. Liu, L. D. Liu, M. X. Loggins, V-R Loggins, V. -R. Lovasz, K. Lynch, D. Majoros, T. Makdisi, Y. I. Makek, M. Malaev, M. Manion, A. Manko, V. I. Mannel, E. Masuda, H. McCumber, M. McGaughey, P. L. McGlinchey, D. McKinney, C. Meles, A. Mendez, A. R. Mendoza, M. Mignerey, A. C. Mihalik, D. E. Milov, A. Mishra, D. K. Mitchell, J. T. Mitsuka, G. Miyasaka, S. Mizuno, S. Mohanty, A. K. Montuenga, P. Moon, T. Morrison, D. P. Morrow, S. I. M. Moukhanova, T. V. Murakami, T. Murata, J. Mwai, A. Nagai, K. Nagashima, K. Nagashima, T. Nagle, J. L. Nagy, M. I. Nakagawa, I. Nakagomi, H. Nakano, K. Nattrass, C. Netrakanti, P. K. Niida, T. Nishimura, S. Nouicer, R. Novak, T. Novitzky, N. Novotny, R. Nyanin, A. S. O'Brien, E. Ogilvie, C. A. Koop, J. D. Orjuela Osborn, J. D. Oskarsson, A. Ottino, G. J. Ozawa, K. Pak, R. Pantuev, V. Papavassiliou, V. Park, J. S. Park, S. Pate, S. F. Patel, M. Peng, J. -C. Peng, W. Perepelitsa, D. V. Perera, G. D. N. Peressounko, D. 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Todoroki, T. Tomasek, M. Towell, C. L. Towell, R. Towell, R. S. Tserruya, I. Ueda, Y. Ujvari, B. van Hecke, H. W. Vazquez-Carson, S. Velkovska, J. Virius, M. Vrba, V. Vukman, N. Wang, X. R. Wang, Z. Watanabe, Y. Watanabe, Y. S. Wei, F. White, A. S. Wong, C. P. Woody, C. L. Wysocki, M. Xia, B. Xu, C. Xu, Q. Xue, L. Yalcin, S. Yamaguchi, Y. L. Yamamoto, H. Yanovich, A. Yin, P. Yoo, J. H. Yoon, I. Yu, H. Yushmanov, I. E. Zajc, W. A. Zelenski, A. Zharko, S. Zhou, S. Zou, L. CA PHENIX Collaboration TI Measurement of the relative yields of psi(2S) to psi(1S) mesons produced at forward and backward rapidity in p plus p, p plus Al, p + Au, and He-3+Au collisions at root S-NN=200 GeV SO PHYSICAL REVIEW C LA English DT Article ID PROTON-NUCLEUS COLLISIONS; HEAVY-ION COLLISIONS; PSI-SUPPRESSION; J/PSI; TEV; PHENIX AB The PHENIX Collaboration has measured the ratio of the yields of psi(2S) to psi(1S) mesons produced in p + p, p + Al, p + Au, and He-3+Au collisions at root S-NN = 200 GeV over the forward and backward rapidity intervals 1.2 < | y | < 2.2. We find that the ratio in p + p collisions is consistent with measurements at other collision energies. In collisions with nuclei, we find that in the forward (p-going or He-3-going) direction, the relative yield of psi(2S) mesons to psi(1S) mesons is consistent with the value measured in p + p collisions. However, in the backward (nucleus-going) direction, the psi(2S) meson is preferentially suppressed by a factor of similar to 2. This suppression is attributed in some models to the breakup of the weakly bound psi(2S) meson through final-state interactions with comoving particles, which have a higher density in the nucleus-going direction. These breakup effects may compete with color screening in a deconfined quark-gluon plasma to produce sequential suppression of excited quarkonia states. C1 [Daugherity, M. S.; Hamilton, H. F.; Isenhower, D.; Kimball, M. L.; Pinson, R.; Stien, H.; Towell, C. L.; Towell, R.; Towell, R. S.] Abilene Christian Univ, Abilene, TX 79699 USA. [Grau, N.] Augustana Univ, Dept Phys, Sioux Falls, SD 57197 USA. [Garg, P.; Singh, B. K.; Singh, C. P.; Singh, V.] Banaras Hindu Univ, Dept Phys, Varanasi 221005, Uttar Pradesh, India. [Mishra, D. K.; Mohanty, A. K.; Netrakanti, P. K.; Sett, P.; Shukla, P.] Bhabha Atom Res Ctr, Bombay 400085, Maharashtra, India. 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D. N.; Wang, X. R.; Wei, F.; Xu, C.; Yu, H.] New Mexico State Univ, Las Cruces, NM 88003 USA. [Adare, A.; Danley, T. W.; Frantz, J. E.; Pun, A.; Xia, B.] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA. [Read, K. F.; Silvermyr, D.; Stankus, P. W.; Wysocki, M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Jouan, D.] Univ Paris Saclay, Univ Paris Sud, CNRS IN2P3, IPN Orsay, Boite Postale, F-91406 Orsay, France. [Liu, L. D.; Yu, H.] Peking Univ, Beijing 100871, Peoples R China. [Adare, A.; Ivanishchev, D.; Khanzadeev, A.; Komkov, B.; Kotov, D.; Malaev, M.; Riabov, V.; Riabov, Y.; Samsonov, V.] Petersburg Nucl Phys Inst, PNPI, Gatchina 188300, Leningrad Regio, Russia. [Akiba, Y.; Aoki, K.; Asano, H.; Bazilevsky, A.; Berdnikov, A.; Enokizono, A.; En'yo, H.; Goto, Y.; Hachiya, T.; Hashimoto, K.; Kurosawa, M.; Miyasaka, S.; Mizuno, S.; Murakami, T.; Murata, J.; Nakagawa, I.; Nakagomi, H.; Nakano, K.; Park, S.; Seidl, R.; Shibata, T. -A.; Sumita, T.; Taketani, A.; Todoroki, T.; Watanabe, Y.] RIKEN Nishina Ctr Accelerator Based Sci, Wako, Saitama 3510198, Japan. [Akiba, Y.; Bathe, S.; Boyle, K.; Chen, C. -H.; Connors, M.; Deshpande, A.; Goto, Y.; Hachiya, T.; Kurosawa, M.; Mitsuka, G.; Nakagawa, I.; Nouicer, R.; Seidl, R.; Taketani, A.; Tanida, K.; Wang, X. R.; Watanabe, Y.; Yamaguchi, Y. L.] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Enokizono, A.; Hashimoto, K.; Kurita, K.; Masuda, H.; Murata, J.; Nagashima, T.] Rikkyo Univ, Dept Phys, Toshima Ku, 3-34-1 Nishi Ikebukuro, Tokyo 1718501, Japan. [Berdnikov, A.; Berdnikov, Y.; Kotov, D.; Riabov, Y.; Safonov, A. S.; Zharko, S.] St Petersburg State Polytech Univ, St Petersburg 195251, Russia. [Adare, A.; Kim, M.; Park, J. S.; Park, S.; Tanida, K.; Yoon, I.] Seoul Natl Univ, Dept Phys & Astron, Seoul 151742, South Korea. [Ajitanand, N. N.; Jia, J.; Lacey, R.; Mwai, A.; Reynolds, D.; Taranenko, A.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Adare, A.; Apadula, N.; Bannier, B.; Bazilevsky, A.; Berdnikov, A.; Roman, V. Canoa; Cervantes, R.; Cronin, N.; Datta, A.; Dehmelt, K.; Deshpande, A.; Dion, A.; Dixit, D.; Drees, A.; Fan, W.; Feege, N.; Gal, C.; Garg, P.; Ge, H.; Hanks, J.; Hemmick, T. K.; Jacak, B. V.; Ji, Z.; Jorjadze, V.; Karthas, S.; Khachatryan, V.; Kline, P.; Lee, S. H.; Leung, Y. H.; Manion, A.; Mihalik, D. E.; Novitzky, N.; Park, S.; PerezLara, C. E.; Sahlmueller, B.; Sharma, D.; Sun, J.; Yalcin, S.; Yamaguchi, Y. L.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA. [Nattrass, C.; Read, K. F.; Schmoll, B. K.; Sen, A.; Sorensen, S. P.] Univ Tennessee, Knoxville, TN 37996 USA. [Miyasaka, S.; Nagai, K.; Nakano, K.; Shibata, T. -A.] Tokyo Inst Technol, Dept Phys, Meguro Ku, Tokyo 1528551, Japan. [Chujo, T.; Esumi, S.; Fukuda, Y.; Inaba, M.; Kudo, S.; Mizuno, S.; Nakagomi, H.; Niida, T.; Ozawa, K.; Sato, K.; Shioya, T.; Todoroki, T.; Yamamoto, H.] Univ Tsukuba, Ctr Integrated Res Fundamental Sci & Engn, Tsukuba, Ibaraki 305, Japan. [Greene, S. V.; Huang, S.; Morrow, S. I. M.; Peng, W.; Schaefer, B.; Tarafdar, S.; Velkovska, J.; Xu, Q.] Vanderbilt Univ, Nashville, TN 37235 USA. [Citron, Z.; Dumancic, M.; Milov, A.; Ravinovich, I.; Tarafdar, S.; Tserruya, I.] Weizmann Inst Sci, IL-76100 Rehovot, Israel. [Csorgo, T.; Novak, T.; Sziklai, J.] Hungarian Acad Sci Wigner RCP, Inst Particle & Nucl Phys, Wigner Res Ctr Phys, RMKI, POB 49, H-1525 Budapest 114, Hungary. [Do, J. H.; Kang, J. H.; Kwon, Y.; Lee, S.; Lim, S. H.; Moon, T.] Yonsei Univ, IPAP, Seoul 120749, South Korea. [Makek, M.; Vukman, N.] Univ Zagreb, Fac Sci, Dept Phys, Bijenicka 32, HR-10002 Zagreb, Croatia. RP Adare, A (reprint author), Univ Colorado, Boulder, CO 80309 USA. EM akiba@rcf.rhic.bnl.gov NR 57 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 MAR 9 PY 2017 VL 95 IS 3 DI 10.1103/PhysRevC.95.034904 PG 10 WC Physics, Nuclear SC Physics GA EN5BX UT WOS:000396021700004 ER PT J AU Hong, F Yue, B Hirao, N Liu, Z Chen, B AF Hong, Fang Yue, Binbin Hirao, Naohisa Liu, Zhenxian Chen, Bin TI Significant improvement in Mn2O3 transition metal oxide electrical conductivity via high pressure SO SCIENTIFIC REPORTS LA English DT Article ID LITHIUM-ION BATTERIES; EARTHS LOWER MANTLE; WATER OXIDATION; ANODE MATERIALS; MANGANESE OXIDE; SPIN TRANSITION; SUPERCONDUCTIVITY; NANOPARTICLES; CELLS; IRON AB Highly efficient energy storage is in high demand for next-generation clean energy applications. As a promising energy storage material, the application of Mn2O3 is limited due to its poor electrical conductivity. Here, high-pressure techniques enhanced the electrical conductivity of Mn2O3 significantly. In situ synchrotron micro X-Ray diffraction, Raman spectroscopy and resistivity measurement revealed that resistivity decreased with pressure and dramatically dropped near the phase transition. At the highest pressure, resistivity reduced by five orders of magnitude and the sample showed metal-like behavior. More importantly, resistivity remained much lower than its original value, even when the pressure was fully released. This work provides a new method to enhance the electronic properties of Mn2O3 using high-pressure treatment, benefiting its applications in energy-related fields. C1 [Hong, Fang; Yue, Binbin; Chen, Bin] Ctr High Pressure Sci & Technol Adv Res, 1690 Cailun Rd Pudong, Shanghai 201203, Peoples R China. [Hong, Fang; Yue, Binbin] Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Hirao, Naohisa] SPring 8 JASRI, 1-1-1 Kouto, Sayo Gun, Hyogo 6795198, Japan. [Liu, Zhenxian] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. RP Yue, B; Chen, B (reprint author), Ctr High Pressure Sci & Technol Adv Res, 1690 Cailun Rd Pudong, Shanghai 201203, Peoples R China.; Yue, B (reprint author), Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM byue@lbl.gov; chenbin@hpstar.ac.cn FU NSAF [U1530402] FX The authors acknowledge support from the NSAF (Grant No: U1530402). F. H. and B. B. Y. acknowledge the usage of beam time at Beamline 10XU in Spring-8 (PN: 2014B1254) and beam time at 1.4.4 in the Advanced Light Source at Lawrence Berkeley National Laboratory. F. H. acknowledges Dr. Feng Ke for the kind discussion of the electrical measurement under high pressure. All authors thank Freyja O'Toole for her careful revision of the manuscript. NR 40 TC 0 Z9 0 U1 8 U2 8 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 MAR 9 PY 2017 VL 7 AR 44078 DI 10.1038/srep44078 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN6TP UT WOS:000396136600001 PM 28276479 ER PT J AU Yiu, Y Le, MD Toft-Peterson, R Ehlers, G McQueeney, RJ Vaknin, D AF Yiu, Yuen Le, Manh Duc Toft-Peterson, Rasmus Ehlers, Georg McQueeney, Robert J. Vaknin, David TI Hybrid excitations due to crystal field, spin-orbit coupling, and spin waves in LiFePO4 SO PHYSICAL REVIEW B LA English DT Article ID LITHIUM BATTERIES; PHOSPHO-OLIVINES; DIFFUSION; PHASE AB We report on the spinwaves and crystal field excitations in single crystal LiFePO4 by inelastic neutron scattering over a wide range of temperatures, below and above the antiferromagnetic transition of this system. In particular, we find extra excitations below TN = 50 K that are nearly dispersionless and are most intense around magnetic zone centers. We show that these excitations correspond to transitions between thermally occupied excited states of Fe2+ due to splitting of the S = 2 levels that arise from the crystal field and spin-orbit interactions. These excitations are further amplified by the highly distorted nature of the oxygen octahedron surrounding the iron atoms. Above T-N, magnetic fluctuations are observed up to at least 720 K, with an additional inelastic excitation around 4 meV, which we attribute to single-ion effects, as its intensity weakens slightly at 720 K compared to 100 K, which is consistent with the calculated cross sections using a single-ion model. Our theoretical analysis, using the MF-RPA model, provides both detailed spectra of the Fe d shell and estimates of the average ordered magnetic moment and TN. By applying the MF-RPA model to a number of existing spin-wave results from other LiMPO4 (M = Mn, Co, and Ni), we are able to obtain reasonable predictions for the moment sizes and transition temperatures. C1 [Yiu, Yuen; McQueeney, Robert J.; Vaknin, David] Iowa State Univ, Ames Lab, DMSE, Ames, IA 50011 USA. [Yiu, Yuen; McQueeney, Robert J.; Vaknin, David] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Le, Manh Duc] Rutherford Appleton Lab, ISIS Neutron & Muon Source, Didcot OX11 0QX, Oxon, England. [Toft-Peterson, Rasmus] Helmholtz Zentrum Berlin Mat & Energie, Berlin, Germany. [Ehlers, Georg] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN USA. RP Yiu, Y (reprint author), Iowa State Univ, Ames Lab, DMSE, Ames, IA 50011 USA.; Yiu, Y (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-AC02-07CH11358]; U.S. Department of Energy, Office of Basic Energy Sciences, Scientific Users Facilities Division FX We thank Jens Jensen for very detailed and fruitful discussions. Research at Ames Laboratory is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Contract No. DE-AC02-07CH11358. Use of the Spallation Neutron Source at the Oak Ridge National Laboratory is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Scientific Users Facilities Division. NR 38 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 MAR 9 PY 2017 VL 95 IS 10 AR 104409 DI 10.1103/PhysRevB.95.104409 PG 7 WC Physics, Condensed Matter SC Physics GA EN4UI UT WOS:000396002000001 ER PT J AU Gerlits, O Keen, DA Blakeley, MP Louis, JM Weber, IT Kovalevskyk, A AF Gerlits, Oksana Keen, David A. Blakeley, Matthew P. Louis, John M. Weber, Irene T. Kovalevskyk, Andrey TI Room Temperature Neutron Crystallography of Drug Resistant HIV-1 Protease Uncovers Limitations of X-ray Structural Analysis at 100 K SO JOURNAL OF MEDICINAL CHEMISTRY LA English DT Article ID VIRUS TYPE-1 PROTEASE; CRYSTAL-STRUCTURE; CLINICAL INHIBITORS; MOLECULAR-DYNAMICS; HYDROGEN-BOND; MECHANISM; MUTATIONS; COMPLEX; MUTANT; SIMULATIONS AB HIV-1 protease inhibitors are crucial for treatment of HIV-1/AIDS, but their effectiveness is thwarted by rapid emergence of drug resistance. To better understand binding of clinical inhibitors to resistant HIV-1 protease, we used room -temperature joint X-ray/neutron (XN) crystallography to obtain an atomic-resolution structure of the protease triple mutant (V321/147V/V821) in complex with amprenavir. The XN structure reveals a D+ ion located midway between the inner 061 oxygen atoms of the catalytic aspartic acid residues. Comparison of the current XN structure with our previous XN structure of the wild-type HIV-1 proteaseamprenavir complex suggests that the three mutations do not significantly alter the drug enzyme interactions. This is in contrast to the observations in previous 100 K X-ray structures of these complexes that indicated loss of interactions by the drug with the triple mutant protease. These findings, thus, uncover limitations of structural analysis of drug binding using X-ray structures obtained at 100 K. C1 [Gerlits, Oksana] Univ Tennessee, UT ORNL Joint Inst Biol Sci, Knoxville, TN 37996 USA. [Keen, David A.] ISIS Facil, Rutherford Appleton Lab, Harwell Campus, Didcot OX11 0QX, Oxon, England. [Blakeley, Matthew P.] Inst Laue Langevin, Large Scale Struct Grp, 71 Ave Martyrs, F-38000 Grenoble, France. [Louis, John M.] Natl Inst Hlth, Natl Inst Diabet & Digest & Kidney Dis, DHHS, Lab Chem Phys, Bethesda, MD 20892 USA. [Weber, Irene T.] Georgia State Univ, Dept Biol & Chem, Atlanta, GA 30302 USA. [Kovalevskyk, Andrey] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. RP Kovalevskyk, A (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. EM kovalevskyay@ornl.gov OI Blakeley, Matthew/0000-0002-6412-4358 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Biological and Environmental Research; NIH [R01GM02920]; NIDDK, National Institutes of Health; Intramural AIDS-Targeted Program of the Office of the Director, NIH; DOE [DE-AC05-00OR22725] FX This research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The Office of Biological and Environmental Research supported research at Oak Ridge National Laboratory's Center for Structural Molecular Biology (CSMB), using facilities supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The authors thank Institut Laue Langevin (beamline LADI-III) for awarded neutron beamtime. I.T.W. was partly supported by NIH grant R01GM02920. J.M.L. was supported by the Intramural Research Program of the NIDDK, National Institutes of Health and the Intramural AIDS-Targeted Program of the Office of the Director, NIH. Notice: This manuscript has been authored by UT-Battelle LLC under DOE Contract No. DE-AC05-00OR22725. NR 53 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0022-2623 EI 1520-4804 J9 J MED CHEM JI J. Med. Chem. PD MAR 9 PY 2017 VL 60 IS 5 BP 2018 EP 2025 DI 10.1021/acs.jmedchem.6b01767 PG 8 WC Chemistry, Medicinal SC Pharmacology & Pharmacy GA EN9BQ UT WOS:000396296100027 PM 28195728 ER PT J AU Ha, G Cho, MH Namkung, W Power, JG Doran, DS Wisniewski, EE Conde, M Gai, W Liu, W Whiteford, C Gao, Q Kim, KJ Zholents, A Sun, YE Jing, C Piot, P AF Ha, G. Cho, M. H. Namkung, W. Power, J. G. Doran, D. S. Wisniewski, E. E. Conde, M. Gai, W. Liu, W. Whiteford, C. Gao, Q. Kim, K. -J. Zholents, A. Sun, Y. -E Jing, C. Piot, P. TI Precision Control of the Electron Longitudinal Bunch Shape Using an Emittance-Exchange Beam Line SO PHYSICAL REVIEW LETTERS LA English DT Article ID WAKEFIELD ACCELERATOR; GENERATION AB We report on the experimental generation of relativistic electron bunches with a tunable longitudinal bunch shape. A longitudinal bunch-shaping (LBS) beam line, consisting of a transverse mask followed by a transverse-to-longitudinal emittance exchange (EEX) beam line, is used to tailor the longitudinal bunch shape (or current profile) of the electron bunch. The mask shapes the bunch's horizontal profile, and the EEX beam line converts it to a corresponding longitudinal profile. The Argonne wakefield accelerator rf photoinjector delivers electron bunches into a LBS beam line to generate a variety of longitudinal bunch shapes. The quality of the longitudinal bunch shape is limited by various perturbations in the exchange process. We develop a simple method, based on the incident slope of the bunch, to significantly suppress the perturbations. C1 [Ha, G.; Cho, M. H.; Namkung, W.] POSTECH, Pohang 37673, Gyeongbuk, South Korea. [Power, J. G.; Doran, D. S.; Wisniewski, E. E.; Conde, M.; Gai, W.; Liu, W.; Whiteford, C.; Gao, Q.; Kim, K. -J.; Zholents, A.; Sun, Y. -E] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Jing, C.] Euclid TechLabs, Solon, OH 44139 USA. [Piot, P.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Ha, G (reprint author), POSTECH, Pohang 37673, Gyeongbuk, South Korea. FU POSTECH; Department of Energy, Office of High Energy Physics [DE-AC02-06CH11357] FX This work is supported by POSTECH and Department of Energy, Office of High Energy Physics, 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 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD MAR 9 PY 2017 VL 118 IS 10 AR 104801 DI 10.1103/PhysRevLett.118.104801 PG 6 WC Physics, Multidisciplinary SC Physics GA EN5LR UT WOS:000396047500002 PM 28339245 ER PT J AU Hudson, MH Dolzhnikov, DS Filatov, AS Janke, EM Jang, J Lee, B Sun, CJ Talapin, DV AF Hudson, Margaret H. Dolzhnikov, Dmitriy S. Filatov, Alexander S. Janke, Eric M. Jang, Jaeyoung Lee, Byeongdu Sun, Chengjun Talapin, Dmitri V. TI New Forms of CdSe: Molecular Wires, Gels, and Ordered Mesoporous Assemblies SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID FIELD-EFFECT TRANSISTORS; COLLOIDAL NANOCRYSTALS; QUANTUM DOTS; SOLAR-CELLS; METAL CHALCOGENIDES; PORE ORGANIZATION; SCALE SYNTHESIS; GAS SEPARATION; SEEDED GROWTH; CDE E AB This work investigates the structure and properties of soluble chalcogenidocadmates, a molecular form of cadmium chalcogenides with unprecedented one-dimensional bonding motifs. The single crystal X-ray structure reveals that sodium selenocadmate consists of infinite one-dimensional wires of (Cd2Se3)(n)2(n-) charge balanced by Na+ and stabilized by coordinating solvent molecules. Exchanging the sodium cation with tetraethylammonium or didodecyldimethylammonium expands the versatility of selenocadmate by improving its solubility in a variety of polar and nonpolar solvents without changing the anion structure and properties. The introduction of a micelle-forming cationic surfactant allows for the templating of selenocadmate, or the analogous telluride species, to create ordered organic-inorganic hybrid CdSe or CdTe mesostructures. Finally, the interaction of selenocadmate "wires" with Cd2+ ions creates an unprecedented gel-like form of stoichiometric CdSe. We also demonstrate that these low-dimensional CdSe species show characteristic semiconductor behavior, and can be used in photodetectors and field-effect transistors. C1 [Hudson, Margaret H.; Dolzhnikov, Dmitriy S.; Filatov, Alexander S.; Janke, Eric M.; Jang, Jaeyoung; Talapin, Dmitri V.] Univ Chicago, Dept Chem, Chicago, IL 60637 USA. [Hudson, Margaret H.; Dolzhnikov, Dmitriy S.; Filatov, Alexander S.; Janke, Eric M.; Jang, Jaeyoung; Talapin, Dmitri V.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Lee, Byeongdu; Sun, Chengjun] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Talapin, Dmitri V.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Jang, Jaeyoung] Hanyang Univ, Dept Energy Engn, Seoul 133791, South Korea. 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 NSF [CHE-1611331, DMR-1629601]; Department of Defense (DOD) Air Force Office of Scientific Research [FA9550-14-1-0367]; II-VI Foundation; MICCoM as part of the Computational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; US Department of Energy-Basic Energy Sciences; Canadian Light Source; Advanced Photon Source; DOE Office of Science [DE-AC02-06CH11357] FX The authors thank Danny Haubold for assistance with TEM and Michael A. Boles for help with editing. This work was supported by the NSF under Awards CHE-1611331 and DMR-1629601, the Department of Defense (DOD) Air Force Office of Scientific Research under Grant FA9550-14-1-0367, and by the II-VI Foundation. B.L. and D. V. T. were supported by MICCoM as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. 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. This work used resources of the Advanced Photon Source and Center for Nanoscale Materials, a U.S. Department of Energy (DOE) Office of Science User Facilities operated for the DOE Office of Science by Argonne National Laboratory under Contract DE-AC02-06CH11357. NR 66 TC 0 Z9 0 U1 2 U2 2 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 8 PY 2017 VL 139 IS 9 BP 3368 EP 3377 DI 10.1021/jacs.6b10077 PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA EN7MA UT WOS:000396185700016 PM 28145701 ER PT J AU Shearer, MJ Samad, L Zhang, Y Zhao, YZ Puretzky, A Eliceir, KW Wright, JC Hamers, RJ Jin, S AF Shearer, Melinda J. Samad, Leith Zhang, Yi Zhao, Yuzhou Puretzky, Alexander Eliceir, Kevin W. Wright, John C. Hamers, Robert J. Jin, Song TI Complex and Noncentrosymmetric Stacking of Layered Metal Dichalcogenide Materials Created by Screw Dislocations SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID CHEMICAL-VAPOR-DEPOSITION; TWISTED BILAYER MOS2; DRIVEN GROWTH; FEW-LAYER; VERTICAL HETEROSTRUCTURES; MOLYBDENUM-DISULFIDE; ELECTRONIC-STRUCTURE; MONOLAYER MOS2; RAMAN MODES; SHEAR MODES AB The interesting and tunable properties of layered metal dichalcogenides heavily depend on their phase and layer stacking. Here, we show and explain how the layer stacking and physical properties of WSe2 are influenced by screw dislocations. A one-to-one correlation of atomic force microscopy and high-and low-frequency Raman spectroscopy of many dislocated WSe2 nanoplates reveals variations in the number and shapes of dislocation spirals and different layer stackings that are determined by the number, rotation, and location of the dislocations. Plates with triangular dislocation spirals form noncentrosymmetric stacking that gives rise to strong second -harmonic generation and enhanced photoluminescence, plates with hexagonal dislocation spirals form the bulk 2H layer stacking commonly observed, and plates containing mixed dislocation shapes have intermediate noncentrosymmetric stackings with mixed properties. Multiple dislocation cores and other complexities can lead to more complex stackings and properties. These previously unobserved properties and layer stackings in WSe2 will be interesting for spintronics and valleytronics. C1 [Shearer, Melinda J.; Samad, Leith; Zhang, Yi; Zhao, Yuzhou; Wright, John C.; Hamers, Robert J.; Jin, Song] Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. [Puretzky, Alexander] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Eliceir, Kevin W.] Univ Wisconsin, Lab Opt & Computat Instrumentat, Madison, WI 53706 USA. RP Hamers, RJ; Jin, S (reprint author), Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. EM rjhamers@chem.wisc.edu; jin@chem.wisc.edu RI Jin, Song/B-4300-2008; OI Shearer, Melinda/0000-0001-6121-3614; Hamers, Robert/0000-0003-3821-9625 FU Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-FG02-09ER46664]; National Science Foundation [DGE-1256259]; Graduate School at the University of Wisconsin-Madison; Wisconsin Alumni Research Foundation; U.S Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Office of the Vice Chancellor for Research and Graduate Education at the University of Wisconsin-Madison FX This research is supported by the Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under Award DE-FG02-09ER46664. M.J.S. and L.S. also thank the National Science Foundation Graduate Research Fellowship Program under Grant No. DGE-1256259 for support. Support was also provided by the Graduate School and the Office of the Vice Chancellor for Research and Graduate Education at the University of Wisconsin-Madison with funding from the Wisconsin Alumni Research Foundation. The authors also thank Professor Bruce Parkinson for supplying the 2H-WSe2 single crystal. The low-frequency Raman spectroscopy was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. M.J.S. would like to thank Dr. David Gosztola for helping with the photoluminescence and absorbance measurements performed at the Center for Nanoscale Materials at Argonne National Laboratory, which is supported by the U.S Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. MJ.S. and L.S. would like to thank Dr. Josh Weber for his help conducting the second harmonic generation measurements, performed at the Laboratory for Optical and Computational Instrumentation at UW-Madison. 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 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD MAR 8 PY 2017 VL 139 IS 9 BP 3496 EP 3504 DI 10.1021/jacs.6b12559 PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EN7MA UT WOS:000396185700030 PM 28177621 ER PT J AU Gur, S Frantziskonis, GN Pannala, S Daw, CS AF Gur, Sourav Frantziskonis, George N. Pannala, Sreekanth Daw, C. Stuart TI Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis SO INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH LA English DT Article; Proceedings Paper CT 251st National Meeting of the American-Chemical-Society (ACS) CY 2016 CL San Diego, CA SP Amer Chem Soc ID LIPSCHITZ EXPONENT; DIFFUSION PROBLEMS; IR(111) SURFACES; MODULUS MAXIMA; SURROGATE DATA; CO OXIDATION; TRANSFORM; SERIES; CRACK; BISTABILITY AB We report results from a numerical study of multi-time-scale bistable dynamics for CO oxidation on a catalytic surface in a flowing, well mixed gas stream. The problem is posed in terms of surface and gas-phase submodels that dynamically interact in the presence of stochastic perturbations, reflecting the impact of molecular-scale fluctuations on the surface and turbulence in the gas. Wavelet-based methods are used to encode and characterize the temporal dynamics produced by each submodel and detect the onset of sudden state shifts (bifurcations) caused by nonlinear kinetics. When impending state shifts are detected, a more accurate but computationally expensive integration scheme can be used. This appears to make it possible, at least in some cases, to decrease the net computational burden associated with simulating multi-time-scale, nonlinear reacting systems by limiting the amount of time in which the more expensive integration schemes are required. Critical to achieving this is being able to detect unstable temporal transitions such as the bistable shifts in the example problem considered here. Our results indicate that a unique wavelet-based algorithm based on the Lipschitz exponent is capable of making such detections, even under noisy conditions, and may find applications in critical transition detection problems beyond catalysis. C1 [Gur, Sourav; Frantziskonis, George N.] Univ Arizona, Dept Civil Engn & Engn Mech, Tucson, AZ 85721 USA. [Frantziskonis, George N.] Univ Arizona, Dept Mat Sci & Engn, Tucson, AZ 85721 USA. [Pannala, Sreekanth] SABIC, Sugar Land, TX 77478 USA. [Daw, C. Stuart] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Frantziskonis, GN (reprint author), Univ Arizona, Dept Civil Engn & Engn Mech, Tucson, AZ 85721 USA.; Frantziskonis, GN (reprint author), Univ Arizona, Dept Mat Sci & Engn, Tucson, AZ 85721 USA.; Daw, CS (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM frantzis@email.arizona.edu; dawcs@ornl.gov FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, by UT-Battelle [DE-AC05-00OR22725] FX Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, by UT-Battelle under Contract No. DE-AC05-00OR22725, LLC, for the U.S. Department of Energy. NR 64 TC 0 Z9 0 U1 2 U2 2 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 MAR 8 PY 2017 VL 56 IS 9 BP 2393 EP 2406 DI 10.1021/acs.iecr.6b04407 PG 14 WC Engineering, Chemical SC Engineering GA EN7LW UT WOS:000396185300007 ER PT J AU Zwolak, M Zurek, WH AF Zwolak, Michael Zurek, Wojciech H. TI Redundancy of einselected information in quantum Darwinism: The irrelevance of irrelevant environment bits SO PHYSICAL REVIEW A LA English DT Article ID SPIN ENVIRONMENTS; DECOHERENCE AB The objective, classicalworld emerges from the underlying quantum substrate via the proliferation of redundant copies of selected information into the environment, which acts as a communication channel, transmitting that information to observers. These copies are independently accessible, allowing many observers to reach consensus about the state of a quantum system via its imprints in the environment. Quantum Darwinism recognizes that the redundancy of information is thus central to the emergence of objective reality in the quantum world. However, in addition to the "quantum system of interest,"there are many other systems "of no interest" in the Universe that can imprint information on the common environment. There is therefore a danger that the information of interest will be diluted with irrelevant bits, suppressing the redundancy responsible for objectivity. We show that mixing of the relevant (the "wheat") and irrelevant (the "chaff") bits of information makes little quantitative difference to the redundancy of the information of interest. Thus, we demonstrate that it does not matter whether one separates the wheat (relevant information) from the (irrelevant) chaff: The large redundancy of the relevant information survives dilution, providing evidence of the objective, effectively classical world. C1 [Zwolak, Michael] Oregon State Univ, Dept Phys, Corvallis, OR 97331 USA. [Zurek, Wojciech H.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Zwolak, M (reprint author), Oregon State Univ, Dept Phys, Corvallis, OR 97331 USA. EM mpzwolak@gmail.com FU U.S. Department of Energy through the LANL/LDRD Program; Foundational Questions Institute Grant [2015-144057] FX We would like to thank Marek Rams for helpful discussions and the Center for Integrated Quantum Science and Technology (IQST) and the University of Ulm, where part of this work was carried out. This research was supported in part by the U.S. Department of Energy through the LANL/LDRD Program and by the Foundational Questions Institute Grant No. 2015-144057 on "Physics of What Happens". NR 26 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 2469-9926 EI 2469-9934 J9 PHYS REV A JI Phys. Rev. A PD MAR 8 PY 2017 VL 95 IS 3 AR 030101 DI 10.1103/PhysRevA.95.030101 PG 5 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA EN4MW UT WOS:000395982600001 ER PT J AU Tian, Y Jia, S Cava, RJ Zhong, RD Schneeloch, J Gu, GD Burch, KS AF Tian, Yao Jia, Shuang Cava, R. J. Zhong, Ruidan Schneeloch, John Gu, Genda Burch, Kenneth S. TI Understanding the evolution of anomalous anharmonicity in Bi2Te3-xSe(x) SO PHYSICAL REVIEW B LA English DT Article ID THERMAL-CONDUCTIVITY; RAMAN-SCATTERING; SOFT MODE; PHONONS; DEPENDENCE; DECAY AB The anharmonic effect in thermoelectrics has been a central topic for decades in both condensed matter physics and material science. However, despite the long-believed strong and complex anharmonicity in the Bi2Te3-x Se-x series, experimental verification of anharmonicity and its evolution with doping remains elusive. We fill this important gap with high-resolution, temperature-dependent Raman spectroscopy in high-quality single crystals of Bi2Te3, Bi2Te2Se, and Bi2Se3 over the temperature range from 4 to 293 K. Klemens's model was employed to explain the renormalization of their phonon linewidths. The phonon energies of Bi2Se3 and Bi2Te3 are analyzed in detail from three aspects: lattice expansion, cubic anharmonicity, and quartic anharmonicity. For the first time, we explain the evolution of anharmonicity in various phonon modes and across the series. In particular, we find that the interplay between cubic and quartic anharmonicity is governed by their distinct dependence on the phonon density of states, providing insights into anomalous anharmonicity designing of new thermoelectrics. C1 [Tian, Yao] Univ Toronto, Dept Phys, Toronto, ON M5S 1A7, Canada. [Tian, Yao] Univ Toronto, Inst Opt Sci, Toronto, ON M5S 1A7, Canada. [Jia, Shuang; Cava, R. J.] Princeton Univ, Dept Chem, Princeton, NJ 08540 USA. [Zhong, Ruidan; Schneeloch, John; Gu, Genda] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Burch, Kenneth S.] Boston Coll, Dept Phys, 140 Commonwealth Ave, Chestnut Hill, MA 02467 USA. [Jia, Shuang] Peking Univ, Sch Phys, Beijing 100871, Peoples R China. RP Burch, KS (reprint author), Boston Coll, Dept Phys, 140 Commonwealth Ave, Chestnut Hill, MA 02467 USA. EM ks.burch@bc.edu FU NSERC; CFI; ORF; National Science Foundation [DMR1410846]; NSF MRSEC Program [NSF DMR 1420541]; [DE-SC00112704] FX Work at the University of Toronto was supported by the NSERC, CFI, and ORF, and K.S.B. acknowledges support from the National Science Foundation (Grant No. DMR1410846). Work performed at Brookhaven was funded through Contract No. DE-SC00112704. The crystal growth at Princeton University was supported by the NSF MRSEC Program, Grant No. NSF DMR 1420541. NR 37 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 MAR 8 PY 2017 VL 95 IS 9 AR 094104 DI 10.1103/PhysRevB.95.094104 PG 7 WC Physics, Condensed Matter SC Physics GA EN4SE UT WOS:000395996400003 ER PT J AU Cho, K Fente, A Teknowijoyo, S Tanatar, MA Joshi, KR Nusran, NM Kong, T Meier, WR Kaluarachchi, U Guillamon, I Suderow, H Bud'ko, SL Canfield, PC Prozorov, R AF Cho, Kyuil Fente, A. Teknowijoyo, S. Tanatar, M. A. Joshi, K. R. Nusran, N. M. Kong, T. Meier, W. R. Kaluarachchi, U. Guillamon, I. Suderow, H. Bud'ko, S. L. Canfield, P. C. Prozorov, R. TI Nodeless multiband superconductivity in stoichiometric single-crystalline CaKFe4As4 SO PHYSICAL REVIEW B LA English DT Article ID SCANNING TUNNELING SPECTROSCOPY; HIGH-TEMPERATURE SUPERCONDUCTIVITY; FE-BASED SUPERCONDUCTORS; PENETRATION DEPTH; MGB2 AB Measurements of the London penetration depth Delta lambda(T) and tunneling conductance in single crystals of the recently discovered stoichiometric iron-based superconductor CaKFe4As4 (CaK1144) show nodeless, two-effective-gap superconductivity with a larger gap of about 6-10 meV and a smaller gap of about 1-4 meV. Having a critical temperature T-c,T-onset approximate to 35.8 K, this material behaves similar to slightly overdoped (Ba1-x K-x) Fe2As2 (e.g., x = 0.54, T-c approximate to 34 K), a known multigap s(+/-) superconductor. We conclude that the superconducting behavior of stoichiometric CaK1144 demonstrates that two-gap s(perpendicular to) superconductivity is an essential property of high-temperature superconductivity in iron-based superconductors, independent of the degree of substitutional disorder. C1 [Cho, Kyuil; Teknowijoyo, S.; Tanatar, M. A.; Joshi, K. R.; Nusran, N. M.; Kong, T.; Meier, W. R.; Kaluarachchi, U.; Bud'ko, S. L.; Canfield, P. C.; Prozorov, R.] Ames Lab, Ames, IA 50011 USA. [Cho, Kyuil; Teknowijoyo, S.; Tanatar, M. A.; Joshi, K. R.; Nusran, N. M.; Kong, T.; Meier, W. R.; Kaluarachchi, U.; Bud'ko, S. L.; Canfield, P. C.; Prozorov, R.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Fente, A.; Guillamon, I.; Suderow, H.] Univ Autonoma Madrid, Lab Bajas Temp, Unidad Asociada UAM CSIC, Dept Fis Mat Condensada,Inst Nicolas Cabrera & Co, E-28049 Madrid, Spain. RP Prozorov, R (reprint author), Ames Lab, Ames, IA 50011 USA.; Prozorov, R (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. EM prozorov@ameslab.gov NR 38 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 MAR 8 PY 2017 VL 95 IS 10 AR 100502 DI 10.1103/PhysRevB.95.100502 PG 5 WC Physics, Condensed Matter SC Physics GA EN4UG UT WOS:000396001800001 ER PT J AU Mohacsi, I Vartiainen, I Rosner, B Guizar-Sicairos, M Guzenko, VA McNulty, I Winarski, R Holt, MV David, C AF Mohacsi, Istvan Vartiainen, Ismo Rosner, Benedikt Guizar-Sicairos, Manuel Guzenko, Vitaliy A. McNulty, Ian Winarski, Robert Holt, Martin V. David, Christian TI Interlaced zone plate optics for hard X-ray imaging in the 10 nm range SO SCIENTIFIC REPORTS LA English DT Article ID MULTILAYER LAUE LENSES; NEAR-FIELD STACKING; HIGH-EFFICIENCY; DIFFRACTIVE OPTICS; RESOLUTION; MICROSCOPY; PTYCHOGRAPHY; MIRRORS; REGIME; RATIO AB Multi-keV X-ray microscopy has been particularly successful in bridging the resolution gap between optical and electron microscopy. However, resolutions below 20 nm are still considered challenging, as high throughput direct imaging methods are limited by the availability of suitable optical elements. In order to bridge this gap, we present a new type of Fresnel zone plate lenses aimed at the sub-20 and the sub-10 nm resolution range. By extending the concept of double-sided zone plate stacking, we demonstrate the doubling of the effective line density and thus the resolution and provide large aperture, singlechip optical devices with 15 and 7 nm smallest zone widths. The detailed characterization of these lenses shows excellent optical properties with focal spots down to 7.8 nm. Beyond wave front characterization, the zone plates also excel in typical imaging scenarios, verifying their resolution close to their diffraction limited optical performance. C1 [Mohacsi, Istvan; Vartiainen, Ismo; Rosner, Benedikt; Guizar-Sicairos, Manuel; Guzenko, Vitaliy A.; David, Christian] PSI, CH-5232 Villigen, Switzerland. [Mohacsi, Istvan] Synchrotron SOLEIL, LOrme Merisiers, F-91190 St Aubin, France. [Vartiainen, Ismo] Univ Eastern Finland, Inst Photon, POB 111, FI-80101 Joensuu, Finland. [McNulty, Ian; Winarski, Robert; Holt, Martin V.] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA. RP Mohacsi, I (reprint author), PSI, CH-5232 Villigen, Switzerland.; Mohacsi, I (reprint author), Synchrotron SOLEIL, LOrme Merisiers, F-91190 St Aubin, France. EM istvan.mohacsi@desy.de FU U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Efficiency measurements, wavefront characterization, and scanning transmission X-ray microscopy were performed on all tested zone plates at the cSAXS beamline of the Swiss Light Source, Paul Scherrer Institute, Switzerland. The full-field microscopy measurements were performed at the Hard X-ray Nanoprobe beamline 26-ID-C operated by the Center for Nanoscale Materials and Advanced Photon Source at Argonne National Laboratory. Use of the Center for Nanoscale Materials and 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. 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD MAR 8 PY 2017 VL 7 AR 43624 DI 10.1038/srep43624 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN1EL UT WOS:000395753200001 ER PT J AU Popovic, A Hai, T Tchigvintsev, A Hajighasemi, M Nocek, B Khusnutdinova, AN Brown, G Glinos, J Flick, R Skarina, T Chernikova, TN Yim, V Bruls, T Le Paslier, D Yakimov, MM Joachimiak, A Ferrer, M Golyshina, OV Savchenko, A Golyshin, PN Yakunin, AF AF Popovic, Ana Hai, Tran Tchigvintsev, Anatoly Hajighasemi, Mahbod Nocek, Boguslaw Khusnutdinova, Anna N. Brown, Greg Glinos, Julia Flick, Robert Skarina, Tatiana Chernikova, Tatyana N. Yim, Veronica Bruls, Thomas Le Paslier, Denis Yakimov, Michail M. Joachimiak, Andrzej Ferrer, Manuel Golyshina, Olga V. Savchenko, Alexei Golyshin, Peter N. Yakunin, Alexander F. TI Activity screening of environmental metagenomic libraries reveals novel carboxylesterase families SO SCIENTIFIC REPORTS LA English DT Article ID ALPHA/BETA-HYDROLASE FOLD; OCEAN SAMPLING EXPEDITION; CRYSTAL-STRUCTURE; BIOCHEMICAL-CHARACTERIZATION; STRUCTURAL-CHARACTERIZATION; UNCULTURED MICROORGANISMS; KYNURENINE FORMAMIDASE; DENSITY MODIFICATION; PROTEIN UNIVERSE; COLD ADAPTATION AB Metagenomics has made accessible an enormous reserve of global biochemical diversity. To tap into this vast resource of novel enzymes, we have screened over one million clones from metagenome DNA libraries derived from sixteen different environments for carboxylesterase activity and identified 714 positive hits. We have validated the esterase activity of 80 selected genes, which belong to 17 different protein families including unknown and cyclase-like proteins. Three metagenomic enzymes exhibited lipase activity, and seven proteins showed polyester depolymerization activity against polylactic acid and polycaprolactone. Detailed biochemical characterization of four new enzymes revealed their substrate preference, whereas their catalytic residues were identified using site-directed mutagenesis. The crystal structure of the metal-ion dependent esterase MGS0169 from the amidohydrolase superfamily revealed a novel active site with a bound unknown ligand. Thus, activity-centered metagenomics has revealed diverse enzymes and novel families of microbial carboxylesterases, whose activity could not have been predicted using bioinformatics tools. C1 [Popovic, Ana; Tchigvintsev, Anatoly; Hajighasemi, Mahbod; Khusnutdinova, Anna N.; Brown, Greg; Glinos, Julia; Flick, Robert; Skarina, Tatiana; Yim, Veronica; Golyshin, Peter N.; Yakunin, Alexander F.] Univ Toronto, Dept Chem Engn & Appl Chem, Toronto, ON M5S 3E5, Canada. [Nocek, Boguslaw; Brown, Greg; Flick, Robert] Bangor Univ, Sch Biol Sci, Bangor LL57 2UW, Gwynedd, Wales. [Flick, Robert; Bruls, Thomas; Savchenko, Alexei] Argonne Natl Lab, Midwest Ctr Struct Genom, Argonne, IL 60439 USA. [Khusnutdinova, Anna N.; Brown, Greg; Skarina, Tatiana; Joachimiak, Andrzej] Argonne Natl Lab, Biosci Div, Struct Biol Ctr, Argonne, IL 60439 USA. [Flick, Robert; Yakimov, Michail M.] UEVE, Commissariat Energie Atom & Energies Alternat CEA, Direct Rech Fondamentale, Inst Genom,CNRS,UMR8030 Genom Metabol, Evry, France. [Brown, Greg; Le Paslier, Denis; Joachimiak, Andrzej] UEVE, Commissariat Energie Atom & Energies Alternat CEA, Direct Rech Fondam, Inst Genom,CNRS,UMR8030 Genom Metabol, Evry, France. [Brown, Greg; Yakimov, Michail M.; Joachimiak, Andrzej] CNR, Inst Coastal Marine Environm, I-98122 Messina, Italy. [Chernikova, Tatyana N.; Le Paslier, Denis; Ferrer, Manuel] CSIC, Inst Catalysis, Madrid 28049, Spain. RP Golyshin, PN; Yakunin, AF (reprint author), Univ Toronto, Dept Chem Engn & Appl Chem, Toronto, ON M5S 3E5, Canada. EM p.golyshin@bangor.ac.uk; a.iakounine@utoronto.ca OI Golyshin, Peter/0000-0002-5433-0350 FU Government of Canada through Genome Canada; Ontario Genomics Institute [2009-OGI-ABC-1405]; Ontario Research Fund [ORF-GL2-01-004]; NSERC Strategic Network grant IBN; U.S. Department of Energy, Office of Biological and Environmental Research [DE-AC02-06CH11357]; European Community [FP7-KBBE-2008-226977, FP7-KBBE-2009-245226, FP7-KBBE-2010-266473, FP7-OCEAN.2011-2-287589, FP7-KBBE-2012-312139]; EU Horizon Project INMARE [634486]; ERA Net IB2 Project MetaCat through UK Biotechnology and Biological Sciences Research Council (BBSRC) Grant [BB/M029085/1]; Spanish Ministry of Economy and Competitiveness [BIO2011-25012, PCIN-2014-107, BIO2014-54494-R]; UK Biotechnology and Biological Sciences Research Council (BBSRC); German Federal Ministry of Education and Research (BMBF) within the ERA NET-IB2 program [ERA-IB-14-030]; European Regional Development Fund (ERDF) FX We thank all members of the Centre for Structural Proteomics in Toronto for help in conducting these experiments. This work was supported by the Government of Canada through Genome Canada, the Ontario Genomics Institute (2009-OGI-ABC-1405), Ontario Research Fund (ORF-GL2-01-004), and the NSERC Strategic Network grant IBN. Structural results shown in this manuscript are derived from work performed at Argonne National Laboratory, Structural Biology Center at the Advanced Photon Source operated by UChicago Argonne, LLC, for the U.S. Department of Energy, Office of Biological and Environmental Research under contract DE-AC02-06CH11357. The work was also supported by European Community project MAMBA (FP7-KBBE-2008-226977), MAGIC-PAH (FP7-KBBE-2009-245226), ULIXES (FP7-KBBE-2010-266473), MicroB3 (FP7-OCEAN.2011-2-287589), KILL-SPILL (FP7-KBBE-2012-312139), EU Horizon 2020 Project INMARE (Contract Nr 634486) and ERA Net IB2 Project MetaCat through UK Biotechnology and Biological Sciences Research Council (BBSRC) Grant BB/M029085/1. This work was further funded by grants BIO2011-25012, PCIN-2014-107 and BIO2014-54494-R from the Spanish Ministry of Economy and Competitiveness, the UK Biotechnology and Biological Sciences Research Council (BBSRC), and the German Federal Ministry of Education and Research (BMBF) within the ERA NET-IB2 program (grant number ERA-IB-14-030). The authors gratefully acknowledge the financial support provided by the European Regional Development Fund (ERDF). NR 87 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 MAR 8 PY 2017 VL 7 AR 44103 DI 10.1038/srep44103 PG 15 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN1MV UT WOS:000395775200001 PM 28272521 ER PT J AU Sang, XH Lupini, AR Ding, JL Kalinin, SV Jesse, S Unocic, RR AF Sang, Xiahan Lupini, Andrew R. Ding, Jilai Kalinin, Sergei V. Jesse, Stephen Unocic, Raymond R. TI Precision controlled atomic resolution scanning transmission electron microscopy using spiral scan pathways SO SCIENTIFIC REPORTS LA English DT Article ID DRIFT AB resolution imaging in an aberration-corrected scanning transmission electron microscope (STEM) can enable direct correlation between atomic structure and materials functionality. The fast and precise control of the STEM probe is, however, challenging because the true beam location deviates from the assigned location depending on the properties of the deflectors. To reduce these deviations, i. e. image distortions, we use spiral scanning paths, allowing precise control of a sub-sized electron probe within an aberration- corrected STEM. Although spiral scanning avoids the sudden changes in the beam location (fly-back distortion) present in conventional raster scans, it is not distortion-free. "Archimedean" spirals, with a constant angular frequency within each scan, are used to determine the characteristic response at different frequencies. We then show that such characteristic functions can be used to correct image distortions present in more complicated constant linear velocity spirals, where the frequency varies within each scan. Through the combined application of constant linear velocity scanning and beam path corrections, spiral scan images are shown to exhibit less scan distortion than conventional raster scan images. The methodology presented here will be useful for in situ STEM imaging at higher temporal resolution and for imaging beam sensitive materials. C1 [Sang, Xiahan; Ding, Jilai; Kalinin, Sergei V.; Jesse, Stephen; Unocic, Raymond R.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Sang, Xiahan; Lupini, Andrew R.; Kalinin, Sergei V.; Jesse, Stephen; Unocic, Raymond R.] Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN 37831 USA. [Lupini, Andrew R.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Sang, XH (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Sang, XH (reprint author), Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN 37831 USA. EM sangx@ornl.gov RI Sang, Xiahan/R-8229-2016 OI Sang, Xiahan/0000-0002-2861-6814 FU Oak Ridge National Laboratory's (ORNL) Center for Nanophase Materials Sciences (CNMS); Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, DOE (ARL); ORNL's Laboratory Directed Research and Development Program FX Research supported by Oak Ridge National Laboratory's (ORNL) Center for Nanophase Materials Sciences (CNMS), which is a U.S. Department of Energy (DOE), Office of Science User Facility (XS, JD, SVK, SJ, RRU), by the Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, DOE (ARL) and by ORNL's Laboratory Directed Research and Development Program, which is managed by UT- Battelle LLC for the U. S. DOE (SJ). NR 28 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 MAR 8 PY 2017 VL 7 DI 10.1038/srep43585 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN0DT UT WOS:000395681200001 PM 28272404 ER PT J AU Merrill, NA Nitka, TT Mckee, EM Merino, KC Drummy, LF Lee, S Reinhart, B Ren, Y Munro, CJ Pylypenko, S Frenkel, AI Bedford, NM Knecht, MR AF Merrill, Nicholas A. Nitka, Tadeusz T. McKee, Erik M. Merino, Kyle C. Drummy, Lawrence F. Lee, Sungsik Reinhart, Benjamin Ren, Yang Munro, Catherine J. Pylypenko, Svitlana Frenkel, Anatoly I. Bedford, Nicholas M. Knecht, Marc R. TI Effects of Metal Composition and Ratio on Peptide-Templated Multimetallic PdPt Nanomaterials SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE peptides; nanoparticle; bimetallic; catalysis; X-ray characterization; atomic characterization ID X-RAY-DIFFRACTION; DENDRIMER-ENCAPSULATED CATALYSTS; OXYGEN REDUCTION; CORE-SHELL; NANOPARTICLES; PLATINUM; HYDROGENATION; MORPHOGENESIS; NANOCATALYSTS; BACTERIOPHAGE AB It can be difficult to simultaneously control the size, composition, and morphology of metal nanomaterials under benign aqueous conditions. For this, bioinspired approaches have become increasingly popular due to their ability to stabilize a wide array of metal catalysts under ambient conditions. In this regard, we used the R5 peptide as a three-dimensional template for formation of PdPt bimetallic nanomaterials. Monometallic Pd and Pt nanomaterials have been shown to be highly reactive toward a variety of catalytic processes, but by forming bimetallic species, increased catalytic activity may be realized. The optimal metal to -metal ratio was determined by varying the Pd:Pt ratio to obtain the largest increase in catalytic activity. To better understand the morphology and the local atomic structure of the materials, the bimetallic PdPt nanomaterials were extensively studied by transmission electron microscopy, extended X-ray absorption fine structure spectroscopy, X-ray photoelectron spectroscopy, and pair distribution function analysis. The resulting PdPt materials were determined to form multicomponent nanostructures where the Pt component demonstrated varying degrees of oxidation based upon the Pd:Pt ratio. To test the catalytic reactivity of the materials, olefin hydrogenation was conducted, which indicated a slight catalytic enhancement for the multicomponent materials. These results suggest a strong correlation between the metal ratio and the stabilizing biotemplate in controlling the final materials morphology, composition, and the interactions between the two metal species. C1 [Merrill, Nicholas A.; McKee, Erik M.; Merino, Kyle C.; Munro, Catherine J.; Bedford, Nicholas M.; Knecht, Marc R.] Univ Miami, Dept Chem, 1301 Mem Dr, Coral Gables, FL 33146 USA. [Nitka, Tadeusz T.; Pylypenko, Svitlana] Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA. [Drummy, Lawrence F.; Bedford, Nicholas M.] US Air Force, Mat & Mfg Directorate, Res Lab, Wright Patterson AFB, OH 45433 USA. [Lee, Sungsik; Reinhart, Benjamin; Ren, Yang] Argonne Natl Lab, Xray Sci Div, 9700 South Cass Ave, Argonne, IL 60439 USA. [Frenkel, Anatoly I.] SUNY Stony Brook, Dept Mat Sci & Chem Engn, Stony Brook, NY 11794 USA. [Bedford, Nicholas M.] NIST, Appl Chem & Mat Div, Boulder, CO 80305 USA. RP Bedford, NM; Knecht, MR (reprint author), Univ Miami, Dept Chem, 1301 Mem Dr, Coral Gables, FL 33146 USA.; Bedford, NM (reprint author), US Air Force, Mat & Mfg Directorate, Res Lab, Wright Patterson AFB, OH 45433 USA.; Frenkel, AI (reprint author), SUNY Stony Brook, Dept Mat Sci & Chem Engn, Stony Brook, NY 11794 USA.; Bedford, NM (reprint author), NIST, Appl Chem & Mat Div, Boulder, CO 80305 USA. EM anatoly.frenkel@stonybrook.edu; nicholas.bedford.ctr@us.afmil; knecht@miami.edu RI Frenkel, Anatoly/D-3311-2011 OI Frenkel, Anatoly/0000-0002-5451-1207 FU National Science Foundation [DMR-1145175]; National Research Council; Division of Chemical Sciences, Geosciences, and Biosciences within the U.S. Department of Energy Office of Basic Energy Sciences [DE-FG02-03ER15476]; U.S. Department of Energy (DOE) Office of Science; U.S. DOE [DE-AC02-06CH11357] FX This work was partially supportedby the National Science Foundation (M.R.K.: DMR-1145175). N.M.B. acknowledges fellowship support from a National Research Council associateship award during the initial phases of this work. A.I.F. acknowledges funding by the Division of Chemical Sciences, Geosciences, and Biosciences within the U.S. Department of Energy Office of Basic Energy Sciences, Grant DE-FG02-03ER15476. 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 DE-AC02-06CH11357. NR 70 TC 0 Z9 0 U1 8 U2 8 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 MAR 8 PY 2017 VL 9 IS 9 BP 8030 EP 8040 DI 10.1021/acsami.6b11651 PG 11 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EN7MD UT WOS:000396186000018 PM 28156088 ER PT J AU Chen, X Fister, TT Esbenshade, J Shi, B Hu, XY Wu, JS Gewirth, AA Bedzyk, MJ Fenter, P AF Chen, Xiao Fister, Tim T. Esbenshade, Jennifer Shi, Bing Hu, Xianyi Wu, Jinsong Gewirth, Andrew A. Bedzyk, Michael J. Fenter, Paul TI Reversible Li-Ion Conversion Reaction for a TixGe Alloy in a Ti/Ge Multilayer SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE Li-ion battery; germanium; thin film; multilayer; X-ray reflectivity; Patterson function; Ge/Ti alloy ID X-RAY REFLECTIVITY; THIN-FILM; ANODE MATERIAL; GERMANIUM; SILICON; ELECTRODES; LITHIATION; BATTERIES; CAPACITY; SURFACE AB Group IV intermetallics electrochemically alloy with Li with stoichiometries as high as Li,AM (M = Si, Ge, Sn, or Pb). This provides the second highest known specific capacity (after pure lithium metal) for lithium-ion batteries, but the dramatic volume change during cycling greatly limits their use as anodes in Li-ion batteries. We describe an approach to overcome this limitation by constructing electrodes using a Ge/Ti multilayer architecture. In operando X-ray reflectivity and ex situ transmission electron microscopy are used to characterize the heterolayer structure at various lithium stoichiometries along a lithiation/delithiation cycle. The as-deposited multilayer spontaneously forms a one-dimensional Ti Ge/Ti/TixGe core shell planar structure embedded in a Ge matrix. The interfacial Ti Ge alloy is observed to be electrochemically active and exhibits reversible phase separation (i.e., a conversion reaction). Including the germanium components, the overall multilayer structure exhibits a 2.3-fold reversible vertical expansion and contraction and is shown to have improved capacity and capacity retention with respect to a Ge film with equivalent active material thickness. C1 [Chen, Xiao; Fister, Tim T.; Shi, Bing; Fenter, Paul] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. [Chen, Xiao; Hu, Xianyi; Wu, Jinsong; Bedzyk, Michael J.] Northwestern Univ, Appl Phys Program, Evanston, IL 60208 USA. [Chen, Xiao; Hu, Xianyi; Wu, Jinsong; Bedzyk, Michael J.] Northwestern Univ, Mat Sci & Engn Dept, Evanston, IL 60208 USA. [Esbenshade, Jennifer; Gewirth, Andrew A.] Univ Illinois, Dept Chem, Champaign, IL 61801 USA. RP Fenter, P (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. EM Fenter@anl.gov FU Center for Electrochemical Energy Science, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; DOE; MRSEC program through NSF [DMR-1121262] FX This research was supported by the Center for Electrochemical Energy Science, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. Research at the Advanced Photon Source (Station 33BM-C) at Argonne National Laboratory was also supported by DOE. A portion of this work was performed at Northwestern University facilities including X-ray Diffraction Facility and the NUANCE Center that are supported by the MRSEC program through NSF Contract DMR-1121262. NR 25 TC 0 Z9 0 U1 6 U2 6 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 MAR 8 PY 2017 VL 9 IS 9 BP 8169 EP 8176 DI 10.1021/acsami.6b14783 PG 8 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EN7MD UT WOS:000396186000034 PM 28192652 ER PT J AU Winkler, R Schrnidt, FP Haselinann, U Fowlkes, JD Lewis, BB Kothleitner, G Rack, PD Plank, H AF Winkler, Robert Schrnidt, Franz-Philipp Haselinann, Ulrich Fowlkes, Jason D. Lewis, Brett B. Kothleitner, Gerald Rack, Philip D. Plank, Harald TI Direct-Write 3D Nanoprinting of Plasmonic Structures SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE focused electron beam induced deposition; 3D nanoprinting; plasmonics; gold; purification; nanofabrication; surface plasmon resonance; nanostructures ID BEAM-INDUCED DEPOSITION; FOCUSED ELECTRON-BEAM; INDUCED NANOSYNTHESIS; SURFACE-PLASMONS; SPECTRUM-IMAGE; NANOSTRUCTURES; PURIFICATION; SIMULATION; PLATINUM; NANOPARTICLES AB During the past decade, significant progress has been made in the field of resonant optics ranging from fundamental aspects to concrete applications. While several techniques have been introduced for the fabrication of highly defined metallic nanostructures, the synthesis of complex, freestanding three-dimensional (3D) structures is still an intriguing, but so far intractable, challenge. In this study, we demonstrate a 3D direct-write synthesis approach that addresses this challenge. Specifically, we succeeded in the direct-write fabrication of 3D nanoarchitectures via electron stimulated reactions, which are applicable on virtually any material and surface morphology. By that, complex 3D nanostructures composed of highly compact, pure gold can be fabricated, which reveal strong plasmonic activity and pave the way for a new generation of 3D nanoplasmonic architectures that can be printed on-demand. C1 [Winkler, Robert; Schrnidt, Franz-Philipp; Haselinann, Ulrich; Kothleitner, Gerald; Plank, Harald] Graz Ctr Electron Microscopy, Steyrergasse 17, A-8010 Graz, Austria. [Schrnidt, Franz-Philipp] Karl Franzens Univ Graz, Inst Phys, Univ Pl 5, A-8010 Graz, Austria. [Fowlkes, Jason D.; Lewis, Brett B.; Rack, Philip D.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Fowlkes, Jason D.; Lewis, Brett B.; Rack, Philip D.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Kothleitner, Gerald; Plank, Harald] Graz Univ Technol, Inst Electron Microscopy & Nanoanal, A-8010 Graz, Austria. RP Plank, H (reprint author), Graz Ctr Electron Microscopy, Steyrergasse 17, A-8010 Graz, Austria.; Rack, PD (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Rack, PD (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.; Plank, H (reprint author), Graz Univ Technol, Inst Electron Microscopy & Nanoanal, A-8010 Graz, Austria. EM prack@utk.edu; harald.plank@felmi-zfe.at FU COST action CELINA [CM1301]; EUROSTARS project TRIPLE-S [E! 8213]; EU [312483]; Center for Nanophase Materials Sciences; Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; Chancellors Fellowship program at the University of Tennessee FX R.W., U.H., and H.P. gratefully acknowledge the valuable support by Prof. Dr. Ferdinand Hofer. The same authors also acknowledge financial support by the COST action CELINA (Nr. CM1301) and the EUROSTARS project TRIPLE-S (Nr. E! 8213). The research that led to these results has received funding from the EU FP7 programme [FP7/2007-2013] under Grant Agreement No. 312483 (ESTEEM2). P.D.R and J.D.F. acknowledge that their contributions were supported by the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. B.B.L. acknowledges support from the Chancellors Fellowship program at the University of Tennessee. NR 60 TC 0 Z9 0 U1 6 U2 6 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 MAR 8 PY 2017 VL 9 IS 9 BP 8233 EP 8240 DI 10.1021/acsami.6b13062 PG 8 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EN7MD UT WOS:000396186000041 PM 28269990 ER PT J AU Sushkov, AB Jenkins, GS Han, TH Lee, YS Drew, HD AF Sushkov, A. B. Jenkins, G. S. Han, Tian-Heng Lee, Young S. Drew, H. D. TI Infrared phonons as a probe of spin-liquid states in herbertsmithite ZnCu3(OH)(6)Cl-2 SO JOURNAL OF PHYSICS-CONDENSED MATTER LA English DT Article DE kagome; infrared; phonons; spin-phonon coupling ID KAGOME ANTIFERROMAGNET; LATTICE; MAGNET AB We report on temperature dependence of the infrared reflectivity spectra of a single crystalline herbertsmithite in two polarizations-parallel and perpendicular to the kagome plane of Cu atoms. We observe anomalous broadening of the low frequency phonons possibly caused by fluctuations in the exotic dynamical magnetic order of the spin liquid. C1 [Sushkov, A. B.; Jenkins, G. S.; Drew, H. D.] Univ Maryland, Ctr Nanophys & Adv Mat, Dept Phys, College Pk, MD 20742 USA. [Han, Tian-Heng] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Han, Tian-Heng] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Han, Tian-Heng] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Lee, Young S.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Lee, Young S.] Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. RP Sushkov, AB (reprint author), Univ Maryland, Ctr Nanophys & Adv Mat, Dept Phys, College Pk, MD 20742 USA. EM sushkov@umd.edu FU DOE [ER 46741-SC0005436]; NSF [1066293] FX This work was supported by DOE under grant # ER 46741-SC0005436. Some part of the work was performed at the Aspen Center for Physics, partially funded by NSF Grant No. 1066293. We thank Assa Auerbach, Oleg Tchernyshyov, and Karen Rabe for inspiring discussions. NR 64 TC 0 Z9 0 U1 5 U2 5 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 8 PY 2017 VL 29 IS 9 AR 095802 DI 10.1088/1361-648X/aa5566 PG 6 WC Physics, Condensed Matter SC Physics GA EL4MS UT WOS:000394595900001 PM 28004638 ER PT J AU Genkin, MM Sokolov, A Lavrentovich, OD Aranson, IS AF Genkin, Mikhail M. Sokolov, Andrey Lavrentovich, Oleg D. Aranson, Igor S. TI Topological Defects in a Living Nematic Ensnare Swimming Bacteria SO PHYSICAL REVIEW X LA English DT Article ID LIQUID-CRYSTALS; ACTIVE MATTER; ORIENTATIONS; MICROTUBULES; DYNAMICS; PATTERNS; MOTORS AB Active matter exemplified by suspensions of motile bacteria or synthetic self-propelled particles exhibits a remarkable propensity to self-organization and collective motion. The local input of energy and simple particle interactions often lead to complex emergent behavior manifested by the formation of macroscopic vortices and coherent structures with long-range order. A realization of an active system has been conceived by combining swimming bacteria and a lyotropic liquid crystal. Here, by coupling the well-established and validated model of nematic liquid crystals with the bacterial dynamics, we develop a computational model describing intricate properties of such a living nematic. In faithful agreement with the experiment, the model reproduces the onset of periodic undulation of the director and consequent proliferation of topological defects with the increase in bacterial concentration. It yields a testable prediction on the accumulation of bacteria in the cores of +1/2 topological defects and depletion of bacteria in the cores of -1/2 defects. Our dedicated experiment on motile bacteria suspended in a freestanding liquid crystalline film fully confirms this prediction. Our findings suggest novel approaches for trapping and transport of bacteria and synthetic swimmers in anisotropic liquids and extend a scope of tools to control and manipulate microscopic objects in active matter. C1 [Genkin, Mikhail M.] Northwestern Univ, Engn Sci & Appl Math, 2145 Sheridan Rd, Evanston, IL 60202 USA. [Sokolov, Andrey] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Lavrentovich, Oleg D.] Kent State Univ, Inst Liquid Crystal, Kent, OH 44242 USA. [Lavrentovich, Oleg D.] Kent State Univ, Chem Phys Interdisciplinary Program, Kent, OH 44242 USA. [Aranson, Igor S.] Penn State Univ, Dept Biomed Engn, University Pk, PA 16802 USA. RP Genkin, MM (reprint author), Northwestern Univ, Engn Sci & Appl Math, 2145 Sheridan Rd, Evanston, IL 60202 USA. FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering; NSF [DMR-1507637] FX We thank Professor Daniel Kearns for providing the fluorescent strains of Bacillus subtilis. M. M. G., A. S., and I. S. A. were supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering. O. D. L. was supported by NSF Grant No. DMR-1507637. NR 56 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 2160-3308 J9 PHYS REV X JI Phys. Rev. X PD MAR 8 PY 2017 VL 7 IS 1 AR 011029 DI 10.1103/PhysRevX.7.011029 PG 14 WC Physics, Multidisciplinary SC Physics GA EN5MQ UT WOS:000396050100002 ER PT J AU Ye, HL Wang, L Deng, S Zeng, XQ Nie, KQ Duchesne, PN Wang, B Liu, S Zhou, JH Zhao, FP Han, N Zhang, P Zhong, J Sun, XH Li, YY Li, YG Lu, J AF Ye, Hualin Wang, Lu Deng, Shuo Zeng, Xiaoqiao Nie, Kaiqi Duchesne, Paul N. Wang, Bo Liu, Simon Zhou, Junhua Zhao, Feipeng Han, Na Zhang, Peng Zhong, Jun Sun, Xuhui Li, Youyong Li, Yanguang Lu, Jun TI Amorphous MoS3 Infiltrated with Carbon Nanotubes as an Advanced Anode Material of Sodium-Ion Batteries with Large Gravimetric, Areal, and Volumetric Capacities SO ADVANCED ENERGY MATERIALS LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; ELECTROCHEMICAL ENERGY-STORAGE; MOLYBDENUM SULFIDE; HYDROGEN EVOLUTION; LITHIUM; PERFORMANCE; ELECTRODES; CATHODE; CONVERSION; NANOSHEETS AB The search for earth-abundant and high-performance electrode materials for sodium-ion batteries represents an important challenge to current battery research. 2D transition metal dichalcogenides, particularly MoS2, have attracted increasing attention recently, but few of them so far have been able to meet expectations. In this study, it is demonstrated that another phase of molybdenum sulfide-amorphous chain-like MoS3-can be a better choice as the anode material of sodium-ion batteries. Highly compact MoS3 particles infiltrated with carbon nanotubes are prepared via the facile acid precipitation method in ethylene glycol. Compared to crystalline MoS2, the resultant amorphous MoS3 not only exhibits impressive gravimetric performance-featuring excellent specific capacity (approximate to 615 mA h g(-1)), rate capability (235 mA h g(-1) at 20 A g(-1)), and cycling stability but also shows exceptional volumetric capacity of approximate to 1000 mA h cm(-3) and an areal capacity of >6.0 mA h cm(-2) at very high areal loadings of active materials (up to 12 mg cm(-2)). The experimental results are supported by density functional theory simulations showing that the 1D chains of MoS3 can facilitate the adsorption and diffusion of Na+ ions. At last, it is demonstrated that the MoS3 anode can be paired with an Na3V2(PO4)(3) cathode to afford full cells with great capacity and cycling performance. C1 [Ye, Hualin; Wang, Lu; Deng, Shuo; Nie, Kaiqi; Wang, Bo; Zhou, Junhua; Zhao, Feipeng; Han, Na; Zhong, Jun; Sun, Xuhui; Li, Youyong; Li, Yanguang] Soochow Univ, Inst Funct Nano & Soft Mat FUNSOM, Jiangsu Key Lab Carbon Based Funct Mat & Devices, Suzhou 215123, Peoples R China. [Zeng, Xiaoqiao; Lu, Jun] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. [Duchesne, Paul N.; Zhang, Peng] Dalhousie Univ, Dept Chem, Halifax, NS B3H 4R2, Canada. [Liu, Simon] Univ Waterloo, Dept Chem Engn, Waterloo, ON N2L 3G1, Canada. RP Li, YG (reprint author), Soochow Univ, Inst Funct Nano & Soft Mat FUNSOM, Jiangsu Key Lab Carbon Based Funct Mat & Devices, Suzhou 215123, Peoples R China.; Lu, J (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. EM yanguang@suda.edu.cn; junlu@anl.gov FU National Natural Science Foundation of China [51472173, 51522208]; Natural Science Foundation of Jiangsu Province [BK20140302, SBK2015010320]; Priority Academic Program Development of Jiangsu Higher Education Institutions; Collaborative Innovation Center of Suzhou Nano Science and Technology; U.S. Department of Energy [DE-AC02-06CH11357]; Vehicle Technologies Office, Department of Energy, Office of Energy Efficiency and Renewable Energy; NSERC Canada FX The authors acknowledge support from the National Natural Science Foundation of China (51472173 and 51522208), the Natural Science Foundation of Jiangsu Province (BK20140302 and SBK2015010320), the Priority Academic Program Development of Jiangsu Higher Education Institutions and Collaborative Innovation Center of Suzhou Nano Science and Technology. X.Z. and J.L. acknowledge the financial support from the U.S. Department of Energy under Contract No. DE-AC02-06CH11357 from the Vehicle Technologies Office, Department of Energy, Office of Energy Efficiency and Renewable Energy. P.Z. acknowledges the financial support from NSERC Canada. The authors thank NSRRC beamline scientist Dr. Ting-Shan Chan for the technical support. NR 60 TC 0 Z9 0 U1 61 U2 61 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 MAR 8 PY 2017 VL 7 IS 5 AR 1601602 DI 10.1002/aenm.201601602 PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9PI UT WOS:000396331700005 ER PT J AU Canepa, P Gautam, GS Hannah, DC Malik, R Liu, M Gallagher, KG Persson, KA Ceder, G AF Canepa, Pieremanuele Gautam, Gopalakrishnan Sai Hannah, Daniel C. Malik, Rahul Liu, Miao Gallagher, Kevin G. Persson, Kristin A. Ceder, Gerbrand TI Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges SO CHEMICAL REVIEWS LA English DT Review ID RECHARGEABLE MAGNESIUM BATTERIES; MG-ION BATTERIES; MO6S8 CHEVREL-PHASE; 1ST PRINCIPLES CALCULATION; ALUMINUM-CHLORIDE COMPLEX; PRUSSIAN BLUE ANALOG; TODOROKITE-TYPE MNO2; HIGH-ENERGY DENSITY; X-RAY-DIFFRACTION; MOO3 THIN-FILMS AB The rapidly expanding field of nonaqueous multivalent intercalation batteries offers a promising way to overcome safety, cost, and energy density limitations of state-of-the-art Li-ion battery technology. We present a critical and rigorous analysis of the increasing volume of multivalent battery research, focusing on a wide range of intercalation cathode materials and the mechanisms of multivalent ion insertion and migration within those frameworks. The present analysis covers a wide variety of material chemistries, including chalcogenides, oxides, and polyanions, highlighting merits and challenges of each class of materials as multivalent cathodes. The review underscores the overlap of experiments and theory, ranging from charting the design metrics useful for developing the next generation of MV-cathodes to targeted in-depth studies rationalizing complex experimental results. On the basis of our critical review of the literature, we provide suggestions for future multivalent cathode studies, including a strong emphasis on the unambiguous characterization of the intercalation mechanisms. C1 [Canepa, Pieremanuele; Gautam, Gopalakrishnan Sai; Hannah, Daniel C.; Ceder, Gerbrand] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. [Canepa, Pieremanuele; Gautam, Gopalakrishnan Sai; Malik, Rahul; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Gautam, Gopalakrishnan Sai; Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Liu, Miao; Persson, Kristin A.] Lawrence Berkeley Natl Lab, Energy & Environm Sci Div, Berkeley, CA 94720 USA. [Gallagher, Kevin G.] Argonne Natl Lab, Chem Sci & Engn, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Canepa, P; Ceder, G (reprint author), Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.; Canepa, P; Ceder, G (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.; Ceder, G (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM pcanepa@lbl.gov; gceder@berkeley.edu OI Canepa, Pieremanuele/0000-0002-5168-9253; Liu, Miao/0000-0002-1843-9519 FU Joint Center for Energy Storage Research an Energy Innovation Hub - U.S. Department of Energy (DOE), Office of Science and Basic Energy Sciences; [3F-31144] FX The current work is fully supported by the Joint Center for Energy Storage Research, an Energy Innovation Hub funded by the U.S. Department of Energy (DOE), Office of Science and Basic Energy Sciences. This study was supported by Subcontract 3F-31144. The authors acknowledge a careful reading of the manuscript with Prof. Doron Aurbach at Bar-Ilan University, Prof. Jordi Cabana at University of Illinois Chicago, as well as Xiaoqi Sun and Prof. Linda Nazar at the University of Waterloo. P.C., G.S.G., and D.C.H. are thankful to Dr. Shou-Hang Bo and Tina Chen at Lawrence Berkeley National Laboratory for fruitful discussion as well as the "nice and clean" suggestions by Dr. Ryan Bayliss at University of Illinois at Chicago. NR 338 TC 0 Z9 0 U1 46 U2 46 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0009-2665 EI 1520-6890 J9 CHEM REV JI Chem. Rev. PD MAR 8 PY 2017 VL 117 IS 5 BP 4287 EP 4341 DI 10.1021/acs.chemrev.6b00614 PG 55 WC Chemistry, Multidisciplinary SC Chemistry GA EN7LX UT WOS:000396185400008 PM 28269988 ER PT J AU VanGennep, D Linscheid, A Jackson, DE Weir, ST Vohra, YK Berger, H Stewart, GR Hennig, RG Hirschfeld, PJ Hamlin, JJ AF VanGennep, D. Linscheid, A. Jackson, D. E. Weir, S. T. Vohra, Y. K. Berger, H. Stewart, G. R. Hennig, R. G. Hirschfeld, P. J. Hamlin, J. J. TI Pressure-induced superconductivity in the giant Rashba system BiTeI SO JOURNAL OF PHYSICS-CONDENSED MATTER LA English DT Article DE high-pressure; superconductivity; Rashba; topological; metal-insulator transition; Eliashberg function ID PHASE-TRANSITION; SPIN; TEMPERATURE; DEPENDENCE; SURFACE; BISMUTH; KBAR AB At ambient pressure, BiTeI exhibits a giant Rashba splitting of the bulk electronic bands. At low pressures, BiTeI undergoes a transition from trivial insulator to topological insulator. At still higher pressures, two structural transitions are known to occur. We have carried out a series of electrical resistivity and AC magnetic susceptibility measurements on BiTeI at pressure up to similar to 40 GPa in an effort to characterize the properties of the high-pressure phases. A previous calculation found that the high-pressure orthorhombic P4/nmm structure BiTeI is a metal. We find that this structure is superconducting with T-c values as high as 6 K. AC magnetic susceptibility measurements support the bulk nature of the superconductivity. Using electronic structure and phonon calculations, we compute Tc and find that our data is consistent with phonon-mediated superconductivity. C1 [VanGennep, D.; Linscheid, A.; Jackson, D. E.; Stewart, G. R.; Hirschfeld, P. J.; Hamlin, J. J.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA. [Weir, S. T.] Lawrence Livermore Natl Lab, Div Phys, Livermore, CA 94550 USA. [Vohra, Y. K.] Univ Alabama Birmingham, Dept Phys, Birmingham, AL 35294 USA. [Berger, H.] Ecole Polytech Fed Lausanne, Inst Phys, CH-1015 Lausanne, Switzerland. [Hennig, R. G.] Univ Florida, Dept Mat Sci, Gainesville, FL 32611 USA. RP Hamlin, JJ (reprint author), Univ Florida, Dept Phys, Gainesville, FL 32611 USA. EM jhamlin@ufl.edu FU National Science Foundation [DMR-1157490]; State of Florida; U.S. Department of Energy [DE-FG02-05ER46236, DE-AC52-07NA27344, DMR-1453752]; DOE-NNSA Grant [DE-NA0002928]; U.S. Department of Energy; US DOE, Office of Basic Energy Sciences [DE-FG02-86ER45268] FX Development of in situ pressure tuning equipment partially supported The National High Magnetic Field Laboratory User Collaboration Grants Program. The National High Magnetic Field Laboratory is supported by National Science Foundation Cooperative Agreement No. DMR-1157490 and the State of Florida. Measurements supported by DMR-1453752, theoretical work supported by U.S. Department of Energy DE-FG02-05ER46236, designer diamond anvils supported by DOE-NNSA Grant No. DE-NA0002928 and under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344, GS supported by the US DOE, Office of Basic Energy Sciences, contract no. DE-FG02-86ER45268. NR 31 TC 1 Z9 1 U1 12 U2 12 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 8 PY 2017 VL 29 IS 9 AR 09LT02 DI 10.1088/1361-648X/aa5567 PG 6 WC Physics, Condensed Matter SC Physics GA EM1WU UT WOS:000395108700001 PM 28004645 ER PT J AU Burkholder, JB Abbate, JPD Barnes, I Roberts, JM Melamed, ML Ammann, M Bertram, AK Cappa, CD Carlton, AG Carpenter, LJ Crowley, JN Dubowski, Y Georges, C Heard, DE Herrmann, H Keutsch, FN Kroll, JH McNeill, VF Ng, NL Nizkorodov, SA Orlando, JJ Percival, CJ Picquet-Varrault, B Rudich, Y Seakins, PW Surratt, JD Tanimoto, H Thornton, JA Tong, Z Tyndall, GS Wahner, A Weschler, CJ Wilson, KR Ziemann, PJ AF Burkholder, James B. Abbate, Jonathan P. D. Barnes, Ian Roberts, James M. Melamed, Megan L. Ammann, Markus Bertram, Allan K. Cappa, Christopher D. Carlton, Annmarie G. Carpenter, Lucy J. Crowley, John N. Dubowski, Yael Georges, Christian Heard, Dwayne E. Herrmann, Hartmut Keutsch, Frank N. Kroll, Jesse H. McNeill, V. Faye Nga Lee Ng Nizkorodov, Sergey A. Orlando, John J. Percival, Carl J. Picquet-Varrault, Benedicte Rudich, Yinon Seakins, Paul W. Surratt, Jason D. Tanimoto, Hiroshi Thornton, Joel A. Tong, Zhu Tyndall, Geoffrey S. Wahner, Andreas Weschler, Charles J. Wilson, Kevin R. Ziemann, Paul J. TI The Essential Role for Laboratory Studies in Atmospheric Chemistry SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID SECONDARY ORGANIC AEROSOL; NITROUS-ACID; AIR-QUALITY; GAS-PHASE; INDOOR ENVIRONMENTS; PARTICULATE MATTER; REACTIVE UPTAKE; BOUNDARY-LAYER; CLIMATE; ISOPRENE AB Laboratory studies of atmospheric chemistry characterize the nature of atmospherically relevant processes down to the molecular level, providing fundamental information used to assess how human activities drive environmental phenomena such as climate change, urban air pollution, ecosystem health, indoor air quality, and stratospheric ozone depletion. Laboratory studies have a central role in addressing the incomplete fundamental knowledge of atmospheric chemistry. This article highlights the evolving science needs for this community and emphasizes how our knowledge is far from complete, hindering our ability to predict the future state of our atmosphere and to respond to emerging global environmental change issues. Laboratory studies provide rich opportunities to expand our understanding of the atmosphere via collaborative research with the modeling and field measurement communities, and with neighboring disciplines. C1 [Burkholder, James B.; Roberts, James M.] Natl Ocean & Atmospher Adm, Div Chem Sci, Earth Syst Res Lab, Boulder, CO 80305 USA. [Abbate, Jonathan P. D.] Univ Toronto, Dept Chem, Toronto, ON M5S 3H6, Canada. [Barnes, Ian] Univ Wuppertal, Sch Math & Nat Sci, Inst Atmospher & Environm Res, Gauss Str 20, D-42119 Wuppertal, Germany. [Melamed, Megan L.] Univ Colorado CIRES, IGAC Execut Officer, Boulder, CO 80309 USA. [Ammann, Markus] Paul Scherrer Inst, Environm Chem Lab, CH-5232 Villigen, Switzerland. [Bertram, Allan K.] Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, Canada. [Cappa, Christopher D.] Univ Calif Davis, Dept Civil & Environm Engn, Davis, CA 95616 USA. [Carlton, Annmarie G.] Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA. [Carpenter, Lucy J.] Univ York, Dept Chem, Wolfson Atmospher Chem Labs, York YO10 5DD, N Yorkshire, England. [Crowley, John N.] Max Planck Inst Chem, Mainz, Germany. [Dubowski, Yael] Israel Inst Technol, Fac Civil & Environm Engn Techn, IL-32000 Haifa, Israel. [Georges, Christian] Univ Lyon 1, CNRS, Inst Rech Catalyse & Environn Lyon, IRCELYON UMR5256, F-69626 Villeurbanne, France. [Heard, Dwayne E.] Univ Leeds, Sch Chem, Leeds LS2 9JT, W Yorkshire, England. [Herrmann, Hartmut] Leibniz Inst Tropospharenforschung TROPOS, D-04318 Leipzig, Germany. [Keutsch, Frank N.] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02128 USA. [Kroll, Jesse H.] MIT, Dept Chem Engn, Dept Civil & Environm Engn, Cambridge, MA 02139 USA. [McNeill, V. Faye] Columbia Univ, Chem Engn, New York, NY USA. [Nga Lee Ng] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA USA. [Nga Lee Ng] Georgia Inst Technol, Sch Earth & Atmospher Sci, Atlanta, GA USA. [Nizkorodov, Sergey A.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. [Orlando, John J.; Tyndall, Geoffrey S.] Natl Ctr Atmospher Res, Atmospher Chem Observat & Modeling Lab, Boulder, CO 80301 USA. [Percival, Carl J.] Univ Manchester, Sch Earth Atmospher & Environm Sci, Manchester, Lancs, England. [Picquet-Varrault, Benedicte] Univ Paris Est Creteil, UMR CNRS 7583, LISA, Creteil, France. [Picquet-Varrault, Benedicte] Univ Paris Diderot, Inst Pierre Simon Laplace, Creteil, France. [Rudich, Yinon] Weizmann Inst Sci, Dept Earth & Planetary Sci, IL-76100 Rehovot, Israel. [Seakins, Paul W.] Univ Leeds, Sch Chem, Leeds LS2 9JT, W Yorkshire, England. [Surratt, Jason D.] Univ N Carolina, Dept Environm Sci & Engn, Chapel Hill, NC 27599 USA. [Tanimoto, Hiroshi] Natl Inst Environm Studies, Tsukuba, Ibaraki, Japan. [Thornton, Joel A.] Univ Washington, Dept Atmospher Sci, Seattle, WA 98195 USA. [Tong, Zhu] Peking Univ, Coll Environm Sci & Engn, Beijing, Peoples R China. [Wahner, Andreas] Forschungszentrum Julich, IEK8 Troposphere, Inst Energy & Climate Res, D-52425 Julich, Germany. [Weschler, Charles J.] Rutgers State Univ, Environm & Occupat Hlth Sci Inst, Piscataway, NJ 08854 USA. [Wilson, Kevin R.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA USA. [Ziemann, Paul J.] Univ Colorado, Cooperat Inst Res Environm Sci, Dept Chem, Boulder, CO 80309 USA. RP Burkholder, JB (reprint author), Natl Ocean & Atmospher Adm, Div Chem Sci, Earth Syst Res Lab, Boulder, CO 80305 USA.; Abbate, JPD (reprint author), Univ Toronto, Dept Chem, Toronto, ON M5S 3H6, Canada. EM James.B.Burkholder@noaa.gov; jabbatt@chem.utoronto.ca RI Ammann, Markus/E-4576-2011 OI Ammann, Markus/0000-0001-5922-9000 FU International Global Atmospheric Chemistry (IGAC) project FX This article arose from discussions at a workshop sponsored by the International Global Atmospheric Chemistry (IGAC) project (http://www.igacproject.org) on "The Future of Laboratory Studies in Atmospheric Chemistry". As well, we thank NOAA for hosting the event. We thank A. Reiser and D. K. Papanastasiou for help with the figures, and B. Christensen with help during the submission process. NR 57 TC 0 Z9 0 U1 5 U2 5 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 MAR 7 PY 2017 VL 51 IS 5 BP 2519 EP 2528 DI 10.1021/acs.est.6b04947 PG 10 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EN4FQ UT WOS:000395963800004 PM 28169528 ER PT J AU King, AJ Preheim, SP Bailey, KL Robeson, MS Chowdhury, TR Crable, BR Hurt, RA Mehlhorn, T Lowe, KA Phelps, TJ Palumbo, AV Brandt, CC Brown, SD Podar, M Zhang, P Lancaster, WA Poole, F Watson, DB Fields, MW Chandonia, JM Alm, EJ Zhou, JZ Adams, MWW Hazen, TC Arkin, AP Elias, DA AF King, Andrew J. Preheim, Sarah P. Bailey, Kathryn L. Robeson, Michael S., II Chowdhury, Taniya Roy Crable, Bryan R. Hurt, Richard A., Jr. Mehlhorn, Tonia Lowe, Kenneth A. Phelps, Tommy J. Palumbo, Anthony V. Brandt, Craig C. Brown, Steven D. Podar, Mircea Zhang, Ping Lancaster, W. Andrew Poole, Farris Watson, David B. Fields, Matthew W. Chandonia, John-Marc Alm, Eric J. Zhou, Jizhong Adams, Michael W. W. Hazen, Terry C. Arkin, Adam P. Elias, Dwayne A. TI Temporal Dynamics of In-Field Bioreactor Populations Reflect the Groundwater System and Respond Predictably to Perturbation SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID BACTERIAL COMMUNITY STRUCTURE; MICROBIAL COMMUNITY; CONTAMINATED SEDIMENTS; SITU BIOSTIMULATION; HYPORHEIC ZONE; AQUIFER; URANIUM; DIVERSITY; BIOREMEDIATION; BIODIVERSITY AB Temporal variability complicates testing the influences of environmental variability on microbial community structure and thus function. An in-field bioreactor system was developed to assess oxic versus anoxic manipulations on in situ groundwater communities. Each sample was sequenced (16S SSU rRNA genes, average 10,000 reads), and biogeochemical parameters are monitored by quantifying 53 metals, 12 organic acids, 14 anions, and 3 sugars. Changes in dissolved oxygen (DO), pH, and other variables were similar across bioreactors. Sequencing revealed a complex community that fluctuated in-step with the groundwater community and responded to DO. This also directly influenced the pH, and so the biotic impacts of DO and pH shifts are correlated. A null model demonstrated that bioreactor communities were driven in part not only by experimental conditions, but also by stochastic variability and did not accurately capture alterations in diversity during perturbations. We identified two groups of abundant OTUs important to this system; one was abundant in high DO and pH and contained heterotrophs and oxidizers of iron, nitrite, and ammonium, whereas the other was abundant in low DO with the capability to reduce nitrate. In-field bioreactors are a powerful tool for capturing natural microbial community responses to alterations in geochemical factors beyond the bulk phase. C1 [King, Andrew J.; Bailey, Kathryn L.; Chowdhury, Taniya Roy; Crable, Bryan R.; Hurt, Richard A., Jr.; Mehlhorn, Tonia; Lowe, Kenneth A.; Phelps, Tommy J.; Palumbo, Anthony V.; Brandt, Craig C.; Brown, Steven D.; Podar, Mircea; Watson, David B.; Hazen, Terry C.; Elias, Dwayne A.] Oak Ridge Natl Lab, Biosci Div, POB 2008, Oak Ridge, TN 37831 USA. [Preheim, Sarah P.] Johns Hopkins Univ, Dept Environm Hlth & Enginering, Baltimore, MD 21218 USA. [Robeson, Michael S., II] Colorado State Univ, Fish Wildlife & Conservat Biol, Ft Collins, CO 80523 USA. [Hurt, Richard A., Jr.; Brown, Steven D.; Podar, Mircea; Hazen, Terry C.; Elias, Dwayne A.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. [Fields, Matthew W.] Montana State Univ, Dept Microbiol & Immunol, Bozeman, MT 59717 USA. [Chandonia, John-Marc; Arkin, Adam P.] Lawrence Berkley Natl Lab, Environm Genom & Syst Biol Div, Berkeley, CA 94720 USA. [Alm, Eric J.] MIT, Civil & Environm Engn & Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Zhang, Ping; Zhou, Jizhong] Univ Oklahoma, Dept Microbiol & Plant Biol, Norman, OK 73019 USA. [Lancaster, W. Andrew; Poole, Farris; Adams, Michael W. W.] Univ Georgia, Dept Biochem & Mol Biol, Athens, GA 30602 USA. RP Elias, DA (reprint author), Oak Ridge Natl Lab, Biosci Div, POB 2008, Oak Ridge, TN 37831 USA.; Elias, DA (reprint author), Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. EM eliasda@ornl.gov FU U.S. Department of Energy, Office of Science, Office of Biological & Environmental Research [DE-AC02-05CH11231]; U.S. Department of Energy [DE-AC05-00OR22725] FX This material by ENIGMA - Ecosystems and Networks Integrated with Genes and Molecular Assemblies (http://enigma.lbl.gov), a Scientific Focus Area Program at Lawrence Berkeley National Laboratory, is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Biological & Environmental Research under contract number DE-AC02-05CH11231. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. NR 61 TC 0 Z9 0 U1 0 U2 0 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 MAR 7 PY 2017 VL 51 IS 5 BP 2879 EP 2889 DI 10.1021/acs.est.6b04751 PG 11 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EN4FQ UT WOS:000395963800047 PM 28112946 ER PT J AU Kantor, RS Huddy, RJ Iyer, R Thomas, BC Brown, CT Anantharaman, K Tringe, S Hettich, RL Harrison, STL Banfield, JF AF Kantor, Rose S. Huddy, Robert J. Iyer, Ramsunder Thomas, Brian C. Brown, Christopher T. Anantharaman, Karthik Tringe, Susannah Hettich, Robert L. Harrison, Susan T. L. Banfield, Jillian F. TI Genome-Resolved Meta-Omics Ties Microbial Dynamics to Process Performance in Biotechnology for Thiocyanate Degradation SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID NITRIC-OXIDE REDUCTASE; FIXED-BED REACTORS; THIOBACILLUS-THIOPARUS; WASTE-WATER; INFANT GUT; COMMUNITY; REVEALS; PROTEIN; HYDROLASE; BACTERIUM AB Remediation of industrial wastewater is important for preventing environmental contamination and enabling water reuse. Biological treatment for one industrial contaminant, thiocyanate (SCN-), relies upon microbial hydrolysis, but this process is sensitive to high loadings. To examine the activity and stability of a microbial community over increasing SCN- loadings, we established and operated a continuous-flow bioreactor fed increasing loadings of SCN-. A second reactor was fed ammonium sulfate to mimic breakdown products of SCN-. Biomass was sampled from both reactors for metagenomics and metaproteomics, yielding a set of genomes for 144 bacteria and one rotifer that constituted the abundant community in both reactors. We analyzed the metabolic potential and temporal dynamics of these organisms across the increasing loadings. In the SCN- reactor, Thiobacillus strains capable of SCN- degradation were highly abundant, whereas the ammonium sulfate reactor contained nitrifiers and heterotrophs capable of nitrate reduction. Key organisms in the SCN- reactor expressed proteins involved in SCN- degradation, sulfur oxidation, carbon fixation, and nitrogen removal. Lower performance at higher loadings was linked to changes in microbial community composition. This work provides an example of how meta-omics can increase our understanding of industrial wastewater treatment and inform iterative process design and development. C1 [Kantor, Rose S.; Brown, Christopher T.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Huddy, Robert J.; Harrison, Susan T. L.] Univ Cape Town, Dept Chem Engn, Ctr Bioproc Engn Res, ZA-7701 Rondebosch, South Africa. [Iyer, Ramsunder; Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37830 USA. [Iyer, Ramsunder] Univ Tennessee, Grad Sch Genome Sci & Technol, Knoxville, TN 37996 USA. [Thomas, Brian C.; Anantharaman, Karthik; Banfield, Jillian F.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Tringe, Susannah] Joint Genome Inst, Walnut Creek, CA 94598 USA. [Banfield, Jillian F.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. RP Banfield, JF (reprint author), Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.; Banfield, JF (reprint author), Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. EM jbanfield@berkeley.edu FU NSF Sustainable Chemistry grant [1349278]; NSF-GRFP; NSF-GROW; Department of Science and Technology (DST); NRF of South Africa [64778, 91465]; U.S. Department of Energy, Genome Science Program; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; NSF USAID FX We gratefully acknowledge assistance from Alexander Probst, Andrea Singh, Spencer Diamond, Paula Matheus-Carnavali, A. Wynand Van Zyl, Robert Van Hille, Tanya Hodgson, and Tijana Glavina del Rio. Funding was provided by an NSF Sustainable Chemistry grant (1349278), NSF-GRFP and NSF-GROW with USAID fellowships to RSK, the Department of Science and Technology (DST) and NRF of South Africa through the SARChI Chair in Bioprocess Engineering (UID 64778), and Research Career Advancement Fellowship (UID 91465). Oak Ridge National Lab received support from the U.S. Department of Energy, Genome Science Program. The Joint Genome Institute Emerging Technologies Opportunity Program provided sequencing, and was in turn supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 61 TC 0 Z9 0 U1 0 U2 0 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 MAR 7 PY 2017 VL 51 IS 5 BP 2944 EP 2953 DI 10.1021/acs.est.6b04477 PG 10 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EN4FQ UT WOS:000395963800054 PM 28139919 ER PT J AU McDannald, A Ye, LH Cantoni, C Gollapudi, S Srinivasan, G Huey, BD Jain, M AF McDannald, Austin Ye, Linghan Cantoni, Claudia Gollapudi, Sreenivasulu Srinivasan, Gopalan Huey, Bryan D. Jain, Menka TI Switchable 3-0 magnetoelectric nanocomposite thin film with high coupling SO NANOSCALE LA English DT Article ID ROOM-TEMPERATURE; ELECTRIC-FIELD; COMPOSITES; NANOSTRUCTURES; PARTICULATE; LAYER AB A mixed precursor solution method was used to deposit 3-0 nanocomposite thin films of PbZr0.52Ti0.48O3 (PZT) and CoFe2O4 (CFO). The piezoelectric behavior of PZT and magnetostrictive behavior of CFO allow for magnetoelectric (ME) coupling through strain transfer between the respective phases. High ME coupling is desired for many applications including memory devices, magnetic field sensors, and energy harvesters. The spontaneous phase separation in the 3-0 nanocomposite film was observed, with 25 nm CFO particle or nanophases distributed in discrete layers through the thickness of the PZT matrix. Magnetic-force microscopy images of the nanocomposite thin film under opposite magnetic poling conditions revealed in-plane pancake-like regions of higher concentration of the CFO nanoparticles. The constraints on the size and distribution of the CFO nanoparticles created a unique distribution in a PZT matrix and achieved values of ME coupling of 3.07 V cm(-1) Oe(-1) at a DC bias of 250 Oe and 1 kHz, increasing up to 25.0 V cm(-1) Oe(-1) at 90 kHz. Piezo-force microscopy was used to investigate the ferroelectric domain structure before and after opposite magnetic poling directions. It was found that in this nanocomposite, the polarization of the ferroelectric domains switched direction as a result of switching the direction of the magnetization by magnetic fields. C1 [McDannald, Austin; Ye, Linghan; Huey, Bryan D.; Jain, Menka] Univ Connecticut, Inst Mat Sci, 97 N Eagleville Rd, Storrs, CT 06269 USA. [Cantoni, Claudia] Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Gollapudi, Sreenivasulu; Srinivasan, Gopalan] Oakland Univ, Dept Phys, 2200 N Squirrel Rd, Rochester, MI 48309 USA. [Jain, Menka] Univ Connecticut, Dept Phys, 97 N Eagleville Rd, Storrs, CT 06269 USA. RP Jain, M (reprint author), Univ Connecticut, Inst Mat Sci, 97 N Eagleville Rd, Storrs, CT 06269 USA.; Jain, M (reprint author), Univ Connecticut, Dept Phys, 97 N Eagleville Rd, Storrs, CT 06269 USA. EM menka.jain@uconn.edu FU U.S. National Science Foundation [DMR-1310149] FX This paper is based in part upon the work supported by the U.S. National Science Foundation Grant DMR-1310149. NR 30 TC 0 Z9 0 U1 6 U2 6 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PD MAR 7 PY 2017 VL 9 IS 9 BP 3246 EP 3251 DI 10.1039/c6nr08674h PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EN5KO UT WOS:000396044400036 PM 28225123 ER PT J AU Bell, DM Imre, D Martin, ST Zelenyuk, A AF Bell, David M. Imre, Dan Martin, Scot T. Zelenyuk, Alla TI The properties and behavior of alpha-pinene secondary organic aerosol particles exposed to ammonia under dry conditions SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID GAS-PHASE AMMONIA; MASS-SPECTROMETRY; SIZE DISTRIBUTION; FINE PARTICLES; SOA PARTICLES; SPLAT II; VISCOSITY; EVAPORATION; OZONOLYSIS; REACTIVITY AB Chemical transformations and aging of secondary organic aerosol (SOA) particles can alter their physical and chemical properties, including particle morphology. Ammonia, one of the common atmospheric reactive constituents, can react with SOA particles, changing their properties and behavior. At low relative humidity, NH3 uptake by alpha-pinene SOA particles appears to be limited to the particle surface, which suggests that the reacted particles might not be homogeneous and have complex morphology. Here, we present a study aimed at detailed characterization of the effect of ammonia on the composition, density, morphology, shape, and evaporation kinetics of alpha-pinene SOA particles. We find that a small amount of NH3 diffuses and reacts throughout the particle bulk, while most of the ammoniated products result from the reaction of NH3 with carboxylic acids on the particle surface, leading to a slight increase in particle size. We show that the reaction products form a solid semivolatile coating that is a few nanometers thick. This solid coating prevents coagulating particles from coalescing for over two days. However, when the gas phase is diluted this semi- volatile coating evaporates in minutes, which is ensued by rapid coalescence. The ammoniated products in the particle bulk affect particles' evaporation kinetics, more so for the smaller particles that contain a higher fraction of ammoniated products. C1 [Bell, David M.; Zelenyuk, Alla] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Imre, Dan] Imre Consulting, Richland, WA 99352 USA. [Martin, Scot T.] Harvard Univ, Cambridge, MA 02138 USA. RP Zelenyuk, A (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA. EM alla.zelenyuk-imre@pnnl.gov FU U. S. Department of Energy (DOE) Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences and Biosciences; DOE Office of Biological and Environmental Research (OBER); Pacific Northwest National Laboratory; OBER Atmospheric Research Program FX This work was supported by the U. S. Department of Energy (DOE) Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences and Biosciences. The research was performed using EMSL, a DOE Office of Science User Facility sponsored by the DOE Office of Biological and Environmental Research (OBER) and located at Pacific Northwest National Laboratory. Support for D. B. and S. M. was provided by OBER Atmospheric Research Program. NR 40 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 MAR 7 PY 2017 VL 19 IS 9 BP 6497 EP 6507 DI 10.1039/c6cp08839b PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EN5FO UT WOS:000396031200019 PM 28197606 ER PT J AU Faghaninia, A Yu, GD Aydemir, U Wood, M Chen, W Rignanese, GM Snyder, GJ Hautier, G Jain, A AF Faghaninia, Alireza Yu, Guodong Aydemir, Umut Wood, Max Chen, Wei Rignanese, Gian-Marco Snyder, G. Jeffrey Hautier, Geoffroy Jain, Anubhav TI A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET; PERFORMANCE; GENERATION; MOBILITY; DEVICES AB Bournonite (CuPbSbS3) is an earth-abundant mineral with potential thermoelectric applications. This material has a complex crystal structure (space group Pmn2(1) # 31) and has previously been measured to exhibit a very low thermal conductivity (k < 1 W m(-1) K-1 at T > 300 K). In this study, we employ high-throughput density functional theory calculations to investigate how the properties of the bournonite crystal structure change with elemental substitutions. Specifically, we compute the stability and electronic properties of 320 structures generated via substitutions {Na-K-Cu-Ag}{Si-Ge-Sn-Pb}{N-P-As- Sb-Bi}{O-S-Se-Te} in the ABCD(3) formula. We perform two types of transport calculations: the BoltzTraP model, which has been extensively tested, and a newer AMSET model that we have developed and which incorporates scattering effects. We discuss the differences in the model results, finding qualitative agreement except in the case of degenerate bands. Based on our calculations, we identify p-type CuPbSbSe3, CuSnSbSe3 and CuPbAsSe3 as potentially promising materials for further investigation. We additionally calculate the defect properties, finding that n-type behavior in bournonite and the selected materials is highly unlikely, and p-type behavior might be enhanced by employing Sb-poor synthesis conditions to prevent the formation of Sb-Pb defects. Finally, we discuss the origins of various trends with chemical substitution, including the possible role of stereochemically active lone pair effects in stabilizing the bournonite structure and the effect of cation and anion selection on the calculated band gap. C1 [Faghaninia, Alireza; Jain, Anubhav] Lawrence Berkeley Natl Lab, Energy Technol Area, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Yu, Guodong; Chen, Wei; Rignanese, Gian-Marco; Hautier, Geoffroy] Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN, Chemin Etoiles 8,Bte L7-03-01, Louvain La Neuve, Belgium. [Aydemir, Umut; Wood, Max; Snyder, G. Jeffrey] Northwestern Univ, Dept Mat Sci & Engn, 2220 Campus Dr, Evanston, IL 60208 USA. RP Faghaninia, A (reprint author), Lawrence Berkeley Natl Lab, Energy Technol Area, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM alireza.faghaninia@gmail.com; ajain@lbl.gov FU F.R.S.-FNRS project HTBaSE [PDR-T.1071.15]; Department of Energy Basic Energy Sciences program [DE-AC02-05CH11231]; Office of Science of the U.S.Department of Energy; F.R.S.-FNRS; Tier-1 supercomputer of the Federation Wallonie- Bruxelles; Walloon Region [1117545] FX This work was intellectually led by U.S.Department of Energy, Office of Basic Energy Sciences, Early Career Research Program. GH GMR and GY acknowledge the F.R.S.-FNRS project HTBaSE (contract no.PDR- T.1071.15) for financial support. UA, MW and GJS acknowledge the Materials Project as a funding source, which is supported by the Department of Energy Basic Energy Sciences program under Grant no.EDCBEE, DOE Contract DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U.S.Department of Energy. Additional computational resources have been provided by the supercomputing facilities of the Universite catholique de Louvain (CISM/UCL), the Consortium des Equipements de Calcul Intensif en Federation Wallonie Bruxelles de (CECI) funded by the F.R.S.-FNRS, and the Tier-1 supercomputer of the Federation Wallonie- Bruxelles, infrastructure funded by the Walloon Region under the grant agreement number 1117545.We also thank Cynthia Lo for additional computing support, in particular for AMSET calculations. We thank Saurabh Bajaj for helpful discussions and hissupport in generating the plots using the FigRecipes codes available online under https://github.com/bckingmaterials/matminer. We thank Francesco Ricci for his help with the BoltzTraP calculations. We thank Shyue Ping Ong, William Davidson Richards, and David Waroquiers for their efforts on the pymatgen software and development of the StructureMatcher and ChemEnv tools. NR 73 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 MAR 7 PY 2017 VL 19 IS 9 BP 6743 EP 6756 DI 10.1039/c7cp00437k PG 14 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EN5FO UT WOS:000396031200043 PM 28211934 ER PT J AU Wiegel, AA Liu, MJ Hinsberg, WD Wilson, KR Houle, FA AF Wiegel, Aaron A. Liu, Matthew J. Hinsberg, William D. Wilson, Kevin R. Houle, Frances A. TI Diffusive confinement of free radical intermediates in the OH radical oxidation of semisolid aerosols SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID SECONDARY ORGANIC AEROSOL; CHEMICALLY AMPLIFIED PHOTORESIST; MOLECULAR-DYNAMICS SIMULATION; CONDENSATION NUCLEUS ACTIVITY; KINETIC MULTILAYER MODEL; HETEROGENEOUS OXIDATION; HYDROXYL RADICALS; RATE CONSTANTS; HYGROSCOPIC GROWTH; RELATIVE-HUMIDITY AB Multiphase chemical reactions (gas + solid/ liquid) involve a complex interplay between bulk and interface chemistry, diffusion, evaporation, and condensation. Reactions of atmospheric aerosols are an important example of this type of chemistry: the rich array of particle phase states and multiphase transformation pathways produce diverse but poorly understood interactions between chemistry and transport. Their chemistry is of intrinsic interest because of their role in controlling climate. Their characteristics also make them useful models for the study of principles of reactivity of condensed materials under confined conditions. In previous work, we have reported a computational study of the oxidation chemistry of a liquid aliphatic aerosol. In this study, we extend the calculations to investigate nearly the same reactions at a semisolid gas-aerosol interface. A reaction-diffusion model for heterogeneous oxidation of triacontane by hydroxyl radicals (OH) is described, and its predictions are compared to measurements of aerosol size and composition, which evolve continuously during oxidation. These results are also explicitly compared to those obtained for the corresponding liquid system, squalane, to pinpoint salient elements controlling reactivity. The diffusive confinement of the free radical intermediates at the interface results in enhanced importance of a few specific chemical processes such as the involvement of aldehydes in fragmentation and evaporation, and a significant role of radical-radical reactions in product formation. The simulations show that under typical laboratory conditions semisolid aerosols have highly oxidized nanometer-scale interfaces that encapsulate an unreacted core and may confer distinct optical properties and enhanced hygroscopicity. This highly oxidized layer dynamically evolves with reaction, which we propose to result in plasticization. The validated model is used to predict chemistry under atmospheric conditions, where the OH radical concentration is much lower. The oxidation reactions are more strongly influenced by diffusion in the particle, resulting in a more liquid-like character. C1 [Wiegel, Aaron A.; Liu, Matthew J.; Wilson, Kevin R.; Houle, Frances A.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94702 USA. [Liu, Matthew J.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94702 USA. [Hinsberg, William D.] Columbia Hill Tech Consulting, Fremont, CA 94539 USA. RP Wilson, KR; Houle, FA (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94702 USA. EM krwilson@lbl.gov; fahoule@lbl.gov FU Laboratory Directed Research and Development Program of the Department of Energy's Lawrence Berkeley National Laboratory under U. S. Department of Energy Office of Science, Office of Basic Energy Sciences [DE-AC02-05CH11231]; Department of Energy's Office of Science Early Career Research Program; Chemical Sciences Division of the U. S. Department of Energy [DE-AC02-05CH11231]; CHTC FX This paper is based upon work supported by the Laboratory Directed Research and Development Program of the Department of Energy's Lawrence Berkeley National Laboratory under U. S. Department of Energy Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-05CH11231. Results were used from past K. R. W. work supported by the Department of Energy's Office of Science Early Career Research Program and by Chemical Sciences Division of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231. W. D. H. is supported by CHTC. The authors are grateful to Prof. Jesse Kroll (MIT) and Christopher Lim (MIT) for their assistance with the experimental data. NR 87 TC 0 Z9 0 U1 4 U2 4 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 MAR 7 PY 2017 VL 19 IS 9 BP 6814 EP 6830 DI 10.1039/c7cp00696a PG 17 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EN5FO UT WOS:000396031200050 PM 28218326 ER PT J AU Boralugodage, NP Arachchige, RJ Dutta, A Buchko, GW Shaw, WJ AF Boralugodage, Nilusha Priyadarshani Arachchige, Rajith Jayasingha Dutta, Arnab Buchko, Garry W. Shaw, Wendy J. TI Evaluating the role of acidic, basic, and polar amino acids and dipeptides on a molecular electrocatalyst for H-2 oxidation SO CATALYSIS SCIENCE & TECHNOLOGY LA English DT Article ID OUTER-COORDINATION SPHERE; HYDROGEN-PRODUCTION; ARTIFICIAL METALLOENZYMES; CO2 HYDROGENATION; ACTIVE-SITE; CATALYST; DESIGN; WATER; PEPTIDE; COMPLEXES AB Amino acids and peptides have been shown to have a significant influence on the H-2 production and oxidation reactivity of Ni((P2N2R')-N-R)(2), where (P2N2R')-N-R = 1,5-diaza-3,7-diphosphacyclooctane, R is either phenyl (Ph) or cyclohexyl (Cy), and R' is either an amino acid or peptide. Most recently, the Ni((P2N2aminoacid)-N-CY)(2) complexes (CyAA) have shown enhanced H-2 oxidation rates, water solubility, and in the case of arginine (CyArg) and phenylalanine (CyPhe), electrocatalytic reversibility. Both the backbone-COOH and side chain interactions were shown to be critical to catalytic performance. Here we further investigate the roles of the outer coordination sphere by evaluating amino acids with acidic, basic, and hydrophilic side chains, as well as dipeptides which combine multiple successful features from previous complexes. Six new complexes were prepared, three containing single amino acids: aspartic acid (CyAsp), lysine (CyLys), and serine (CySer) and three containing dipeptides: glycine-phenylalanine (Cy(GlyPhe)), phenylalanine-glycine (Cy(PheGly)), and aspartic acid-phenylananine (Cy(AspPhe)). The resulting catalytic performance demonstrates that complexes need both interactions between side chain and -COOH groups for fast, efficient catalysis. The fastest of all of the catalysts, Cy(AspPhe), had both of these features, while the other dipeptide complexes with an amide replacing the -COOH were both slower; however, the amide group was demonstrated to participate in the proton pathway when side chain interactions are present to position it. Both the hydrophilic and basic side chains, notably lacking in side chain interactions, significantly increased the overpotential, with only modest increases in TOF. Of all of the complexes, only CyAsp was electro-catalytically reversible at room temperature, and only in water, the first of these complexes to demonstrate room temperature aqueous electrocatalytic reversibility for the H-2/H+ transformation. These results continue to provide and solidify design rules for controlling reactivity and efficiency of Ni(P2N2)(2) complexes with the outer coordination sphere. C1 [Boralugodage, Nilusha Priyadarshani; Arachchige, Rajith Jayasingha; Dutta, Arnab; Buchko, Garry W.; Shaw, Wendy J.] Pacific Northwest Natl Lab, POB 999,MS K2-57, Richland, WA 99352 USA. [Dutta, Arnab] IIT Gandhinagar, Dept Chem, Gandhinagar 382355, India. RP Shaw, WJ (reprint author), Pacific Northwest Natl Lab, POB 999,MS K2-57, Richland, WA 99352 USA. EM wendy.shaw@pnnl.gov FU Office of Science Early Career Research Program through the US Department of Energy (DOE), Basic Energy Sciences; US DOE's Office of Biological and Environmental Research program located at Pacific Northwest National Laboratory (PNNL) FX This work was funded by the Office of Science Early Career Research Program through the US Department of Energy (DOE), Basic Energy Sciences. Part of the research was conducted at the W.R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by US DOE's Office of Biological and Environmental Research program located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the US DOE. NR 70 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 2044-4753 EI 2044-4761 J9 CATAL SCI TECHNOL JI Catal. Sci. Technol. PD MAR 7 PY 2017 VL 7 IS 5 BP 1108 EP 1121 DI 10.1039/c6cy02579j PG 14 WC Chemistry, Physical SC Chemistry GA EN6UB UT WOS:000396137800009 ER PT J AU Dhakal, P Ciovati, G Myneni, GR AF Dhakal, Pashupati Ciovati, Gianluigi Myneni, Ganapati Rao TI Role of thermal resistance on the performance of superconducting radio frequency cavities SO PHYSICAL REVIEW ACCELERATORS AND BEAMS LA English DT Article ID NIOBIUM AB Thermal stability is an important parameter for the operation of the superconducting radio frequency (SRF) cavities used in particle accelerators. The rf power dissipated on the inner surface of the cavities is conducted to the helium bath cooling the outer cavity surface and the equilibrium temperature of the inner surface depends on the thermal resistance. In this manuscript, we present the results of direct measurements of thermal resistance on 1.3 GHz single cell SRF cavities made from high purity large-grain and fine-grain niobium as well as their rf performance for different treatments applied to outer cavity surface in order to investigate the role of the Kapitza resistance to the overall thermal resistance and to the SRF cavity performance. The results show no significant impact of the thermal resistance to the SRF cavity performance after chemical polishing, mechanical polishing or anodization of the outer cavity surface. Temperature maps taken during the rf test show nonuniform heating of the surface at medium rf fields. Calculations of Q(0)(Bp) curves using the thermal feedback model show good agreement with experimental data at 2 and 1.8 K when a pair-braking term is included in the calculation of the Bardeen-CooperSchrieffer surface resistance. These results indicate local intrinsic nonlinearities of the surface resistance, rather than purely thermal effects, to be the main cause for the observed field dependence of Q(0)(Bp). C1 [Dhakal, Pashupati; Ciovati, Gianluigi; Myneni, Ganapati Rao] Jefferson Lab, Newport News, VA 23606 USA. RP Dhakal, P (reprint author), Jefferson Lab, Newport News, VA 23606 USA. EM dhakal@jlab.org FU Jefferson Science Associates, LLC under U. S. DOE [DE-AC05-06OR23177] FX We would like to acknowledge Jefferson Lab SRF technical staffs for help with the cavity annealing, HPR, EP and cryogenic operations. We would like to acknowledge A. Palczewski and P. Kneisel for providing cavities RDT13 and TD5 for this study. This manuscript has been authored by Jefferson Science Associates, LLC under U. S. DOE Contract No. DE-AC05-06OR23177. NR 30 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 2469-9888 J9 PHYS REV ACCEL BEAMS JI Phys. Rev. Accel. Beams PD MAR 7 PY 2017 VL 20 IS 3 AR 03200 DI 10.1103/PhysRevAccelBeams.20.032003 PG 9 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EN5PY UT WOS:000396059200003 ER PT J AU Yu, K Samulyak, R Yonehara, K Freemire, B AF Yu, Kwangmin Samulyak, Roman Yonehara, Katsuya Freemire, Ben TI Simulation of beam-induced plasma in gas-filled rf cavities SO PHYSICAL REVIEW ACCELERATORS AND BEAMS LA English DT Article ID HYDROGEN; NITROGEN AB Processes occurring in a radio-frequency (rf) cavity, filled with high pressure gas and interacting with proton beams, have been studied via advanced numerical simulations. Simulations support the experimental program on the hydrogen gas-filled rf cavity in the Mucool Test Area (MTA) at Fermilab, and broader research on the design of muon cooling devices. SPACE, a 3D electromagnetic particle-in-cell (EM-PIC) code with atomic physics support, was used in simulation studies. Plasma dynamics in the rf cavity, including the process of neutral gas ionization by proton beams, plasma loading of the rf cavity, and atomic processes in plasma such as electron-ion and ion-ion recombination and electron attachment to dopant molecules, have been studied. Through comparison with experiments in the MTA, simulations quantified several uncertain values of plasma properties such as effective recombination rates and the attachment time of electrons to dopant molecules. Simulations have achieved very good agreement with experiments on plasma loading and related processes. The experimentally validated code SPACE is capable of predictive simulations of muon cooling devices. C1 [Yu, Kwangmin; Samulyak, Roman] Brookhaven Natl Lab, Computat Sci Initiat, Upton, NY 11973 USA. [Samulyak, Roman] SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA. [Yonehara, Katsuya] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Freemire, Ben] Northern Illinois Univ, De Kalb, IL 60115 USA. RP Samulyak, R (reprint author), Brookhaven Natl Lab, Computat Sci Initiat, Upton, NY 11973 USA.; Samulyak, R (reprint author), SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA. EM roman.samulyak@stonybrook.edu FU LLC [DE-SC0012704]; U. S. Department of Energy; DOE Muon Accelerator Program FX This research has been partially supported by the DOE Muon Accelerator Program. This manuscript has been authored in part by Brookhaven Science Associates, LLC, under Contract No. DE-SC0012704 with the U. S. Department of Energy. NR 23 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 2469-9888 J9 PHYS REV ACCEL BEAMS JI Phys. Rev. Accel. Beams PD MAR 7 PY 2017 VL 20 IS 3 AR 032002 DI 10.1103/PhysRevAccelBeams.20.032002 PG 10 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EN5PY UT WOS:000396059200002 ER PT J AU Bazavov, A Ding, HT Hegde, P Kaczmarek, O Karsch, F Laermann, E Maezawa, Y Mukherjee, S Ohno, H Petreczky, P Sandmeyer, H Steinbrecher, P Schmidt, C Sharma, S Soeldner, W Wagner, M AF Bazavov, A. Ding, H. -T. Hegde, P. Kaczmarek, O. Karsch, F. Laermann, E. Maezawa, Y. Mukherjee, Swagato Ohno, H. Petreczky, P. Sandmeyer, H. Steinbrecher, P. Schmidt, C. Sharma, S. Soeldner, W. Wagner, M. TI QCD equation of state to O(mu(6)(B)) from lattice QCD SO PHYSICAL REVIEW D LA English DT Article ID HEAVY-ION COLLISIONS; FREEZE-OUT; NUCLEAR COLLISIONS; PHASE-TRANSITION; MATTER; TEMPERATURE; DIAGRAM AB We calculated the QCD equation of state using Taylor expansions that include contributions from up to sixth order in the baryon strangeness and electric charge chemical potentials. Calculations have been performed with the Highly Improved Staggered Quark action in the temperature range T epsilon [135 MeV 330 MeV] using up to four different sets of lattice cutoffs corresponding to lattices of size N sigma 3x N tau with aspect ratio N sigma/N tau = 4 and N tau=6-16. The strange quark mass is tuned to its physical value and we use two strange to light quark mass ratios ms/ml = 20 and 27 which in the continuum limit correspond to a pion mass of about 160 and 140 MeV respectively. Sixth order results for Taylor expansion coefficients are used to estimate truncation errors of the fourth order expansion. We show that truncation errors are small for baryon chemical potentials less then twice the temperature (mu(B) <= 2T). The fourth order equation of state thus is suitable for the modeling of dense matter created in heavy ion collisions with center of mass energies down to root SNN similar to 12 GeV. We provide a parametrization of basic thermodynamic quantities that can be readily used in hydrodynamic simulation codes. The results on up to sixth order expansion coefficients of bulk thermodynamics are used for the calculation of lines of constant pressure energy and entropy densities in the T mu(B) plane and are compared with the crossover line for the QCD chiral transition as well as ith xperimental results on freeze out parameters in heavy ion collisions. These coefficients also provide estimates for the location of a possible critical point. We argue that results on sixth order expansion coefficients disfavor the existence of a critical point in the QCD phase diagram for B= T <= 2 and T/Tc(mu(B) = 0) > 0.9. C1 [Bazavov, A.] Michigan State Univ, Dept Computat Math Sci & Engn, E Lansing, MI 48824 USA. [Bazavov, A.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Ding, H. -T.; Kaczmarek, O.] Cent China Normal Univ, Key Lab Quark & Lepton Phys MOE, Wuhan 430079, Peoples R China. [Ding, H. -T.; Kaczmarek, O.] Cent China Normal Univ, Inst Particle Phys, Wuhan 430079, Peoples R China. [Hegde, P.] Indian Inst Sci, Ctr High Energy Phys, Bangalore 560012, Karnataka, India. [Kaczmarek, O.; Karsch, F.; Laermann, E.; Sandmeyer, H.; Steinbrecher, P.; Schmidt, C.] Univ Bielefeld, Fak Phys, D-33615 Bielefeld, Germany. [Karsch, F.; Mukherjee, Swagato; Ohno, H.; Petreczky, P.; Steinbrecher, P.; Sharma, S.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Maezawa, Y.] Kyoto Univ, Yukawa Inst Theoret Phys, Kyoto 6068317, Japan. [Ohno, H.] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki 3058577, Japan. [Soeldner, W.] Univ Regensburg, Inst Theoret Phys, D-93040 Regensburg, Germany. [Wagner, M.] NVIDIA GmbH, D-52146 Wurselen, Germany. RP Hegde, P (reprint author), Indian Inst Sci, Ctr High Energy Phys, Bangalore 560012, Karnataka, India. EM prasad@chep.iisc.ernet.in NR 51 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 MAR 7 PY 2017 VL 95 IS 5 AR 054504 DI 10.1103/PhysRevD.95.054504 PG 25 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EN5FF UT WOS:000396030300002 ER PT J AU Kennedy, DJ Seltzer, SJ Jimenez-Martinez, R Ring, HL Malecek, NS Knappe, S Donley, EA Kitching, J Bajaj, VS Pines, A AF Kennedy, Daniel J. Seltzer, Scott J. Jimenez-Martinez, Ricardo Ring, Hattie L. Malecek, Nicolas S. Knappe, Svenja Donley, Elizabeth A. Kitching, John Bajaj, Vikram S. Pines, Alexander TI An optimized microfabricated platform for the optical generation and detection of hyperpolarized Xe-129 SO SCIENTIFIC REPORTS LA English DT Article ID NUCLEAR-MAGNETIC-RESONANCE; LASER-POLARIZED XE-129; SPIN-EXCHANGE; ATOMIC MAGNETOMETER; REMOTE-DETECTION; NMR DETECTION; NOBLE-GASES; VAPOR CELLS; HUMAN LUNG; MRI AB Low thermal-equilibrium nuclear spin polarizations and the need for sophisticated instrumentation render conventional nuclear magnetic resonance (NMR) spectroscopy and imaging (MRI) incompatible with small-scale microfluidic devices. Hyperpolarized Xe-129 gas has found use in the study of many materials but has required very large and expensive instrumentation. Recently a microfabricated device with modest instrumentation demonstrated all-optical hyperpolarization and detection of Xe-129 gas. This device was limited by Xe-129 polarizations less than 1%, Xe-129 NMR signals smaller than 20 nT, and transport of hyperpolarized Xe-129 over millimeter lengths. Higher polarizations, versatile detection schemes, and flow of Xe-129 over larger distances are desirable for wider applications. Here we demonstrate an ultra-sensitive microfabricated platform that achieves Xe-129 polarizations reaching 7%, NMR signals exceeding 1 mu T, lifetimes up to 6 s, and simultaneous two-mode detection, consisting of a high-sensitivity in situ channel with signal-to-noise of 105 and a lower-sensitivity ex situ detection channel which may be useful in a wider variety of conditions. Xe-129 is hyperpolarized and detected in locations more than 1 cm apart. Our versatile device is an optimal platform for microfluidic magnetic resonance in particular, but equally attractive for wider nuclear spin applications benefitting from ultra-sensitive detection, long coherences, and simple instrumentation. C1 [Kennedy, Daniel J.; Seltzer, Scott J.; Ring, Hattie L.; Malecek, Nicolas S.; Bajaj, Vikram S.; Pines, Alexander] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. [Kennedy, Daniel J.; Seltzer, Scott J.; Ring, Hattie L.; Bajaj, Vikram S.; Pines, Alexander] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Jimenez-Martinez, Ricardo; Knappe, Svenja; Donley, Elizabeth A.; Kitching, John] NIST, Time & Frequency Div, Boulder, CO USA. [Jimenez-Martinez, Ricardo] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Kennedy, Daniel J.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94550 USA. [Seltzer, Scott J.] Chevron Energy Technol Co, Houston, TX USA. [Jimenez-Martinez, Ricardo] Barcelona Inst Sci & Technol, ICFO Inst Ciencies Foton, Barcelona, Spain. [Ring, Hattie L.] Univ Minnesota, Ctr Magnet Resonance Res, Minneapolis, MN USA. [Bajaj, Vikram S.] Google X, Mountain View, CA USA. RP Kennedy, DJ (reprint author), Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.; Kennedy, DJ (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Kennedy, DJ (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94550 USA. EM daniel.kennedy@berkeley.edu FU US Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DEAC02-05CH11231] FX We thank S. Schima, R.R. Rivers, and B.R. Patton for help with fabrication of the devices. Research was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering under contract No. DEAC02-05CH11231 (D.J.K., S.J.S., H.L.R., N.S.M., V.S.B., and A.P.). This work is a contribution of the National Institute of Standards and Technology (NIST), an agency of the U.S. government, and is not subject to copyright (R.J.M., S.K., E.A.D., and J.K.). NR 51 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 MAR 7 PY 2017 VL 7 AR 43994 DI 10.1038/srep43994 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN3MO UT WOS:000395912800001 PM 28266629 ER PT J AU McClelland, DJ Motagamwala, AH Li, YD Rover, MR Wittrig, AM Wu, CP Buchanan, JS Brown, RC Ralph, J Dumesic, JA Huber, GW AF McClelland, Daniel J. Motagamwala, Ali Hussain Li, Yanding Rover, Marjorie R. Wittrig, Ashley M. Wu, Chunping Buchanan, J. Scott Brown, Robert C. Ralph, John Dumesic, James A. Huber, George W. TI Functionality and molecular weight distribution of red oak lignin before and after pyrolysis and hydrogenation SO GREEN CHEMISTRY LA English DT Article ID WATER-INSOLUBLE FRACTION; BIO-OIL; STRUCTURAL-CHARACTERIZATION; NMR CHARACTERIZATION; RENEWABLE CHEMICALS; STAGE FRACTIONS; LIQUIDS; DEHYDROXYLATION; LIGNIFICATION; VALORIZATION AB Three red oak derived lignin samples: 1. lignin extracted from red oak chips using.-valerolactone (GVL lignin), 2. lignin extracted from the pyrolysis oil of red oak chips by fractionation and water extraction (pyrolytic lignin) and 3. pyrolytic lignin hydrogenated over Ru/C (hydrogenated pyrolytic lignin), were analyzed by FT-ICR MS, NMR, and GPC. More than 1100 distinct molecular weights were observed by FT-ICR MS of the lignin streams while changes in the O/C and H/C ratios suggested the dehydration of hydroxylated sidechains from pyrolysis and partial saturation of the compounds from hydrogenation. The relative average molecular weight of the lignin determined by GPC decreased five-fold after pyrolysis. Quantitative C-13, HSQC, and HMBC NMR revealed a decrease in the C-O aliphatics from pyrolysis potentially forming alkane, alkene, and carbonyl functionalities. The aldehydes and ketones were highly reactive during hydrogenation and may potentially be responsible for coke formation. C1 [McClelland, Daniel J.; Motagamwala, Ali Hussain; Dumesic, James A.; Huber, George W.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. [Motagamwala, Ali Hussain; Li, Yanding; Ralph, John; Dumesic, James A.] Wisconsin Energy Inst, Great Lakes Bioenergy Res Ctr, Madison, WI USA. [Li, Yanding; Ralph, John] Univ Wisconsin, Dept Biochem, 420 Henry Mall, Madison, WI 53705 USA. [Li, Yanding; Ralph, John] Univ Wisconsin, Dept Biol Syst Engn, Madison, WI USA. [Rover, Marjorie R.; Brown, Robert C.] Iowa State Univ, Bioecon Inst, Ames, IA USA. [Wittrig, Ashley M.; Wu, Chunping; Buchanan, J. Scott] ExxonMobil Res & Engn Co, Annandale, NJ USA. [Brown, Robert C.] Iowa State Univ, Dept Mech Engn, Ames, IA USA. RP Huber, GW (reprint author), Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. EM gwhuber@wisc.edu FU ExxonMobil; DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX This work was supported by ExxonMobil. The authors would like to thank the Magnetic Resonance Facility in the Chemistry Department of the University of Wisconsin-Madison for use of the Bruker Avance III 500 gifted by Paul J. Bender and the Center for Laser-Assisted NMR for use of the Bruker Avance III 600 (NIH S10 OD012245). YL and JR were funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). NR 54 TC 0 Z9 0 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PD MAR 7 PY 2017 VL 19 IS 5 BP 1378 EP 1389 DI 10.1039/c6gc03515a PG 12 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EN6WN UT WOS:000396144200026 ER PT J AU Ming, FF Mulugeta, D Tu, WS Smith, TS Vilmercati, P Lee, G Huang, YT Diehl, RD Snijders, PC Weitering, HH AF Ming, Fangfei Mulugeta, Daniel Tu, Weisong Smith, Tyler S. Vilmercati, Paolo Lee, Geunseop Huang, Ying-Tzu Diehl, Renee D. Snijders, Paul C. Weitering, Hanno H. TI Hidden phase in a two-dimensional Sn layer stabilized by modulation hole doping SO NATURE COMMUNICATIONS LA English DT Article ID SURFACE; SI(111); SUPERCONDUCTIVITY; MICROSCOPY; TRANSITION AB Semiconductor surfaces and ultrathin interfaces exhibit an interesting variety of two-dimensional quantum matter phases, such as charge density waves, spin density waves and superconducting condensates. Yet, the electronic properties of these broken symmetry phases are extremely difficult to control due to the inherent difficulty of doping a strictly two-dimensional material without introducing chemical disorder. Here we successfully exploit a modulation doping scheme to uncover, in conjunction with a scanning tunnelling microscope tip-assist, a hidden equilibrium phase in a hole-doped bilayer of Sn on Si(111). This new phase is intrinsically phase separated into insulating domains with polar and nonpolar symmetries. Its formation involves a spontaneous symmetry breaking process that appears to be electronically driven, notwithstanding the lack of metallicity in this system. This modulation doping approach allows access to novel phases of matter, promising new avenues for exploring competing quantum matter phases on a silicon platform. C1 [Ming, Fangfei; Mulugeta, Daniel; Tu, Weisong; Smith, Tyler S.; Vilmercati, Paolo; Snijders, Paul C.; Weitering, Hanno H.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Vilmercati, Paolo] Univ Tennessee, Joint Inst Adv Mat, Knoxville, TN 37996 USA. [Lee, Geunseop] Inha Univ, Dept Phys, Inchon 402751, South Korea. [Huang, Ying-Tzu; Diehl, Renee D.] Penn State Univ, Dept Phys, 104 Davey Lab, University Pk, PA 16802 USA. [Snijders, Paul C.; Weitering, Hanno H.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Snijders, PC; Weitering, HH (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.; Snijders, PC; Weitering, HH (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM snijderspc@ornl.gov; hanno@utk.edu RI Vilmercati, Paolo/E-5655-2017 OI Vilmercati, Paolo/0000-0002-3872-8828 FU National Science Foundation [DMR 1410265]; National Research Foundation of Korea (NRF) - Korean government (MSIP) [2015001948] FX We thank Seho Yi and Jun- Hyung Cho for many stimulating discussions. This work was funded by the National Science Foundation under Grant No. DMR 1410265. G.L. acknowledges supports from the National Research Foundation of Korea (NRF) funded by the Korean government (MSIP) (No. 2015001948). NR 34 TC 0 Z9 0 U1 8 U2 8 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 MAR 7 PY 2017 VL 8 AR 14721 DI 10.1038/ncomms14721 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN3LS UT WOS:000395910600001 PM 28266499 ER PT J AU Carbajal, L Dendy, RO Chapman, SC Cook, JWS AF Carbajal, L. Dendy, R. O. Chapman, S. C. Cook, J. W. S. TI Quantifying Fusion Born Ion Populations in Magnetically Confined Plasmas using Ion Cyclotron Emission SO PHYSICAL REVIEW LETTERS LA English DT Article ID TEST REACTOR; BEAM IONS; PRODUCTS; JET; WAVES; INSTABILITY; GENERATION; EXCITATION; TFTR AB Ion cyclotron emission (ICE) offers a unique promise as a diagnostic of the fusion born alpha-particle population in magnetically confined plasmas. Pioneering observations from JET and TFTR found that ICE intensity P-ICE scales approximately linearly with the measured neutron flux from fusion reactions, and with the inferred concentration, n(alpha)/n(i), of fusion born alpha particles confined within the plasma. We present fully nonlinear self-consistent kinetic simulations that reproduce this scaling for the first time. This resolves a long-standing question in the physics of fusion alpha-particle confinement and stability in magnetic confinement fusion plasmas. It confirms the magnetoacoustic cyclotron instability as the likely emission mechanism and greatly strengthens the basis for diagnostic exploitation of ICE in future burning plasmas. C1 [Carbajal, L.] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. [Carbajal, L.; Dendy, R. O.; Chapman, S. C.; Cook, J. W. S.] Univ Warwick, Dept Phys, Ctr Fus Space & Astrophys, Coventry CV4 7AL, W Midlands, England. [Dendy, R. O.] Culham Sci Ctr Abingdon, CCFE, Abingdon OX14 3DB, Oxon, England. [Cook, J. W. S.] First Light Fus Ltd, Oxford Ind Pk, Yarnton OX5 1QU, Oxon, England. RP Carbajal, L (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA.; Carbajal, L (reprint author), Univ Warwick, Dept Phys, Ctr Fus Space & Astrophys, Coventry CV4 7AL, W Midlands, England. EM carbajalgoml@ornl.gov FU Mexican Council of Science and Technology (CONACyT); RCUK Energy Program [EP/I501045]; European Communities; EPSRC; Euratom research and training program [633053] FX L. C. acknowledges the Mexican Council of Science and Technology (CONACyT) for support. This work was part funded by the RCUK Energy Program (under Grant No. EP/I501045) and the European Communities. We acknowledge the EPSRC for financial support. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training program under Grant No. 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. This was written by the authors acting in their own independent capacity and not on behalf of UT-Battelle, LLC, or its affiliates or successors. NR 32 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 MAR 7 PY 2017 VL 118 IS 10 AR 105001 DI 10.1103/PhysRevLett.118.105001 PG 5 WC Physics, Multidisciplinary SC Physics GA EN5LL UT WOS:000396046800007 PM 28339218 ER PT J AU Co, RT Harigaya, K Nomura, Y AF Co, Raymond T. Harigaya, Keisuke Nomura, Yasunori TI Chiral Dark Sector SO PHYSICAL REVIEW LETTERS LA English DT Article ID PLANCK 2015; MATTER; MASS AB We present a simple and natural dark sector model in which dark matter particles arise as composite states of hidden strong dynamics and their stability is ensured by accidental symmetries. The model has only a few free parameters. In particular, the gauge symmetry of the model forbids the masses of dark quarks, and the confinement scale of the dynamics provides the unique mass scale of the model. The gauge group contains an Abelian symmetry U(1)(D), which couples the dark and standard model sectors through kinetic mixing. This model, despite its simple structure, has rich and distinctive phenomenology. In the case where the dark pion becomes massive due to U(1)(D) quantum corrections, direct and indirect detection experiments can probe thermal relic dark matter which is generically a mixture of the dark pion and the dark baryon, and the Large Hadron Collider can discover the U(1)(D) gauge boson. Alternatively, if the dark pion stays light due to a specific U(1)(D) charge assignment of the dark quarks, then the dark pion constitutes dark radiation. The signal of this radiation is highly correlated with that of dark baryons in dark matter direct detection. C1 [Co, Raymond T.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. Lawrence Berkeley Natl Lab, Theoret Phys Grp, Berkeley, CA 94720 USA. RP Co, RT (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. FU Office of Science, Office of High Energy and Nuclear Physics, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [PHY-1316783, PHY-1521446]; MEXT KAKENHI Grant [15H05895] FX We thank Simon Knapen, Surjeet Rajendran, and Sunny Vagnozzi for useful discussions. This work was supported in part by the Director, Office of Science, Office of High Energy and Nuclear Physics, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, by the National Science Foundation under Grants No. PHY-1316783 and No. PHY-1521446, and by MEXT KAKENHI Grant No. 15H05895. NR 43 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 7 PY 2017 VL 118 IS 10 AR 101801 DI 10.1103/PhysRevLett.118.101801 PG 5 WC Physics, Multidisciplinary SC Physics GA EN5LL UT WOS:000396046800006 PM 28339231 ER PT J AU Birkett, M Savory, CN Fioretti, AN Thompson, P Muryn, CA Weerakkody, AD Mitrovic, IZ Hall, S Treharne, R Dhanak, VR Scanlon, DO Zakutayev, A Veal, TD AF Birkett, Max Savory, Christopher N. Fioretti, Angela N. Thompson, Paul Muryn, Christopher A. Weerakkody, A. D. Mitrovic, I. Z. Hall, S. Treharne, Rob Dhanak, Vin R. Scanlon, David O. Zakutayev, Andriy Veal, Tim D. TI Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu3N SO PHYSICAL REVIEW B LA English DT Article ID TOTAL-ENERGY CALCULATIONS; NEGATIVE THERMAL-EXPANSION; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; ANTI-REO3 TYPE CU3N; THIN-FILMS; 1ST PRINCIPLES; THERMODYNAMIC PROPERTIES; ELECTRONIC-PROPERTIES; RECORDING MEDIA AB The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300 K. A direct gap of 1.68 eV is associated with the absorption onset at 300 K, which strengthens continuously and reaches a magnitude of 3.5x10(5) cm(-1) at 2.7 eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24 meV between 4.2 and 300 K, giving an atypically small band-gap temperature coefficient dE(g)/dT of -0.082 meV/K. Additionally, the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50 K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10(-6) K-1 below 80 K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. As band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap. C1 [Birkett, Max; Treharne, Rob; Dhanak, Vin R.; Veal, Tim D.] Univ Liverpool, Stephenson Inst Renewable Energy, Liverpool L69 7ZF, Merseyside, England. [Birkett, Max; Treharne, Rob; Dhanak, Vin R.; Veal, Tim D.] Univ Liverpool, Dept Phys, Liverpool L69 7ZF, Merseyside, England. [Savory, Christopher N.; Scanlon, David O.] UCL, Kathleen Lonsdale Mat Chem, Dept Chem, 20 Gordon St, London WC1H 0AJ, England. [Fioretti, Angela N.; Zakutayev, Andriy] Natl Renewable Energy Lab, Denver West Pkwy, Golden, CO 80401 USA. [Thompson, Paul] European Synchrotron Radiat Facil, UK CRG, XMaS, CS 40220, F-38043 Grenoble 9, France. [Muryn, Christopher A.] Univ Manchester, Sch Chem & PSI, Oxford Rd, Manchester, Lancs, England. [Weerakkody, A. D.; Mitrovic, I. Z.; Hall, S.] Univ Liverpool, Dept Elect Engn & Elect, Brownlow Hill, Liverpool L69 3GJ, Merseyside, England. [Scanlon, David O.] Diamond Light Source Ltd, Diamond House,Harwell Sci & Innovat Campus, Harwell OX11 0DE, Berks, England. RP Birkett, M (reprint author), Univ Liverpool, Stephenson Inst Renewable Energy, Liverpool L69 7ZF, Merseyside, England.; Birkett, M (reprint author), Univ Liverpool, Dept Phys, Liverpool L69 7ZF, Merseyside, England. EM max.birkett@gmail.com; T.Veal@liverpool.ac.uk FU UK Engineering and Physical Sciences Research Council (EPSRC) [EP/K503095/1, EP/J50047/1]; EPSRC [EP/L000202]; U.S. Department of Energy [DE-AC36-08GO28308]; Department of Chemistry at UCL FX This work was supported by UK Engineering and Physical Sciences Research Council (EPSRC) Grants EP/K503095/1 and EP/J50047/1, and by EPSRC funding of the offline x-ray facility of the XMaS beamline at the European Synchrotron Radiation Facility. The computational work was performed on the UCL Legion HPC Facility (Legion@UCL), UCL Grace HPC Facility (Grace@UCL), and the Archer UK National Supercomputing Service via membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202). A.N.F. and A.Z. acknowledge funding from the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 to NREL. C.N.S. acknowledges the Department of Chemistry at UCL for the provision of a DTA studentship. T.D.V. and D.O.S. acknowledge membership of the Materials Design Network. Mohana Rajpalke at the Norwegian University of Science and Technology (formally at Liverpool) is thanked for assistance with SEM measurements. NR 85 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 MAR 6 PY 2017 VL 95 IS 11 AR 115201 DI 10.1103/PhysRevB.95.115201 PG 10 WC Physics, Condensed Matter SC Physics GA EN4VU UT WOS:000396005800006 ER PT J AU Cao, Y Liu, X Xu, WH Yin, WG Meyers, D Kim, J Casa, D Upton, MH Gog, T Berlijn, T Alvarez, G Yuan, SJ Terzic, J Tranquada, JM Hill, JP Cao, G Konik, RM Dean, MPM AF Cao, Yue Liu, X. Xu, Wenhu Yin, Wei-Guo Meyers, D. Kim, Jungho Casa, Diego Upton, M. H. Gog, Thomas Berlijn, Tom Alvarez, Gonzalo Yuan, Shujuan Terzic, Jasminka Tranquada, J. M. Hill, John P. Cao, Gang Konik, Robert M. Dean, M. P. M. TI Giant spin gap and magnon localization in the disordered Heisenberg antiferromagnet Sr2Ir1_xRuxO4 SO PHYSICAL REVIEW B LA English DT Article ID MOTT INSULATOR SR2IRO4; X-RAY-SCATTERING; EXCITATIONS; SUPERCONDUCTORS; ENERGY AB We study the evolution of magnetic excitations in the disordered two- dimensional antiferromagnet Sr2Ir1_xRuxO4. The maximum energy of the magnetic excitation remains robust up to x = 0.77, with a gap opening at low dopings and increasing to over 150 meV at x = 0.77. At these higher Ru concentrations, the dispersive magnetic excitations in Sr2IrO4 are rendered essentially momentum independent. Up to a Ru concentration of x = 0.77, both experiments and first- principles calculations show the Ir J(eff) = 1/ 2 state remains intact. The magnetic gap arises from the local interaction anisotropy in the proximity of the Ru disorder. Under the coherent potential approximation, we reproduce the experimental magnetic excitations using the disordered Heisenberg antiferromagnetic model with suppressed next-nearest-neighbor ferromagnetic coupling. C1 [Cao, Yue; Xu, Wenhu; Yin, Wei-Guo; Meyers, D.; Tranquada, J. M.; Konik, Robert M.; Dean, M. P. M.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Liu, X.] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Liu, X.] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Liu, X.] Collaborat Innovat Ctr Quantum Matter, Beijing, Peoples R China. [Kim, Jungho; Casa, Diego; Upton, M. H.; Gog, Thomas] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. [Berlijn, Tom; Alvarez, Gonzalo] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Berlijn, Tom; Alvarez, Gonzalo] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Yuan, Shujuan; Terzic, Jasminka; Cao, Gang] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Hill, John P.] Brookhaven Natl Lab, NSLS 2, Upton, NY 11973 USA. RP Cao, Y (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. EM ycao@bnl.gov; xliu@aphy.iphy.ac.cn; wenhuxu@bnl.gov; mdean@bnl.gov OI Yin, Weiguo/0000-0002-4965-5329; Dean, Mark/0000-0001-5139-3543 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-SC0012704]; MOST [2015CB921302]; CAS [XDB07020200]; National Thousand Young- Talents Program of China; Scientific User Facilities Division, Basic Energy Sciences, Department of Energy (DOE), USA, under contract with UT-Battelle; NSF [DMR 1712101]; U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX The authors acknowledge fruitful discussions with Gilberto Fabbris and Daniel Haskel. The work at Brookhaven National Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Contract No. DE-SC0012704. X.L. receives financial support from MOST (Grant No. 2015CB921302), CAS (Grant No. XDB07020200), and by the National Thousand Young- Talents Program of China. Work by T.B. and G.A. was performed at the Center for Nanophase Materials Sciences, sponsored by the Scientific User Facilities Division, Basic Energy Sciences, Department of Energy (DOE), USA, under contract with UT-Battelle. Work at the University of Colorado was supported by NSF via Grant No. DMR 1712101. This research used Sector 27 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 36 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 MAR 6 PY 2017 VL 95 IS 12 AR 121103 DI 10.1103/PhysRevB.95.121103 PG 5 WC Physics, Condensed Matter SC Physics GA EN4XW UT WOS:000396011200001 ER PT J AU Monnai, A Mukherjee, S Yin, Y AF Monnai, Akihiko Mukherjee, Swagato Yin, Yi TI Phenomenological consequences of enhanced bulk viscosity near the QCD critical point SO PHYSICAL REVIEW C LA English DT Article ID CRITICAL EXPONENTS; DENSITY; TEMPERATURE; RESTORATION; EQUATIONS AB In the proximity of the QCD critical point the bulk viscosity of quark-gluon matter is expected to be proportional to nearly the third power of the critical correlation length, and become significantly enhanced. This work is the first attempt to study the phenomenological consequences of enhanced bulk viscosity near the QCD critical point. For this purpose, we implement the expected critical behavior of the bulk viscosity within a non-boost-invariant, longitudinally expanding 1 + 1 dimensional causal relativistic hydrodynamical evolution at nonzero baryon density. We demonstrate that the critically enhanced bulk viscosity induces a substantial nonequilibrium pressure, effectively softening the equation of state, and leads to sizable effects in the flow velocity and single-particle distributions at the freeze-out. The observable effects that may arise due to the enhanced bulk viscosity in the vicinity of the QCD critical point can be used as complementary information to facilitate searches for the QCD critical point. C1 [Monnai, Akihiko] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Monnai, Akihiko] CEA Saclay, CNRS URA 2306, Inst Phys Theor, F-91191 Gif Sur Yvette, France. [Mukherjee, Swagato; Yin, Yi] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Yin, Yi] MIT, Ctr Theoret Phys, Cambridge, MA 02139 USA. RP Monnai, A (reprint author), Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA.; Monnai, A (reprint author), CEA Saclay, CNRS URA 2306, Inst Phys Theor, F-91191 Gif Sur Yvette, France. FU RIKEN; JSPS; U.S. Department of Energy [DE-SC0012704]; Beam Energy Scan Theory (BEST) Topical Collaboration FX We would like to thank G. Denicol, U. Heinz, R. Pisarski, L. McLerran, K. Rajagopal, P. Sorensen, and M. Stephanov for very valuable discussions and M. Nahrgang, T. Schafer, and B. Schenke for commenting on the manuscript. A. M. was supported in part by the RIKEN Special Postdoctoral Researcher program and by a JSPS Postdoctoral Fellowship for Research Abroad. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under Contract No. DE-SC0012704, and within the framework of the Beam Energy Scan Theory (BEST) Topical Collaboration. 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 MAR 6 PY 2017 VL 95 IS 3 AR 034902 DI 10.1103/PhysRevC.95.034902 PG 8 WC Physics, Nuclear SC Physics GA EN5BE UT WOS:000396019800003 ER PT J AU Weinrauch, I Savchenko, I Denysenko, D Souliou, SM Kim, HH Le Tacon, M Daemen, LL Cheng, Y Mavrandonakis, A Ramirez-Cuesta, AJ Volkmer, D Schutz, G Hirscher, M Heine, T AF Weinrauch, I. Savchenko, I. Denysenko, D. Souliou, S. M. Kim, H. -H. Le Tacon, M. Daemen, L. L. Cheng, Y. Mavrandonakis, A. Ramirez-Cuesta, A. J. Volkmer, D. Schuetz, G. Hirscher, M. Heine, T. TI Capture of heavy hydrogen isotopes in a metal-organic framework with active Cu(I) sites SO NATURE COMMUNICATIONS LA English DT Article ID SPECTROSCOPY; ADSORPTION; H-2; BINDING AB The production of pure deuterium and the removal of tritium from nuclear waste are the key challenges in separation of light isotopes. Presently, the technological methods are extremely energy-and cost-intensive. Here we report the capture of heavy hydrogen isotopes from hydrogen gas by selective adsorption at Cu(I) sites in a metal-organic framework. At the strongly binding Cu(I) sites (32 kJ mol(-1)) nuclear quantum effects result in higher adsorption enthalpies of heavier isotopes. The capture mechanism takes place most efficiently at temperatures above 80 K, when an isotope exchange allows the preferential adsorption of heavy isotopologues from the gas phase. Large difference in adsorption enthalpy of 2.5 kJ mol(-1) between D-2 and H-2 results in D-2-over-H-2 selectivity of 11 at 100 K, to the best of our knowledge the largest value known to date. Combination of thermal desorption spectroscopy, Raman measurements, inelastic neutron scattering and first principles calculations for H-2/D-2 mixtures allows the prediction of selectivities for tritium-containing isotopologues. C1 [Weinrauch, I.; Schuetz, G.; Hirscher, M.] Max Planck Inst Intelligent Syst, Heisenbergstr 3, D-70569 Stuttgart, Germany. [Savchenko, I.; Mavrandonakis, A.; Heine, T.] Jacobs Univ, Sch Sci & Engn, Campus Ring 1, D-28759 Bremen, Germany. [Denysenko, D.; Volkmer, D.] Univ Augsburg, Inst Phys, Univ Str 1, D-86159 Augsburg, Germany. [Souliou, S. M.; Kim, H. -H.; Le Tacon, M.] Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany. [Daemen, L. L.; Cheng, Y.; Ramirez-Cuesta, A. J.] Oak Ridge Natl Lab, Spallat Neutron Source, POB 2008, Oak Ridge, TN 37831 USA. [Heine, T.] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, Linne Str 2, D-04103 Leipzig, Germany. RP Heine, T (reprint author), Jacobs Univ, Sch Sci & Engn, Campus Ring 1, D-28759 Bremen, Germany.; Heine, T (reprint author), Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, Linne Str 2, D-04103 Leipzig, Germany. EM thomas.heine@uni-leipzig.de RI Ramirez-Cuesta, Timmy/A-4296-2010; Heine, Thomas/H-5446-2011 OI Ramirez-Cuesta, Timmy/0000-0003-1231-0068; Heine, Thomas/0000-0003-2379-6251 FU Deutsche Forschungsgemeinschaft [SPP 1362]; European Commission [ERC-StG 256962] FX Financial support by Deutsche Forschungsgemeinschaft (SPP 1362) and the European Commission (ERC-StG 256962) is gratefully acknowledged. NR 20 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 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR 6 PY 2017 VL 8 AR 14496 DI 10.1038/ncomms14496 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM7OE UT WOS:000395501200001 PM 28262794 ER PT J AU Adcock, CT Tschauner, O Hausrath, EM Udry, A Luo, SN Cai, Y Ren, M Lanzirotti, A Newville, M Kunz, M Lin, C AF Adcock, C. T. Tschauner, O. Hausrath, E. M. Udry, A. Luo, S. N. Cai, Y. Ren, M. Lanzirotti, A. Newville, M. Kunz, M. Lin, C. TI Shock-transformation of whitlockite to merrillite and the implications for meteoritic phosphate SO NATURE COMMUNICATIONS LA English DT Article ID HYDROGEN ISOTOPE COMPOSITIONS; AMPHIBOLE WATER CONTENTS; EQUATION-OF-STATE; CRYSTAL-CHEMISTRY; MARTIAN METEORITES; CALCIUM-PHOSPHATE; VOLATILE CONTENTS; MAGMATIC SYSTEMS; MG-WHITLOCKITE; PARENT BODIES AB Meteorites represent the only samples available for study on Earth of a number of planetary bodies. The minerals within meteorites therefore hold the key to addressing numerous questions about our solar system. Of particular interest is the Ca-phosphate mineral merrillite, the anhydrous end-member of the merrillite-whitlockite solid solution series. For example, the anhydrous nature of merrillite in Martian meteorites has been interpreted as evidence of water-limited late-stage Martian melts. However, recent research on apatite in the same meteorites suggests higher water content in melts. One complication of using meteorites rather than direct samples is the shock compression all meteorites have experienced, which can alter meteorite mineralogy. Here we show whitlockite transformation into merrillite by shock-compression levels relevant to meteorites, including Martian meteorites. The results open the possibility that at least part of meteoritic merrillite may have originally been H+-bearing whitlockite with implications for interpreting meteorites and the need for future sample return. C1 [Adcock, C. T.; Tschauner, O.; Hausrath, E. M.; Udry, A.; Ren, M.] Univ Nevada, Dept Geosci, 4505 South Maryland Pkwy, Las Vegas, NV 89154 USA. [Tschauner, O.] Univ Nevada, High Pressure Sci & Engn Ctr, 4505 South Maryland Pkwy, Las Vegas, NV 89154 USA. [Tschauner, O.] Univ Paris 13, LSPM CNRS, Inst Galilee, 99,JB Clement, F-93430 Villetaneuse, France. [Tschauner, O.; Luo, S. N.] Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ, Chengdu 610031, Sichuan, Peoples R China. [Luo, S. N.; Cai, Y.] Peac Inst Multiscale Sci, Chengdu 610031, Sichuan, Peoples R China. [Cai, Y.] Univ Sci & Technol China, Dept Modern Mech, CAS Key Lab Mat Behav & Design, Hefei 230027, Anhui, Peoples R China. [Lanzirotti, A.; Newville, M.] Univ Chicago, Adv Photon Source, Argonne Natl Lab, GeoScienceEnviro Ctr Adv Radiat Sources, Argonne, IL 60439 USA. [Kunz, M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Lin, C.] Carnegie Inst Sci, Geophys Lab, HPCAT, Argonne, IL 60439 USA. RP Adcock, CT (reprint author), Univ Nevada, Dept Geosci, 4505 South Maryland Pkwy, Las Vegas, NV 89154 USA. EM Christopher.Adcock@unlv.edu RI Luo, Sheng-Nian /D-2257-2010 OI Luo, Sheng-Nian /0000-0002-7538-0541 FU NASA [NNX15AL54G]; University of Nevada, Las Vegas; National Nuclear Security Administration [DE-NA0001982]; LSPM-CNRS, Institut Galilee, Universite Paris 13; 973 Project of China [2014CB845904]; NSF [EAR-1128799]; DOE-GeoSciences [DE-FG02-94ER14466]; DOE-NNSA [DE-NA0001974]; DOE-BES [DE-FG02-99ER45775, DE-AC02-06CH11357]; Advanced Light Source [DE-AC02-05CH11231] FX Funding for shock experiments, synthesis, sample analysis and interpretation was provided by NASA Grant Number NNX15AL54G and by the University of Nevada, Las Vegas. This research was sponsored in part by the National Nuclear Security Administration under the Stewardship Science Academic Alliances programme through DOE Cooperative Agreement DE-NA0001982. Support for data analysis was also provided by LSPM-CNRS, Institut Galilee, Universite Paris 13. Molecular modelling was funded separately and solely through the 973 Project of China (Number 2014CB845904) and NSFC (No. 11627901). GeoSoilEnviroCARS is supported by NSF (EAR-1128799) and DOE-GeoSciences (DE-FG02-94ER14466) grants. Portions of this work were performed at High Pressure Collaborative Access Team (Sector 16), supported by DOE-NNSA under Award Number DE-NA0001974 and DOE-BES under Award Number DE-FG02-99ER45775, with partial instrumentation funding by NSF. APS is supported by DOE-BES, under Contract Number DE-AC02-06CH11357. The Advanced Light Source is supported under Contract Number DE-AC02-05CH11231. We thank George R. Rossman at the Division of Geological and Planetary Sciences, California Institute of Technology. We also thank Courtney Bartlett and Angela Garcia for UNLV laboratory support and Hans Bechtel at Beamline 5.4, at the Advanced Light Source, Lawrence Berkeley National Laboratory. 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 MAR 6 PY 2017 VL 8 AR 14667 DI 10.1038/ncomms14667 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM7PI UT WOS:000395504200001 PM 28262701 ER PT J AU Yang, YB Sufian, RS Alexandru, A Draper, T Glatzmaier, MJ Liu, KF Zhao, Y AF Yang, Yi-Bo Sufian, Raza Sabbir Alexandru, Andrei Draper, Terrence Glatzmaier, Michael J. Liu, Keh-Fei Zhao, Yong TI Glue Spin and Helicity in the Proton from Lattice QCD SO PHYSICAL REVIEW LETTERS LA English DT Article AB We report the first lattice QCD calculation of the glue spin in the nucleon. The lattice calculation is carried out with valence overlap fermions on 2 + 1 flavor domain-wall fermion gauge configurations on four lattice spacings and four volumes including an ensemble with physical values for the quark masses. The glue spin SG in the Coulomb gauge in the modified minimal subtraction (MS) scheme is obtained with one-loop perturbative matching. We find the results fairly insensitive to lattice spacing and quark masses. We also find that the proton momentum dependence of SG in the range 0 <= vertical bar p vertical bar < 1.5 GeV is very mild, and we determine it in the large-momentum limit to be S-G = 0.251(47)(16) at the physical pion mass in the MS scheme at mu(2) = 10 GeV2. If the matching procedure in large-momentum effective theory is neglected, SG is equal to the glue helicity measured in high-energy scattering experiments. C1 [Yang, Yi-Bo; Sufian, Raza Sabbir; Draper, Terrence; Glatzmaier, Michael J.; Liu, Keh-Fei] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA. [Alexandru, Andrei] George Washington Univ, Dept Phys, Washington, DC 20052 USA. [Zhao, Yong] Univ Maryland, Maryland Ctr Fundamental Phys, College Pk, MD 20742 USA. [Zhao, Yong] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. RP Yang, YB (reprint author), Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA. FU U.S. DOE Grant [DE-SC0013065, DE-FG02-95ER40907]; National Science Foundation CAREER Grant [PHY-1151648]; U.S. Department of Energy Office of Science, Office of Nuclear Physics [DE-FG02-93ER-40762, DE-AC02-05CH11231]; Institute of High Energy Physics, Chinese Academy of Science; U.S. Department of Energy, Office of Science, Office of Nuclear Physics, within the framework of the TMD Topical Collaboration; Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]; National Science Foundation [ACI-1053575] FX We thank X.D. Ji and F. Yuan for useful comments and the RBC and UKQCD Collaborations for providing us their domain-wall fermion gauge configurations. This work is supported in part by the U.S. DOE Grant No. DE-SC0013065. A. A. is supported in part by the National Science Foundation CAREER Grant No. PHY-1151648 and by U.S. DOE Grant No. DE-FG02-95ER40907. Y.Z. is supported in part by the U.S. Department of Energy Office of Science, Office of Nuclear Physics under Awards No. DE-FG02-93ER-40762 and No. DE-AC02-05CH11231. Y.-B.Y. also thanks the Institute of High Energy Physics, Chinese Academy of Science for its partial support and hospitality. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, within the framework of the TMD Topical Collaboration. This 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 No. DE-AC05-00OR22725. This work also used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1053575. 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 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD MAR 6 PY 2017 VL 118 IS 10 AR 102001 DI 10.1103/PhysRevLett.118.102001 PG 5 WC Physics, Multidisciplinary SC Physics GA EN5LE UT WOS:000396046100003 PM 28339233 ER PT J AU Lewicki, JP Rodriguez, JN Zhu, C Worsley, MA Wu, AS Kanarska, Y Horn, JD Duoss, EB Ortega, JM Elmer, W Hensleigh, R Fellini, RA King, MJ AF Lewicki, James P. Rodriguez, Jennifer N. Zhu, Cheng Worsley, Marcus A. Wu, Amanda S. Kanarska, Yuliya Horn, John D. Duoss, Eric B. Ortega, Jason M. Elmer, William Hensleigh, Ryan Fellini, Ryan A. King, Michael J. TI 3D-Printing of Meso-structurally Ordered Carbon Fiber/Polymer Composites with Unprecedented Orthotropic Physical Properties SO SCIENTIFIC REPORTS LA English DT Article ID FIBER-REINFORCED POLYMER; SHORT-GLASS-FIBER; COLLOIDAL GELS; BEHAVIOR; POLYPROPYLENE; CONSTRUCTION; ORIENTATION; FABRICATION; INTERFACE; SCAFFOLDS AB Here we report the first example of a class of additively manufactured carbon fiber reinforced composite (AMCFRC) materials which have been achieved through the use of a latent thermal cured aromatic thermoset resin system, through an adaptation of direct ink writing (DIW) 3D-printing technology. We have developed a means of printing high performance thermoset carbon fiber composites, which allow the fiber component of a resin and carbon fiber fluid to be aligned in three dimensions via controlled micro-extrusion and subsequently cured into complex geometries. Characterization of our composite systems clearly show that we achieved a high order of fiber alignment within the composite microstructure, which in turn allows these materials to outperform equivalently filled randomly oriented carbon fiber and polymer composites. Furthermore, our AM carbon fiber composite systems exhibit highly orthotropic mechanical and electrical responses as a direct result of the alignment of carbon fiber bundles in the microscale which we predict will ultimately lead to the design of truly tailorable carbon fiber/polymer hybrid materials having locally programmable complex electrical, thermal and mechanical response. C1 [Lewicki, James P.; Rodriguez, Jennifer N.; Zhu, Cheng; Worsley, Marcus A.; Wu, Amanda S.; Kanarska, Yuliya; Horn, John D.; Duoss, Eric B.; Ortega, Jason M.; Elmer, William; Hensleigh, Ryan; Fellini, Ryan A.; King, Michael J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RP Lewicki, JP (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM lewicki1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The authors wish to acknowledge Ms. Cheryl Evans and Mr. John Sengthay for preparation of samples for optical micrography of DIW cross-sections. The authors also with to thank Novoset Inc. for their provision of cyanate ester resin samples. NR 70 TC 0 Z9 0 U1 34 U2 34 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 MAR 6 PY 2017 VL 7 AR 43401 DI 10.1038/srep43401 PG 14 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM6IR UT WOS:000395416600001 PM 28262669 ER PT J AU Jin, K Mu, S An, K Porter, WD Samolyuk, GD Stocks, GM Bei, H AF Jin, K. Mu, S. An, K. Porter, W. D. Samolyuk, G. D. Stocks, G. M. Bei, H. TI Thermophysical properties of Ni-containing single-phase concentrated solid solution alloys SO MATERIALS & DESIGN LA English DT Article DE Solid solution alloy; Thermophysical properties; Neutron diffraction; Chemical disorder ID HIGH-ENTROPY ALLOYS; THERMAL-EXPANSION COEFFICIENT; SHORT-RANGE ORDER; TEMPERATURE SPECIFIC-HEAT; AT-PERCENT CR; MULTICOMPONENT ALLOYS; CURIE-TEMPERATURE; EQUIATOMIC ALLOYS; CRITICAL-BEHAVIOR; IRON-ALLOYS AB Temperature dependent thermophysical properties, including specific heat capacity, lattice thermal expansion, thermal diffusivity and conductivity, have been systematically studied in Ni and eight Ni-containing singlephase face-centered-cubic concentrated solid solution alloys, at elevated temperatures up to 1273 K. The alloys have similar specific heat values of 0.4-0.5 J.g(-1).K-1 at room temperature, but their temperature dependence varies greatly due to Curie and K-state transitions. The lattice, electronic, and magnetic contributions to the specific heat have been separated based on first-principles methods in NiCo, NiFe, Ni-20Cr and NiCoFeCr. The alloys have similar thermal expansion behavior, with the exception that NiFe and NiCoFe have much lower thermal expansion coefficient in their ferromagnetic state due to magnetostriction effects. Calculations based on the quasi harmonic approximation accurately predict the temperature dependent lattice parameter of NiCo and NiFe with <0.2% error, but underestimated that of Ni-20Cr by 1%, compared to the values determined from neutron diffraction. All the alloys containing Cr have very similar thermal conductivity, which is much lower than that of Ni and the alloys without Cr, due to the large magnetic disorder. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Jin, K.; Mu, S.; Porter, W. D.; Samolyuk, G. D.; Stocks, G. M.; Bei, H.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [An, K.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. RP Bei, H (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM beih@ornl.gov RI An, Ke/G-5226-2011; OI An, Ke/0000-0002-6093-429X; 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 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. A portion of this research used resources at Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. NR 66 TC 0 Z9 0 U1 4 U2 4 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 MAR 5 PY 2017 VL 117 BP 185 EP 192 DI 10.1016/j.matdes.2016.12.079 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA EK6XG UT WOS:000394068800020 ER PT J AU Gould, B Greco, A Stadler, K Xiao, XH AF Gould, Benjamin Greco, Aaron Stadler, Kenred Xiao, Xianghui TI An analysis of premature cracking associated with microstructural alterations in an AISI 52100 failed wind turbine bearing using X-ray tomography SO MATERIALS & DESIGN LA English DT Article DE White etching cracks; X-ray tomography; Bearing failures; Microstructural alterations; Premature fatigue ID ROLLING-CONTACT FATIGUE; WHITE ETCHING AREA; STRUCTURAL ALTERATIONS; FORMATION MECHANISMS; SCUFFING MECHANISM; MICRO-TOMOGRAPHY; GEARBOX BEARINGS; INTERNAL DAMAGE; STAINLESS-STEEL; WEC FORMATION AB Crack surrounded by local areas of microstructural alteration deemed "White etching cracks" (WECs) lead to unpredictable and premature failures within a multitude of applications including wind turbine gearbox bearings. While the exact cause of these failures remains unknown, a large number of hypotheses exist as to how and why these cracks form. The aim of the current work is to elucidate some of these hypotheses by mapping WEC networks within failed wind turbine bearings using high energy X-ray tomography, in an attempt to determine the location of WEC initiation, and the role of defects within the steel, such as inclusions or carbide clusters. Four completely subsurface WECs were found throughout the presented analysis, thereby confirming subsurface initiation as method of WEC formation. Additionally, a multitude of small butterfly like cracks were found around inclusions in the steel, however further analysis is needed to verify if these inclusions are initiation sites for WECs. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Gould, Benjamin; Greco, Aaron] Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA. [Gould, Benjamin] Univ Delaware, Dept Mech Engn, Newark, DE 19716 USA. [Stadler, Kenred] SKF GmbH, Technol & Specificat, Schweinfurt, Germany. [Xiao, Xianghui] Argonne Natl Lab, Adv Photon Source, Lemont, IL USA. RP Gould, B (reprint author), Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA. EM bengould@udel.edu FU U.S. Department of Energy Office of Energy Efficiency and Renewable Energy, Wind and Water Power Technology Office [DE-AC02-06CH11357]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This work is supported by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy, Wind and Water Power Technology Office under Contract No. DE-AC02-06CH11357. The authors are grateful to DOE Project Managers Mr. Michael Derby and Mr. Nick Johnson for their support and encouragement. The authors would also like to acknowledge the assistance provided by our colleagues at Argonne National Laboratory's Tribology Section, especially Dr. Maria De La Cinta Lorenzo Martin for her assistance with electron microscopy and Dr. Oyelayo Ajayi for his helpful discussion on metallurgy. As well as Dr. David L Burris of the University of Delaware's department of Mechanical Engineering for serving as an advisor over the course of this work. This research used resources of the Center for Nanoscale Materials and 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 72 TC 0 Z9 0 U1 2 U2 2 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 MAR 5 PY 2017 VL 117 BP 417 EP 429 DI 10.1016/j.matdes.2016.12.089 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA EK6XG UT WOS:000394068800048 ER PT J AU Liu, P Ptacek, CJ Blowes, DW Finfrock, YZ Gordon, RA AF Liu, Peng Ptacek, Carol J. Blowes, David W. Finfrock, Y. Zou Gordon, Robert A. TI Stabilization of mercury in sediment by using biochars under reducing conditions SO JOURNAL OF HAZARDOUS MATERIALS LA English DT Article DE Biochar; Mercury; X-ray absorption spectroscopy; Confocal x-ray microfluorescence imaging; Early diagenesis ID X-RAY-FLUORESCENCE; ACTIVATED CARBON; ABSORPTION SPECTROSCOPY; CONTAMINATED SEDIMENTS; COMPETITIVE ADSORPTION; EARLY DIAGENESIS; SIZE-EXCLUSION; METHYL MERCURY; WATER; METHYLMERCURY AB Mercury (Hg) is widely distributed in different localities around the world and poses a serious health threat to humans, especially when ingested in the form of methylmercury (MeHg). Efforts have been directed toward decreasing the production of MeHg by converting Hg to stable forms. Activated carbon and biochar have been evaluated as stabilization agents for Hg in contaminated sediments. However, the long-term fate of Hg stabilized by these materials remains unclear. Here, we compare the effectiveness of Hg stabilization using two biochars prepared from switchgrass at 300 degrees C (low T) and 600 degrees C (high T). Experiments were conducted by co-blending biochars and sediment for >600 d under anaerobic conditions. Aqueous concentrations of total Hg and MeHg were greatly reduced in the presence of biochars, with the exception of a spike in MeHg concentration observed at 440 d in the high-T biochar system. Hg co-occurs with S, Fe, Cu, and other elements within the plant structure of low-T biochar particles, but primarily on the outer surfaces of high-T biochar particles. Our results indicate that the stabilization of Hg may be through an early-stage diagenetic process, suggesting that the stabilization of Hg by biochar may be effective over long time frames. (C) 2016 Elsevier B.V. All rights reserved. C1 [Liu, Peng; Ptacek, Carol J.; Blowes, David W.] Univ Waterloo, Dept Earth & Environm Sci, 200 Univ Ave W, Waterloo, ON N2L 3G1, Canada. [Finfrock, Y. Zou; Gordon, Robert A.] Argonne Natl Lab, CLS APS Sect 20, PNCSRF, 9700 S Cass Ave, Argonne, IL 60439 USA. [Finfrock, Y. Zou; Gordon, Robert A.] Canadian Light Source Inc, Div Sci, 44 Innovat Blvd, Saskatoon, SK S7N 2V3, Canada. [Gordon, Robert A.] Simon Fraser Univ, Dept Phys, 8888 Univ Dr, Burnaby, BC V5A 1S6, Canada. RP Ptacek, CJ (reprint author), Univ Waterloo, Dept Earth & Environm Sci, 200 Univ Ave W, Waterloo, ON N2L 3G1, Canada. EM ptacek@uwaterloo.ca FU Natural Sciences and Engineering Research Council of Canada (NSERC); E. I. du Pont de Nemours and Company; Canada Research Chair program; National Science Foundation-Earth Sciences; Department of Energy-GeoSciences; US Department of Energy-Basic Energy Sciences; Canadian Light Source; Canadian Light Source Graduate Student Travel Support Program FX Funding for this research was provided by the Natural Sciences and Engineering Research Council of Canada (NSERC), E. I. du Pont de Nemours and Company, and the Canada Research Chair program. X-ray absorption spectroscopy analysis were performed at Sector 20 PNC/XSD and Sector 13 GSECARS of Advanced Photon Source, Argonne National Laboratory. GSECARS is supported by the National Science Foundation-Earth Sciences and Department of Energy-GeoSciences. PNC/XSD is supported by the US Department of Energy-Basic Energy Sciences, the Canadian Light Source, and its funding partners. The optics used for confocal analysis were provided by Cornell High Energy Synchrotron Source. Peng Liu received support from the Canadian Light Source Graduate Student Travel Support Program. We are grateful for the advice and assistance from A. Wang, J. Ma, K. Paulson, M. Newville, T. Lanzirotti, and Y. Liu, and E.I. du Pont de Nemours and Company, especially R.C. Landis and J. Dyer, and the South River Science Team. NR 49 TC 0 Z9 0 U1 51 U2 51 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 MAR 5 PY 2017 VL 325 BP 120 EP 128 DI 10.1016/j.jhazmat.2016.11.033 PG 9 WC Engineering, Environmental; Engineering, Civil; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EI0LJ UT WOS:000392165700012 PM 27930996 ER PT J AU Singh, NK Gupta, S Pecharsky, VK Balema, VP AF Singh, N. K. Gupta, S. Pecharsky, V. K. Balema, V. P. TI Solvent-free mechanochemical synthesis and magnetic properties of rare-earth based metal-organic frameworks SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Mechanochemical synthesis; Metal-organic frameworks; Magnetic properties; Magnetocaloric ID REFRIGERATION; RELAXATION; MOFS AB Mechanical milling of benzene 1,3,5-tricarboxylic acid [C6H3(COOH)(3)], both with the single and mixed rare earth carbonates [R-2(CO3)(3)center dot xH(2)O; R = Gd, Tb and Dy], leads to the formation of metal-organic frameworks [R{C6H3(COO)(3)}] that adopt MIL-78 type structure. M(T) data of the investigated MOFs do not show any apparent onset of long range magnetic ordering down to 2 K. The M(H) data for Gd {C6H3(COO)(3)} collected at 2 K show deviations from the magnetization behavior expected for noninteracting Gd3+ ions. For the Gd based MOF the temperature dependence of the isothermal magnetic entropy change (i.e. magnetocaloric effect, Delta S-M) exhibits a monotonous increase with decreasing temperature and at T = 3.5 K it reaches 34.1 J kg(-1)K(-1) for a field change (Delta H) of 50 kOe. For the same Delta H the maximum values of Delta S-M for R = Tb and Dy are 5.5 J kg(-1)K(-1) and 8.5 J kg(-1)K(-1) at 9.5 K and 4.5 K, respectively. (C) 2016 Elsevier B.V. All rights reserved. C1 [Singh, N. K.; Balema, V. P.] Sigma Aldrich Corp, Aldrich Mat Sci, 6000 N Teutonia Ave, Milwaukee, WI 53209 USA. [Gupta, S.; Pecharsky, V. K.; Balema, V. P.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. RP Gupta, S; Balema, VP (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA. EM Shalabh@ameslab.gov; vbalema@ameslab.gov FU Sigma-Aldrich Corporation; Office of Basic Sciences of the Office of Science of the U.S. Department of Energy [DE-AC02-07CH11358]; Iowa State University of Science and Technology FX We thank Dr. Meenakshi Hardi for discussions and Dr. Shashi Jasty for support and encouragement. The work at Ames Laboratory was supported by Sigma-Aldrich Corporation (preparation and structural characterization) and the Office of Basic Sciences of the Office of Science of the U.S. Department of Energy under contract No. DE-AC02-07CH11358 with Iowa State University of Science and Technology (magnetic property measurements). NR 28 TC 0 Z9 0 U1 66 U2 66 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 MAR 5 PY 2017 VL 696 BP 118 EP 122 DI 10.1016/j.jallcom.2016.11.220 PG 5 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5NL UT WOS:000391819800016 ER PT J AU Prost, TE Chumbley, LS Mudryk, Y Pecharsky, VK AF Prost, T. E. Chumbley, L. S. Mudryk, Y. Pecharsky, V. K. TI Crystallographic and compositional contributions to the breakdown of the GdNi1-x Co-x solid solution SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Electron microscopy; Magnetoelastic materials; Gadolinium; EBSD; WDS; Rare earth ID MAGNETIC REFRIGERATION; STACKING VARIANTS; ALLOYS; CRB; TRANSITION; FEATURES; CRYSTAL; NI AB The GdNi-GdCo pseudo-binary system, GdNi1-x Co-x, has been investigated by scanning electron microscopy (SEM). While x-ray powder diffraction analysis indicates the existence of the GdNi-type phase in samples up to x = 0.50, SEM investigation of the x = 0.50 sample reveals a two-phase microstructure consisting of the GdNi (1:1) phase and a new Gd-3(Ni, Co) 2 (3:2) phase. Energy dispersive x-ray spectroscopy (EDS) of the 1:1 phase in the x = 0.50 sample indicates a composition near GdNi0.60 Co-0.40 which is assumed to be the upper limit of the solid solution. The persistence of similar to 5 vol% of a Gd(Ni, Co)(2)-type (1:2) secondary phase, fine features penetrating entire grains, and slight Ni, Co composition changes are observed in samples from x = 0.00 to 0.30. EDS analyses of these 1:2 regions indicate a sharp increase in Co with increasing x, while the matrix remains at the nominal composition despite variations suggested from backscattered electron (BSE) imaging. Electron backscattered diffraction analysis points to significant texturing with large similarly oriented grains; the coupons have an overwhelming tendency to grow in the [ 010] direction in columnar grains roughly 50 mu m wide and hundreds of microns long. BSE images of x = 0.30 sectioned along the long direction (yz) of the grains exhibit contrast variations reminiscent of "tiger stripes" while those of surfaces cut perpendicular to the long direction (xy) exhibit long thin features ("stitches") surrounded by darker dendritic regions. Orientation Imaging Microscopy (OIM) of the stitches reveals small rotations of roughly 40 degrees from one side of the stitch to the other, fitting with a mirror twin on the (110) plane. The formation of these twins is assumed to relieve stress caused by the incompatibility of Co in the GdNi matrix and the directional solidification during arc melting. (C) 2016 Elsevier B.V. All rights reserved. C1 [Prost, T. E.; Chumbley, L. S.; Mudryk, Y.; Pecharsky, V. K.] Iowa State Univ, Ames Lab, USDOE, Ames, IA 50011 USA. [Prost, T. E.; Chumbley, L. S.; Pecharsky, V. K.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. RP Prost, TE (reprint author), Iowa State Univ, Ames Lab, USDOE, Ames, IA 50011 USA. EM tprost@iastate.edu FU Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-07CH11358] FX The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University of Science and Technology. This work was supported by the Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under contract No. DE-AC02-07CH11358. NR 23 TC 0 Z9 0 U1 14 U2 14 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 MAR 5 PY 2017 VL 696 BP 382 EP 390 DI 10.1016/j.jallcom.2016.11.312 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5NL UT WOS:000391819800053 ER PT J AU Claypoole, J Novak, S Altwerger, M Dwyer, D Haldar, P Eisaman, M Efstathiadis, H AF Claypoole, Jesse Novak, Steve Altwerger, Mark Dwyer, Dan Haldar, Pradeep Eisaman, Matt Efstathiadis, Harry TI Sputter rate measurements of Cu(In,Ga)Se-2 absorber layers with varied Ga ratios, primary voltage, and angle of incidence by secondary ion mass spectrometry SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Secondary ion mass spectrometry (SIMS); Absorber layer; Semiconductors; Thin films; Photovoltaics; Sputter rate ID SOLAR-CELLS AB Thin film Cu(In, Ga)Se-2 (CIGS) layers were deposited by a 1-stage and 3-stage co-evaporation process on Mo/Glass substrates at various Ga/(Ga + In) ratios (Ga ratio). The sputter rate and the depth profile of 1-stage CIGS absorber layers at various Ga ratios were measured using secondary ion mass spectrometry (SIMS) using different primary voltages and angles of incidence of a Cs beam in order to study how the Ga ratio of CIGS affected the sputter rate. It was determined that there was up to 50% variation in film sputter rate depending on the Ga ratio range, SIMS primary voltage, and angle of incidence. A point-by-point correction method was then developed to correct for relative sputter rate differences in 3-stage CIGS samples with a graded Ga ratio profile. (C) 2016 Elsevier B.V. All rights reserved. C1 [Claypoole, Jesse; Novak, Steve; Altwerger, Mark; Dwyer, Dan; Haldar, Pradeep; Efstathiadis, Harry] SUNY Albany, Polytech Inst, Coll Nanoscale Sci, 257 Fuller Rd, Albany, NY 12203 USA. [Claypoole, Jesse; Novak, Steve; Altwerger, Mark; Dwyer, Dan; Haldar, Pradeep; Efstathiadis, Harry] SUNY Albany, Polytech Inst, Coll Engn, 257 Fuller Rd, Albany, NY 12203 USA. [Eisaman, Matt] Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA. [Eisaman, Matt] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11790 USA. [Eisaman, Matt] SUNY Stony Brook, Dept Elect & Comp Engn, Stony Brook, NY 11790 USA. RP Efstathiadis, H (reprint author), SUNY Albany, Polytech Inst, Coll Nanoscale Sci, 257 Fuller Rd, Albany, NY 12203 USA.; Efstathiadis, H (reprint author), SUNY Albany, Polytech Inst, Coll Engn, 257 Fuller Rd, Albany, NY 12203 USA. EM hefstathiadis@sunypoly.edu FU U.S. Department of Energy, Sustainable Energy Technologies Department [DE-SC0012704]; Brookhaven National Laboratory's Laboratory Directed Research and Development (LDRD) Program FX This work was partially supported by the U.S. Department of Energy, Sustainable Energy Technologies Department under Contract No. DE-SC0012704, and Brookhaven National Laboratory's Laboratory Directed Research and Development (LDRD) Program. NR 11 TC 0 Z9 0 U1 17 U2 17 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 MAR 5 PY 2017 VL 696 BP 808 EP 813 DI 10.1016/j.jallcom.2016.12.007 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5NL UT WOS:000391819800107 ER PT J AU Wang, DM Mu, J Chen, Y Qi, YM Wu, W Wang, YD Xu, HJ Zhang, HF An, K AF Wang, Dongmei Mu, Juan Chen, Yan Qi, Yuming Wu, Wei Wang, Yandong Xu, Haijian Zhang, Haifeng An, Ke TI A study of stress-induced phase transformation and micromechanical behavior of CuZr-based alloy by in-situ neutron diffraction SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE In-situ neutron diffraction technique; Macro mechanical behavior; Stress-induced martensitic transformation; Micromechanical behavior; Stress partitioning ID BULK METALLIC-GLASS; INDUCED MARTENSITIC-TRANSFORMATION; NIAL-CR(MO) LAMELLAR COMPOSITE; SHAPE-MEMORY ALLOY; X-RAY-DIFFRACTION; MATRIX COMPOSITES; DEFORMATION-BEHAVIOR; MECHANICAL-BEHAVIOR; TENSILE DUCTILITY; AMORPHOUS-ALLOYS AB The stress-induced phase transformation and micromechanical behavior of CuZr-based alloy were investigated by in-situ neutron diffraction. The pseudoelastic behavior with a pronounced strainhardening effect is observed. The retained martensite nuclei and the residual stress obtained from the 1st cycle reduce the stress threshold for the martensitic transformation. A critical stress level is required for the reverse martensitic transformation from martensite to B2 phase. An increase of intensity for the B2 (110) plane in the 1st cycle is caused by the twinning along the {112}< 111> twinning system. The convoluted stress partitioning influenced by the elastic and transformation anisotropy along with the newly formed martensite determines the microstress partitioning of the studied CuZr-based alloy. The reversible martensitic transformation is responsible for the pseudoelasticity. The macro mechanical behavior of the pure B2 phase can be divided into 3 stages, which are mediated by the evolvement of the martensitic transformation. 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). (C) 2016 Elsevier B. V. All rights reserved. C1 [Wang, Dongmei; Mu, Juan; Wang, Yandong; Xu, Haijian] Northeastern Univ, Sch Mat Sci & Engn, Key Lab Anisotropy & Texture Mat, Minist Educ, Shenyang 110819, Peoples R China. [Wang, Dongmei; Chen, Yan; Qi, Yuming; Wu, Wei; An, Ke] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Wang, Dongmei] Univ Tennessee, Shull Wollan Ctr, Knoxville, TN 37831 USA. [Zhang, Haifeng] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China. RP An, K (reprint author), Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. EM kean@ornl.gov RI wang, yandong/G-9404-2013; An, Ke/G-5226-2011; OI An, Ke/0000-0002-6093-429X; Wu, Wei/0000-0002-8596-9253 FU U.S. Department of Energy, Basic Energy Sciences, Scientific User Facilities Division; China Scholarship Council (CSC); National Natural Science Foundation of China (NSFC) [51231002, 51471032, 51527801, 51301034]; University of Tennessee FX In situ neutron diffraction experiments were carried out at SNS, ORNL, supported by the U.S. Department of Energy, Basic Energy Sciences, Scientific User Facilities Division. Dongmei Wang is grateful for the financial support provided by the China Scholarship Council (CSC) during the visit to the Oak Ridge National Laboratory (ORNL) and the University of Tennessee. Y.D. Wang, J. Mu and D.M. Wang acknowledge the financial support from the National Natural Science Foundation of China (NSFC) (Grant No.s 51231002, 51471032 and 51527801 and 51301034). The authors thank Mr. M. Frost, Mr. H. Skorpenske from ORNL and Dr. Z.W. Zhu, Dr. Z.K. Li, Dr. P.F. Sha, Mr. Y. Liu, Mr. W.Q. Liu, Mr. D. M. Liu and Mr. D.C. Yu from Shenyang Chinese Academy of Sciences for their technical assistance in this research. NR 69 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 MAR 5 PY 2017 VL 696 BP 1096 EP 1104 DI 10.1016/j.jallcom.2016.12.020 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5NL UT WOS:000391819800143 ER PT J AU Yao, HW Qiao, JW Hawk, JA Zhou, HF Chen, MW Gao, MC AF Yao, H. W. Qiao, J. W. Hawk, J. A. Zhou, H. F. Chen, M. W. Gao, M. C. TI Mechanical properties of refractory high-entropy alloys: Experiments and modeling SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE High-entropy alloy; Mechanical properties; Solid solution strengthening; CALPHAD; Rule of mixtures; First-principles ID EQUIATOMIC MULTICOMPONENT ALLOYS; PRINCIPAL ELEMENT ALLOYS; SOLID-SOLUTION; PHASE-FORMATION; DESIGN; MICROSTRUCTURE; APPROXIMATION; CONSTITUTION; CRYSTALS; TENSILE AB Refractory high-entropy alloys hold the potential for high-temperature applications beyond the capability of the state-of-the-art Ni-based superalloys, and thus, it is important to study their solid solution formation characteristics and mechanical properties. In this study, designed by CALPHAD method, formation of as-cast arc-melted body-centered cubic MoNbTaTiV was experimentally verified using X-ray diffraction and scanning electron microscopy. The measured density and lattice parameter for MoNbTaTiV are 9: 29 g= cm(3) and 3.224 angstrom, which obey the rule of mixtures (ROM). The alloy exhibits high hardness at 443 Hv, high yield strength at 1.4 GPa, and good compressive fracture strength at 2.45 GPa with a fracture strain of similar to 30% at room temperature. The yield strength and hardness values of this alloy, and other single-phase refractory high-entropy alloys, are estimated using a simple model of solid solution strengthening. Reasonable agreement between modeling prediction and experiments is obtained. In addition, first-principles density functional theory calculations predict an enthalpy of formation of -0.865 kJ/mol for the MoNbTaTiV alloy, with calculated atomic volume and elastic properties (e. g., bulk and elastic moduli) obeying the ROM. (C) 2016 Elsevier B. V. All rights reserved. C1 [Yao, H. W.; Qiao, J. W.; Zhou, H. F.] Taiyuan Univ Technol, Coll Mat Sci & Engn, Lab Appl Phys & Mech Adv Mat, Taiyuan 030024, Peoples R China. [Hawk, J. A.; Gao, M. C.] Natl Energy Technol Lab, 1450 Queen Ave SW, Albany, OR 97321 USA. [Gao, M. C.] AECOM, POB 1959, Albany, OR 97321 USA. [Chen, M. W.] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan. RP Qiao, JW (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, Lab Appl Phys & Mech Adv Mat, Taiyuan 030024, Peoples R China.; Gao, MC (reprint author), Natl Energy Technol Lab, 1450 Queen Ave SW, Albany, OR 97321 USA. EM qiaojunwei@gmail.com; michael.gao@netl.doe.gov RI Chen, Mingwei/A-4855-2010; OI Chen, Mingwei/0000-0002-2850-8872; Gao, Michael/0000-0002-0515-846X FU National Natural Science Foundation of China [51371122, 51501123]; Youth Natural Science Foundation of Shanxi Province, China [2015021005, 2015021006]; State Key Lab of Advanced Metals and Materials [2015-Z07, 2016-ZD03]; RES contract [DE-FE-0004000] FX The authors would like to acknowledge the financial support of National Natural Science Foundation of China (Nos. 51371122 and 51501123), the Youth Natural Science Foundation of Shanxi Province, China (Nos. 2015021005 and 2015021006), and the financial support from State Key Lab of Advanced Metals and Materials (Nos. 2015-Z07 and 2016-ZD03). The DFT and CALPHAD modeling work were carried out to support the Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL) - Strategic Center for Coal, managed by Robert Romanosky (Technology Manager) and Charles Miller (Technology Monitor). The Research was executed through NETL's Office of Research and Development's Innovative Process Technologies (IPT) Field Work Proposal. Research performed by AECOM Staff was conducted under the RES contract DE-FE-0004000. NR 64 TC 0 Z9 0 U1 67 U2 67 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 MAR 5 PY 2017 VL 696 BP 1139 EP 1150 DI 10.1016/j.jallcom.2016.11.188 PG 12 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA EH5NL UT WOS:000391819800148 ER PT J AU Borkum, MI Reardon, PN Taylor, RC Isern, NG AF Borkum, Mark I. Reardon, Patrick N. Taylor, Ronald C. Isern, Nancy G. TI Modeling framework for isotopic labeling of heteronuclear moieties SO JOURNAL OF CHEMINFORMATICS LA English DT Article DE Isotopic labeling; Isotopomers; Cumomers; Elementary metabolite units; Metabolic engineering ID METABOLIC FLUX ANALYSIS; CARBON; CELLS AB Background: Isotopic labeling is an analytic technique that is used to track the movement of isotopes through reaction networks. In general, the applicability of isotopic labeling techniques is limited to the investigation of reaction networks that consider homonuclear moieties, whose atoms are of one tracer element with two isotopes, distinguished by the presence of one additional neutron. Results: This article presents a reformulation of the modeling framework for isotopic labeling, generalized to arbitrarily large, heteronuclear moieties, arbitrary numbers of isotopic tracer elements, and arbitrary numbers of isotopes per element, distinguished by arbitrary numbers of additional neutrons. Conclusions: With this work, it is now possible to simulate the isotopic labeling states of metabolites in completely arbitrary biochemical reaction networks. C1 [Borkum, Mark I.; Reardon, Patrick N.; Isern, Nancy G.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, 3335 Innovat Blvd, Richland, WA 99354 USA. [Taylor, Ronald C.] Pacific Northwest Natl Lab, Div Biol Sci, 3335 Innovat Blvd, Richland, WA 99354 USA. RP Borkum, MI (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, 3335 Innovat Blvd, Richland, WA 99354 USA. EM mark.borkum@pnnl.gov OI Reardon, Patrick/0000-0002-6858-0086 FU Office of Biological and Environmental Research; EMSL FX The research was performed using EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Funding for this work was provided in part by the William Wiley Postdoctoral Fellowship from EMSL to P.N.R. Additional funding was provided by the Development of an Integrated EMSL MS and NMR Metabolic Flux Analysis Capability In Support of Systems Biology: Test Application for Biofuels Production intramural research project from EMSL to N.G.I. NR 16 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 1758-2946 J9 J CHEMINFORMATICS JI J. Cheminformatics PD MAR 4 PY 2017 VL 9 AR 14 DI 10.1186/s13321-017-0201-7 PG 11 WC Chemistry, Multidisciplinary; Computer Science, Information Systems; Computer Science, Interdisciplinary Applications SC Chemistry; Computer Science GA EO6VH UT WOS:000396830100002 PM 28303165 ER PT J AU Dalodiere, E Virot, M Morosini, V Chave, T Dumas, T Hennig, C Wiss, T Blanco, OD Shuh, DK Tyliszcak, T Venault, L Moisy, P Nikitenko, SI AF Dalodiere, Elodie Virot, Matthieu Morosini, Vincent Chave, Tony Dumas, Thomas Hennig, Christoph Wiss, Thierry Blanco, Oliver Dieste Shuh, David K. Tyliszcak, Tolek Venault, Laurent Moisy, Philippe Nikitenko, Sergey I. TI Insights into the sonochemical synthesis and properties of salt-free intrinsic plutonium colloids SO SCIENTIFIC REPORTS LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; MULTIBUBBLE CAVITATION; WATER; OXIDE; TRANSPORT; HYDROLYSIS; PARTICLES; STABILITY; CHEMISTRY; PRODUCTS AB Fundamental knowledge on intrinsic plutonium colloids is important for the prediction of plutonium behaviour in the geosphere and in engineered systems. The first synthetic route to obtain salt-free intrinsic plutonium colloids by ultrasonic treatment of PuO2 suspensions in pure water is reported. Kinetics showed that both chemical and mechanical effects of ultrasound contribute to the mechanism of Pu colloid formation. In the first stage, fragmentation of initial PuO2 particles provides larger surface contact between cavitation bubbles and solids. Furthermore, hydrogen formed during sonochemical water splitting enables reduction of Pu(IV) to more soluble Pu(III), which then re-oxidizes yielding Pu(IV) colloid. A comparative study of nanostructured PuO2 and Pu colloids produced by sonochemical and hydrolytic methods, has been conducted using HRTEM, Pu LIII-edge XAS, and O K-edge NEXAFS/STXM. Characterization of Pu colloids revealed a correlation between the number of Pu-O and Pu-Pu contacts and the atomic surface-to-volume ratio of the PuO2 nanoparticles. NEXAFS indicated that oxygen state in hydrolytic Pu colloid is influenced by hydrolysed Pu(IV) species to a greater extent than in sonochemical PuO2 nanoparticles. In general, hydrolytic and sonochemical Pu colloids can be described as core-shell nanoparticles composed of quasi-stoichiometric PuO2 cores and hydrolyzed Pu(IV) moieties at the surface shell. C1 [Dalodiere, Elodie; Virot, Matthieu; Morosini, Vincent; Chave, Tony; Nikitenko, Sergey I.] CNRS CEA UM ENCSM, ICSM, UMR5257, Site Marcoule,BP 17171, F-30207 Bagnols Sur Ceze, France. [Dumas, Thomas; Venault, Laurent; Moisy, Philippe] CEA DEN MAR DRCP, Nucl Energy Div, Radiochem & Proc Dept, BP17171, F-30207 Bagnols Sur Ceze, France. [Hennig, Christoph] Helmholtz Zentrum Dresden Rossendorf, Inst Resource Ecol, Bautzner Landstr 400, D-01328 Dresden, Germany. [Wiss, Thierry; Blanco, Oliver Dieste] European Commiss, Joint Res Ctr, Inst Transuranium Elements, Postfach 2340, D-76125 Karlsruhe, Germany. [Shuh, David K.] Lawrence Berkeley Natl Lab, Div Chem Sci, One Cyclotron Rd, Berkeley, CA 94720 USA. [Tyliszcak, Tolek] Lawrence Berkeley Natl Lab, ALS, One Cyclotron Rd, Berkeley, CA 94720 USA. RP Nikitenko, SI (reprint author), CNRS CEA UM ENCSM, ICSM, UMR5257, Site Marcoule,BP 17171, F-30207 Bagnols Sur Ceze, France. EM serguei.nikitenko@cea.fr RI The Rossendorf Beamline at ESRF, ROBL/A-2586-2011; Moisy, Philippe/H-2477-2015 OI Moisy, Philippe/0000-0002-9331-0846 FU French CEA/DEN/PAREC; European TALISMAN [TALI-C05-17]; U. S. Department of Energy (DOE) at the Lawrence Berkeley National Laboratory (LBNL) [DE-AC02-05CH11231] FX This work was supported by French CEA/DEN/PAREC research program and by European TALISMAN research program (Grant No. TALI-C05-17). The authors thank L. Berardo for XRD, G. Jouan, R. Podor and J. Lautru for SEM, X. Le Goff for TEM analysis, L. Guerin and L. Chareyre for alpha spectroscopy, C. Rey and E. Chomis for BET and M. Guigue, J. Maurin and J. Vermeulen for technical support. Parts of this work and DKS were supported the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences (CSGB) Heavy Element Chemistry program of the U. S. Department of Energy (DOE) at the Lawrence Berkeley National Laboratory (LBNL) under Contract No. DE-AC02-05CH11231. MES Beamline 11.0.2 at the Advacned Light Source (ALS) is supported by the Director, Office of Science, Office of Basic Energy Sciences, Division of CSGB Condensed Phase and Interfacial Molecular Sciences program of the U.S.DOE at LBNL under Contract No. DE-AC02-05CH11231. The ALS and TT are supported by the Director, Office of Science, Office of Basic Energy Sciences of the U.S. DOE at LBNL under Contract No. DE-AC02-05CH11231. NR 35 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 MAR 3 PY 2017 VL 7 AR 43514 DI 10.1038/srep43514 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN8XO UT WOS:000396283400001 PM 28256635 ER PT J AU Raplee, J Plotkowski, A Kirka, MM Dinwiddie, R Okello, A Dehoff, RR Babu, SS AF Raplee, J. Plotkowski, A. Kirka, M. M. Dinwiddie, R. Okello, A. Dehoff, R. R. Babu, S. S. TI Thermographic Microstructure Monitoring in Electron Beam Additive Manufacturing SO SCIENTIFIC REPORTS LA English DT Article ID CRYSTALLOGRAPHIC TEXTURE; INCONEL 718; PARAMETERS; IN718 AB To reduce the uncertainty of build performance in metal additive manufacturing, robust process monitoring systems that can detect imperfections and improve repeatability are desired. One of the most promising methods for in situ monitoring is thermographic imaging. However, there is a challenge in using this technology due to the difference in surface emittance between the metal powder and solidified part being observed that affects the accuracy of the temperature data collected. The purpose of the present study was to develop a method for properly calibrating temperature profiles from thermographic data to account for this emittance change and to determine important characteristics of the build through additional processing. The thermographic data was analyzed to identify the transition of material from metal powder to a solid as-printed part. A corrected temperature profile was then assembled for each point using calibrations for these surface conditions. Using this data, the thermal gradient and solid-liquid interface velocity were approximated and correlated to experimentally observed microstructural variation within the part. This work shows that by using a method of process monitoring, repeatability of a build could be monitored specifically in relation to microstructure control. C1 [Raplee, J.; Plotkowski, A.; Babu, S. S.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. [Kirka, M. M.; Dinwiddie, R.; Okello, A.; Dehoff, R. R.; Babu, S. S.] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN USA. [Kirka, M. M.; Dinwiddie, R.; Okello, A.; Dehoff, R. R.] Oak Ridge Natl Lab, Mat Sci Technol Div, Oak Ridge, TN USA. RP Raplee, J (reprint author), Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. EM jraplee1@vols.utk.edu RI Dehoff, Ryan/I-6735-2016; Okello, Alfred/E-8367-2017 OI Dehoff, Ryan/0000-0001-9456-9633; Okello, Alfred/0000-0002-2085-0905 FU US Department of Energy, Office of Energy, Efficiency, and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; Department of Energy FX This material is based upon work supported by the US Department of Energy, Office of Energy, Efficiency, and Renewable Energy, Advanced Manufacturing Office under contract number DE-AC05-00OR22725. 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-planenergy.gov/downloads/ doe-public-access-plan http://energy.gov/downloads/doe-public-access-plan). The authors would also like to acknowledge Michael Massey for producing the CAD model used in Figure 2. NR 27 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 MAR 3 PY 2017 VL 7 AR 43554 DI 10.1038/srep43554 PG 16 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN8XW UT WOS:000396284300001 PM 28256595 ER PT J AU Yuk, SF Pitike, KC Nakhmanson, SM Eisenbach, M Li, YW Cooper, VR AF Yuk, Simuck F. Pitike, Krishna Chaitanya Nakhmanson, Serge M. Eisenbach, Markus Li, Ying Wai Cooper, Valentino R. TI Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects SO SCIENTIFIC REPORTS LA English DT Article ID FREE PIEZOELECTRIC CERAMICS; GENERALIZED GRADIENT APPROXIMATION; MOLECULAR-DYNAMICS SIMULATION; DENSITY-FUNCTIONAL THEORY; PHASE-TRANSITIONS; SOLID-SOLUTION; X-RAY; NEUTRON-DIFFRACTION; SINGLE-CRYSTALS; BARIUM-TITANATE AB Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO(3) bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy to the modified Perdew-Burke-Erzenhoff functional which was designed specifically for bulk solids (PBEsol). The relative performance of vdW-DF-C09 is strongly linked to the form of the exchange enhancement factor which, like PBEsol, tends to behave like the gradient expansion approximation for small reduced gradients. These results suggest the general-purpose nature of the class of vdW-DF functionals, with particular consequences for predicting material functionality across dense and sparse matter regimes. C1 [Yuk, Simuck F.; Cooper, Valentino R.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Pitike, Krishna Chaitanya; Nakhmanson, Serge M.] Univ Connecticut, Dept Mat Sci & Engn, Storrs, CT 06269 USA. [Pitike, Krishna Chaitanya; Nakhmanson, Serge M.] Univ Connecticut, Inst Mat Sci, Storrs, CT 06269 USA. [Eisenbach, Markus; Li, Ying Wai] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. RP Cooper, VR (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM coopervr@ornl.gov FU U.S. Department of Energy (DOE) [DE-AC02-05CH11231, DE-AC05-00OR22725]; National Science Foundation [DMR 1309114] FX S.F.Y., M.E., and V.R.C. are supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division and the Office of Science Early Career Research Program. K.C.P. and S.M.N. are supported by the National Science Foundation (DMR 1309114). K.C.P. also acknowledges the internship through the Advanced Short Term Research Opportunity (ASTRO) program at Oak Ridge National Laboratory (ORNL), supported by the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division and the Office of Science Early Career Research Program. Y.W.L. is sponsored by the U.S. DOE, Office of Advanced Scientific Computing Research. We gratefully acknowledge the computational resources provided by the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U. S. DOE under Contract No. DE-AC02-05CH11231 and the Oak Ridge Leadership Computing Facility (OLCF), which is supported by the Office of Science of the U.S. DOE under Contract No. DE-AC05-00OR22725. NR 91 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD MAR 3 PY 2017 VL 7 AR 43482 DI 10.1038/srep43482 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN8XE UT WOS:000396282400001 PM 28256544 ER PT J AU Beake, EOR Tucker, MG Dove, MT Phillips, AE AF Beake, Edward O. R. Tucker, Matthew G. Dove, Martin T. Phillips, Anthony E. TI Orientational Disorder in Adamantane and Adamantanecarboxylic Acid SO CHEMPHYSCHEM LA English DT Article DE adamantane; orientational disorder; plastic crystals; reverse Monte Carlo; total neutron scattering ID REVERSE MONTE-CARLO; PHASE-TRANSITIONS; CRYSTAL-STRUCTURES; HYDROCARBONS; DERIVATIVES; MOLECULES; C10H16 AB The molecular crystals adamantane, C10H16, and adamantanecarboxylic acid, C10H15COOH, undergo order-disorder phase transitions at 208 and 250K, respectively. Reverse Monte Carlo refinement of total neutron scattering data collected from deuterated samples immediately above these phase transitions shows that the high-temperature phases are well described by models in which the adamantyl groups are disordered over two sites. No correlation between the orientations of neighbouring molecules is observed. These results demonstrate that the intermolecular potential energy of these materials depends strongly on the orientation of the reference molecule but only very weakly on the orientations of its neighbours. C1 [Beake, Edward O. R.; Dove, Martin T.; Phillips, Anthony E.] Queen Mary Univ London, Sch Phys & Astron, Mile End Rd, London E1 4NS, England. [Tucker, Matthew G.] Rutherford Appleton Lab, ISIS Neutron & Muon Source, Didcot OX11 0QX, Oxon, England. [Tucker, Matthew G.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37830 USA. RP Dove, MT; Phillips, AE (reprint author), Queen Mary Univ London, Sch Phys & Astron, Mile End Rd, London E1 4NS, England. EM martin.dove@qmul.ac.uk; a.e.phillips@qmul.ac.uk FU EPSRC [EP/K000233/1, EP/K000128/1] FX We are pleased to acknowledge the ISIS Neutron and Muon source for neutron beam time and the EPSRC for provision of the MidPlus high-performance computing system on which the calculations were performed (EP/K000233/1, EP/K000128/1), and for a studentship for E. O. R. B. NR 35 TC 0 Z9 0 U1 3 U2 3 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1439-4235 EI 1439-7641 J9 CHEMPHYSCHEM JI ChemPhysChem PD MAR 3 PY 2017 VL 18 IS 5 BP 459 EP 464 DI 10.1002/cphc.201601219 PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM6LC UT WOS:000395423100004 PM 28000340 ER PT J AU Moretti, F Hovhannesyan, K Derdzyan, M Bizarri, GA Bourret, ED Petrosyan, AG Dujardin, C AF Moretti, Federico Hovhannesyan, Karine Derdzyan, Marina Bizarri, Gregory A. Bourret, Edith D. Petrosyan, Ashot G. Dujardin, Christophe TI Consequences of Ca Codoping in YAlO3:Ce Single Crystals SO CHEMPHYSCHEM LA English DT Article DE Ca codoping; cerium; energy transfer; scintillator; yttrium aluminium perovskite ID RADIOLUMINESCENCE SENSITIZATION; SCINTILLATION PROPERTIES; GARNET CRYSTALS; ALUMINUM-GARNET; CE3+; FLUORESCENCE; LUALO3-CE; AFTERGLOW; EMISSION; GROWTH AB The influence of Ca codoping on the optical absorption, photo-, radio-, and thermo-luminescence properties of YAlO3:Ce (YAP:Ce) crystals has been studied for four different calcium concentrations ranging from 0 to 500ppm. Ca codoping results in a partial oxidation of Ce3+ into Ce4+, The luminescence time response under pulsed X-ray excitation of the Ce3+/Ce4+ admixure clearly demonstrates the role of hole migration on both the rise time and the generally observed slow components. From an application point of view, Ca codoping significantly improves the timing performances, but the induced presence of Ce4+ ions is also the cause of a reduction in scintillation efficiency. C1 [Moretti, Federico; Dujardin, Christophe] Univ Claude Bernard Lyon 1, Inst Lumiere Matiere, UMR55306, CNRS, Batiment Kastler 10 Rue Ada Byron, F-69622 Villeurbanne, France. [Hovhannesyan, Karine; Derdzyan, Marina; Petrosyan, Ashot G.] Natl Acad Sci, Inst Phys Res, Ashtarak 0203, Armenia. [Bizarri, Gregory A.; Bourret, Edith D.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Moretti, Federico] Univ Milano Bicocca, Dept Mat Sci, Milan, Italy. RP Moretti, F; Dujardin, C (reprint author), Univ Claude Bernard Lyon 1, Inst Lumiere Matiere, UMR55306, CNRS, Batiment Kastler 10 Rue Ada Byron, F-69622 Villeurbanne, France.; Moretti, F (reprint author), Univ Milano Bicocca, Dept Mat Sci, Milan, Italy. EM federico.moretti@mater.unimib.it; cristhophe.dujardin@univ-lyon1.fr FU European Union [644260] FX This work was performed in the scope of the International Associated Laboratory (CNRS-France & SCS-Armenia) IRMAS and of the European Union Horizon 2020 Programme under grant agreement no. 644260 (INTELUM). The authors are also grateful to Steve Hanrahan from LBNL for his support in pulsed X-ray excited scintillation time response. NR 42 TC 0 Z9 0 U1 1 U2 1 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1439-4235 EI 1439-7641 J9 CHEMPHYSCHEM JI ChemPhysChem PD MAR 3 PY 2017 VL 18 IS 5 BP 493 EP 499 DI 10.1002/cphc.201601190 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM6LC UT WOS:000395423100009 PM 28006081 ER PT J AU Emma, C Feng, Y Nguyen, DC Ratti, A Pellegrini, C AF Emma, C. Feng, Y. Nguyen, D. C. Ratti, A. Pellegrini, C. TI Compact double-bunch x-ray free electron lasers for fresh bunch self-seeding and harmonic lasing SO PHYSICAL REVIEW ACCELERATORS AND BEAMS LA English DT Article ID GENERATION; DEFLECTOR; SEPARATOR; DESIGN; FELS AB This paper presents a novel method to improve the longitudinal coherence, efficiency and maximum photon energy of x-ray free electron lasers (XFELs). The method is equivalent to having two separate concatenated XFELs. The first uses one bunch of electrons to reach the saturation regime, generating a high power self-amplified spontaneous emission x-ray pulse at the fundamental and third harmonic. The x-ray pulse is filtered through an attenuator/monochromator and seeds a different electron bunch in the second FEL, using the fundamental and/or third harmonic as an input signal. In our method we combine the two XFELs operating with two bunches, separated by one or more rf cycles, in the same linear accelerator. We discuss the advantages and applications of the proposed system for present and future XFELs. C1 [Emma, C.; Pellegrini, C.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. [Feng, Y.; Ratti, A.; Pellegrini, C.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Nguyen, D. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Emma, C (reprint author), Univ Calif Los Angeles, Los Angeles, CA 90095 USA. FU U.S. Department of Energy [DE-SC0009983:0003]; LANL Laboratory Directed Research and Development Program FX This work was funded by the U.S. Department of Energy under Grant No. DE-SC0009983:0003. D. C. N. work at Los Alamos National Laboratory (LANL) was supported by the LANL Laboratory Directed Research and Development Program. We wish to thank Z. Huang, A. Marinelli, G. Marcus and T. Raubenheimer for many useful discussions. NR 45 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 2469-9888 J9 PHYS REV ACCEL BEAMS JI Phys. Rev. Accel. Beams PD MAR 3 PY 2017 VL 20 IS 3 AR 030701 DI 10.1103/PhysRevAccelBeams.20.030701 PG 10 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EN5PR UT WOS:000396058500001 ER PT J AU Guillemin, S Parize, R Carabetta, J Cantelli, V Albertini, D Gautier, B Bremond, G Fong, DD Renevier, H Consonni, V AF Guillemin, Sophie Parize, Romain Carabetta, Joseph Cantelli, Valentina Albertini, David Gautier, Brice Bremond, Georges Fong, Dillon D. Renevier, Hubert Consonni, Vincent TI Quantitative and simultaneous analysis of the polarity of polycrystalline ZnO seed layers and related nanowires grown by wet chemical deposition SO NANOTECHNOLOGY LA English DT Article DE ZnO seed layers; nanowires; polarity; resonant x-ray diffraction; wet chemical deposition ID ANOMALOUS FINE-STRUCTURE; X-RAY-DIFFRACTION; CRYSTALLOGRAPHIC POLARITY; THIN-FILMS; BATH DEPOSITION; OXIDE SURFACES; ARRAYS; MECHANISM; NANOSTRUCTURES; ORIENTATION AB The polarity in ZnO nanowires is an important issue since it strongly affects surface configuration and reactivity, nucleation and growth, electro-optical properties, and nanoscale-engineering device performances. However, measuring statistically the polarity of ZnO nanowire arrays grown by chemical bath deposition and elucidating its correlation with the polarity of the underneath polycrystalline ZnO seed layer grown by the sol-gel process represents a major difficulty. To address that issue, we combine resonant x-ray diffraction (XRD) at Zn K-edge using synchrotron radiation with piezoelectric force microscopy and polarity-sensitive chemical etching to statistically investigate the polarity of more than 107 nano-objects both on the macroscopic and local microscopic scales, respectively. By using high temperature annealing under an argon atmosphere, it is shown that the compact, highly c-axis oriented ZnO seed layer is more than 92% Zn-polar and that only a few small O-polar ZnO grains with an amount less than 8% are formed. Correlatively, the resulting ZnO nanowires are also found to be Zn-polar, indicating that their polarity is transferred from the c-axis oriented ZnO grains acting as nucleation sites in the seed layer. These findings pave the way for the development of new strategies to form unipolar ZnO nanowire arrays as a requirement for a number of nanoscale-engineering devices like piezoelectric nanogenerators. They also highlight the great advantage of resonant XRD as a macroscopic, non-destructive method to simultaneously and statistically measure the polarity of ZnO nanowire arrays and of the underneath ZnO seed layer. C1 [Guillemin, Sophie; Parize, Romain; Cantelli, Valentina; Renevier, Hubert; Consonni, Vincent] Univ Grenoble Alpes, CNRS, LMGP, F-38000 Grenoble, France. [Guillemin, Sophie; Albertini, David; Gautier, Brice; Bremond, Georges] Univ Lyon, CNRS ECL CPE INSA Lyon, UMR 5270, Inst Nanotechnol Lyon, 7 Ave Jean Capelle, F-69621 Villeurbanne, France. [Carabetta, Joseph] Univ Grenoble Alpes, CNRS, Inst NEEL, F-38000 Grenoble, France. [Fong, Dillon D.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Consonni, V (reprint author), Univ Grenoble Alpes, CNRS, LMGP, F-38000 Grenoble, France. EM vincent.consonni@grenoble-inp.fr FU Carnot Institute Energies du Futur through the project CLAPE; Grenoble INP via a Bonus Qualite Recherche grant through the project CELESTE; la Region Rhone-Alpes via the Research Cluster Micro-Nano; Nanosciences Foundation of Grenoble; la Region Rhone-Alpes; Centre of Excellence of Multifunctional Architectured Materials 'CEMAM' - 'Investments for the Future' Program [ANR-10-LABX-44-01]; Labex CEMAM; US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; French National Research Agency (ANR) under "Investissements d'avenir" program [ANR-11-EQPX-0010] FX The authors would like to thank SOLEIL and CRG-F committee for beamtime allocation (20140419), the BM2-D2AM staff at ESRF for his assistance during the experiment and Herve Roussel (LMGP, Grenoble, France) for his assistance regarding the XRR measurements. This work was partly supported by the Carnot Institute Energies du Futur through the project CLAPE and by Grenoble INP via a Bonus Qualite Recherche grant through the project CELESTE. Funding from la Region Rhone-Alpes via the Research Cluster Micro-Nano and from the Nanosciences Foundation of Grenoble is also acknowledged. SG held a doctoral fellowship from la Region Rhone-Alpes. The authors would also like to thank the facilities, and the scientific and technical assistance of the CMTC characterization platform of Grenoble INP supported by the Centre of Excellence of Multifunctional Architectured Materials 'CEMAM' no ANR-10-LABX-44-01 funded by the 'Investments for the Future' Program. RP and VC held doctoral and post-doctoral fellowships from Labex CEMAM and Nanosciences Foundation of Grenoble, respectively. D D F was supported by Nanosciences Foundation of Grenoble and the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. JC was supported by the French National Research Agency (ANR) under the "Investissements d'avenir" program with the grant number: ANR-11-EQPX-0010. NR 64 TC 0 Z9 0 U1 9 U2 9 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0957-4484 EI 1361-6528 J9 NANOTECHNOLOGY JI Nanotechnology PD MAR 3 PY 2017 VL 28 IS 9 AR 095704 DI 10.1088/1361-6528/aa5657 PG 10 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Science & Technology - Other Topics; Materials Science; Physics GA EN1GT UT WOS:000395759200001 PM 28135207 ER PT J AU Hippalgaonkar, K Wang, Y Ye, Y Qiu, DY Zhu, H Wang, Y Moore, J Louie, SG Zhang, X AF Hippalgaonkar, Kedar Wang, Ying Ye, Yu Qiu, Diana Y. Zhu, Hanyu Wang, Yuan Moore, Joel Louie, Steven G. Zhang, Xiang TI High thermoelectric power factor in two-dimensional crystals of MoS2 SO PHYSICAL REVIEW B LA English DT Article ID SINGLE-LAYER MOS2; MONOLAYER MOLYBDENUM-DISULFIDE; FIELD-EFFECT TRANSISTORS; TRANSPORT-PROPERTIES; TRANSITION; SEMICONDUCTORS; CONDUCTIVITY; PERFORMANCE; MOBILITY; STATES AB The quest for high-efficiency heat-to-electricity conversion has been one of the major driving forces toward renewable energy production for the future. Efficient thermoelectric devices require high voltage generation from a temperature gradient and a large electrical conductivity while maintaining a low thermal conductivity. For a given thermal conductivity and temperature, the thermoelectric power factor is determined by the electronic structure of the material. Low dimensionality (1D and 2D) opens new routes to a high power factor due to the unique density of states (DOS) of confined electrons and holes. The 2D transition metal dichalcogenide (TMDC) semiconductors represent a new class of thermoelectric materials not only due to such confinement effects but especially due to their large effective masses and valley degeneracies. Here, we report a power factor of MoS2 as large as 8.5 mW m(-1) K-2 at room temperature, which is among the highest measured in traditional, gapped thermoelectric materials. To obtain these high power factors, we perform thermoelectric measurements on few-layer MoS2 in the metallic regime, which allows us to access the 2D DOS near the conduction band edge and exploit the effect of 2D confinement on electron scattering rates, resulting in a large Seebeck coefficient. The demonstrated high, electronically modulated power factor in 2D TMDCs holds promise for efficient thermoelectric energy conversion. C1 [Hippalgaonkar, Kedar; Wang, Ying; Ye, Yu; Zhu, Hanyu; Wang, Yuan; Zhang, Xiang] Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, 3112 Etcheverry Hall, Berkeley, CA 94720 USA. [Hippalgaonkar, Kedar; Qiu, Diana Y.; Wang, Yuan; Moore, Joel; Louie, Steven G.; Zhang, Xiang] Lawrence Berkeley Natl Lab LBNL, Mat Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Hippalgaonkar, Kedar] Agcy Sci Technol & Res, Inst Mat Res & Engn, Singapore, Singapore. [Qiu, Diana Y.; Moore, Joel; Louie, Steven G.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Zhang, X (reprint author), Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, 3112 Etcheverry Hall, Berkeley, CA 94720 USA.; Zhang, X (reprint author), Lawrence Berkeley Natl Lab LBNL, Mat Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM xiang@berkeley.edu FU U.S. DOE, Basic Energy Sciences Energy Frontier Research Center (DoE-LMI-EFRC) [DOE DE-AC02-05CH11231]; National Science Foundation [DMR-1508412]; Science and Engineering Research Council [152 72 00018] FX This work was supported by the U.S. DOE, Basic Energy Sciences Energy Frontier Research Center (DoE-LMI-EFRC) under Award No. DOE DE-AC02-05CH11231. Theoretical calculations were funded by the National Science Foundation under Grant No. DMR-1508412. K.H. also acknowledges Pharos Funding from the Science and Engineering Research Council (Grant No. 152 72 00018). NR 56 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 MAR 3 PY 2017 VL 95 IS 11 AR 115407 DI 10.1103/PhysRevB.95.115407 PG 9 WC Physics, Condensed Matter SC Physics GA EN4VL UT WOS:000396004900003 ER PT J AU Ma, X Reichhardt, CJO Reichhardt, C AF Ma, X. Reichhardt, C. J. Olson Reichhardt, C. TI Reversible vector ratchets for skyrmion systems SO PHYSICAL REVIEW B LA English DT Article ID CURRENT-DRIVEN DYNAMICS; MAGNETIC SKYRMIONS; ROOM-TEMPERATURE; CHIRAL MAGNET; MOTION; REVERSALS; DENSITY; LATTICE AB We show that ac driven skyrmions interacting with an asymmetric substrate provide a realization of a class of ratchet system which we call a vector ratchet that arises due to the effect of the Magnus term on the skyrmion dynamics. In a vector ratchet, the dc motion induced by the ac drive can be described as a vector that can be rotated clockwise or counterclockwise relative to the substrate asymmetry direction. Up to a full 360 degrees rotation is possible for varied ac amplitudes or skyrmion densities. In contrast to overdamped systems, in which ratchet motion is always parallel to the substrate asymmetry direction, vector ratchets allow the ratchet motion to be in any direction relative to the substrate asymmetry. It is also possible to obtain a reversal in the direction of rotation of the vector ratchet, permitting the creation of a reversible vector ratchet. We examine vector ratchets for ac drives applied parallel or perpendicular to the substrate asymmetry direction, and show that reverse ratchet motion can be produced by collective effects. No reversals occur for an isolated skyrmion on an asymmetric substrate. Since a vector ratchet can produce motion in any direction, it could represent a method for controlling skyrmion motion for spintronic applications. C1 [Ma, X.; Reichhardt, C. J. Olson; Reichhardt, C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Ma, X.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. RP Ma, X (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Ma, X (reprint author), Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. FU National Nuclear Security Administration of the U.S. Department of Energy at LANL [DE-AC52-06NA25396] FX This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at LANL under Contract No. DE-AC52-06NA25396. NR 53 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 MAR 3 PY 2017 VL 95 IS 10 AR 104401 DI 10.1103/PhysRevB.95.104401 PG 10 WC Physics, Condensed Matter SC Physics GA EN4TM UT WOS:000395999800004 ER PT J AU Chou, AS Gustafson, R Hogan, C Kamai, B Kwon, O Lanza, R Larson, SL McCuller, L Meyer, SS Richardson, J Stoughton, C Tomlin, R Weiss, R AF Chou, Aaron S. Gustafson, Richard Hogan, Craig Kamai, Brittany Kwon, Ohkyung Lanza, Robert Larson, Shane L. McCuller, Lee Meyer, Stephan S. Richardson, Jonathan Stoughton, Chris Tomlin, Raymond Weiss, Rainer CA Holometer Collaboration TI MHz gravitational wave constraints with decameter Michelson interferometers SO PHYSICAL REVIEW D LA English DT Article ID DETECTOR AB A new detector, the Fermilab Holometer, consists of separate yet identical 39-meter Michelson interferometers. Strain sensitivity achieved is better than 10(-21) / root Hz between 1 to 13 MHz from a 130-h data set. This measurement exceeds the sensitivity and frequency range made from previous high frequency gravitational wave experiments by many orders of magnitude. Constraints are placed on a stochastic background at 382 Hz resolution. The 3 sigma upper limit on Omega(GW), the gravitational wave energy density normalized to the closure density, ranges from 5.6 x 10(12) at 1 MHz to 8.4 x 10(15) at 13 MHz. Another result from the same data set is a search for nearby primordial black hole binaries (PBHB). There are no detectable monochromatic PBHBs in the mass range 0.83-3.5 x 10(21) g between the Earth and the Moon. Projections for a chirp search with the same data set increase the mass range to 0.59 - 2.5 x 10(25) g and distances out to Jupiter. This result presents a new method for placing limits on a poorly constrained mass range of primordial black holes. Additionally, solar system searches for PBHBs place limits on their contribution to the total dark matter fraction. C1 [Chou, Aaron S.; Hogan, Craig; Kamai, Brittany; Stoughton, Chris; Tomlin, Raymond] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Gustafson, Richard; Richardson, Jonathan] Univ Michigan, Ann Arbor, MI 48109 USA. [Hogan, Craig; Kamai, Brittany; Kwon, Ohkyung; Lanza, Robert; McCuller, Lee; Meyer, Stephan S.; Richardson, Jonathan] Univ Chicago, Chicago, IL 60637 USA. [Kamai, Brittany] Vanderbilt Univ, Nashville, TN 37235 USA. [Kwon, Ohkyung] Korea Adv Inst Sci & Technol, Daejeon 34141, South Korea. [Lanza, Robert; McCuller, Lee; Weiss, Rainer] MIT, Cambridge, MA 02139 USA. [Larson, Shane L.] Northwestern Univ, Evanston, IL 60208 USA. [Larson, Shane L.] Adler Planetarium, Chicago, IL 60605 USA. RP Kamai, B (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. EM bkamai@ligo.caltech.edu FU Department of Energy at Fermilab [DE-AC02-07CH11359]; Early Career Research Program [FNAL FWP 11-03]; John Templeton Foundation; National Science Foundation [PHY-1205254, DGE-1144082]; NASA [NNX09AR38G]; Fermi Research Alliance; Kavli Institute for Cosmological Physics; University of Chicago/Fermilab Strategic Collaborative Initiatives; Science Support Consortium; Universities Research Association Visiting Scholars Program; Ford Foundation; Basic Science Research Program of the National Research Foundation of Korea (NRF) - Ministry of Education [NRF-2016R1D1A1B03934333]; National Science Foundation Graduate Research Fellowship Program [DGE-0638477, DGE-0909667] FX This work was supported by the Department of Energy at Fermilab under Contract No. DE-AC02-07CH11359 and the Early Career Research Program (FNAL FWP 11-03), and by grants from the John Templeton Foundation, the National Science Foundation (Grants No. PHY-1205254 and No. DGE-1144082), NASA (Grant No. NNX09AR38G), the Fermi Research Alliance, the Kavli Institute for Cosmological Physics, University of Chicago/Fermilab Strategic Collaborative Initiatives, Science Support Consortium, and the Universities Research Association Visiting Scholars Program. B. K. was supported by National Science Foundation Graduate Research Fellowship Program (DGE-0909667), Universities Research Association Visiting Scholars Program and the Ford Foundation. O. K. was supported by the Basic Science Research Program (Grant No. NRF-2016R1D1A1B03934333) of the National Research Foundation of Korea (NRF) funded by the Ministry of Education. L. M. was supported by National Science Foundation Graduate Research Fellowship Program (DGE-0638477). The Holometer team gratefully acknowledges the extensive support and contributions of Bradford Boonstra, Benjamin Brubaker, Andrea Bryant, Marcin Burdzy, Herman Cease, Tim Cunneen, Steve Dixon, Bill Dymond, Valera Frolov, Jose Gallegos, Hank Glass, Emily Griffith, Hartmut Grote, Gaston Gutierrez, Evan Hall, Sten Hansen, Young-Kee Kim, Mark Kozlovsky, Dan Lambert, Scott McCormick, Erik Ramberg, Doug Rudd, Geoffrey Schmit, Alex Sippel, Jason Steffen, Sali Sylejmani, David Tanner, Jim Volk, Sam Waldman, William Wester, and James Williams for the design and construction of the apparatus. NR 31 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 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD MAR 3 PY 2017 VL 95 IS 6 AR 063002 DI 10.1103/PhysRevD.95.063002 PG 7 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EN5FP UT WOS:000396031300002 ER PT J AU Grohs, E Fuller, GM Kishimoto, CT Paris, MW AF Grohs, E. Fuller, George M. Kishimoto, C. T. Paris, Mark W. TI Lepton asymmetry, neutrino spectral distortions, and big bang nucleosynthesis SO PHYSICAL REVIEW D LA English DT Article ID EARLY UNIVERSE; DARK-MATTER; NONEQUILIBRIUM CORRECTIONS; PRIMORDIAL ABUNDANCE; FLAVOR OSCILLATIONS; COSMOLOGICAL BARYON; MASSLESS NEUTRINOS; STERILE NEUTRINOS; DEUTERIUM; GENERATION AB We calculate Boltzmann neutrino energy transport with self-consistently coupled nuclear reactions through the weak-decoupling-nucleosynthesis epoch in an early universe with significant lepton numbers. We find that the presence of lepton asymmetry enhances processes which give rise to nonthermal neutrino spectral distortions. Our results reveal how asymmetries in energy and entropy density uniquely evolve for different transport processes and neutrino flavors. The enhanced distortions in the neutrino spectra alter the expected big bang nucleosynthesis light element abundance yields relative to those in the standard Fermi-Dirac neutrino distribution cases. These yields, sensitive to the shapes of the neutrino energy spectra, are also sensitive to the phasing of the growth of distortions and entropy flow with time/scale factor. We analyze these issues and speculate on new sensitivity limits of deuterium and helium to lepton number. C1 [Grohs, E.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Fuller, George M.; Kishimoto, C. T.] Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA. [Kishimoto, C. T.] Univ San Diego, Dept Phys & Biophys, San Diego, CA 92110 USA. [Paris, Mark W.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Grohs, E (reprint author), Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. FU Office of Science of the U.S. Department of Energy [DE-AC0205CH11231]; National Science Foundation at University of California San Diego [PHY-1307372]; Los Alamos National Laboratory Institutional Computing Program, under U.S. Department of Energy National Nuclear Security Administration Award [DE-AC5206NA25396]; Los Alamos National Laboratory, Laboratory Directed Research and Development Program FX We thank Fred Adams, J. Richard Bond, Lauren Gilbert, Luke Johns, Joel Meyers, Matthew Wilson, and Nicole Vassh for useful conversations. This research used resources of the National Energy Research Scientific Computing Center, a Department of Energy Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC0205CH11231. This work was supported in part by National Science Foundation Grant No. PHY-1307372 at University of California San Diego; by the Los Alamos National Laboratory Institutional Computing Program, under U.S. Department of Energy National Nuclear Security Administration Award No. DE-AC5206NA25396; and by the Los Alamos National Laboratory, Laboratory Directed Research and Development Program. NR 85 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 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD MAR 3 PY 2017 VL 95 IS 6 AR 063503 DI 10.1103/PhysRevD.95.063503 PG 19 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EN5FP UT WOS:000396031300007 ER PT J AU Chambers, SA Droubay, TC Kaspar, TC Nayyar, IH McBriarty, ME Heald, SM Keavney, DJ Bowden, ME Sushko, PV AF Chambers, Scott A. Droubay, Timothy C. Kaspar, Tiffany C. Nayyar, Iffat H. McBriarty, Martin E. Heald, Steve M. Keavney, David J. Bowden, Mark E. Sushko, Peter V. TI Electronic and Optical Properties of a Semiconducting Spinel (Fe2CrO4) SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article DE chromium ferrite; epitaxial films; photoelectronic properties ID AUGMENTED-WAVE METHOD; X-RAY-DIFFRACTION; FE-CR SPINELS; MAGNETIC MEASUREMENTS; LATTICE-PARAMETERS; SYSTEM; CRFE2O4; SURFACE AB Epitaxial chromium ferrite (Fe2CrO4), prepared by state-of-the-art oxygen plasma assisted molecular beam epitaxy, is shown to exhibit unusual electronic transport properties driven by the crystallographic structure and composition of the material. Replacing 1/3 of the Fe cations with Cr converts the host ferrimagnet from a metal into a semiconductor by virtue of its fixed valence (3+); Cr substitutes for Fe at B sites in the spinel lattice. By contrast, replacing 2/3 of the Fe cations with Cr results in an insulator. Three candidate conductive paths, all involving electron hopping between Fe2+ and Fe3+, are identified in Fe2CrO4. Moreover, Fe2CrO4 is shown to be photoconductive across the visible portion of the electromagnetic spectrum. As a result, this material is of potential interest for important photo-electrochemical processes such as water splitting. C1 [Chambers, Scott A.; Droubay, Timothy C.; Kaspar, Tiffany C.; Nayyar, Iffat H.; McBriarty, Martin E.; Sushko, Peter V.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, POB 999, Richland, WA 99354 USA. [Heald, Steve M.; Keavney, David J.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Bowden, Mark E.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, POB 999, Richland, WA 99354 USA. RP Chambers, SA (reprint author), Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, POB 999, Richland, WA 99354 USA. EM sa.chambers@pnnl.gov FU U.S. Department of Energy, Office of Science, Division of Materials Sciences and Engineering [10122]; Department of Energy's Office of Biological and Environmental Research; U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX The PNNL work was supported by the U.S. Department of Energy, Office of Science, Division of Materials Sciences and Engineering under Award #10122 and was performed in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL. Calculations were performed using PNNL Institutional Computing (PIC) resources. This research also utilized 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 33 TC 1 Z9 1 U1 5 U2 5 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 MAR 3 PY 2017 VL 27 IS 9 AR 1605040 DI 10.1002/adfm.201605040 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 EM6FW UT WOS:000395409200009 ER PT J AU Allmond, JM Stuchbery, AE Baktash, C Gargano, A Galindo-Uribarri, A Radford, DC Bingham, CR Brown, BA Coraggio, L Covello, A Danchev, M Gross, CJ Hausladen, PA Itaco, N Lagergren, K Padilla-Rodal, E Pavan, J Riley, MA Stone, NJ Stracener, DW Varner, RL Yu, CH AF Allmond, J. M. Stuchbery, A. E. Baktash, C. Gargano, A. Galindo-Uribarri, A. Radford, D. C. Bingham, C. R. Brown, B. A. Coraggio, L. Covello, A. Danchev, M. Gross, C. J. Hausladen, P. A. Itaco, N. Lagergren, K. Padilla-Rodal, E. Pavan, J. Riley, M. A. Stone, N. J. Stracener, D. W. Varner, R. L. Yu, C. -H. TI Electromagnetic Moments of Radioactive Te-136 and the Emergence of Collectivity 2p circle plus 2n Outside of Double-Magic Sn-132 SO PHYSICAL REVIEW LETTERS LA English DT Article ID EXOTIC NUCLEI; STATES; FACILITY AB Radioactive Te-136 has two valence protons and two valence neutrons outside of the Sn-132 double shell closure, providing a simple laboratory for exploring the emergence of collectivity and nucleon-nucleon interactions. Coulomb excitation of Te-136 on a titanium target was utilized to determine an extensive set of electromagnetic moments for the three lowest-lying states, including B(E2; 01(+) -> 2(1)(+)), Q(2(1)(+)), and g(2(1)(+)). The results indicate that the first-excited state, 2(1)(+), composed of the simple 2p circle plus 2n system, is prolate deformed, and its wave function is dominated by excited valence neutron configurations, but not to the extent previously suggested. It is demonstrated that extreme sensitivity of g(2(1)(+))to the proton and neutron contributions to the wave function provides unique insight into the nature of emerging collectivity, and g(2(1)(+)) was used to differentiate among several state-of-the-art theoretical calculations. Our results are best described by the most recent shell model calculations. C1 [Allmond, J. M.; Baktash, C.; Galindo-Uribarri, A.; Radford, D. C.; Bingham, C. R.; Gross, C. J.; Stracener, D. W.; Varner, R. L.; Yu, C. -H.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [Stuchbery, A. E.] Australian Natl Univ, Dept Nucl Phys, Canberra, ACT 0200, Australia. [Gargano, A.; Coraggio, L.; Itaco, N.] Ist Nazl Fis Nucl, Complesso Univ Monte S Angelo, I-80126 Naples, Italy. [Galindo-Uribarri, A.; Bingham, C. R.; Danchev, M.; Stone, N. J.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Brown, B. A.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Brown, B. A.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Covello, A.] Univ Napoli Federico II, Dipartimento Fis Ettore Pancini, Complesso Univ Monte S Angelo, I-80126 Naples, Italy. [Danchev, M.] Sofia Univ St Kliment Ohridski, Fac Phys, Sofia 1164, Bulgaria. [Hausladen, P. A.; Lagergren, K.; Pavan, J.] Oak Ridge Natl Lab, Joint Inst Heavy Ion Res, Oak Ridge, TN 37831 USA. [Itaco, N.] Univ Campania Luigi Vanvitelli, Dipartimento Matemat & Fis, Viale Abramo Lincoln 5, I-81100 Caserta, Italy. [Padilla-Rodal, E.] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, AP 70-543, Mexico City 04510, DF, Mexico. [Riley, M. A.] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. [Stone, N. J.] Univ Oxford, Dept Phys, Oxford OX1 3PU, England. RP Allmond, JM (reprint author), Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC0500OR22725]; DOE Office of Science User Facility; Australian Research Council [DP0773273]; U.S. DOE [DE-FG0296ER40963]; National Science Foundation [PHY-1404442] FX The authors gratefully acknowledge the HRIBF operations staff for providing the beams used in this study. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under Contract No. DE-AC0500OR22725, and this research used resources of the Holifield Radioactive Ion Beam Facility of Oak Ridge National Laboratory, which was a DOE Office of Science User Facility. This research was also sponsored by the Australian Research Council under Grant No. DP0773273, by the U.S. DOE under Contract No. DE-FG0296ER40963 (UTK), and by the National Science Foundation, Grant No. PHY-1404442. NR 39 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 3 PY 2017 VL 118 IS 9 AR 092503 DI 10.1103/PhysRevLett.118.092503 PG 6 WC Physics, Multidisciplinary SC Physics GA EN5LC UT WOS:000396045900006 PM 28306272 ER PT J AU Liang, YF Vinson, J Pemmaraju, S Drisdell, WS Shirley, EL Prendergast, D AF Liang, Yufeng Vinson, John Pemmaraju, Sri Drisdell, Walter S. Shirley, Eric L. Prendergast, David TI Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory SO PHYSICAL REVIEW LETTERS LA English DT Article ID NEAR-EDGE STRUCTURE; ABSORPTION FINE-STRUCTURE; AB-INITIO CALCULATION; CORE-HOLE; OXYGEN; WATER; TRANSITION; CATALYSTS; SURFACE; OXIDE AB Constrained-occupancy delta-self-consistent-field (Delta SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The Delta SCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle Delta SCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation. C1 [Liang, Yufeng; Pemmaraju, Sri; Prendergast, David] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Vinson, John; Shirley, Eric L.] NIST, Gaithersburg, MD 20899 USA. [Drisdell, Walter S.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Liang, YF (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. OI Vinson, John/0000-0002-7619-7060 FU Office of Science, Office of Basic Energy Sciences, of the United States Department of Energy [DE-AC02-05CH11231]; Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy [DE-SC0004993] FX Theoretical and computational work was performed by Y. L. and D. P. at The Molecular Foundry, which is supported by the Office of Science, Office of Basic Energy Sciences, of the United States Department of Energy under Contact No. DE-AC02-05CH11231. W. S. D. was supported 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 (Award No. DE-SC0004993). We acknowledge fruitful discussion with Chunjing Jia (Y. L.) and Bill Gadzuk (J. V.). We also would like to acknowledge the referees for giving very patient, professional, and thoughtful comments in the review process. Computations were performed with the computing resources at the National Energy Research Scientific Computing Center (NERSC). NR 57 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 MAR 3 PY 2017 VL 118 IS 9 AR 096402 DI 10.1103/PhysRevLett.118.096402 PG 7 WC Physics, Multidisciplinary SC Physics GA EN5LC UT WOS:000396045900014 PM 28306298 ER PT J AU Palit, S He, LL Hamilton, WA Yethiraj, A Yethiraj, A AF Palit, Swomitra He, Lilin Hamilton, William A. Yethiraj, Arun Yethiraj, Anand TI Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment SO PHYSICAL REVIEW LETTERS LA English DT Article ID PHYSIOLOGICAL CONSEQUENCES; FLEXIBLE POLYMERS; PROTEIN STABILITY; CONFINEMENT; DEPENDENCE; MIXTURES AB The effect of particles on the behavior of polymers in solution is important in a number of important phenomena such as the effect of "crowding" proteins in cells, colloid-polymer mixtures, and nanoparticle "fillers" in polymer solutions and melts. In this Letter, we study the effect of spherical inert nanoparticles (which we refer to as "crowders") on the diffusion coefficient and radius of gyration of polymers in solution using pulsed-field-gradient NMR and small-angle neutron scattering (SANS), respectively. The diffusion coefficients exhibit a plateau below a characteristic polymer concentration, which we identify as the overlap threshold concentration c*. Above c*, in a crossover region between the dilute and semidilute regimes, the (long-time) self-diffusion coefficients are found, universally, to decrease exponentially with polymer concentration at all crowder packing fractions, consistent with a structural basis for the long-time dynamics. The radius of gyration obtained from SANS in the crossover regime changes linearly with an increase in polymer concentration, and must be extrapolated to c* in order to obtain the radius of gyration of an individual polymer chain. When the polymer radius of gyration and crowder size are comparable, the polymer size is very weakly affected by the presence of crowders, consistent with recent computer simulations. There is significant chain compression, however, when the crowder size is much smaller than the polymer radius gyration. C1 [Palit, Swomitra; Yethiraj, Anand] Mem Univ Newfoundland, Dept Phys & Phys Oceanog, St John, NF A1B 3X7, Canada. [He, Lilin] Oak Ridge Natl Lab, Biol & Soft Matter Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [Hamilton, William A.] Oak Ridge Natl Lab, Instrument & Source Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [Yethiraj, Arun] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA. RP Yethiraj, A (reprint author), Mem Univ Newfoundland, Dept Phys & Phys Oceanog, St John, NF A1B 3X7, Canada. EM ayethiraj@mun.ca FU Natural Sciences and Engineering Research Council of Canada FX This work was supported by the Natural Sciences and Engineering Research Council of Canada. A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. We acknowledge Mohana Yethiraj for advice and useful discussions. NR 38 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 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD MAR 3 PY 2017 VL 118 IS 9 AR 097801 DI 10.1103/PhysRevLett.118.097801 PG 6 WC Physics, Multidisciplinary SC Physics GA EN5LC UT WOS:000396045900018 PM 28306301 ER PT J AU Diercks, CS Yaghi, OM AF Diercks, Christian S. Yaghi, Omar M. TI The atom, the molecule, and the covalent organic framework SO SCIENCE LA English DT Review ID RETICULAR CHEMISTRY; DESIGNED SYNTHESIS; CRYSTALLINE; CATENANE; NETS; CONSTRUCTION; FUNCTIONALIZATION; LINKAGES; TAXONOMY; PORES AB Just over a century ago, Lewis published his seminal work on what became known as the covalent bond, which has since occupied a central role in the theory of making organic molecules. With the advent of covalent organic frameworks (COFs), the chemistry of the covalent bond was extended to two-and three-dimensional frameworks. Here, organic molecules are linked by covalent bonds to yield crystalline, porous COFs from light elements (boron, carbon, nitrogen, oxygen, and silicon) that are characterized by high architectural and chemical robustness. This discovery paved the way for carrying out chemistry on frameworks without losing their porosity or crystallinity, and in turn achieving designed properties in materials. The recent union of the covalent and the mechanical bond in the COF provides the opportunity for making woven structures that incorporate flexibility and dynamics into frameworks. C1 [Yaghi, Omar M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. Berkeley Global Sci Inst, Berkeley, CA 94720 USA. King Abdulaziz City Sci & Technol, Riyadh 11442, Saudi Arabia. RP Yaghi, OM (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM yaghi@berkeley.edu FU BASF SE (Ludwigshafen, Germany); Army Research Office for the Multidisciplinary University Research Initiatives [WG11NF-15-1-0047]; King Abdulaziz Center for Science and Technology FX We thank K. E. Cordova, M. J. Kalmutzki, E. A. Kapustin, Z. Ji, and Y. Liu of the Yaghi research group for valuable discussions and helpful comments. Supported by BASF SE (Ludwigshafen, Germany), Army Research Office for the Multidisciplinary University Research Initiatives award WG11NF-15-1-0047, and the King Abdulaziz Center for Science and Technology. NR 74 TC 0 Z9 0 U1 74 U2 74 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 0036-8075 EI 1095-9203 J9 SCIENCE JI Science PD MAR 3 PY 2017 VL 355 IS 6328 BP 923 EP + AR eaal1585 DI 10.1126/science.aal1585 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM2YM UT WOS:000395181700031 ER PT J AU Yang, YC Dorn, C Mancini, T Talken, Z Nagarajaiah, S Kenyon, G Farrar, C Mascarenas, D AF Yang, Yongchao Dorn, Charles Mancini, Tyler Talken, Zachary Nagarajaiah, Satish Kenyon, Garrett Farrar, Charles Mascarenas, David TI Blind identification of full-field vibration modes of output-only structures from uniformly-sampled, possibly temporally-aliased (sub-Nyquist), video measurements SO JOURNAL OF SOUND AND VIBRATION LA English DT Article DE Operational modal analysis; Full field measurement; Video processing; Sub-Nyquist sampling; Signal aliasing; Blind source separation ID DIGITAL IMAGE CORRELATION; MODAL IDENTIFICATION; SOURCE SEPARATION; MOTION MAGNIFICATION; COMPONENT ANALYSIS; PART I; DECOMPOSITION; HOLOGRAPHY; SYSTEMS; STRAIN AB Enhancing the spatial and temporal resolution of vibration measurements and modal analysis could significantly benefit dynamic modelling, analysis, and health monitoring of structures. For example, spatially high-density mode shapes are critical for accurate vibration-based damage localization. In experimental or operational modal analysis, higher (frequency) modes, which may be outside the frequency range of the measurement, contain local structural features that can improve damage localization as well as the construction and updating of the modal-based dynamic model of the structure. In general, the resolution of vibration measurements can be increased by enhanced hardware. Traditional vibration measurement sensors such as accelerometers have high-frequency sampling capacity; however, they are discrete point-wise sensors only providing sparse, low spatial sensing resolution measurements, while dense deployment to achieve high spatial resolution is expensive and results in the mass-loading effect and modification of structure's surface. Non-contact measurement methods such as scanning laser vibrometers provide high spatial and temporal resolution sensing capacity; however, they make measurements sequentially that requires 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 or template matching, optical flow, etc.), video camera based measurements have been successfully used for experimental and operational vibration measurement and subsequent modal analysis. However, the sampling frequency of most affordable digital cameras is limited to 30-60 Hz, while high-speed cameras for higher frequency vibration measurements are extremely costly. This work develops a computational algorithm capable of performing vibration measurement at a uniform sampling frequency lower than what is required by the Shannon-Nyquist sampling theorem for output-only modal analysis. In particular, the spatio-temporal uncoupling property of the modal expansion of structural vibration responses enables a direct modal decoupling of the temporally-aliased vibration measurements by existing output-only modal analysis methods, yielding (full-field) mode shapes estimation directly. Then the signal aliasing properties in modal analysis is exploited to estimate the modal frequencies and damping ratios. The proposed method is validated by laboratory experiments where output-only modal identification is conducted on temporally-aliased acceleration responses and particularly the temporally-aliased video measurements of bench-scale structures, including a three-story building structure and a cantilever beam. 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] CALTECH, Dept Aerosp Engn, Pasadena, CA 91125 USA. [Mancini, Tyler] Univ Texas, Dept Aerosp Engn & Engn Mech, Austin, TX 78712 USA. [Talken, Zachary] Missouri Univ Sci & Tech, Dept Mech & Aerosp Engn, Rolla, MO 65409 USA. [Nagarajaiah, Satish] Rice Univ, Dept Civil & Environm Engn, Houston, TX 77005 USA. [Kenyon, Garrett] Los Alamos Natl Lab Appl Modern Phys, POB 1663,MS D410, 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; cdorn@caltech.edu; tylermancini@gmail.com; zrtalken@gmail.com; Satish.Nagarajaiah@rice.edu; gkenyon@lanl.gov; farrar@lanl.gov; dmascarenas@lanl.gov RI Nagarajaiah, Satish/E-6291-2012 OI Nagarajaiah, Satish/0000-0003-0088-1656 FU Los Alamos National Laboratory Lab Directed Research and Development (LDRD) program; Early Career Award; [20150708PRD2] FX We would like to acknowledge the support of the Los Alamos National Laboratory Lab Directed Research and Development (LDRD) program. This program has supported this work in the form of a Director's Funded Postdoctoral Fellowship (20150708PRD2) for Yongchao Yang and an Early Career Award for David Mascarenas. Yongchao Yang would like to acknowledge the discussions with Eric Flynn of Los Alamos National Laboratory in September 2016. NR 55 TC 0 Z9 0 U1 21 U2 21 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0022-460X EI 1095-8568 J9 J SOUND VIB JI J. Sound Vibr. PD MAR 3 PY 2017 VL 390 BP 232 EP 256 DI 10.1016/j.jsv.2016.11.034 PG 25 WC Acoustics; Engineering, Mechanical; Mechanics SC Acoustics; Engineering; Mechanics GA EI0KE UT WOS:000392162600013 ER PT J AU Berry, DW Childs, AM Cleve, R Kothari, R Somma, RD AF Berry, Dominic W. Childs, Andrew M. Cleve, Richard Kothari, Robin Somma, Rolando D. TI EXPONENTIAL IMPROVEMENT IN PRECISION FOR SIMULATING SPARSE HAMILTONIANS SO FORUM OF MATHEMATICS SIGMA LA English DT Article ID QUANTUM QUERY ALGORITHMS; COMPUTATION; FORMULA; PHYSICS; WALK AB We provide a quantum algorithm for simulating the dynamics of sparse Hamiltonians with complexity sublogarithmic in the inverse error, an exponential improvement over previous methods. Specifically, we show that a d- sparse Hamiltonian H acting on n qubits can be simulated for time t with precision epsilon using O (tau(log(tau/epsilon)/log log(tau/epsilon))) queries and O(tau(log(2)(tau/epsilon)log log(tau/epsilon))n) additional 2- qubit gates, where tau = d(2) \\H\\(max)t. Unlike previous approaches based on product formulas, the query complexity is independent of the number of qubits acted on, and for timevarying Hamiltonians, the gate complexity is logarithmic in the norm of the derivative of the Hamiltonian. Our algorithm is based on a significantly improved simulation of the continuous-and fractional-query models using discrete quantum queries, showing that the former models are not much more powerful than the discrete model even for very small error. We also simplify the analysis of this conversion, avoiding the need for a complex fault-correction procedure. Our simplification relies on a new form of 'oblivious amplitude amplification' that can be applied even though the reflection about the input state is unavailable. Finally, we prove new lower bounds showing that our algorithms are optimal as a function of the error. C1 [Berry, Dominic W.] Macquarie Univ, Dept Phys & Astron, Sydney, NSW 2109, Australia. [Childs, Andrew M.] Univ Waterloo, Dept Combinator & Optimizat, Waterloo, ON N2L 3G1, Canada. [Childs, Andrew M.; Cleve, Richard; Kothari, Robin] Univ Waterloo, Inst Quantum Comp, Waterloo, ON N2L 3G1, Canada. [Childs, Andrew M.] Univ Maryland, Dept Comp Sci, Inst Adv Comp Studies, College Pk, MD 20742 USA. [Childs, Andrew M.] Univ Maryland, Joint Ctr Quantum Informat & Comp Sci, College Pk, MD 20742 USA. [Cleve, Richard; Kothari, Robin] Univ Waterloo, David R Cheriton Sch Comp Sci, Waterloo, ON N2L 3G1, Canada. [Cleve, Richard] Canadian Inst Adv Res, Toronto, ON M5G 1Z8, Canada. [Kothari, Robin] MIT, Ctr Theoret Phys, Cambridge, MA 02139 USA. [Somma, Rolando D.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Berry, DW (reprint author), Macquarie Univ, Dept Phys & Astron, Sydney, NSW 2109, Australia. EM dominic.berry@mq.edu.au; amchilds@umd.edu; cleve@uwaterloo.ca; rkothari@mit.edu; somma@lanl.gov FU ARC [FT100100761, DP160102426]; Canada NSERC; Ontario Ministry of Research and Innovation; US ARO; Laboratory Directed Research and Development Program at Los Alamos National Laboratory; AFOSR [FA9550-12-1-0057]; Canada, CIFAR FX We thank Sevag Gharibian and Nathan Wiebe for valuable discussions. This work was supported in part by ARC grants FT100100761 and DP160102426, Canada's NSERC, CIFAR, the Ontario Ministry of Research and Innovation, and the US ARO. RDS acknowledges support from the Laboratory Directed Research and Development Program at Los Alamos National Laboratory and from the AFOSR through Grant No. FA9550-12-1-0057. NR 44 TC 0 Z9 0 U1 1 U2 1 PU CAMBRIDGE UNIV PRESS PI CAMBRIDGE PA EDINBURGH BLDG, SHAFTESBURY RD, CB2 8RU CAMBRIDGE, ENGLAND SN 2050-5094 J9 FORUM MATH SIGMA JI Forum Math. Sigma PD MAR 2 PY 2017 VL 5 AR e8 PG 40 WC Mathematics SC Mathematics GA EN3KP UT WOS:000395907700002 ER PT J AU Benabderrahmane, C Valleau, M Ghaith, A Berteaud, P Chapuis, L Marteau, F Briquez, F Marcouille, O Marlats, JL Tavakoli, K Mary, A Zerbib, D Lestrade, A Louvet, M Brunelle, P Medjoubi, K Herbeaux, C Bechu, N Rommeluere, P Somogyi, A Chubar, O Kitegi, C Couprie, ME AF Benabderrahmane, C. Valleau, M. Ghaith, A. Berteaud, P. Chapuis, L. Marteau, F. Briquez, F. Marcouille, O. Marlats, J. -L. Tavakoli, K. Mary, A. Zerbib, D. Lestrade, A. Louvet, M. Brunelle, P. Medjoubi, K. Herbeaux, C. Bechu, N. Rommeluere, P. Somogyi, A. Chubar, O. Kitegi, C. Couprie, M. -E. TI Development and operation of a Pr2Fe14B based cryogenic permanent magnet undulator for a high spatial resolution x-ray beam line SO PHYSICAL REVIEW ACCELERATORS AND BEAMS LA English DT Article ID RADIATION SOURCES; SINGLE-CRYSTALS; WIGGLER; SOLEIL; NSLS AB Short period, high field undulators are used to produce hard x-rays on synchrotron radiation based storage ring facilities of intermediate energy and enable short wavelength free electron laser. Cryogenic permanent magnet undulators take benefit from improved magnetic properties of RE2Fe14 B (Rare Earth based magnets) at low temperatures for achieving short period, high magnetic field and high coercivity. Using Pr2Fe14B instead of Nd2F14B which is generally employed for undulators, avoids the limitation caused by the spin reorientation transition phenomenon, and simplifies the cooling system by allowing the working temperature of the undulator to be directly at the liquid nitrogen one (77 K). We describe here the development of a full scale (2 m), 18 mm period Pr2Fe14B cryogenic permanent magnet undulator (U18). The design, construction and optimization, as well as magnetic measurements and shimming at low temperature are presented. The commissioning and operation of the undulator with the electron beam and spectrum measurement using the Nanoscopmium beamline at SOLEIL are also reported. C1 [Benabderrahmane, C.; Valleau, M.; Ghaith, A.; Berteaud, P.; Chapuis, L.; Marteau, F.; Briquez, F.; Marcouille, O.; Marlats, J. -L.; Tavakoli, K.; Mary, A.; Zerbib, D.; Lestrade, A.; Louvet, M.; Brunelle, P.; Medjoubi, K.; Herbeaux, C.; Bechu, N.; Rommeluere, P.; Somogyi, A.; Couprie, M. -E.] LOrme Merisiers, Synchrotron SOLEIL, Bat A, F-91192 Gif Sur Yvette, France. [Chubar, O.; Kitegi, C.] Brookhaven Natl Lab, POB 5000, Upton, NY 11973 USA. [Benabderrahmane, C.] ESRF, 71 Ave Martyrs, F-38000 Grenoble, France. RP Ghaith, A (reprint author), LOrme Merisiers, Synchrotron SOLEIL, Bat A, F-91192 Gif Sur Yvette, France. EM amin.ghaith@synchrotron-soleil.fr FU European Research Council [340015] FX We would like to thank Joel Chavanne from ESRF for his kind support, and members of the Accelerator and Engineering Division of SOLEIL led by A. Nadji. The authors are also very grateful for the support of J. M. Filhol, the former head of the Accelerator Division of SOLEIL and the European Research Council for the advance Grant No. COXINEL (340015). NR 46 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 2469-9888 J9 PHYS REV ACCEL BEAMS JI Phys. Rev. Accel. Beams PD MAR 2 PY 2017 VL 20 IS 3 AR 033201 DI 10.1103/PhysRevAccelBeams.20.033201 PG 14 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EN5PL UT WOS:000396057900002 ER PT J AU Chim, MM Chow, CY Davies, JF Chan, MN AF Chim, Man Mei Chow, Chun Yin Davies, James F. Chan, Man Nin TI Effects of Relative Humidity and Particle Phase Water on the Heterogeneous OH Oxidation of 2-Methylglutaric Acid Aqueous Droplets SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID SITU CHEMICAL-CHARACTERIZATION; CONDENSATION NUCLEUS ACTIVITY; TIME-MASS-SPECTROMETRY; ORGANIC AEROSOL; ATMOSPHERIC AEROSOLS; DICARBOXYLIC-ACIDS; AMBIENT AEROSOLS; REACTIVE UPTAKE; GAS UPTAKE; ION-SOURCE AB Organic aerosols can exist as aqueous droplets, with variable water content depending on their composition and environmental conditions (e.g., relative humidity (RH)). Recent laboratory studies have revealed that oxidation kinetics in highly concentrated droplets can be much slower than those in dilute solutions. However, it remains unclear whether aerosol phase water affects the formation of reaction products physically and/or chemically. In this work, we investigate the role of aerosol phase water on the heterogeneous chemistry of aqueous organic droplets consisting of 2-methylglutaric acid (2-MGA), measuring the reaction kinetics and the reaction products upon heterogeneous OH oxidation over a range of RH. An atmospheric pressure soft ionization source (direct analysis in real time, DART) coupled with a high-resolution mass spectrometer is used to obtain real-time molecular information on the reaction products. Aerosol mass spectra show that the same reaction products are formed at all measured RH. At a given reaction extent of the parent 2-MGA, the aerosol composition is independent of RH. These results suggest the aerosol phase water does not alter reaction mechanisms significantly. Kinetic measurements find that the effective OH uptake coefficient, gamma(eff), decreases with decreasing RH below 72%. Isotopic exchange measurements performed using aerosol optical tweezers reveal water diffusion coefficients in the 2-MGA droplets to be 3.0 X 10(-13) to 8.0 X 10(-13) m(2) over the RH range of 47-58%. These values are comparable to those of other viscous organic aerosols (e.g., citric acid), indicating that 2-MGA droplets are likely to be viscous at low humidity. Smaller gamma(eff) at low RH is likely attributed to the slower diffusion of reactants within the droplets. Taken together, the observed relationship between the gamma(eff) and RH is likely attributed to changes in aerosol viscosity rather than changes in reaction mechanisms. C1 [Chim, Man Mei; Chow, Chun Yin; Chan, Man Nin] Chinese Univ Hong Kong, Earth Syst Sci Programme, Fac Sci, Hong Kong, Peoples R China. [Davies, James F.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Chan, Man Nin] Chinese Univ Hong Kong, Inst Environm Energy & Sustainabil, Hong Kong, Hong Kong, Peoples R China. RP Chan, MN (reprint author), Chinese Univ Hong Kong, Earth Syst Sci Programme, Fac Sci, Hong Kong, Peoples R China.; Chan, MN (reprint author), Chinese Univ Hong Kong, Inst Environm Energy & Sustainabil, Hong Kong, Hong Kong, Peoples R China. EM mnchan@cuhk.edu.hk FU Chinese University of Hong Kong [4053089, 3132765]; Department of Energy, Office of Science Early Career Award; Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division of the U.S. Department of Energy [DE-AC02-05CH11231] FX M.M.C., C.Y.C., and M.N.C. are supported by the Direct Grant for Research (4053089) and One-Time Funding Allocation of Direct Grant (3132765), The Chinese University of Hong Kong. J.F.D. is supported by the Department of Energy, Office of Science Early Career Award and the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division of the U.S. Department of Energy under Contract DE-AC02-05CH11231. We acknowledge Kevin R. Wilson for his technical support when we carried out the experiments at Lawrence Berkeley National Laboratory. NR 48 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 MAR 2 PY 2017 VL 121 IS 8 BP 1667 EP 1675 DI 10.1021/acs.jpca.6b11606 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM9EZ UT WOS:000395615600016 ER PT J AU Rizzuto, AM Cheng, ES Lam, RK Saykally, RJ AF Rizzuto, Anthony M. Cheng, Erik S. Lam, Royce K. Saykally, Richard J. TI Surprising Effects of Hydrochloric Acid on the Water Evaporation Coefficient Observed by Raman Thermometry SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; MASS ACCOMMODATION COEFFICIENT; LIQUID WATER; AQUEOUS-SOLUTIONS; SURFACE; CONDENSATION; INTERFACE; AEROSOL; MECHANISM; DROPLETS AB The kinetics and energetics of cloud droplet and aerosol formation in the atmosphere are strongly influenced by the evaporation and condensation rates of water, yet the magnitude and mechanism of evaporation remains incompletely characterized. Of particular import (and controversy) is the nature of interfacial water pH and its potential effects on evaporation rate and environmental reactivity. We have used Raman thermometry measurements of freely evaporating microdroplets to determine evaporation coefficients (gamma) for two different hydrochloric acid solutions, both of which result in a significant deviation from gamma(water). At 95% confidence, we find the evaporation coefficient for 1.0 M HCl to be 0.24 +/- 0.04, a, similar to 60% decrease relative to pure water, and for 0.1 M HCl to be 0.91 +/- 0.08, a, similar to 45% increase relative to pure water. These results p suggest a large perturbation in the surface structure induced by either hydronium ions adsorbing to the water surface or by the presence of a Cl-center dot center dot center dot H3O+ ion-pair moiety in the interfacial region. C1 [Rizzuto, Anthony M.; Cheng, Erik S.; Lam, Royce K.; Saykally, Richard J.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Rizzuto, Anthony M.; Lam, Royce K.; Saykally, Richard J.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Saykally, RJ (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Saykally, RJ (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM saykally@berkeley.edu OI Lam, Royce/0000-0003-2878-038X FU Office of Basic Energy Sciences, Offices of Science, U.S. Department of Energy (DOE) through the LBNL Chemical Sciences Division [DE-AC02-05CH11231] FX This work was supported by the Director, Office of Basic Energy Sciences, Offices of Science, U.S. Department of Energy (DOE) under Contract No. DE-AC02-05CH11231 through the LBNL Chemical Sciences Division. We thank David Chandler and Patrick Varilly for help in generating the TOC graphic. The data presented are available upon request from saykally@berkeley.edu. 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 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD MAR 2 PY 2017 VL 121 IS 8 BP 4420 EP 4425 DI 10.1021/acs.jpcc.6b12851 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EM9FF UT WOS:000395616200035 ER PT J AU Zarick, HF Boulesbaa, A Talbert, EM Puretzky, A Geohegan, D Bardhan, R AF Zarick, Holly F. Boulesbaa, Abdelaziz Talbert, Eric M. Puretzky, Alexander Geohegan, David Bardhan, Rizia TI Ultrafast Excited-State Dynamics in Shape- and Composition-Controlled Gold-Silver Bimetallic Nanostructures SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID ENHANCED RAMAN-SCATTERING; TRANSIENT ABSORPTION-SPECTROSCOPY; ELECTRON-PHONON RELAXATION; CORE-SHELL NANOPARTICLES; SENSITIZED SOLAR-CELLS; AQUEOUS-SOLUTION; PHOTOTHERMAL THERAPY; METAL NANOPARTICLES; OPTICAL-PROPERTIES; AU-AG AB In this work, we have examined the ultrafast dynamics of shape- and composition-controlled bimetallic Au/Ag core/shell nanostructures with transient absorption spectroscopy (TAS) as a function of Ag layer thickness (015 nm) and pump excitation fluence (50500 nJ/pulse). Our synthesis approach generated both bimetallic nanocubes and nanopyramids with distinct dipolar plasmon resonances and plasmon dephasing behavior at the resonance. Lifetimes obtained from TAS at low powers (50 nJ/pulse) demonstrated minimal dependence on the Ag layer thickness, whereas at high power (500 nJ/pulse) a rise in electronphonon coupling lifetime (tau(1)) was observed with increasing Ag shell thickness for both nanocubes and nanopyramids. This is attributable to the stronger absorption of the 400 nm pump pulse with higher Ag content, which induced higher electron temperatures. The phononphonon scattering lifetime (tau(2)) also rises with increasing Ag layer, contributed both by the increasing size of the Au/Ag nanostructures as well as by surface chemistry effects. Further, we observed that even the thinnest, 2 nm, Ag shell strongly impacts both tau(1) and tau(2) at high power despite minimal change in overall size, indicating that the nanostructure composition also strongly impacts the thermalization temperature following absorption of 400 nm light. We also observed a shape-dependent trend at high power, where tau(2) increased for the nanopyramids with increasing Ag shell thickness and nanostructure size, but bimetallic nanocubes demonstrated an unexpected decrease in tau(2) for the thickest, 15 nm, Ag shell. This was attributed to the larger number of corners and edges in the nanocubes relative to the nanopyramids. C1 [Zarick, Holly F.; Talbert, Eric M.; Bardhan, Rizia] Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37235 USA. [Boulesbaa, Abdelaziz; Puretzky, Alexander; Geohegan, David] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Bardhan, R (reprint author), Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37235 USA. EM rizia.bardhan@vanderbilt.edu FU Vanderbilt University Discovery Grant; NSF EPSCOR [NSF EPS1004083]; NSF BRIGE [EEC 1342185]; Department of Education for Graduate Assistance in Areas of National Need (GAANN) [P0200A090323]; NSF EPS [1004083] FX H.F.Z. acknowledges support from Vanderbilt University Discovery Grant, NSF EPSCOR (NSF EPS1004083), NSF BRIGE (EEC 1342185), and the Department of Education for Graduate Assistance in Areas of National Need (GAANN) Fellowship under Grant No. P0200A090323. TEM images were obtained with an instrument supported by NSF EPS 1004083. Ultrafast measurements were conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. We acknowledge William Erwin for help with TEM images. NR 59 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 MAR 2 PY 2017 VL 121 IS 8 BP 4540 EP 4547 DI 10.1021/acs.jpcc.6b12669 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EM9FF UT WOS:000395616200048 ER PT J AU Pollock, KL Doan, HQ Rustagi, A Stanton, CJ Cuk, T AF Pollock, Kevin L. Doan, Hoang Q. Rustagi, Avinash Stanton, Christopher J. Cuk, Tanja TI Detecting the Photoexcited Carrier Distribution Across GaAs/Transition Metal Oxide Interfaces by Coherent Longitudinal Acoustic Phonons SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID OPTICAL-PROPERTIES; WATER OXIDATION; THIN-FILMS; PHOTOANODES; EFFICIENT; COBALT; GAAS; IRO2; GENERATION; DYNAMICS AB A prominent architecture for solar energy conversion layers diverse materials, such as traditional semiconductors (Si, III-V) and transition metal oxides (TMOs), into a monolithic device. The efficiency with which photoexcited carriers cross each layer is critical to device performance and dependent on the electronic properties of a heterojunction. Here, by time-resolved changes in the reflectivity after excitation of an n-GaAs/p-GaAs/TMO (Co3O4, IrO2) device, we detect a photoexcited carrier distribution specific to the p-GaAs/TMO interface through its coupling to phonons in both materials. The photoexcited carriers generate two coherent longitudinal acoustic phonons (CLAPs) traveling in opposite directions, one into the TMO and the other into the p-GaAs. This is the first time a CLAP is reported to originate at a semiconductor/TMO heterojunction. Therefore, these experiments seed future modeling of the built-in electric fields, the internal Fermi level, and the photoexcited carrier density of semiconductor/TMO interfaces within multilayered heterostructures. C1 [Pollock, Kevin L.; Doan, Hoang Q.; Cuk, Tanja] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Rustagi, Avinash; Stanton, Christopher J.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA. [Cuk, Tanja] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Cuk, T (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Cuk, T (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM tanjacuk@berkeley.edu FU Air Force Office of Scientific Research under AFOSR through AFOSR [FA9550-12-10337, FA9550-14-1-0376] FX Thanks to Dr. Jinhui Yang for help with ALD deposition. This material is based upon work supported by the Air Force Office of Scientific Research under AFOSR Award No. FA9550-12-10337 (K.L.P., H.QD.) and through AFOSR Award No. FA9550-14-1-0376 (CJ.S., A.R.). NR 40 TC 0 Z9 0 U1 3 U2 3 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 MAR 2 PY 2017 VL 8 IS 5 BP 922 EP 928 DI 10.1021/acs.jpclett.6b02835 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM9GF UT WOS:000395619100006 PM 28151672 ER PT J AU Stoerzinger, KA Comes, R Spurgeon, SR Thevuthasan, S Ihm, K Crumlin, EJ Chambers, SA AF Stoerzinger, Kelsey A. Comes, Ryan Spurgeon, Steven R. Thevuthasan, Suntharampillai Ihm, Kyuwook Crumlin, Ethan J. Chambers, Scott A. TI Influence of LaFeO3 Surface Termination on Water Reactivity SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID PRESSURE PHOTOELECTRON-SPECTROSCOPY; NEAR-AMBIENT CONDITIONS; PEROVSKITE-TYPE OXIDES; FUEL-CELLS; OXYGEN; XPS; ELECTROCATALYSIS; HYDROXYLATION; PRINCIPLES; ELECTRODES AB The polarity of oxide surfaces can dramatically impact their surface reactivity, in particular, with polar molecules such as water. The surface species that result from this interaction change the oxide electronic structure and chemical reactivity in applications such as photoelectrochemistry but are challenging to probe experimentally. Here, we report a detailed study of the surface chemistry and electronic structure of the perovskite LaFeO3 in humid conditions using ambient-pressure X-ray photoelectron spectroscopy. Comparing the two possible terminations of the polar (001)-oriented surface, we find that the LaO-terminated surface is more reactive toward water, forming hydroxyl species and adsorbing molecular water at lower relative humidity than its FeO2-terminated counterpart. However, the FeO2-terminated surface forms more hydroxyl species during water adsorption at higher humidity, suggesting that adsorbate-adsorbate interactions may impact reactivity. Our results demonstrate how the termination of a complex oxide can dramatically impact its reactivity, providing insight that can aid in the design of catalyst materials. C1 [Stoerzinger, Kelsey A.; Comes, Ryan; Spurgeon, Steven R.; Thevuthasan, Suntharampillai; Chambers, Scott A.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. [Comes, Ryan] Auburn Univ, Dept Phys, Auburn, AL 36849 USA. [Ihm, Kyuwook] Pohang Accelerator Lab, Pohang 37673, Kyungbuk, South Korea. [Crumlin, Ethan J.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Stoerzinger, KA; Chambers, SA (reprint author), Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. EM kelsey.stoerzinger@pnnl.gov; sa.chambers@pnnl.gov OI Spurgeon, Steven/0000-0003-1218-839X; Stoerzinger, Kelsey/0000-0002-3431-8290 FU Linus Pauling Distinguished Postdoctoral Fellowship at Pacific Northwest National Laboratory [PNNL LDRD 69319]; chemical imaging initiative, an LDRD program at PNNL; U.S. Department of Energy, Office of Science, Division of Materials Sciences and Engineering [10122]; Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory; Office of Basic Energy Sciences, of the US DOE at the Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX Ambient-pressure X-ray photoelectron spectroscopy measurements and analysis were supported for K.A.S. by the Linus Pauling Distinguished Postdoctoral Fellowship at Pacific Northwest National Laboratory (PNNL LDRD 69319) and for S.T. by the chemical imaging initiative, an LDRD program at PNNL. Film growth and characterization was supported at PNNL by the U.S. Department of Energy, Office of Science, Division of Materials Sciences and Engineering under Award No. 10122. The PNNL work was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national science user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences of the US DOE at the Lawrence Berkeley National Laboratory under Contract DE-AC02-05CH11231. NR 45 TC 0 Z9 0 U1 2 U2 2 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 MAR 2 PY 2017 VL 8 IS 5 BP 1038 EP 1043 DI 10.1021/acs.jpclett.7b00195 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM9GF UT WOS:000395619100024 PM 28206762 ER PT J AU Ma, TY Xu, GL Li, Y Wang, L He, XM Zheng, JM Liu, J Engelhard, MH Zapol, P Curtiss, LA Jorne, J Arnine, K Chen, ZH AF Ma, Tianyuan Xu, Gui-Liang Li, Yan Wang, Li He, Xiangming Zheng, Jianming Liu, Jun Engelhard, Mark H. Zapol, Peter Curtiss, Larry A. Jorne, Jacob Arnine, Khalil Chen, Zonghai TI Revisiting the Corrosion of the Aluminum Current Collector in Lithium-Ion Batteries SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID CATHODE CURRENT COLLECTOR; PASSIVE FILM; ELECTROLYTES; LIPF6; DECOMPOSITION; METAL AB The corrosion of aluminum current collectors and the oxidation of solvents at a relatively high potential have been widely investigated with an aim to stabilize the electrochemical performance of lithium-ion batteries using such components. The corrosion behavior of aluminum current collectors was revisited using a home-build high-precision electrochemical measurement system, and the impact of electrolyte components and the surface protection layer on aluminum foil was systematically studied. The electrochemical results showed that the corrosion of aluminum foil was triggered by the electrochem ical oxidation of solvent molecules, like ethylene carbonate, at a relative high potential. The organic radical cations generated from the electrochemical oxidation are energetically unstable and readily undergo a deprotonation reaction that generates protons and promotes the dissolution of AP(3+) from the aluminum foil. This new reaction mechanism can also shed light on the dissolution of transitional metal at high potentials. C1 [Ma, Tianyuan; Xu, Gui-Liang; Li, Yan; Arnine, Khalil; Chen, Zonghai] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Lemont, IL 60439 USA. [Ma, Tianyuan; Jorne, Jacob] Univ Rochester, Mat Sci Program, Rochester, NY 14627 USA. [Wang, Li; He, Xiangming] Tsinghua Univ, Inst Nucl & New Energy Technol, Beijing 100084, Peoples R China. [Zheng, Jianming; Liu, Jun] Pacific Northwest Natl Lab, Energy & Environm Directorate, 902 Battelle Blvd, Richland, WA 99354 USA. [Engelhard, Mark H.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd, Richland, WA 99354 USA. [Zapol, Peter; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Lemont, 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, Lemont, IL 60439 USA.; Jorne, J (reprint author), Univ Rochester, Mat Sci Program, Rochester, NY 14627 USA.; Jorne, J (reprint author), Univ Rochester, Dept Chem Engn, 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; U.S. DOE's Office of Vehicle Technologies Program; U.S. Department of Energy by UChicago Argonne, LLC [DEAC02-06CH11357]; Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory FX Research at the Argonne National Laboratory was funded by the U.S. Department of Energy, Vehicle Technologies Office. Support from Tien Duong of the U.S. DOE's Office of Vehicle Technologies Program is gratefully acknowledged. Argonne National Laboratory is operated for the U.S. Department of Energy by UChicago Argonne, LLC, under Contract DEAC02-06CH11357. Part of the 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. The authors also thank Dr. Sanja Tepavcevic and Dr. Nenad M. Markovic of Argonne National Laboratory for valuable discussion on XPS experiments. NR 18 TC 0 Z9 0 U1 3 U2 3 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 MAR 2 PY 2017 VL 8 IS 5 BP 1072 EP 1077 DI 10.1021/acs.jpclett.6b02933 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM9GF UT WOS:000395619100029 PM 28205444 ER PT J AU O'Neil, GC Miaja-Avila, L Il Joe, Y Alpert, BK Balasubramanian, M Sagar, DM Doriese, W Fowler, JW Fullagar, WK Chen, N Hilton, GC Jimenez, R Ravel, B Reintsema, CD Schmidt, DR Silverman, KL Swetz, DS Uhlig, J Ullom, JN AF O'Neil, Galen C. Miaja-Avila, Luis Il Joe, Young Alpert, Bradley K. Balasubramanian, Mahalingam Sagar, D. M. Doriese, William Fowler, Joseph W. Fullagar, Wilfred K. Chen, Ning Hilton, Gene C. Jimenez, Ralph Ravel, Bruce Reintsema, Carl D. Schmidt, Dan R. Silverman, Kevin L. Swetz, Daniel S. Uhlig, Jens Ullom, Joel N. TI Ultrafast Time-Resolved X-ray Absorption Spectroscopy of Ferrioxalate Photolysis with a Laser Plasma X-ray Source and Microcalorimeter Array SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID ELECTRON-TRANSFER; FINE-STRUCTURE; PHOTOCHEMISTRY; INSIGHT; COMPLEXES; MECHANISM; DYNAMICS; CHARGE; EXAFS AB The detailed pathways of photoactivity on ultrafast time scales are a topic of contemporary interest. Using a 'tabletop apparatus based on a laser plasma X-ray source and an array of cryogenic microcalorimeter X-ray detectors, we measured a transient X-ray absorption spectrum during the ferrioxalate photoreduction reaction. With these high-efficiency detectors, we observe the Fe K edge move to lower energies and the amplitude of the extended X-ray absorption fine structure reduce, consistent with a photoreduction mechanism in which electron transfer precedes disassociation. These results are compared to previously published transient X-ray absorption measurements on the same reaction and found to be consistent with the results from Ogi et al. and inconsistent with the results of Chen et al. (Ogi, Y.; et al. Struct. Dyn. 2015, 2, 034901; Chen, J.; Zhang, H.; Tomov, I. V.; Ding, X.; Rentzepis, P. M. Chem. Phys. Lett. 2007, 437, 50-55). We provide quantitative limits on the Fe-O bond length change. Finally, we review potential improvements to our measurement technique, highlighting the future potential of tabletop X-ray science using microcalorimeter sensors. C1 [O'Neil, Galen C.; Miaja-Avila, Luis; Il Joe, Young; Alpert, Bradley K.; Doriese, William; Fowler, Joseph W.; Hilton, Gene C.; Reintsema, Carl D.; Schmidt, Dan R.; Silverman, Kevin L.; Swetz, Daniel S.; Ullom, Joel N.] NIST, Boulder, CO 80305 USA. [Balasubramanian, Mahalingam] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. [Sagar, D. M.; Jimenez, Ralph] NIST, JILA, Boulder, CO 80309 USA. [Sagar, D. M.; Jimenez, Ralph] Univ Colorado Boulder, Boulder, CO 80309 USA. [Fullagar, Wilfred K.; Uhlig, Jens] Lund Univ, Dept Chem Phys, S-22362 Lund, Sweden. [Chen, Ning] Canadian Light Source, Saskatoon, SK S7N 2V3, Canada. [Jimenez, Ralph] Univ Colorado Boulder, Dept Chem & Biochem, Boulder, CO 80309 USA. [Ravel, Bruce] NIST, Gaithersburg, MD 20899 USA. [Ullom, Joel N.] Univ Colorado Boulder, Dept Phys, Boulder, CO 80309 USA. RP O'Neil, GC; Ullom, JN (reprint author), NIST, Boulder, CO 80305 USA.; Ullom, JN (reprint author), Univ Colorado Boulder, Dept Phys, Boulder, CO 80309 USA. EM galen.oneil@nist.gov; ullom@nist.gov FU U.S. Department of Energy; Basic Energy Sciences and the Canadian Light Source FX The authors thank Eleanor Waxman for useful discussions and Ilari Maasilta and his group at Jyvaskyla University (Finland) for their international participation in the connection of micro calorimeter sensors to tabletop time-resolved X-ray science. The authors gratefully acknowledge financial support from the NIST Innovations in Measurement Science program and U.S. Department of Energy, Basic Energy Sciences. Sector 20 facilities at the Advanced Photon Source are supported by the U.S. Department of Energy, Basic Energy Sciences and the Canadian Light Source. 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 1948-7185 J9 J PHYS CHEM LETT JI J. Phys. Chem. Lett. PD MAR 2 PY 2017 VL 8 IS 5 BP 1099 EP 1104 DI 10.1021/acs.jpclett.7b00078 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM9GF UT WOS:000395619100033 PM 28212035 ER PT J AU Liu, YS Vjunov, A Shi, H Eckstein, S Camaioni, DM Mei, DH Barath, E Lercher, JA AF Liu, Yuanshuai Vjunov, Aleksei Shi, Hui Eckstein, Sebastian Camaioni, Donald M. Mei, Donghai Barath, Eszter Lercher, Johannes A. TI Enhancing the catalytic activity of hydronium ions through constrained environments SO NATURE COMMUNICATIONS LA English DT Article ID SPACE GAUSSIAN PSEUDOPOTENTIALS; SEC-BUTYL ALCOHOL; OXYGEN-EXCHANGE; ZEOLITE-BETA; ACID; WATER; ADSORPTION; IMPACT AB The dehydration of alcohols is involved in many organic conversions but has to overcome high free-energy barriers in water. Here we demonstrate that hydronium ions confined in the nanopores of zeolite HBEA catalyse aqueous phase dehydration of cyclohexanol at a rate significantly higher than hydronium ions in water. This rate enhancement is not related to a shift in mechanism; for both cases, the dehydration of cyclohexanol occurs via an E1 mechanism with the cleavage of C-beta-H bond being rate determining. The higher activity of hydronium ions in zeolites is caused by the enhanced association between the hydronium ion and the alcohol, as well as a higher intrinsic rate constant in the constrained environments compared with water. The higher rate constant is caused by a greater entropy of activation rather than a lower enthalpy of activation. These insights should allow us to understand and predict similar processes in confined spaces. C1 [Liu, Yuanshuai; Eckstein, Sebastian; Barath, Eszter; Lercher, Johannes A.] Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85748 Garching, Germany. [Liu, Yuanshuai; Eckstein, Sebastian; Barath, Eszter; Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Ctr, Lichtenbergstr 4, D-85748 Garching, Germany. [Vjunov, Aleksei; Shi, Hui; Camaioni, Donald M.; Mei, Donghai; Lercher, Johannes A.] Pacific Northwest Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. RP Lercher, JA (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85748 Garching, Germany.; Lercher, JA (reprint author), Tech Univ Munich, Catalysis Res Ctr, Lichtenbergstr 4, D-85748 Garching, Germany.; Lercher, JA (reprint author), Pacific Northwest Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. EM johannes.lercher@pnnl.gov FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences; DOE's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory (PNNL) FX We thank Dr Jianzhi Hu for assistance with the 27Al MAS NMR measurements and Mr Sebastian Prodinger for independent checks on the aqueous-phase adsorption isotherms. This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Portions of the NMR experiments were performed at the William R. Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory (PNNL). Portions of the computational work were performed using resources provided by EMSL and by the National Energy Research Scientific Computing Center (NERSC). PNNL is a multi-programme national laboratory operated for DOE by Battelle Memorial Institute. NR 36 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 MAR 2 PY 2017 VL 8 AR 14113 DI 10.1038/ncomms14113 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EM1UQ UT WOS:000395103000001 PM 28252021 ER PT J AU Liberton, M Chrisler, WB Nicora, CD Moore, RJ Smith, RD Koppenaal, DW Pakrasi, HB Jacobs, JM AF Liberton, Michelle Chrisler, William B. Nicora, Carrie D. Moore, Ronald J. Smith, Richard D. Koppenaal, David W. Pakrasi, Himadri B. Jacobs, Jon M. TI Phycobilisome truncation causes widespread proteome changes in Synechocystis sp PCC 6803 SO PLOS ONE LA English DT Article ID MASS-SPECTROMETRY; PHOTOSYSTEM-I; ENERGY-DISSIPATION; NEUTRON-SCATTERING; ANTENNA SIZE; CYANOBACTERIA; MUTANTS; PRODUCTIVITY; CONSEQUENCES; PCC-6803 AB In cyanobacteria such as Synechocystis sp. PCC 6803, large antenna complexes called phycobilisomes (PBS) harvest light and transfer the energy to the photosynthetic reaction centers. Modification of the light harvesting machinery in cyanobacteria has widespread consequences, causing changes in cell morphology and physiology. In the current study, we investigated the effects of PBS truncation on the proteomes of three Synechocystis 6803 PBS antenna mutants. These range from the progressive truncation of phycocyanin rods in the CB and CK strains, to full removal of PBS in the PAL mutant. Comparative quantitative protein results revealed surprising changes in protein abundances in the mutant strains. Our results showed that PBS truncation in Synechocystis 6803 broadly impacted core cellular mechanisms beyond light harvesting and photosynthesis. Specifically, we observed dramatic alterations in membrane transport mechanisms, where the most severe PBS truncation in the PAL strain appeared to suppress the cellular utilization and regulation of bicarbonate and iron. These changes point to the role of PBS as a component critical to cell function, and demonstrate the continuing need to assess systems-wide protein based abundances to understand potential indirect phenotypic effects. C1 [Liberton, Michelle; Pakrasi, Himadri B.] Washington Univ, Dept Biol, Campus Box 1137, St Louis, MO 63130 USA. [Chrisler, William B.; Koppenaal, David W.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA USA. [Nicora, Carrie D.; Moore, Ronald J.; Smith, Richard D.; Jacobs, Jon M.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99354 USA. RP Jacobs, JM (reprint author), Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99354 USA. EM Jon.Jacobs@pnnl.gov RI Smith, Richard/J-3664-2012 OI Smith, Richard/0000-0002-2381-2349 FU Photosynthetic Antenna Research Center (PARC), an Energy Frontier Research Center - the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC 0001035]; U.S. Department of Energy [DE-AC05-76RLO 1830]; National Science Foundation [DGE-1143954] FX This work was supported as part of the Photosynthetic Antenna Research Center (PARC), 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-SC 0001035. Work was performed in the Environmental Molecular Sciences Laboratory, a U. S. Department of Energy Office of Biological and Environmental Research national scientific user facility located at Pacific Northwest National Laboratory in Richland, Washington. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy under Contract No. DE-AC05-76RLO 1830. AYN has been partially supported by the National Science Foundation Graduate Research Fellowship Program (DGE-1143954). NR 48 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 MAR 2 PY 2017 VL 12 IS 3 AR e0173251 DI 10.1371/journal.pone.0173251 PG 18 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN4XX UT WOS:000396011300095 PM 28253354 ER PT J AU Tsai, AYL Chan, K Ho, CY Canam, T Capron, R Master, ER Brautigam, K AF Tsai, Alex Yi-Lin Chan, Kin Ho, Chi-Yip Canam, Thomas Capron, Resmi Master, Emma R. Brautigam, Katharina TI Transgenic expression of fungal accessory hemicellulases in Arabidopsis thaliana triggers transcriptional patterns related to biotic stress and defense response SO PLOS ONE LA English DT Article ID PLANT-CELL WALL; RECEPTOR-LIKE KINASE; ETHYLENE BIOSYNTHESIS; BOTRYTIS-CINEREA; BINDING-PROTEINS; INCREASED RESISTANCE; NICOTIANA-TABACUM; SALICYLIC-ACID; POWDERY MILDEW; GENES AB The plant cell wall is an abundant and renewable resource for lignocellulosic applications such as the production of biofuel. Due to structural and compositional complexities, the plant cell wall is, however, recalcitrant to hydrolysis and extraction of platform sugars. A cell wall engineering strategy to reduce this recalcitrance makes use of microbial cell wall modifying enzymes that are expressed directly in plants themselves. Previously, we constructed transgenic Arabidopsis thaliana constitutively expressing the fungal hemicellulases: Phanerochaete carnosa glucurnoyl esterase (PcGCE) and Aspergillus nidulans alpha-arabinofuranosidase (AnAF54). While the PcGCE lines demonstrated improved xylan extractability, they also displayed chlorotic leaves leading to the hypothesis that expression of such enzymes in planta resulted in plant stress. The objective of this study is to investigate the impact of transgenic expression of the aforementioned microbial hemicellulases in planta on the host arabidopsis. More specifically, we investigated transcriptome profiles by short read high throughput sequencing (RNAseq) from developmentally distinct parts of the plant stem. When compared to non-transformed wild-type plants, a subset of genes was identified that showed differential transcript abundance in all transgenic lines and tissues investigated. Intriguingly, this core set of genes was significantly enriched for those involved in plant defense and biotic stress responses. While stress and defense-related genes showed increased transcript abundance in the transgenic plants regardless of tissue or genotype, genes involved in photosynthesis ( light harvesting) were decreased in their transcript abundance potentially reflecting wide-spread effects of heterologous microbial transgene expression and the maintenance of plant homeostasis. Additionally, an increase in transcript abundance for genes involved in salicylic acid signaling further substantiates our finding that transgenic expression of microbial cell wall modifying enzymes induces transcriptome responses similar to those observed in defense responses. C1 [Tsai, Alex Yi-Lin; Brautigam, Katharina] Univ Toronto, Dept Cell & Syst Biol, Toronto, ON, Canada. [Tsai, Alex Yi-Lin] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA USA. [Chan, Kin; Ho, Chi-Yip] Mt Sinai Hosp, Lunenfeld Tanenbaum Res Inst, Toronto, ON, Canada. [Canam, Thomas] Eastern Illinois Univ, Dept Biol Sci, Charleston, IL 61920 USA. [Capron, Resmi; Master, Emma R.] Univ Toronto, Dept Chem Engn Appl Chem, Toronto, ON, Canada. [Brautigam, Katharina] Univ Toronto, Dept Biol, Mississauga, ON, Canada. RP Brautigam, K (reprint author), Univ Toronto, Dept Cell & Syst Biol, Toronto, ON, Canada.; Brautigam, K (reprint author), Univ Toronto, Dept Biol, Mississauga, ON, Canada. EM katharina.braeutigam@utoronto.ca FU Government of Ontario [ORF-RE-05-005]; Natural Sciences and Engineering Research Council of Canada; University of Toronto; DOE Joint BioEnergy Institute by U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory; U. S. Department of Energy FX Funding for this research was provided by the Government of Ontario for the project Forest FAB: Applied Genomics for Functionalized Fiber and Biochemicals (ORF-RE-05-005), the Natural Sciences and Engineering Research Council of Canada. This work was also partly funded through the University of Toronto and the DOE Joint BioEnergy Institute (http://www.jbei.org) supported by the U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U. S. Department of Energy. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 64 TC 0 Z9 0 U1 8 U2 8 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 2 PY 2017 VL 12 IS 3 AR e0173094 DI 10.1371/journal.pone.0173094 PG 22 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EN4XX UT WOS:000396011300072 PM 28253318 ER PT J AU Baran, R Lau, R Bowen, BP Diamond, S Jose, N Garcia-Pichel, F Northen, TR AF Baran, Richard Lau, Rebecca Bowen, Benjamin P. Diamond, Spencer Jose, Nick Garcia-Pichel, Ferran Northen, Trent R. TI Extensive Turnover of Compatible Solutes in Cyanobacteria Revealed by Deuterium Oxide (D2O) Stable Isotope Probing SO ACS CHEMICAL BIOLOGY LA English DT Article ID STRAIN PCC 7002; SYNECHOCOCCUS-SP. PCC-7002; UNTARGETED METABOLOMICS; ACCLIMATION; GLYCOGEN; GROWTH; GLUCOSYLGLYCEROL; TRANSCRIPTOME; BIOSYNTHESIS; AMYLOSUCRASE AB Cyanobacteria are important primary producers of organic matter in diverse environments on a global scale. While mechanisms of CO2 fixation are well understood, the distribution of the flow of fixed organic carbon within individual cells and complex microbial communities is less well characterized. To obtain a general overview of metabolism, we describe the use of deuterium oxide (D2O) to measure deuterium incorporation into the intracellular metabolites of two physiologically diverse cyanobacteria: a terrestrial filamentous strain (Microcoleus vaginatus PCC 9802) and a euryhaline unicellular strain (Synechococcus sp. PCC 7002). D2O was added to the growth medium during different phases of the diel cycle. Incorporation of deuterium into metabolites at nonlabile positions, an indicator of metabolite turnover, was assessed using liquid chromatography mass spectrometry. Expectedly, large differences in turnover among metabolites were observed. Some metabolites, such as fatty acids, did not show significant turnover over 12-24 h time periods but did turn over during longer time periods. Unexpectedly, metabolites commonly regarded to act as compatible solutes, including glutamate, glucosylglycerol, and a dihexose, showed extensive turnover compared to most other metabolites already after 12 h, but only during the light phase in the cycle. The observed extensive turnover is surprising considering the conventional view on compatible solutes as biosynthetic end points given the relatively slow growth and constant osmotic conditions. This suggests the possibility of a metabolic sink for some compatible solutes (e.g., into glycogen) that allows for rapid modulation of intracellular osmolarity. To investigate this, uniformly C-13-labeled Synechococcus sp. PCC 7002 were exposed to C-12 glucosylglycerol. Following metabolite extraction, amylase treatment of methanol-insoluble polymers revealed C-12 labeling of glycogen. Overall, our work shows that D2O probing is a powerful method for analysis of cyanobacterial metabolism including discovery of novel metabolic processes. C1 [Baran, Richard; Lau, Rebecca; Bowen, Benjamin P.; Jose, Nick; Garcia-Pichel, Ferran; Northen, Trent R.] Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, Berkeley, CA 94720 USA. [Diamond, Spencer] Univ Calif San Diego, Ctr Circadian Biol, La Jolla, CA 92093 USA. [Diamond, Spencer] Univ Calif San Diego, Div Biol Sci, La Jolla, CA 92093 USA. [Garcia-Pichel, Ferran; Northen, Trent R.] Arizona State Univ, Sch Life Sci, Tempe, AZ 85287 USA. [Northen, Trent R.] Joint Genome Inst, Walnut Creek, CA 94598 USA. RP Northen, TR (reprint author), Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, Berkeley, CA 94720 USA.; Northen, TR (reprint author), Arizona State Univ, Sch Life Sci, Tempe, AZ 85287 USA.; Northen, TR (reprint author), Joint Genome Inst, Walnut Creek, CA 94598 USA. EM TRNorthen@lbl.gov FU U.S. Department of Energy Office of Science [DE-AC02-05CH11231]; U.S. Department of Energy Office of Science, Office of Biological and Environmental Research Early Career Program [DE-AC02-05CH11231] FX This work was supported in part by previous breakthroughs obtained through the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory supported by the U.S. Department of Energy Office of Science and through the U.S. Department of Energy Office of Science, Office of Biological and Environmental Research Early Career Program (award to T.R.N.), both under contract number DE-AC02-05CH11231. 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 1554-8929 EI 1554-8937 J9 ACS CHEM BIOL JI ACS Chem. Biol. PD MAR PY 2017 VL 12 IS 3 BP 674 EP 681 DI 10.1021/acschembio.6b00890 PG 8 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EP0LB UT WOS:000397077700012 PM 28068058 ER PT J AU Xu, GL Liu, JZ Arnine, R Chen, ZH Arnine, K AF Xu, Gui-Liang Liu, Jianzhao Amine, Rachid Chen, Zonghai Amine, Khalil TI Selenium and Selenium-Sulfur Chemistry for Rechargeable Lithium Batteries: Interplay of Cathode Structures, Electrolytes, and Interfaces SO ACS ENERGY LETTERS LA English DT Article ID LI-SE BATTERIES; DOPED MICROPOROUS CARBON; HIGH-PERFORMANCE; POROUS CARBON; ELECTROCHEMICAL PERFORMANCE; CYCLING STABILITY; STORAGE CAPACITY; ENERGY-STORAGE; COMPOSITES; (DE)LITHIATION AB In the search for a transformative new energy storage system, the rechargeable Li/sulfur battery is considered as one of the promising candidates due to its much higher energy density and lower cost than state-of-the-art lithium-ion batteries. However, the insulating nature of sulfur and the dissolution of intermediary polysulfides into the electrolyte significantly hinder its practical application. Very recently, selenium and selenium sulfur systems have received considerable attention as cathode materials for rechargeable batteries owing to the high electronic conductivity (20 orders of magnitude higher than sulfur) and high volumetric capacity (3254 mAh/cm(3)) of selenium. In this Perspective, we present an overview of the implications of employing selenium and selenium sulfur systems with different structures and compositions as electroactive materials for rechargeable lithium batteries. We also show how the cathode structures, electrolytes, and electrode electrolyte interfaces affect the electrochemistry of Se- and Se-S -based cathodes. Furthermore, suggestions are provided on paths for future development of these cathodes. [GRAPHICS] C1 [Xu, Gui-Liang; Liu, Jianzhao; Chen, Zonghai; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Lemont, IL 60439 USA. [Liu, Jianzhao] Virginia Tech, Dept Chem, 900 West Campus Dr, Blacksburg, VA 24061 USA. [Amine, Rachid] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA. [Amine, Rachid] Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Lemont, IL 60439 USA. RP Arnine, K (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Lemont, IL 60439 USA. EM amine@anl.gov FU U.S. Department of Energy, Vehicle Technologies Office; Tien Duong of the U.S. DOE's Office of Vehicle Technologies Program; U.S. DOE [DE-ACO2-06CH11357] FX Research at the Argonne National Laboratory was funded by the U.S. Department of Energy, Vehicle Technologies Office. Support from Tien Duong of the U.S. DOE's Office of Vehicle Technologies Program is gratefully acknowledged. 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-ACO2-06CH11357. NR 58 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD MAR PY 2017 VL 2 IS 3 BP 605 EP 614 DI 10.1021/acsenergylett.6b00642 PG 10 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EO0JV UT WOS:000396385000012 ER PT J AU Sutter-Fella, CM Miller, DW Ngo, QP Roe, ET Toma, FM Sharp, ID Lonergan, MC Javey, A AF Sutter-Fella, Carolin M. Miller, D. Westley Ngo, Quynh P. Roe, Ellis T. Toma, Francesca M. Sharp, Ian D. Lonergan, Mark C. Javey, Ali TI Band Tailing and Deep Defect States in CH3NH3Pb(I1-xBrx)(3) Perovskites As Revealed by Sub-Bandgap Photocurrent SO ACS ENERGY LETTERS LA English DT Article ID MIXED HALIDE PEROVSKITES; SOLAR-CELLS; PHOTOVOLTAIC CELLS; AMORPHOUS-SILICON; PERFORMANCE; PASSIVATION; TEMPERATURE; DEPOSITION; GERMANIUM; EFFICIENT AB Organometal halide perovskite semiconductors have emerged as promising candidates for optoelectronic applications because of the outstanding charge carrier transport properties, achieved with low-temperature synthesis. Here, we present highly sensitive sub-bandgap external quantum efficiency (EQE) measurements of Au/spiro-OMeTAD/CH3NH3Pb(I1-xBrx)(3)/TiO2/FTO/glass photovoltaic devices. The room-temperature spectra show exponential band tails with a sharp onset characterized by low Urbach energies (E-u) over the full halide composition space. The Urbach energies are 15-23 meV, lower than those for most semiconductors with similar bandgaps (especially with E-g > 1.9 eV). Intentional aging of CH3NH3Pb(I1-xBrx)(3) for up to 2300 h, reveals no change in E-w despite the appearance of the PbI2 phase due to decomposition, and confirms a high degree of crystal ordering. Moreover, sub-bandgap EQE measurements reveal an extended band of sub-bandgap electronic states that can be fit with one or two point defects for pure CH3NH3PbI3 or mixed CH3NH3Pb(I1-xBrx)(3) compositions, respectively. The study provides experimental evidence of defect states close to the midgap that could impact photocarrier recombination and energy conversion efficiency in higher bandgap CH3NH3Pb(I1-xBrx)(3) alloys. [GRAPHICS] C1 [Sutter-Fella, Carolin M.; Ngo, Quynh P.; Javey, Ali] Univ Calif Berkeley, Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Sutter-Fella, Carolin M.; Ngo, Quynh P.; Javey, Ali] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Sutter-Fella, Carolin M.; Toma, Francesca M.; Sharp, Ian D.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Miller, D. Westley; Roe, Ellis T.] Univ Oregon, Dept Phys, Eugene, OR 97403 USA. [Lonergan, Mark C.] Univ Oregon, Dept Chem & Biochem, Eugene, OR 97403 USA. RP Javey, A (reprint author), Univ Calif Berkeley, Elect Engn & Comp Sci, Berkeley, CA 94720 USA.; Javey, A (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Lonergan, MC (reprint author), Univ Oregon, Dept Chem & Biochem, Eugene, OR 97403 USA. EM lonergan@uoregon.edu; ajavey@berkeley.edu OI Sharp, Ian/0000-0001-5238-7487 FU Solar Photochemistry Program of the U.S. Department of Energy; Office of Science; Office of Basic Energy Sciences; Division of Chemical; Geological and Biosciences [DE-ACO205CH11231]; Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-ACO2-0SCH11231]; Electronic Materials program - Director, Office of Science; Materials Sciences and Engineering Division of the U.S. Department of Energy [DE-ACO2-05CH11231]; Office of Basic Energy Sciences of the U.S. Department of Energy [DESC0012363]; Oregon BEST; Swiss National Science Foundation [P2EZP2_155586] FX Perovskite synthesis, characterization, and device fabrication were performed with support by the Solar Photochemistry Program of the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biosciences under Contract No. DE-ACO205CH11231 (I.D.S.) and by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract Number DE-ACO2-0SCH11231 (F.M.T). The optical characterization and quantum yield measurements were supported by the Electronic Materials program, funded 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-ACO2-05CH11231. Some electrical performance measurements were performed at the Molecular Foundry, which is supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-ACO2-05CH11231. The sub-bandgap EQE measurements and analyses presented were funded by the Office of Basic Energy Sciences of the U.S. Department of Energy through DESC0012363. This work utilized equipment in the SuNRISE Photovoltaic Laboratory supported by Oregon BEST. C.M.S.-F. acknowledges financial support from the Swiss National Science Foundation (P2EZP2_155586). 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 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD MAR PY 2017 VL 2 IS 3 BP 709 EP 715 DI 10.1021/acsenergylett.6b00727 PG 7 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EO0JV UT WOS:000396385000027 ER PT J AU Zhu, YQ Zhou, RP Wang, L Wong, SS Appenzeller, J AF Zhu, Yuqi Zhou, Ruiping Wang, Lei Wong, Stanislaus S. Appenzeller, Joerg TI Utilizing Electrical Characteristics of Individual Nanotube Devices to Study the Charge Transfer between CdSe Quantum Dots and Double-Walled Nanotubes SO ACS ENERGY LETTERS LA English DT Article ID FIELD-EFFECT TRANSISTORS; CARBON; NANOCRYSTALS; CONVERSION; SIZE; HETEROSTRUCTURES AB To study the charge transfer between cadmium selenide (CdSe) quantum dots (QDs) and double-walled nanotubes (DWNTs), various sizes of CdSe ligand DWNT structures are synthesized, and field-effect transistors from individual functionalized DWNTs rather than networks of the same are fabricated. From the electrical measurements, two distinct electron transfer mechanisms from the QD system to the nanotube are identified. By the formation of the CdSe ligand DWNT heterostructure, an effectively n-doped nanotube is created due to the smaller work function of CdSe as compared with that of the nanotube. In addition, once the QD DWNT system is exposed to laser light, further electron transfer from the QD through the ligand, that is, 4-mercaptophenol (MTH), to the nanotube occurs and a clear QD size-dependent tunneling process is observed. The detailed analysis of a large set of devices and the particular methodology employed here for the first time allowed for extracting a wavelength and quantum dot size-dependent charge transfer efficiency a quantity that is evaluated for the first time through electrical measurement. [GRAPHICS] C1 [Zhu, Yuqi; Zhou, Ruiping; Appenzeller, Joerg] Purdue Univ, Dept Elect & Comp Engn, W Lafayette, IN 47907 USA. [Zhu, Yuqi; Zhou, Ruiping; Appenzeller, Joerg] Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA. [Wang, Lei; Wong, Stanislaus S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Wong, Stanislaus S.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Div, Bldg 480, Upton, NY 11973 USA. RP Zhu, YQ (reprint author), Purdue Univ, Dept Elect & Comp Engn, W Lafayette, IN 47907 USA.; Zhu, YQ (reprint author), Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA. EM zhu273@purdue.edu FU U.S. Department of Energy; Basic Energy Sciences; Materials Sciences and Engineering Division located at Brookhaven National Laboratory; U.S. Department of Energy [DE-ACO2-98CH10886] FX This work is sponsored by the U.S. Department of Energy, Basic Energy Sciences, and Materials Sciences and Engineering Division located at Brookhaven National Laboratory, which is supported by the U.S. Department of Energy under Contract No. DE-ACO2-98CH10886. NR 31 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD MAR PY 2017 VL 2 IS 3 BP 717 EP 725 DI 10.1021/acsenergylen.7b00023 PG 9 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EO0JV UT WOS:000396385000029 ER PT J AU Tolbert, AK Young, JM Jung, S Chung, D Passian, A Westpheling, J Ragauskus, AJ AF Tolbert, Allison K. Young, Jenna M. Jung, Seokwon Chung, Daehwan Passian, Ali Westpheling, Janet Ragauskus, Arthur J. TI Surface Characterization of Populus during Caldicellulosiruptor bescii Growth by TOF-SIMS Analysis SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Caldicellulosiruptor bescii; Poplar; ToF-SIMS; SEM; Lignocellulosic biomass ID PLANT BIOMASS; CLOSTRIDIUM-THERMOCELLUM; LIGNOCELLULOSIC BIOMASS; DSM 6725; CONVERSION; CELLULOSE; DECONSTRUCTION; PRETREATMENT; DELETION; REVEALS AB Caldicellulosiruptor bescii is a thermophilic, anaerobic bacterium that is capable of utilizing unpretreated biomass in addition to breaking down cellulose and hemicellulose into simple sugars. Despite the fact that C. bescii must first bind to the surface of the biomass, there has been no analysis of the morphological or chemical changes to the biomass surface as a result of incubation with the microorganism. To understand more about C. bescii growth, juvenile poplar stems were sectioned (80 mu m thick) and incubated with C. bescii beyond the typical 24 h experiment length. Monitoring the cell counts during incubation revealed a biphasic growth pattern. The impact the micro-organism had on the surface was determined by scanning electron microscopy (SEM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS), which showed physical crevices in the cell wall caused by the C. bescii along with a decrease of polysaccharide ions and an increase in lignin ions on the poplar surface. Employing infrared microspectroscopy, the decreasing trend was corroborated. C1 [Tolbert, Allison K.; Jung, Seokwon] Georgia Inst Technol, Sch Chem Biochem & Renewable Bioprod Inst, 500 10th St NW, Atlanta, GA 30332 USA. [Young, Jenna M.; Chung, Daehwan; Westpheling, Janet] Univ Georgia, Dept Genet, 120 Green St, Athens, GA 30602 USA. [Tolbert, Allison K.; Young, Jenna M.; Jung, Seokwon; Chung, Daehwan; Passian, Ali; Westpheling, Janet; Ragauskus, Arthur J.] BioEnergy Sci Ctr, Oak Ridge Natl Lab, Biosci Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Passian, Ali] Oak Ridge Natl Lab, Computat Sci & Engn Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Ragauskus, Arthur J.] Joint Inst Biol Sci, Oak Ridge Natl Lab, Biosci Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Ragauskus, Arthur J.] Univ Tennessee, Ctr Renewable Carbon, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Ragauskus, Arthur J.] Univ Tennessee, Ctr Renewable Carbon, Dept Forestry & Fisheries, Dept Wildlife & Fisheries, Knoxville, TN 37996 USA. RP Ragauskus, AJ (reprint author), BioEnergy Sci Ctr, Oak Ridge Natl Lab, Biosci Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.; Ragauskus, AJ (reprint author), Joint Inst Biol Sci, Oak Ridge Natl Lab, Biosci Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.; Ragauskus, AJ (reprint author), Univ Tennessee, Ctr Renewable Carbon, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.; Ragauskus, AJ (reprint author), Univ Tennessee, Ctr Renewable Carbon, Dept Forestry & Fisheries, Dept Wildlife & Fisheries, Knoxville, TN 37996 USA. EM aragausk@utk.edu FU UT - Battelle, LLC [DE-AC05-000R22725]; U.S. Department of Energy FX This manuscript has been authored by UT - Battelle, LLC, under Contract No. DE-AC05-000R22725 with the U.S. Department of Energy. NR 23 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD MAR PY 2017 VL 5 IS 3 BP 2084 EP 2089 DI 10.1021/acssuschemeng.6b0877 PG 6 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EN2NJ UT WOS:000395846900010 ER PT J AU Maddi, B Panisko, E Wietsma, T Lemmon, T Swita, M Albrecht, K Howe, D AF Maddi, Balakrishna Panisko, Ellen Wietsma, Thomas Lemmon, Teresa Swita, Marie Albrecht, Karl Howe, Daniel TI Quantitative Characterization of Aqueous Byproducts from Hydrothermal Liquefaction of Municipal Wastes, Food Industry Wastes, and Biomass Grown on Waste SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Municipal waste; Hydrothermal liquefaction; Food industry waste; Aqueous byproduct; Biorefinery; Biofuels; Biocrude ID GLOBAL PHOSPHORUS SCARCITY; ANAEROBIC CO-DIGESTION; SEWAGE-SLUDGE; TRANSPORTATION FUELS; HYDROGEN-PRODUCTION; ALGAL BIOFUELS; PIG MANURE; CONVERSION; WATER; CULTIVATION AB Hydrothermal liquefaction (HTL) is a viable thermochemical process for converting wet solid wastes into biocrude that can be hydroprocessed to liquid transportation fuel blendstocks and specialty chemicals. The aqueous byproduct from HTL contains significant amounts (20-50%) of the biogenic feed carbon, which must be valorized to enhance economic sustainability of the process on an industrial scale. In this study, aqueous fractions produced from HTL of food industry wastes, municipal wastes, and biomass cultivated on wastewater were characterized using a wide variety of analytical approaches. Organic species present in these aqueous fractions were identified using two-dimensional gas chromatography equipped with time-of-flight mass spectrometry. Identified compounds include organic acids, nitrogen compounds, alcohols, aldehydes, and ketones. Conventional gas chromatography coupled with flame ionization detection and liquid chromatography utilizing refractive index detection were employed to quantify the identified compounds. Inorganic species in the aqueous streams were also were quantified using ion chromatography and inductively coupled plasma optical emission spectroscopy. The concentrations of organic compounds and inorganic species are reported, and the significance of these results are discussed in detail. C1 [Maddi, Balakrishna; Panisko, Ellen; Wietsma, Thomas; Lemmon, Teresa; Swita, Marie; Albrecht, Karl; Howe, Daniel] Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. RP Maddi, B (reprint author), Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. EM balakrishna.maddi@pnnl.gov FU U.S. Department of Energy [DE-AC05-76RL01830]; U.S. Department of Energy through the Bioenergy Technologies Office; US-DOE [DE-EE0006317] FX This manuscript was written by staff members at Pacific Northwest National Laboratory (PNNL), which is operated by Battelle for the U.S. Department of Energy under Contract No. DE-AC05-76RL01830. This work was supported by funding from the U.S. Department of Energy through the Bioenergy Technologies Office. The authors would like to thank Andrew Schmidt and Justin Billing at PNNL for supplying the aqueous byproducts generated from HTL of municipal waste, food industry waste, and biomass grown on food/municipal waste. The authors would also like to thank all industrial partners for supplying the feedstocks. These companies neither support nor endorse any specific process or technology. The full-scale algae raceway wastewater treatment facility in Delhi, CA, was supported by US-DOE contract DE-EE0006317. NR 63 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD MAR PY 2017 VL 5 IS 3 BP 2205 EP 2214 DI 10.1021/acssuschemeng.6b02367 PG 10 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EN2NJ UT WOS:000395846900022 ER PT J AU Xie, SX Sun, QN Pu, YQ Lin, FR Sun, S Wang, X Ragauskas, AJ Yuan, JS AF Xie, Shangxian Sun, Qining Pu, Yunqiao Lin, Furong Sun, Su Wang, Xin Ragauskas, Arthur J. Yuan, Joshua S. TI Advanced Chemical Design for Efficient Lignin Bioconversion SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Lactase-mediator-microbial; Lignin; Valorization; Bioconversion; Rhodococcus ID NONPHENOLIC LIGNIN; MODEL COMPOUNDS; LACCASE MEDIATORS; PHENOLIC MEDIATOR; KRAFT LIGNIN; DEGRADATION; PULP; PRETREATMENT; CONVERSION; 1-HYDROXYBENZOTRIAZOLE AB Lignin depolymerization mainly involves redox reactions relying on the effective electron transfer. Even though electron mediators were previously used for delignification of paper pulp, no study has established a bioprocess to fragment and solubilize the lignin with an effective laccase-mediator system, in particular, for subsequent microbial bioconversion. Efficient lignin depolymerization was achieved by screening proper electron mediators with laccase to attain a nearly 6-fold increase of kraft lignin solubility compared to the control kraft lignin without laccase treatment. Chemical analysis suggested the release of a low molecular weight fraction of kraft lignin into the solution phase. Moreover, NMR analysis revealed that an efficient enzyme-mediator system can promote the lignin degradation. More importantly, the fundamental mechanisms guided the development of an efficient lignin bioconversion process, where solubilized lignin from laccase-HBT treatment served as a superior substrate for bioconversion by Rhodococcus opacus PD630. The cell growth was increased by 106 fold, and the lipid titer reached 1.02 g/L. Overall, the study has manifested that an efficient enzyme-mediator-microbial system can be exploited to establish a bioprocess to solubilize lignin, cleave lignin linkages, modify the structure, and produce substrates amenable to bioconversion. C1 [Xie, Shangxian; Lin, Furong; Sun, Su; Wang, Xin; Yuan, Joshua S.] Texas A&M Univ, Texas A&M Agrilife Synthet & Syst Biol Innovat Hu, College Stn, TX 77843 USA. [Xie, Shangxian; Lin, Furong; Sun, Su; Wang, Xin; Yuan, Joshua S.] Texas A&M Univ, Dept Plant Pathol & Microbiol, College Stn, TX 77843 USA. [Xie, Shangxian; Lin, Furong; Sun, Su; Wang, Xin; Yuan, Joshua S.] Texas A&M Univ, Inst Plant Genom & Biotechnol, College Stn, TX 77843 USA. [Sun, Qining; Ragauskas, Arthur J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Ragauskas, Arthur J.] Univ Tennessee, Dept Forestry Fisheries & Wildlife, Knoxville, TN 37996 USA. [Pu, Yunqiao; Ragauskas, Arthur J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. RP Yuan, JS (reprint author), Texas A&M Univ, Texas A&M Agrilife Synthet & Syst Biol Innovat Hu, College Stn, TX 77843 USA.; Yuan, JS (reprint author), Texas A&M Univ, Dept Plant Pathol & Microbiol, College Stn, TX 77843 USA.; Yuan, JS (reprint author), Texas A&M Univ, Inst Plant Genom & Biotechnol, College Stn, TX 77843 USA. EM syuan@tamu.edu OI Ragauskas, Arthur/0000-0002-3536-554X; xie, shangxian/0000-0002-3837-4214 FU U.S. Department of Energy, Energy Efficiency and Renewable Energy, Bioenergy Technology Office [DE-EE0006112]; Texas A&M Agrilife Research's biofuel initiative FX The work was supported by the U.S. Department of Energy, Energy Efficiency and Renewable Energy, Bioenergy Technology Office (Grant No. DE-EE0006112) to J.S.Y. and AJ.R. The research was also supported by Texas A&M Agrilife Research's biofuel initiative to J.S.Y. NR 42 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD MAR PY 2017 VL 5 IS 3 BP 2215 EP 2223 DI 10.1021/acssuschemeng.6b02401 PG 9 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EN2NJ UT WOS:000395846900023 ER PT J AU Humbird, D Trendewicz, A Braun, R Dutta, A AF Humbird, David Trendewicz, Anna Braun, Robert Dutta, Abhijit TI One-Dimensional Biomass Fast Pyrolysis Model with Reaction Kinetics Integrated in an Aspen Plus Biorefinery Process Model SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Fast pyrolysis; Reactor model; Entrained flow; Predictive model; Aspen Plus; Aspen Custom Modeler ID CELLULOSE AB A biomass fast pyrolysis reactor model with detailed reaction kinetics and one-dimensional fluid dynamics was implemented in an equation oriented modeling environment (Aspen Custom Modeler). Portions of this work were detailed in previous publications; further modifications have been made here to improve stability and reduce execution time of the model to make it compatible for use in large process flowsheets. The detailed reactor model was integrated into a larger process simulation in Aspen Plus and was stable for different feedstocks over a range of reactor temperatures. Sample results are presented that indicate general agreement with experimental results, but with higher gas losses caused by stripping of the bio-oil by the fluidizing gas in the simulated absorber/condenser. This integrated modeling approach can be extended to other well-defined, predictive reactor models for fast pyrolysis, catalytic fast pyrolysis, catalytic fast pyrolysis, as well as other processes. C1 [Humbird, David] DWH Proc Consulting, 7539 S Xenia Pl, Centennial, CO 80112 USA. [Trendewicz, Anna; Braun, Robert] Colorado Sch Mines, 1500 Illinois St, Golden, CO 80401 USA. [Dutta, Abhijit] Natl Bioenergy Ctr, Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Dutta, A (reprint author), Natl Bioenergy Ctr, Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM abhijit.dutta@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; U.S. DOE Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office (BETO) 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 provided by U.S. DOE Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office (BETO). We thank Jack Ziegler, Sreekanth Pannala, and Peter Ciesielski for valuable inputs from the Computational Pyrolysis Consortium project during prior work cited in this article. 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 U.S. Government purposes. NR 19 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD MAR PY 2017 VL 5 IS 3 BP 2463 EP 2470 DI 10.1021/acssuschemeng.6b02809 PG 8 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EN2NJ UT WOS:000395846900051 ER PT J AU Mittal, A Katahira, R Donohoe, BS Pattathil, S Kandemkavil, S Reed, ML Biddy, MJ Beckham, GT AF Mittal, Ashutosh Katahira, Rui Donohoe, Bryon S. Pattathil, Sivakumar Kandemkavil, Sindhu Reed, Michelle L. Biddy, Mary J. Beckham, Gregg T. TI Ammonia Pretreatment of Corn Stover Enables Facile Lignin Extraction SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Ligninocellulose; Fractionation; Ammonia; Pretreatment; Biofuels ID FIBER EXPANSION AFEX; STATE 2D NMR; LIQUID-AMMONIA; ENZYMATIC-HYDROLYSIS; CRYSTALLINE CELLULOSE; X-RAY; LIGNOCELLULOSIC BIOMASS; ALKALINE PRETREATMENT; NONAQUEOUS SYSTEMS; WOOD AB Thermochemical pretreatment of lignocellulose is often employed to render polysaccharides more digestible by carbohydrate-active enzymes to maximize sugar yields. The fate of lignin during pretreatment, however, is highly dependent on the chemistry employed and must be considered in cases where lignin valorization is targeted alongside sugar conversion an important feature of future biorefinery development. Here, a two-step process is demonstrated in which anhydrous ammonia (AA) pretreatment is followed by mild NaOH extraction on corn stover to solubilize and fractionate lignin. As known, AA pretreatment simultaneously alters the structure of cellulose with enhanced digestibility while redistributing lignin. The AA-pretreated residue is then extracted with dilute NaOH at mild conditions to maximize lignin separation, resulting in a digestible carbohydrate-rich solid fraction and a solubilized lignin stream. Lignin removal of more than 65% with over 84% carbohydrate retention is achieved after mild NaOH extraction of AA-pretreated corn stover with 0.1 M NaOH at 25 degrees C. Two-dimensional nuclear magnetic resonance (2D-NMR) spectroscopy of the AA-pretreated residue shows that ammonolysis of ester bonds occurs to partially liberate hydroxycinnamic acids, and the AA-pretreated/NaOH-extracted residue exhibits a global reduction of all lignin moieties caused by reduced lignin content. A significant reduction (similar to 70%) in the weight-average molecular weight (M-W) of extracted lignin is also achieved. Imaging of AA-pretreated/NaOH extracted residues show extensive delamination and disappearance of coalesced lignin globules from within the secondary cell walls. Glycome profiling analyses demonstrates ultrastructural level cell wall modifications induced by AA pretreatment and NaOH extraction, resulting in enhanced extractability of hemicellulosic glycans, indicating enhanced polysaccharide accessibility. The glucose and xylose yields from enzymatic hydrolysis of AA-pretreated/NaOH-extracted corn stover were higher by,80% and,similar to 60%, respectively, compared to untreated corn stover at 1% solids loadings. For digestions at 20% solids, a benefit of NaOH extraction is realized in achieving,150 g/L of total monomeric sugars (glucose, xylose, and arabinose) in the enzymatic hydrolysates from AA-pretreated/NaOH-extracted corn stover. Overall, this process enables facile lignin extraction in tandem with a leading thermochemical pretreatment approach, demonstrating excellent retention of highly digestible polysaccharides in the solid phase and a highly depolymerized, soluble lignin-rich stream. C1 [Mittal, Ashutosh; Donohoe, Bryon S.] Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Katahira, Rui; Reed, Michelle L.; Biddy, Mary J.; Beckham, Gregg T.] Natl Bioenergy Ctr, Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Pattathil, Sivakumar; Kandemkavil, Sindhu] Univ Georgia, BioEnergy Sci Ctr, 315 Riverbend Rd, Athens, GA 30602 USA. [Pattathil, Sivakumar; Kandemkavil, Sindhu] Univ Georgia, Complex Carbohydrate Res Ctr, 315 Riverbend Rd, Athens, GA 30602 USA. [Pattathil, Sivakumar] Mascoma LLC Lallemand Inc, 67 Etna Rd, Lebanon, NH 03766 USA. RP Mittal, A (reprint author), Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA.; Beckham, GT (reprint author), Natl Bioenergy Ctr, Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Ashutosh.Mittal@nrel.gov; Gregg.Beckham@nrel.gov FU U.S. Department of Energy Bioenergy Technologies Office (DOE-BETO) [DE-AC36-08GO28308]; National Renewable Energy Laboratory; Office of Biological and Environmental Research, Office of Science, United States, Department of Energy [DE-AC05-00OR22725]; NSF Plant Genome Program [DBI-0421683, IOS-0923992] FX We thank Justin Sluiter and Courtney Payne for their assistance in developing the extraction protocol for the compositional analysis of AA-pretreated corn stover. We thank the U.S. Department of Energy Bioenergy Technologies Office (DOE-BETO) for funding this work via Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. For the glycome profiling work, we acknowledge the BioEnergy Science Center (BESC) administered by Oak Ridge National Laboratory and funded by a grant (DE-AC05-00OR22725) from the Office of Biological and Environmental Research, Office of Science, United States, Department of Energy. The generation of the CCRC series of plant cell wall glycan-directed monoclonal antibodies used in this work was supported by the NSF Plant Genome Program (DBI-0421683 and IOS-0923992). 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 U.S. Government purposes. NR 61 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD MAR PY 2017 VL 5 IS 3 BP 2544 EP 2561 DI 10.1021/acssuschemeng.6b02892 PG 18 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EN2NJ UT WOS:000395846900060 ER PT J AU Fancher, CM Brewer, S Chung, CC Rohrig, S Rojac, T Esteves, G Deluca, M Bassiri-Gharb, N Jones, JL AF Fancher, C. M. Brewer, S. Chung, C. C. Roehrig, S. Rojac, T. Esteves, G. Deluca, M. Bassiri-Gharb, N. Jones, J. L. TI The contribution of 180 degrees domain wall motion to dielectric properties quantified from in situ X-ray diffraction SO ACTA MATERIALIA LA English DT Article DE In situ X-ray diffraction; 180 degrees domain reversal; Domain wall motion; Non-linear piezoelectric; Non-linear dielectric ID LEAD-ZIRCONATE-TITANATE; THIN-FILMS; POLYCRYSTALLINE FERROELECTRICS; PERMITTIVITY; CERAMICS; POLARIZATION; PIEZOCERAMICS; DEPENDENCE; BEHAVIOR; STRAIN AB The contribution of 180 domain wall motion to polarization and dielectric properties of ferroelectric materials has yet to be determined experimentally. In this paper, an approach for estimating the extent of (180) domain reversal during application of electric fields is presented. We demonstrate this method by determining the contribution of domain reversal to polarization in soft lead zirconate titanate during application of strong electric fields. At the maximum applied field, domain reversal was determined to account for >80% of the measured macroscopic polarization. We also apply the method to quantify the contribution of domain reversal to the weak-field dielectric permittivity of BaTiO3. The results of this analysis determined that domain reversal accounts for up to similar to 70% of the macroscopic dielectric permittivity in BaTiO3. These results demonstrate the predominance of domain reversal to high and low field dielectric response in ferroelectric polycrystalline materials. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. C1 [Fancher, C. M.; Chung, C. C.; Esteves, G.; Jones, J. L.] North Carolina State Univ, Dept Mat Sci & Engn, Box 7907, Raleigh, NC 27695 USA. [Brewer, S.; Bassiri-Gharb, N.] Georgia Inst Technol, GW Woodruff Sch Mech Engn, Atlanta, GA 30332 USA. [Roehrig, S.; Deluca, M.] Mat Ctr Leoben Forsch GmbH, Leoben, Austria. [Rojac, T.] Jozef Stefan Inst, Ljubljana, Slovenia. [Deluca, M.] Univ Leoben, Inst Struktur & Funkt Keram, Leoben, Austria. [Bassiri-Gharb, N.] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA. [Fancher, C. M.] Oak Ridge Natl Lab, Neutron Scattering Sci Directorate, Oak Ridge, TN 37831 USA. [Roehrig, S.] Voestalpine Schienen GmbH, Leoben, Austria. RP Jones, JL (reprint author), North Carolina State Univ, Dept Mat Sci & Engn, Box 7907, Raleigh, NC 27695 USA. EM jacob_jones@ncsu.edu OI Fancher, Chris/0000-0002-3952-5168 FU National Science Foundation, as part of the Center for Dielectrics and Piezoelectrics [IIP-1361571, IIP-1361503]; National Science Foundation [DMR-1409399, DMR-1255379, CMMI-1537262]; Federal Ministry for Transport, Innovation and Technology (bmvit); Austrian Science Fund (FWF) [TRP 302-N20]; DOE Office of Science [DE-AC02-06CH11357] FX C.M.F. and J.L.J authors acknowledge support for this work from the National Science Foundation, as part of the Center for Dielectrics and Piezoelectrics under Grant Nos. IIP-1361571 and IIP-1361503. G.E. and J.L.J. acknowledge the support from the National Science Foundation under Award No. DMR-1409399. S. R. and M. D. acknowledge support by the Federal Ministry for Transport, Innovation and Technology (bmvit) and Austrian Science Fund (FWF) under Grant TRP 302-N20. S.J.B. and N.B.G. acknowledge support from the National Science Foundation under grant numbers DMR-1255379 and CMMI-1537262. 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. NR 40 TC 1 Z9 1 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 MAR PY 2017 VL 126 BP 36 EP 43 DI 10.1016/j.actamat.2016.12.037 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500004 ER PT J AU Zhang, X Li, MM Park, JS Kenesei, P Almer, J Xu, C Stubbins, JF AF Zhang, Xuan Li, Meimei Park, Jun-Sang Kenesei, Peter Almer, Jonathan Xu, Chi Stubbins, James F. TI In situ high-energy X-ray diffraction study of tensile deformation of neutron-irradiated polycrystalline Fe-9%Cr alloy SO ACTA MATERIALIA LA English DT Article DE Neutron irradiation; Tensile deformation; Work hardening stages; In situ X-ray diffraction ID FE-CR ALLOYS; EDGE DISLOCATION; MECHANICAL-PROPERTIES; MARTENSITIC STEELS; RADIATION; STRAIN; EVOLUTION; MOBILITY; MICROSTRUCTURE; SIMULATION AB The effect of neutron irradiation on tensile deformation of a Fe-9wt%Cr alloy was investigated using in situ high-energy synchrotron X-ray diffraction during room-temperature uniaxial tension tests. New insights into the deformation mechanisms were obtained through the measurements of lattice strain evolution and the analysis of diffraction peak broadening using the modified Williamson-Hall method. Two neutron-irradiated specimens, one irradiated at 300 degrees C to 0.01 dpa and the other at 450 degrees C to 0.01 dpa, were tested along with an unirradiated specimen. The macroscopic stress strain curves of the irradiated specimens showed increased strength, reduced ductility and reduced work-hardening exponent compared to the unirradiated specimen. The evolutions of the lattice strain, the dislocation density and the coherent scattering domain size in the deformation process revealed different roles of the submicroscopic defects in the 300 degrees C/0.01 dpa specimen and the nanometer-sized dislocation loops in the 450 degrees C/0.01 dpa specimen; the dislocation loops were more effective in dislocation pinning. While the work hardening rate of stage II was unaffected by irradiation, significant dynamic recovery in stage III in the irradiated specimens led to the early onset of necking without stage IV as observed in the unirradiated specimen. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Zhang, Xuan; Li, Meimei] Argonne Natl Lab, Nucl Engn Div, Lemont, IL 60439 USA. [Park, Jun-Sang; Kenesei, Peter; Almer, Jonathan] Argonne Natl Lab, Xray Sci Div, Lemont, IL 60439 USA. [Xu, Chi] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Stubbins, James F.] Univ Illinois, Dept Nucl Plasma & Radiol Engn, Urbana, IL 61801 USA. RP Zhang, X (reprint author), Argonne Natl Lab, Nucl Engn Div, Lemont, IL 60439 USA. EM xuanzhang@anl.gov FU U.S. Department of Energy (DOE), Office of Nuclear Energy [DE-AC02-06CH11357]; DOE Office of Science [DE-AC02-06CH11357]; Nuclear Science User Facilities (NSUF) FX This study was supported by the U.S. Department of Energy (DOE), Office of Nuclear Energy, for the Nuclear Energy Enabling Technology (NEET) Program under Contract DE-AC02-06CH11357. This research used resources of the Advanced Photon Source and the Center for Nanoscale Materials, both being DOE Office of Science User Facilities operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Neutron-irradiated specimens were prepared by the University of Illinois at Urbana-Champaign and irradiated at the Advanced Test Reactor (ATR) at the Idaho National Laboratory through the university neutron irradiation program awarded by the Nuclear Science User Facilities (NSUF). The authors would like to thank Erika Benda and Ali Mashayekhi at the Advanced Photon Source, Yiren Chen, Loren A. Knoblich, Jakub P. Dobrzynski, Michael C. Billone at the Irradiated Materials Laboratory, Brent A. Finney at Special Materials, Health Physics, ESQ APS Radioactive Sample Safety Review Committee at ANL, and Collin Knight, Brandon Miller, and James Cole at the NSUF, INL for their assistance with irradiated specimen holder design and review, irradiated specimen shipment, preparation and handling, and X-ray measurements. The authors also thank Dr. Wei-Ying Chen for assistance with the TEM imaging. NR 51 TC 1 Z9 1 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 MAR PY 2017 VL 126 BP 67 EP 76 DI 10.1016/j.actamat.2016.12.038 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500007 ER PT J AU He, MR Wang, S Shi, S Jin, K Bei, HB Yasuda, K Matsumura, S Higashida, K Robertson, IM AF He, Mo-Rigen Wang, Shuai Shi, Shi Jin, Ke Bei, Hongbin Yasuda, Kazuhiro Matsumura, Syo Higashida, Kenji Robertson, Ian M. TI Mechanisms of radiation-induced segregation in CrFeCoNi-based single-phase concentrated solid solution alloys SO ACTA MATERIALIA LA English DT Article DE Electron microscopy; Irradiated metals; Phase transformation; Segregation; Single-phase concentrated solid solution alloys ID HIGH-ENTROPY ALLOY; AUSTENITIC STAINLESS-STEELS; ELECTRON-IRRADIATION; MULTICOMPONENT ALLOYS; INDUCED PRECIPITATION; DEFECT EVOLUTION; DOSE DEPENDENCE; NI; STABILITY; ELEMENTS AB Single-phase concentrated solid solution alloys have attracted wide interest due to their superior mechanical properties and enhanced radiation tolerance, which make them promising candidates for the structural applications in next-generation nuclear reactors. However, little has been understood about the intrinsic stability of their as-synthesized, high-entropy configurations against radiation damage. Here we report the element segregation in CrFeCoNi, CrFeCoNiMn, and CrFeCoNiPd equiatomic alloys when subjected to 1250 kV electron irradiations at 400 degrees C up to a damage level of 1 displacement per atom. Cr/Fe/Mn/Pd can deplete and Co/Ni can accumulate at radiation-induced dislocation loops, while the actively segregating elements are alloy-specific. Moreover, electron-irradiated matrix of CrFeCoNiMn and CrFeCoNiPd shows Ll(0) (NiMn)-type ordering decomposition and < 001 >-oriented spinodal decomposition between Co/Ni and Pd, respectively. These findings are rationalized based on the atomic size difference and enthalpy of mixing between the alloying elements, and identify a new important requirement to the design of radiation-tolerant alloys through modification of the composition. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [He, Mo-Rigen; Wang, Shuai; Shi, Shi; Robertson, Ian M.] Univ Wisconsin, Dept Engn Phys, Madison, WI 53706 USA. [Jin, Ke; Bei, Hongbin] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Yasuda, Kazuhiro; Matsumura, Syo] Kyushu Univ, Dept Appl Quantum Phys & Nucl Engn, Fukuoka 8190395, Japan. [Higashida, Kenji] Kyushu Univ, Dept Mat Sci & Engn, Fukuoka 8190395, Japan. RP He, MR; Robertson, IM (reprint author), Univ Wisconsin, Dept Engn Phys, Madison, WI 53706 USA. EM rmo3@wisc.edu; irobertson@wisc.edu OI Bei, Hongbin/0000-0003-0283-7990 FU Energy Dissipation to Defect Evolution, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science; MEXT of the Government of Japan; Materials Research Science and Engineering Center [DMR-1121288]; Nanoscale Science and Engineering Center at University of Wisconsin-Madison [DMR-0832760] FX The work was supported as part of Energy Dissipation to Defect Evolution, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science. High-voltage electron irradiation was performed at Ultramicroscopy Research Center at Kyushu University, Japan with technical assistance from Dr. Tomokazu Yamamoto, as a project of the HVEM Collaborative Research Program sponsored by MEXT of the Government of Japan. Instrument support was also provided by Materials Research Science and Engineering Center (DMR-1121288) and Nanoscale Science and Engineering Center (DMR-0832760) at University of Wisconsin-Madison. NR 57 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 MAR PY 2017 VL 126 BP 182 EP 193 DI 10.1016/j.actamat.2016.12.046 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500018 ER PT J AU Hahn, EN Germann, TC Ravelo, R Hammerberg, JE Meyers, MA AF Hahn, Eric N. Germann, Timothy C. Ravelo, Ramon Hammerberg, James E. Meyers, Marc A. TI On the ultimate tensile strength of tantalum SO ACTA MATERIALIA LA English DT Article DE Tensile strength; Spall; Non-equilibrium molecular dynamics; Tantalum ID HIGH-STRAIN RATES; MOLECULAR-DYNAMICS SIMULATIONS; DRIVEN SPALLATION PROCESS; VOID GROWTH; PLASTIC-DEFORMATION; INTERFEROMETRY TECHNIQUE; LASER-PULSE; METALS; SHOCK; NANOCRYSTALLINE AB Strain rate, temperature, and microstructure play a significant role in the mechanical response of materials. Using non-equilibrium molecular dynamics simulations, we characterize the ductile tensile failure of a model body-centered cubic metal, tantalum, over six orders of magnitude in strain rate. Molecular dynamics calculations combined with reported experimental measurements show power-law kinetic relationships that vary as a function of dominant defect mechanism and grain size. The maximum sustained tensile stress, or spall strength, increases with increasing strain rate, before ultimately saturating at ultra-high strain rates, i.e. those approaching or exceeding the Debye frequency. The upper limit of tensile strength can be well estimated by the cohesive energy, or the energy required to separate atoms from one another. At strain rates below the Debye frequency, the spall strength of nanocrystalline Ta is less than single crystalline tantalum. This occurs in part due to the decreased flow stress of the grain boundaries; stress concentrations at grain boundaries that arise due to compatibility requirements; and the growing fraction of grain-boundary atoms as grain size is decreased into the nanocrystalline regime. In the present cases, voids nucleate at defect structures present in the microstructure. The exact makeup and distribution of defects is controlled by the initial microstructure and the plastic deformation during both compression and expansion, where grain boundaries and grain orientation play critical roles. (C) 2016 Published by Elsevier Ltd on behalf of Acta Materialia Inc. C1 [Hahn, Eric N.; Meyers, Marc A.] Univ Calif San Diego, Mat Sci & Engn Program, La Jolla, CA 92093 USA. [Hahn, Eric N.; Germann, Timothy C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 94550 USA. [Ravelo, Ramon; Hammerberg, James E.] Los Alamos Natl Lab, X Computat Phys Div, Los Alamos, NM USA. [Ravelo, Ramon] Univ Texas El Paso, Dept Phys, El Paso, TX 79968 USA. [Ravelo, Ramon] Univ Texas El Paso, Mat Res Inst, El Paso, TX 79968 USA. RP Hahn, EN (reprint author), Los Alamos Natl Lab, Mailstop B268, Los Alamos, NM 87545 USA. EM enhahn@ucsd.edu FU UC Research Laboratories Grant [09-LR-06-118456-MEYM]; U.S. Department of Energy (DOE) NNSA/SSAP [DE-NA0002080]; DOE Office of Science, Office of Advanced Scientific Computing Research through the Exascale Co-design Center for Materials in Extreme Environments (ExMatEx); Air Force Office of Scientific Research [FA9550-12-1-0476]; U.S. Department of Energy [DE-AC52-06NA25396] FX ENH and MAM were supported by UC Research Laboratories Grant (09-LR-06-118456-MEYM) and by the U.S. Department of Energy (DOE) NNSA/SSAP (DE-NA0002080). ENH, RR, and TCG received support from the DOE Office of Science, Office of Advanced Scientific Computing Research through the Exascale Co-design Center for Materials in Extreme Environments (ExMatEx). RR acknowledges support from the Air Force Office of Scientific Research under Award FA9550-12-1-0476. 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 DE-AC52-06NA25396. Many useful discussions with Bruce Remington, Chris Wehrenberg, Eduardo Bringa, Diego Tramontina, Tane Remington, and Shiteng Zhao are acknowledged. NR 94 TC 1 Z9 1 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 MAR PY 2017 VL 126 BP 313 EP 328 DI 10.1016/j.actamat.2016.12.033 PG 16 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500030 ER PT J AU Wang, ZW Baker, I Guo, W Poplawsky, JD AF Wang, Zhangwei Baker, Ian Guo, Wei Poplawsky, Jonathan D. TI The effect of carbon on the microstructures, mechanical properties, and deformation mechanisms of thermo-mechanically treated Fe40.4Ni11.3Mn34.8Al17.5Cr6 high entropy alloys SO ACTA MATERIALIA LA English DT Article DE High entropy alloy; Microstructures; Mechanical properties; Dislocation structures; Strain hardening ID MN LIGHTWEIGHT STEEL; AL-C STEEL; INDUCED PLASTICITY; HIGH-STRENGTH; ATOM-PROBE; DISLOCATION SUBSTRUCTURE; HARDENING BEHAVIOR; SINGLE-CRYSTALS; SOLID-SOLUTIONS; EVOLUTION AB The effects of cold rolling followed by annealing on the mechanical properties and dislocation substructure evolution of undoped and 1.1 at. % carbon-doped Fe40.4Ni11.3Mn34.8Al7.5Cr6 high entropy alloys (HEAs) have been investigated. X-ray diffraction, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and atom probe tomography (APT) were employed to characterize the microstructures. The as-cast HEAs were coarse-grained and single phase f.c.c., whereas the thermomechanical treatment caused recrystallization (to fine grain sizes) and precipitation (a B2 phase for the undoped HEA; and a B2 phase, and M23C6 and M7C3 carbides for the C-doped HEA). Carbon, which was found to have segregated to the grain boundaries using APT, retarded recrystallization. The reduction in grain size resulted in a sharp increase in strength, while the precipitation, which produced only a small increase in strength, probably accounted for the small decrease in ductility for both undoped and C doped HEAs. For both undoped and C-doped HEAs, the smaller grain-sized material initially exhibited higher strain hardening than the coarse-grained material but showed a much lower strain hardening at large tensile strains. Wavy slip in the undoped HEAs and planar slip in C-doped HEM were found at the early stages of deformation irrespective of grain size. At higher strains, dislocation cell structures formed in the 19 urn grain-sized undoped HEA, while microbands formed in the 23 mu m grain-sized C-doped HEA. In contrast, localized dislocation clusters were found in both HEM at the finest grain sizes (5 mu m). The inhibition of grain subdivision by the grain boundaries and precipitates lead to the transformation from regular dislocation configurations consisting of dislocation-cells and microbands to irregular dislocation configurations consisting of localized dislocation clusters, which further account for the decrease in ductility. Investigation of the formation mechanism and strain hardening of dislocation cells and microbands could benefit future structural material design. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Wang, Zhangwei; Baker, Ian] Thayer Sch Engn, 14 Engn Dr, Hanover, NH 03755 USA. [Guo, Wei; Poplawsky, Jonathan D.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Baker, I (reprint author), Thayer Sch Engn, 14 Engn Dr, Hanover, NH 03755 USA. EM Ian.Baker@dartmouth.edu FU Dartmouth College by the US Department of Energy (DOE), Office of Basic Energy Sciences [DE-FG02-07ER46392] FX This research was supported at Dartmouth College by the US Department of Energy (DOE), Office of Basic Energy Sciences Grant DE-FG02-07ER46392. Atom probe tomography was conducted at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a U.S. DOE Office of Science User Facility. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing official policies, either expressed or implied of the DOE or the U.S. Government. We would like to thank Dr. Shuang Gao in The Graduate School at Shenzhen, Tsinghua University for helping with indexing diffraction patterns. NR 68 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 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD MAR PY 2017 VL 126 BP 346 EP 360 DI 10.1016/j.actamat.2016.12.074 PG 15 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500033 ER PT J AU Wielewski, E Boyce, DE Park, JS Miller, MP Dawson, PR AF Wielewski, Euan Boyce, Donald E. Park, Jun-Sang Miller, Matthew P. Dawson, Paul R. TI A methodology to determine the elastic moduli of crystals by matching experimental and simulated lattice strain pole figures using discrete harmonics SO ACTA MATERIALIA LA English DT Article ID X-RAY-DIFFRACTION; CONSTANTS; ORIENTATION; DISTRIBUTIONS; POLYCRYSTALS AB Determining reliable single crystal material parameters for complex polycrystalline materials is a significant challenge for the materials community. In this work, a novel methodology for determining those parameters is outlined and successfully applied to the titanium alloy, Ti-6Al-4V. Utilizing the results from a lattice strain pole figure experiment conducted at the Cornell High Energy Synchrotron Source, an iterative approach is used to optimize the single crystal elastic moduli by comparing experimental and simulated lattice strain pole figures at discrete load steps during a uniaxial tensile test. Due to the large number of unique measurements taken during the experiments, comparisons were made by using the discrete spherical harmonic modes of both the experimental and simulated lattice strain pole figures, allowing the complete pole figures to be used to determine the single crystal elastic moduli. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Wielewski, Euan] Univ Glasgow, Sch Engn, Glasgow, Lanark, Scotland. [Boyce, Donald E.; Miller, Matthew P.; Dawson, Paul R.] Cornell Univ, Sibley Sch Mech & Aerosp Engn, Ithaca, NY 14853 USA. [Park, Jun-Sang] Argonne Natl Lab, Adv Photon Source, Argonne, IL USA. RP Wielewski, E (reprint author), Univ Glasgow, Sch Engn, Glasgow, Lanark, Scotland. EM euan.wielewski@glasgow.ac.uk FU US Office of Naval Research [N00014-12-1-0399]; National Science Foundation; National Institutes of Health/National Institute of General Medical Sciences under NSF [DMR-1332208] FX This work was supported by the US Office of Naval Research under award N00014-12-1-0399. This work is based upon research conducted at the Cornell High Energy Synchrotron Source (CHESS) which is supported by the National Science Foundation and the National Institutes of Health/National Institute of General Medical Sciences under NSF award DMR-1332208. NR 36 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 MAR PY 2017 VL 126 BP 469 EP 480 DI 10.1016/j.actamat.2016.12.026 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500043 ER PT J AU Gludovatz, B Granata, D Thurston, KVS Loffler, JF Ritchie, RO AF Gludovatz, Bernd Granata, Davide Thurston, Keli V. S. Loeffler, Joerg F. Ritchie, Robert O. TI On the understanding of the effects of sample size on the variability in fracture toughness of bulk metallic glasses SO ACTA MATERIALIA LA English DT Article DE Bulk metallic glasses; Fracture toughness; Sample size; Strain softening; Bending ductility ID FATIGUE-CRACK PROPAGATION; MELT EXTRACTION METHOD; NI-CU-BE; SUPERCOOLED LIQUID REGION; AMORPHOUS ALLOY WIRES; SHEAR-BAND; MECHANICAL-PROPERTIES; CORROSION-FATIGUE; TRANSITION-TEMPERATURE; STRUCTURAL-MATERIALS AB High strength in combination with improvements in failure characteristics and associated gains in fracture toughness have placed bulk metallic glasses (BMGs) among the most damage-tolerant materials to date. Recent studies show, however, that there can be large variabilities in the mechanical performance of these alloys, particularly in their toughness, which are likely associated with sample-size effects or structural variations from differences in processing. Here, we examine the variation in fracture toughness of the Pd-based metallic glass Pd77.5Cu6Si16.5, using single-edge notched bend specimens but in two different sizes. Although all toughness results on this glass were "valid" in terms of the nonlinear elastic fracture mechanics J-standard, i.e., one would expect a single value of the fracture toughness for this alloy, marked differences were apparent in the toughness values and failure characteristics of the differently-sized samples. Specifically, significantly larger variations in toughness values were measured in larger-sized samples, which all essentially failed catastrophically, whereas none of the smaller-sized samples failed catastrophically yet displayed far less scatter in their measured toughness. Additional in situ tests on the smaller-sized samples in a scanning electron microscope revealed stable crack growth and progressive resistance to crack extension, i.e., rising crack-resistance (R-curve) behavior. Overall, this marked transition from brittle catastrophic failure in large samples, where a size-independent fracture toughness can be measured, to non-catastrophic, more ductile (R-curve), behavior in smaller samples, the latter associated with higher toughness, is related to the distinct size-dependent bending ductility and strain-softening behavior in BMGs. Published by Elsevier Ltd on behalf of Acta Materialia Inc. C1 [Gludovatz, Bernd; Thurston, Keli V. S.; Ritchie, Robert O.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Granata, Davide; Loeffler, Joerg F.] ETH, Dept Mat, Lab Met Phys & Technol, CH-8093 Zurich, Switzerland. [Thurston, Keli V. S.; Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Gludovatz, B (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM bpgludovatz@lbl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-05CH11231]; Swiss National Science Foundation (SNF) [200020-153103] FX This research was primarily supported through the Mechanical Behavior of Materials Program (KC13) at the Lawrence Berkeley National Laboratory by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under contract no. DE-AC02-05CH11231. Work at the ETH Zurich was primarily supported by the Swiss National Science Foundation (SNF Grant No. 200020-153103). The authors would like to thank Dr. Davide Risso for help with the statistical analysis of the results and Erwin Fischer for support during sample preparation. NR 90 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 MAR PY 2017 VL 126 BP 494 EP 506 DI 10.1016/j.actamat.2016.12.054 PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500045 ER PT J AU Plotkowski, A Rios, O Sridharan, N Sims, Z Unocic, K Ott, RT Dehoff, RR Babu, SS AF Plotkowski, A. Rios, O. Sridharan, N. Sims, Z. Unocic, K. Ott, R. T. Dehoff, R. R. Babu, S. S. TI Evaluation of an Al-Ce alloy for laser additive manufacturing SO ACTA MATERIALIA LA English DT Article DE Additive manufacturing; Al alloys; Microstructure control; Microstructure modeling ID RAPID SOLIDIFICATION CONDITIONS; DENDRITIC CRYSTAL-GROWTH; SYMMETRICAL MODEL; EUTECTIC GROWTH; INCONEL 718; SELECTION; STABILITY; MICROSTRUCTURES; ORIENTATION AB This study focuses on the development of a design methodology for alloys in AM, using a newly developed Al-Ce alloy as an initial case study. To evaluate the candidacy of this system for directed energy deposition processes, single-line laser melts were made on cast Al-12Ce plates using three different beam velocities (100, 200, and 300 min/min). The microstructure was evaluated in the as melted and heat treated conditions (24 h at 300 degrees C). An extremely fine microstructure was observed within the melt pools, evolving from eutectic at the outer solid-liquid boundaries to a primary Al FCC dendritic/cellular structure nearer the melt-pool centerline. The observed microstructures were rationalized through the construction of a microstructure selection map for the Al-Ce binary system, which will be used to enable future alloy design. Interestingly, the heat treated samples exhibited no micro structural coarsening. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Plotkowski, A.; Babu, S. S.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. [Rios, O.; Sridharan, N.; Unocic, K.; Dehoff, R. R.; Babu, S. S.] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37932 USA. [Rios, O.; Sridharan, N.; Unocic, K.; Dehoff, R. R.] Oak Ridge Natl Lab, Mat Sci Technol Div, Oak Ridge, TN 37831 USA. [Sims, Z.] Univ Tennessee, Bredesen Ctr Interdisciplinary Res, Knoxville, TN 37996 USA. [Ott, R. T.] Ames Lab, Div Mat Sci Engn, Ames, IA 50011 USA. [Babu, S. S.] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. RP Plotkowski, A (reprint author), 1512 Middle Dr, Knoxville, TN 37996 USA. EM aplotkow@utk.edu FU U.S. Department of Energy [DE-AC05-000R22725]; Critical Materials Institute; Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office FX This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-000R22725 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 >). This research was sponsored by the Critical Materials Institute, and Energy Innovation Hub funded by U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. NR 39 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 MAR PY 2017 VL 126 BP 507 EP 519 DI 10.1016/j.actamat.2016.12.065 PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500046 ER PT J AU Abdeljawad, F Lu, P Argibay, N Clark, BG Boyce, BL Foiles, SM AF Abdeljawad, Fadi Lu, Ping Argibay, Nicolas Clark, Blythe G. Boyce, Brad L. Foiles, Stephen M. TI Grain boundary segregation in immiscible nanocrystalline alloys SO ACTA MATERIALIA LA English DT Article DE Grain boundary segregation; Grain growth; Phase field model; Nanocrystalline materials; Thermodynamic modeling ID PHASE-FIELD MODEL; HIGH-TEMPERATURE STABILITY; SOLUTE DRAG; 2ND-PHASE PARTICLES; SIZE STABILIZATION; GROWTH; SOLIDIFICATION; SIMULATIONS; ENERGY; MOTION AB Grain boundary (GB) solute segregation has been proposed as a route to mitigate grain growth in nanocrystalline (NC) metals and stabilize their grain structures. An interesting effect emerges in immiscible NC alloys due to the intertwined roles of GB segregation and bulk alloy phase separation. Based on a diffuse interface model, we examine grain growth dynamics in immiscible NC alloys, where both GB solute segregation and bulk phase separation act in conjunction. Analytical treatments identify regimes, where the reduction in GB energy due to segregation is significant. Simulation results reveal that microstructural evolution and enhanced stability are a manifestation of the competing effects of GB heat of segregation and that of bulk heat of mixing. More specifically, in systems with low GB segregation precipitation of solute-rich domains and associated GB (Zener) pinning effects lead to sluggish grain growth rates. In contrast, GB solute segregation plays a more dominant role as the heat of segregation increases in comparison with the bulk heat of mixing. On the whole, this modeling framework provides an avenue to explore the role of bulk alloy and interfacial effects on the microstructural evolution of NC metals. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Abdeljawad, Fadi; Lu, Ping; Argibay, Nicolas; Clark, Blythe G.; Boyce, Brad L.; Foiles, Stephen M.] Sandia Natl Labs, Mat Sci & Engn Ctr, Albuquerque, NM 87185 USA. RP Abdeljawad, F (reprint author), Sandia Natl Labs, Mat Sci & Engn Ctr, Albuquerque, NM 87185 USA. EM fabdelj@sandia.gov FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; Laboratory Directed Research and Development program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Development of the theoretical modeling framework and analysis of the results were supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. The experimental work on the Pt-Au alloy was funded by the Laboratory Directed Research and Development program. 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 70 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 MAR PY 2017 VL 126 BP 528 EP 539 DI 10.1016/j.actamat.2016.12.036 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500048 ER PT J AU Kapoor, M Kaub, T Darling, KA Boyce, BL Thompson, GB AF Kapoor, Monica Kaub, Tyler Darling, Kristopher A. Boyce, Brad L. Thompson, Gregory B. TI An atom probe study on Nb solute partitioning and nanocrystalline grain stabilization in mechanically alloyed Cu-Nb SO ACTA MATERIALIA LA English DT Article DE Atom probe tomography; Nanocrystalline grain stabilization; Mechanically alloyed Cu-Nb; Thermodynamic stabilization; Nb-oxide-based clusters ID NI-W ALLOYS; THERMAL-STABILITY; SIZE STABILIZATION; SOLID-SOLUTION; COPPER; SEGREGATION; MICROSTRUCTURE; NANOSTRUCTURES; TANTALUM; DESIGN AB Nb solute behavior and its effect on grain size stabilization in Cu-Nb alloys was studied using a combination of Vickers hardness testing, x-ray diffraction measurements, transmission electron microscopy and atom probe tomography (APT). Cu-Nb alloys with concentrations in the range of 1 to 10 at.% Nb were studied after annealing at 400 degrees C and 800 degrees C. The grain growth resistance at both temperatures increased with an increase in Nb solute content. For instance, after annealing at 800 C (0.74 T-m), Cu-1Nb, Cu-5Nb and Cu-10Nb have a grain size that is similar to 8, similar to 14 and similar to 14 times respectively smaller than that of unalloyed Cu. This resistance is attributed to the formation of Nb-oxide-based clusters, elemental Nb segregation zones and large elemental (Nb)-based precipitates as observed by APT. The Nb-oxide-based clusters are the precursors of phase separation and form due to a reaction with oxygen, which is a contaminant from the milling process. Once the oxygen is consumed, the process continues and the grain boundaries accumulate more solute and begin to thicken into elemental Nb segregation zones. Eventually, Nb solute phase separates and forms Nb-based precipitates. After annealing at 400 degrees C and 800 degrees C, Cu-5Nb has a hardness which is approximately 2.5 times and 3 times respectively that of the hardness of unalloyed Cu after an equivalent anneal. This increase has been attributed to Hall-Petch strengthening and precipitation strengthening. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Kapoor, Monica; Kaub, Tyler; Thompson, Gregory B.] Univ Alabama, Dept Met & Mat Engn, Tuscaloosa, AL 35487 USA. [Darling, Kristopher A.] US Army, Res Lab, Weap & Mat Res Directorate, Aberdeen Proving Ground, MD 21005 USA. [Boyce, Brad L.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Kapoor, M (reprint author), US Dept Energys Natl Energy Technol Lab, 1450 Queen Ave SW, Albany, OR 97321 USA. EM mkapoor@crimson.ua.edu; tmkaub@crimson.ua.edu; kristopher.a.darling.civ@mail.mil; blboyce@sandia.gov; gthompson@eng.ua.edu FU Materials Science and Engineering Division of the US Department of Energy, Office of Basic Energy Sciences; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Army Research Office grant [W911NF1310436] FX MM, BLB and GBT were supported by the Materials Science and Engineering Division of the US Department of Energy, Office of Basic Energy Sciences. 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. MM acknowledges Zach Thompson, Metallurgical and Materials Engineering Department at University of Alabama, for his assistance. KD recognizes the Army Research Laboratory for his support. Finally TIC was supported by Army Research Office, grant W911NF1310436. NR 58 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 MAR PY 2017 VL 126 BP 564 EP 575 DI 10.1016/j.actamat.2016.12.057 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500051 ER PT J AU Tourret, D Song, Y Clarke, AJ Karma, A AF Tourret, D. Song, Y. Clarke, A. J. Karma, A. TI Grain growth competition during thin-sample directional solidification of dendritic microstructures: A phase-field study (vol 122, pg 220, 2017) SO ACTA MATERIALIA LA English DT Correction C1 [Tourret, D.; Clarke, A. J.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Song, Y.; Karma, A.] Northeastern Univ, Dept Phys, Boston, MA 02115 USA. [Song, Y.; Karma, A.] Northeastern Univ, Ctr Interdisciplinary Res Complex Syst, Boston, MA 02115 USA. [Clarke, A. J.] Colorado Sch Mines, George S Ansell Dept Met & Mat Engn, Golden, CO 80401 USA. RP Tourret, D (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. EM dtourret@lanl.gov NR 1 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 MAR PY 2017 VL 126 BP 576 EP 576 DI 10.1016/j.actamat.2016.12.071 PG 1 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EL9DB UT WOS:000394918500052 ER PT J AU Gordon, KD Roman-Duval, J Bot, C Meixner, M Babler, B Bernard, JP Bolatto, A Boyer, ML Clayton, GC Engelbracht, C Fukui, YS Galametz, M Galliano, F Hony, S Hughes, A Indebetouw, R Israel, FP Jameson, K Kawamura, A Lebouteiller, V Li, AG Madden, SC Matsuura, M Misselt, K Montiel, E Okumura, K Onishi, T Panuzzo, P Paradis, D Rubio, M Sandstrom, K Sauvage, M Seale, J Sewilo, M Tchernyshyov, K Skibba, R AF Gordon, Karl D. Roman-Duval, Julia Bot, Caroline Meixner, Margaret Babler, Brian Bernard, Jean-Philippe Bolatto, Alberto Boyer, Martha L. Clayton, Geoffrey C. Engelbracht, Charles Fukui, Yasuo Galametz, Maud Galliano, Frederic Hony, Sacha Hughes, Annie Indebetouw, Remy Israel, Frank P. Jameson, Katie Kawamura, Akiko Lebouteiller, Vianney Li, Aigen Madden, Suzanne C. Matsuura, Mikako Misselt, Karl Montiel, Edward Okumura, K. Onishi, Toshikazu Panuzzo, Pasquale Paradis, Deborah Rubio, Monica Sandstrom, Karin Sauvage, Marc Seale, Jonathan Sewilo, Marta Tchernyshyov, Kirill Skibba, Ramin TI Dust and Gas in the Magellanic Clouds from the HERITAGE Herschel Key Project. I. Dust Properties and Insights into the Origin of the Submm Excess Emission" SO ASTROPHYSICAL JOURNAL LA English DT Correction C1 [Gordon, Karl D.; Roman-Duval, Julia; Meixner, Margaret; Seale, Jonathan] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Gordon, Karl D.] Univ Ghent, Sterrenkundig Observ, Ghent, Belgium. [Bot, Caroline] Univ Strasbourg, CNRS, UMR 7550, Observ Astronom Strasbourg, 11 Rue Univ, F-67000 Strasbourg, France. [Babler, Brian] Univ Wisconsin, Dept Astron, 475 North Charter St, Madison, WI 53706 USA. [Bernard, Jean-Philippe; Paradis, Deborah] Univ Toulouse, UPS, CESR, 9 Ave Colonel Roche, F-31028 Toulouse 4, France. [Bernard, Jean-Philippe; Paradis, Deborah] Univ Toulouse, UPS OMP, IRAP, F-31028 Toulouse 4, France. [Bolatto, Alberto; Jameson, Katie] Univ Maryland, Dept Astron, Lab Millimeter Wave Astron, College Pk, MD 20742 USA. [Boyer, Martha L.] NASA, Goddard Space Flight Ctr, Observat Cosmol Lab, Code 665, Greenbelt, MD 20771 USA. [Boyer, Martha L.] Oak Ridge Associated Univ, Oak Ridge, TN 37831 USA. [Clayton, Geoffrey C.; Montiel, Edward] Louisiana State Univ, Dept Phys & Astron, 233-A Nicholson Hall,Tower Dr, Baton Rouge, LA 70803 USA. [Engelbracht, Charles; Misselt, Karl; Montiel, Edward; Sandstrom, Karin; Skibba, Ramin] Univ Arizona, Steward Observ, 933 North Cherry Ave, Tucson, AZ 85721 USA. [Engelbracht, Charles] Raytheon Co, 1151 East Hermans Rd, Tucson, AZ 85756 USA. [Fukui, Yasuo] Nagoya Univ, Dept Phys, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648602, Japan. [Galametz, Maud] European Soouthern Observ, Karl Schwarzschild Str 2, D-85748 Garching Bei Mnchen, Germany. [Galliano, Frederic; Hony, Sacha; Lebouteiller, Vianney; Madden, Suzanne C.; Panuzzo, Pasquale; Sauvage, Marc] CEA, Lab AIM, Irfu SAp, F-91191 Gif Sur Yvette, France. [Hughes, Annie] Max Planck Inst Astron, Konigstuhl 17, D-69117 Heidelberg, Germany. [Indebetouw, Remy] Univ Virginia, Dept Astron, 520 Edgemont Rd, Charlottesville, VA 22903 USA. [Indebetouw, Remy] Natl Radio Astron Observ, 520 Edgemont Rd, Charlottesville, VA 22903 USA. [Israel, Frank P.] Leiden Univ, Sterrewacht Leiden, POB 9513, NL-2300 RA Leiden, Netherlands. [Kawamura, Akiko] Natl Astron Observ Japan, Mitaka, Tokyo 1818588, Japan. [Li, Aigen] Univ Missouri, Dept Phys & Astron, 314 Phys Bldg, Columbia, MO 65211 USA. [Matsuura, Mikako] Univ London Univ Coll, Dept Phys & Astron, Gower St, London WC1E 6BT, England. [Onishi, Toshikazu] Osaka Prefecture Univ, Grad Sch Sci, Dept Astrophys, Sakai, Osaka 5998531, Japan. [Panuzzo, Pasquale] Observ Paris, CNRS, Lab GEPI, Bat 11,5 Pl Jules Janssen, F-92195 Meudon, France. [Rubio, Monica] Univ Chile, Dept Astron, Casilla 36-D, Santiago, Chile. [Seale, Jonathan; Sewilo, Marta; Tchernyshyov, Kirill] Johns Hopkins Univ, Dept Phys & Astron, 366 Bloomberg Ctr,3400 N Charles St, Baltimore, MD 21218 USA. [Skibba, Ramin] Univ Calif San Diego, Ctr Astrophys & Space Sci, Dept Phys, 9500 Gilman Dr, La Jolla, CA 92093 USA. RP Gordon, KD (reprint author), Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA.; Gordon, KD (reprint author), Univ Ghent, Sterrenkundig Observ, Ghent, Belgium. NR 1 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 MAR 1 PY 2017 VL 837 IS 1 AR 98 DI 10.3847/1538-4357/aa6042 PG 2 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN7BX UT WOS:000396158200001 ER PT J AU Cronin, KR Runge, TM Zhang, XS Izaurralde, RC Reinemann, DJ Sinistore, JC AF Cronin, Keith R. Runge, Troy M. Zhang, Xuesong Izaurralde, R. Cesar Reinemann, Douglas J. Sinistore, Julie C. TI Spatially Explicit Life Cycle Analysis of Cellulosic Ethanol Production Scenarios in Southwestern Michigan SO BIOENERGY RESEARCH LA English DT Article DE Life cycle analysis; Energy crops; Spatially explicit; Eutrophication potential; Global warming potential; Bioenergy ID BIOMASS PROCESSING DEPOTS; LAND-USE CHANGE; PRODUCTION SYSTEMS; STOVER PRODUCTION; WATERSHED-SCALE; LONG-TERM; BIOFUEL; CORN; SWITCHGRASS; EMISSIONS AB Modeling the life cycle of fuel pathways for cellulosic ethanol (CE) can help identify logistical barriers and anticipated impacts for the emerging commercial CE industry. Such models contain high amounts of variability, primarily due to the varying nature of agricultural production but also because of limitations in the availability of data at the local scale, resulting in the typical practice of using average values. In this study, 12 spatially explicit, cradle-to-refinery gate CE pathways were developed that vary by feedstock (corn stover, switchgrass, and Miscanthus), nitrogen application rate (higher, lower), pretreatment method (ammonia fiber expansion [AFEX], dilute acid), and co-product treatment method (mass allocation, sub-division), in which feedstock production was modeled at the watershed scale over a nine-county area in Southwestern Michigan. When comparing feedstocks, the model showed that corn stover yielded higher global warming potential (GWP), acidification potential (AP), and eutrophication potential (EP) than the perennial feedstocks of switchgrass and Miscanthus, on an average per area basis. Full life cycle results per MJ of produced ethanol demonstrated more mixed results, with corn stover-derived CE scenarios that use sub-division as a co-product treatment method yielding similarly favorable outcomes as switchgrass- and Miscanthus-derived CE scenarios. Variability was found to be greater between feedstocks than watersheds. Additionally, scenarios using dilute acid pretreatment had more favorable results than those using AFEX pretreatment. C1 [Cronin, Keith R.; Runge, Troy M.] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. [Runge, Troy M.; Reinemann, Douglas J.] Univ Wisconsin, Dept Biol Syst Engn, Madison, WI 53706 USA. [Zhang, Xuesong; Izaurralde, R. Cesar] Univ Maryland, DOE Great Lakes Bioenergy Res Ctr, College Pk, MD 20742 USA. [Zhang, Xuesong; Izaurralde, R. Cesar] Pacific Northwest Natl Lab, Joint Global Change Res Inst, College Pk, MD USA. [Zhang, Xuesong; Izaurralde, R. Cesar] Univ Maryland, College Pk, MD 20742 USA. [Sinistore, Julie C.] WSP Parsons Brinckerhoff, New York, NY USA. RP Runge, TM (reprint author), Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA.; Runge, TM (reprint author), Univ Wisconsin, Dept Biol Syst Engn, Madison, WI 53706 USA. EM trunge@wisc.edu FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]; DOE OBP Office of Energy Efficiency and Renewable Energy [DE-AC05-76RL01830] FX This work was funded in part by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494) and DOE OBP Office of Energy Efficiency and Renewable Energy (DE-AC05-76RL01830). The authors also gratefully acknowledge the contributions and guidance of Dr. Paul Meier, Dr. Bryan Bals, and Dr. Bruce Dale. NR 49 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD MAR PY 2017 VL 10 IS 1 BP 13 EP 25 DI 10.1007/s12155-016-9774-7 PG 13 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA EM1TQ UT WOS:000395100300002 ER PT J AU Hu, HQ Westover, TL Cherry, R Aston, JE Lacey, JA Thompson, DN AF Hu, Hongqiang Westover, Tyler L. Cherry, Robert Aston, John E. Lacey, Jeffrey A. Thompson, David N. TI Process Simulation and Cost Analysis for Removing Inorganics from Wood Chips Using Combined Mechanical and Chemical Preprocessing SO BIOENERGY RESEARCH LA English DT Article DE Biofuels; Air classification; Leaching; Ash reduction; Technoeconomic analysis ID BIOMASS FEEDSTOCKS; FAST PYROLYSIS; PRETREATMENT; CONSTITUENTS; YIELDS; STRAW AB Inorganic species (ash) in biomass feedstocks negatively impact thermochemical and biochemical energy conversion processes. In this work, a process simulation model is developed to model the reduction in ash content of loblolly logging residues using a combination of air classification and dilute-acid leaching. Various scenarios are considered, and it is found that costs associated with discarding high-ash material from air classification are substantial. The costs of material loss can be reduced by chemical leaching the high-ash fraction obtained from air classification. The optimal leaching condition is found to be approximately 0.1 wt% sulfuric acid at 24 A degrees C. In example scenarios, total process costs in the range of $6-9i >>/dry tons of product are projected that result in a removal of 14, 62, 39, and 88 % of organics, total ash (inorganics), alkaline earth metals and phosphorus (AAEMS + P), and silicon, respectively. Sensitivity analyses indicate that costs associated with loss of organic material during processing (yield losses), brine disposal, and labor have the greatest potential to impact the total processing cost. C1 [Hu, Hongqiang; Westover, Tyler L.; Cherry, Robert; Aston, John E.; Lacey, Jeffrey A.; Thompson, David N.] Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83415 USA. RP Westover, TL (reprint author), Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83415 USA. EM tyler.westover@inl.gov FU US Department of Energy under Department of Energy Idaho Operations Office [DE-AC07-05ID14517] FX This work is supported by the US Department of Energy under Department of Energy Idaho Operations Office Contract No. DE-AC07-05ID14517. The US government and the publisher, by accepting the article for publication, acknowledges that the US government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US Government purposes. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed. No writing assistance was utilized in the production of this manuscript. NR 31 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD MAR PY 2017 VL 10 IS 1 BP 237 EP 247 DI 10.1007/s12155-016-9794-3 PG 11 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA EM1TQ UT WOS:000395100300020 ER PT J AU Dang, LX Vo, QN Nilsson, M Nguyen, HD AF Dang, Liem X. Vo, Quynh N. Nilsson, Mikael Nguyen, Hung D. TI Rate theory on water exchange in aqueous uranyl ion SO CHEMICAL PHYSICS LETTERS LA English DT Article ID CONSTRAINED MOLECULAR-DYNAMICS AB We report a classical rate theory approach to predict the exchange mechanism that occurs between water and aqueous uranyl ion. Using our water and ion-water polarizable force field and molecular dynamics techniques, we computed the potentials of mean force for the uranyl ion-water pair as a function of different pressures at ambient temperature. These potentials of mean force were used to calculate rate constants using transition rate theory; the transmission coefficients also were examined using the reactive flux method and Grote-Hynes approach. The computed activation volumes are positive; thus, the mechanism of this particular water-exchange is a dissociative process. (C) 2017 Elsevier B.V. All rights reserved. C1 [Dang, Liem X.] Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. [Vo, Quynh N.; Nilsson, Mikael; Nguyen, Hung D.] Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA. RP Dang, LX (reprint author), Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. EM liem.dang@pnnl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; U.S. Department of Energy through the Nuclear Energy University Program; NEUP [120569]; Graduate Research Fellowship from the National Science Foundation [DGE-1321846] FX 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 LXD. The authors wish to thank the U.S. Department of Energy for funding the work through the Nuclear Energy University Program, NEUP Contract No. 120569. QNV acknowledges support from a Graduate Research Fellowship from the National Science Foundation (DGE-1321846). The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences. NR 20 TC 0 Z9 0 U1 0 U2 0 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 MAR PY 2017 VL 671 BP 58 EP 62 DI 10.1016/j.cplett.2017.01.020 PG 5 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM3MJ UT WOS:000395219000010 ER PT J AU Breaux, JHS AF Breaux, Justin H. S. TI Cancer's Big Data Problem SO COMPUTING IN SCIENCE & ENGINEERING LA English DT Article C1 [Breaux, Justin H. S.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Breaux, JHS (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA. EM jbreaux@anl.gov FU US Department of Energy's Office of Science; National Institutes of Health, and the National Nuclear Security Administration; DOE Office of Science [DE-ACO2-06CH11357] FX Support for the initiative is provided by the US Department of Energy's Office of Science, the National Institutes of Health, and the National Nuclear Security Administration. The Argonne Leadership Computing Facility is a DOE Office of Science User Facility supported under Contract DE-ACO2-06CH11357. Image courtesy of Argonne National Laboratory/Scott Nychay. NR 0 TC 0 Z9 0 U1 0 U2 0 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1521-9615 EI 1558-366X J9 COMPUT SCI ENG JI Comput. Sci. Eng. PD MAR-APR PY 2017 VL 19 IS 2 BP 79 EP 81 PG 3 WC Computer Science, Interdisciplinary Applications SC Computer Science GA EL9FX UT WOS:000394926700009 ER PT J AU Ma, YF Zeng, Y Perrodin, D Bourret, E Jiang, YJ AF Ma, Yunfeng Zeng, Yong Perrodin, Didier Bourret, Edith Jiang, Yijian TI Single-Crystal Growth of ZnO:Ga by the Traveling-Solvent Floating Zone Method SO CRYSTAL GROWTH & DESIGN LA English DT Article ID ZINC-OXIDE; HYDROTHERMAL GROWTH; DOPED ZNO; OPTICAL-PROPERTIES; PHASE EQUILIBRIA; THIN-FILMS; SYSTEM; GA; FLUORESCENCE; AL AB Transparent and blue ZnO:Ga (GZO) single crystals have been grown by the traveling-solvent floating-zone technique using the solvent B2O3 + MoO3 + Nb2O5. The crystals were typically 9-14 mm in diameter and 46-120 mm in length. The largest one was phi 12 mm x 120 mm in size. All GZO crystals were grown along the < 001 > direction. The growth rate was 0.3-0.5 mm/h, which was far faster than 0.1 mm/day of that grown by the hydrothermal method. The crystalline quality has been characterized by single crystal X-ray diffraction and X-ray rocking curve measurements. Ga substituted on Zn-site and was saturated at about 0.5 wt % of Ga2O3 addition. The GZO crystal doped with 0.5 wt % Ga2O3 has the lowest electrical resistivity of 1.083 x 10(-3) Omega cm and the highest carrier concentration of 1.78 x 10(20) cm(-3). [GRAPHICS] C1 [Ma, Yunfeng; Zeng, Yong; Jiang, Yijian] Beijing Univ Technol, Inst Laser Engn, Beijing 100124, Peoples R China. [Ma, Yunfeng; Perrodin, Didier; Bourret, Edith] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Ma, YF (reprint author), Beijing Univ Technol, Inst Laser Engn, Beijing 100124, Peoples R China.; Ma, YF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM mayunfeng@emails.bjut.edu.cn FU National Natural Science Foundation of China [11374031]; China Scholarship Council [201406540016]; China Postdoctoral Science Foundation [2014M560863] FX This work was supported by the National Natural Science Foundation of China (No. 11374031), China Scholarship Council under No. 201406540016 and China Postdoctoral Science Foundation (No. 2014M560863). The authors would like to express their thanks to Professor Yue Wang and Dr. Hong Xu for many valuable suggestions. NR 40 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD MAR PY 2017 VL 17 IS 3 BP 1008 EP 1015 DI 10.1021/acs.cgd.6b01232 PG 8 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA EM7LT UT WOS:000395493900012 ER PT J AU Ilgen, AG Heath, JE Akkutlu, IY Bryndzia, LT Cole, DR Kharaka, YK Kneafsey, TJ Milliken, KL Pyrak-Nolte, LJ Suarez-Rivera, R AF Ilgen, Anastasia G. Heath, Jason E. Akkutlu, I. Yucel Bryndzia, L. Taras Cole, David R. Kharaka, Yousif K. Kneafsey, Timothy J. Milliken, Kitty L. Pyrak-Nolte, Laura J. Suarez-Rivera, Roberto TI Shales at all scales: Exploring coupled processes in mudrocks SO EARTH-SCIENCE REVIEWS LA English DT Review DE Mudrock; Shale; Coupled processes; Hydraulic fracturing; Diagenesis; Spatial scale; Temporal scale; THCMB ID SHEAR FRACTURE COMPLIANCE; SUBCRITICAL CRACK-GROWTH; FINE-GRAINED SEDIMENTS; ORGANIC-MATTER; GAS-WELLS; TRANSPORT-PROPERTIES; POROUS-MEDIA; FLUID-FLOW; UNCERTAINTY ANALYSIS; ISOTOPIC EVOLUTION AB Fine-grained sedimentary rocks - namely mudrocks, including their laminated fissile variety shales - make up about two thirds of all sedimentary rocks in the Earth's crust and a quarter of the continental land mass. Organic rich shales and mudstones are the source rocks and reservoirs for conventional and unconventional hydrocarbon resources. Mudrocks are relied upon as natural barriers for geological carbon storage and nuclear waste disposal. Consideration of mudrock multi-scale physics and multi-scale spatial and temporal behavior is vital to address emergent phenomena in shale formations perturbed by engineering activities. Unique physical characteristics of shales arise as a result of their layered and highly heterogeneous and anisotropic nature, low permeability fabric, compositional complexity, and nano-scale confined chemical environments. Barriers of lexicon among geoscientists and engineers impede the development and use of conceptual models for the coupled thermal hydraulic-mechanical-chemical-biological (THMCB) processes in mudrock formations. This manuscript reviews the THMCB process couplings, resulting emergent behavior, and key modeling approaches. We identify future research priorities, in particular fundamental knowledge gaps in understanding the phase behavior under nano scale confinement, coupled chemo-mechanical effects on fractures, the interplay between physical and chemical processes and their rates, and issues of non-linearity and heterogeneity. We develop recommendations for future research and integrating multi-disciplinary conceptual models for the coupled multi-scale multi-physics behavior of mudrocks. Consistent conceptual models across disciplines are essential for predicting emergent processes in the subsurface, such as self-focusing of flow, time-dependent deformation (creep), fracture network development, and wellbore stability. (C) 2017 Elsevier B.V. All rights reserved. C1 [Ilgen, Anastasia G.] Sandia Natl Labs, Dept Geochem, 1515 Eubank SE Mailstop 0754, Albuquerque, NM 87185 USA. [Heath, Jason E.] Sandia Natl Labs, Geomech Dept, 1515 Eubank SE Mailstop 0750, Albuquerque, NM 87185 USA. [Akkutlu, I. Yucel] Texas A&M Univ, Dept Petr Engn, 3116 TAMU, College Stn, TX 77843 USA. [Bryndzia, L. Taras] Shell Int Explorat & Prod Inc, Petrophys & Geornech, Integrated Geosci Res, Shell Technol Ctr Houston, R-1002B,3333 Highway 6 South, Houston, TX 77082 USA. [Cole, David R.] Ohio State Univ, Sch Earth Sci, 305 Mendenhall Lab,125 South Oval Mall, Columbus, OH 43210 USA. [Kharaka, Yousif K.] US Geol Survey, 345 Middlefield Rd, Menlo Pk, CA 94025 USA. [Kneafsey, Timothy J.] Lawrence Berkeley Natl Lab, Dept Hydrogeol, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Milliken, Kitty L.] Univ Texas Austin, Bur Econ Geol, Austin, TX 78713 USA. [Pyrak-Nolte, Laura J.] Purdue Univ, Dept Phys & Astron, 525 Northwestern Ave, W Lafayette, IN 47907 USA. [Suarez-Rivera, Roberto] WD Von Gonten Labs LLC, 808 Travis,Suite 1200, Houston, TX 77002 USA. RP Ilgen, AG (reprint author), Sandia Natl Labs, Dept Geochem, 1515 Eubank SE Mailstop 0754, Albuquerque, NM 87185 USA. EM agilgen@sandia.gov FU Sandia National Laboratories; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Center for Frontiers in Subsurface Energy Security (CFSES); Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) [DE-SC0001114]; Center for Nanoscale Controls on Geologic CO, (NCGC); Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Geosdences Research Program [DE-FG02-09ER16022] FX This review article is an outgrowth of the "Shales at All Scales: Exploring Coupled Processes" workshop, held in Santa Fe, New Mexico, June 9-11, 2015. We thank the workshop attendees - scientists from academia, industry and national laboratories - who highlighted recent advances in shale science, and brainstormed research needs and approaches for the next level of advancement. The Workshop was sponsored by Sandia National Laboratories. 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. We thank Susan Altman for reviewing an early draft of the manuscript, and the anonymous reviewer for the constructive comments on the submitted version. For AGI, work relevant to the chemical controls on fracture is supported as part of the Center for Frontiers in Subsurface Energy Security (CFSES), an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), under Award # DE-SC0001114. For DRC, TJK, and LJPN work was supported as part of the Center for Nanoscale Controls on Geologic CO, (NCGC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-AC02-05CH11231. For LJPN, work related to wave propagation in fractured anisotropic media was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences and the Geosdences Research Program under Award Number (DE-FG02-09ER16022). NR 185 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0012-8252 EI 1872-6828 J9 EARTH-SCI REV JI Earth-Sci. Rev. PD MAR PY 2017 VL 166 BP 132 EP 152 DI 10.1016/j.earscirev.2016.12.013 PG 21 WC Geosciences, Multidisciplinary SC Geology GA EO8XO UT WOS:000396974000007 ER PT J AU Hallema, DW Sun, G Caldwell, PV Norman, SP Cohen, EC Liu, YQ Ward, EJ McNulty, SG AF Hallema, Dennis W. Sun, Ge Caldwell, Peter V. Norman, Steven P. Cohen, Erika C. Liu, Yongqiang Ward, Eric J. McNulty, Steven G. TI Assessment of wildland fire impacts on watershed annual water yield: Analytical framework and case studies in the United States SO ECOHYDROLOGY LA English DT Review DE change point analysis; climate change; climate elasticity; hydrologic disturbance; prescribed burning; United States; wildfire ID TIMBER HARVEST; CLIMATE-CHANGE; BURN SEVERITY; TIME-SERIES; FOREST-FIRE; MODEL; STREAMFLOW; WILDFIRE; PRECIPITATION; COVER AB More than 50% of water supplies in the conterminous United States originate on forestland or rangeland and are potentially under increasing stress as a result of larger and more severe wildfires. Little is known, however, about the long-term impacts of fire on annual water yield and the role of climate variability within this context. We here propose a framework for evaluating wildland fire impacts on streamflow that combines double-mass analysis with new methods (change point analysis, climate elasticity modeling, and process-based modeling) to distinguish between multiyear fire and climate impacts. The framework captures a wide range of fire types, watersheds characteristics, and climate conditions using streamflow data, as opposed to other approaches requiring paired watersheds. The process is illustrated with three case studies. A watershed in Arizona experienced a +266% increase in annual water yield in the 5years after a wildfire, where +219% was attributed to wildfire and +24% to precipitation trends. In contrast, a California watershed had a lower (-64%) post-fire net water yield, comprised of enhanced flow (+38%) attributed to wildfire offset (-102%) by lower precipitation in the post-fire period. Changes in streamflow within a watershed in South Carolina had no apparent link to periods of prescribed burning but matched a very wet winter and reports of storm damage. The presented framework is unique in its ability to detect and quantify fire or other disturbances, even if the date or nature of the disturbance event is uncertain, and regardless of precipitation trends. C1 [Hallema, Dennis W.; Sun, Ge; Cohen, Erika C.; McNulty, Steven G.] US Forest Serv, Eastern Forest Environm Threat Assessment Ctr, Southern Res Stn, USDA, 920 Main Campus Dr Suite 300, Raleigh, NC 27606 USA. [Hallema, Dennis W.] US DOE, Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37830 USA. [Caldwell, Peter V.] US Forest Serv, Coweeta Hydrol Lab, Southern Res Stn, USDA, Otto, NC 28763 USA. [Norman, Steven P.] US Forest Serv, Eastern Forest Environm Threat Assessment Ctr, Southern Res Stn, USDA, Asheville, NC 28804 USA. [Liu, Yongqiang] US Forest Serv, Ctr Forest Disturbance Sci, Southern Res Stn, USDA, Athens, GA 30602 USA. [Ward, Eric J.] US DOE, Oak Ridge Natl Lab, Grand Rapids, MN 55744 USA. RP Hallema, DW (reprint author), US Forest Serv, Eastern Forest Environm Threat Assessment Ctr, Southern Res Stn, USDA, 920 Main Campus Dr Suite 300, Raleigh, NC 27606 USA. EM dwhallem@ncsu.edu FU Joint Fire Science Program, U.S. Department of Agriculture Forest Service Southern Research Station FX Joint Fire Science Program, U.S. Department of Agriculture Forest Service Southern Research Station. NR 98 TC 1 Z9 1 U1 0 U2 0 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1936-0584 EI 1936-0592 J9 ECOHYDROLOGY JI Ecohydrology PD MAR PY 2017 VL 10 IS 2 SI SI AR UNSP e1794 DI 10.1002/eco.1794 PG 20 WC Ecology; Environmental Sciences; Water Resources SC Environmental Sciences & Ecology; Water Resources GA EM9KT UT WOS:000395631100003 ER PT J AU Choi, DW Zhu, CZ Fu, SF Du, D Engelhard, MH Lin, YH AF Choi, Daiwon Zhu, Chengzhou Fu, Shaofang Du, Dan Engelhard, Mark H. Lin, Yuehe TI Electrochemically Controlled Ion-exchange Property of Carbon Nanotubes/Polypyrrole Nanocomposite in Various Electrolyte Solutions SO ELECTROANALYSIS LA English DT Article DE electrochemically controlled ion-exchange; carbon nanotubes; polypyrrole; electrochemical deposition; anion exchange ID QUARTZ-CRYSTAL MICROBALANCE; SOLID-PHASE MICROEXTRACTION; NICKEL HEXACYANOFERRATE NANOCOMPOSITES; POLYPYRROLE FILMS; CONDUCTING POLYMERS; HYBRID MATERIALS; CHARGING PROCESS; CATION; ANION; TRANSPORT AB The electrochemically controlled ion-exchange properties of multi-wall carbon nanotube (MWNT)/electronically conductive polypyrrole (PPy) polymer composite in the various electrolyte solutions have been investigated. The ion-exchange behavior, rate and capacity of the electrochemically deposited polypyrrole with and without carbon nanotube (CNT) were compared and characterized using cyclic voltammetry (CV), chronoamperometry (CA), electrochemical quartz crystal microbalance (EQCM), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). It has been found that the presence of carbon nanotube backbone resulted in improvement in ion-exchange rate, stability of polypyrrole, and higher anion loading capacity per PPy due to higher surface area, electronic conductivity, porous structure of thin film, and thinner film thickness providing shorter diffusion path. Chronoamperometric studies show that electrically switched anion exchange could be completed more than 10 times faster than pure PPy thin film. The anion selectivity of CNT/PPy film is demonstrated using X-ray photoelectron spectroscopy (XPS). C1 [Choi, Daiwon; Engelhard, Mark H.; Lin, Yuehe] Pacific Northwest Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. [Zhu, Chengzhou; Fu, Shaofang; Du, Dan; Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. RP Lin, YH (reprint author), Pacific Northwest Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA.; Lin, YH (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. EM yuehe.lin@wsu.edu FU U.S. Department of Defense Strategic Environmental Research and Development Program [ER-1433]; DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76L01830] FX This work is supported by the U.S. Department of Defense Strategic Environmental Research and Development Program (ER-1433). The research described in this paper was partially performed at the Environmental Molecular Science Laboratory, a national scientific used facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE under Contract DE-AC05-76L01830. NR 44 TC 0 Z9 0 U1 0 U2 0 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1040-0397 EI 1521-4109 J9 ELECTROANAL JI Electroanalysis PD MAR PY 2017 VL 29 IS 3 BP 929 EP 936 DI 10.1002/elan.201600466 PG 8 WC Chemistry, Analytical; Electrochemistry SC Chemistry; Electrochemistry GA EN1LB UT WOS:000395770500036 ER PT J AU Lee, KJ Moridis, GJ Ehlig-Economides, CA AF Lee, Kyung Jae Moridis, George J. Ehlig-Economides, Christine A. TI Compositional simulation of hydrocarbon recovery from oil shale reservoirs with diverse initial saturations of fluid phases by various thermal processes SO ENERGY EXPLORATION & EXPLOITATION LA English DT Article DE Oil shale; kerogen; in-situ upgrading; electrical heating; hot fluid injection; In-situ Conversion Process (ICP) ID NUMERICAL-SIMULATION AB We have studied the hydrocarbon production from oil shale reservoirs filled with diverse initial saturations of fluid phases by implementing numerical simulations of various thermal in-situ upgrading processes. We use our in-house fully functional, fully implicit, and non-isothermal simulator, which describes the in-situ upgrading processes and hydrocarbon recovery by multiphase-multicomponent systems. We have conducted two sets of simulation casesfive-spot well pattern problems and Shell In-situ Conversion Process (ICP) problems. In the five-spot well pattern problems, we have analyzed the effects of initial fluid phase that fills the single-phase reservoir and thermal processes by four caseselectrical heating in the single-phase-aqueous reservoir, electrical heating in the single-phase-gaseous reservoir, hot water injection in the single-phase-aqueous reservoir, and hot CO2 injection in the single-phase-gaseous reservoir. In the ICP problems, we have analyzed the effects of initial saturations of fluid phases that fill two-phase-aqueous-and-gaseous reservoir by three casesinitial aqueous phase saturations of 0.16, 0.44, and 0.72. Through the simulation cases, system response and production behavior including temperature profile, kerogen fraction profile, evolution of effective porosity and absolute permeability, phase production, and product selectivity are analyzed. In the five-spot well pattern problems, it is found that the hot water injection in the aqueous phase reservoir shows the highest total hydrocarbon production, but also shows the highest water-oil-mass-ratio. Productions of phases and components show very different behavior in the cases of electrical heating in the aqueous phase reservoir and the gaseous phase reservoir. In the ICP problems, it is found that the speed of kerogen decomposition is almost identical in the cases, but the production behavior of phases and components is very different. It is found that more liquid organic phase has been produced in the case with the higher initial saturation of aqueous phase by the less production of gaseous phase. C1 [Lee, Kyung Jae; Moridis, George J.] Lawrence Berkeley Natl Lab, Earth Geosci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Ehlig-Economides, Christine A.] Univ Houston, Dept Petr Engn, Houston, TX USA. RP Lee, KJ (reprint author), Lawrence Berkeley Natl Lab, Earth Geosci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM lkj8195@gmail.com FU Crisman Institute for Petroleum Research of Texas AM University [1.7.05b] FX The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This study was financially supported by the Crisman Institute for Petroleum Research of Texas A&M University (Crisman project number: 1.7.05b). NR 18 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 0144-5987 EI 2048-4054 J9 ENERG EXPLOR EXPLOIT JI Energy Explor. Exploit. PD MAR PY 2017 VL 35 IS 2 BP 172 EP 193 DI 10.1177/0144598716684307 PG 22 WC Energy & Fuels SC Energy & Fuels GA EL9VL UT WOS:000394968100002 ER PT J AU Spies, KA Rainbolt, JE Li, XHS Braunberger, B Li, LY King, DL Dagle, RA AF Spies, Kurt A. Rainbolt, James E. Li, Xiaohong S. Braunberger, Beau Li, Liyu King, David L. Dagle, Robert A. TI Warm Cleanup of Coal-Derived Syngas: Multicontaminant Removal Process Demonstration SO ENERGY & FUELS LA English DT Article ID BIOMASS GASIFICATION; IR CATALYSTS; ZNO; SULFIDATION; COMBUSTION; AMMONIA; METALS; GAS; ASH; RH AB Warm (250-450 degrees C) cleanup of coal- or biomass-derived syngas requires sorbents and catalysts to protect downstream conversions. We report first a sequential ZnO bed operation in which the capacity is optimized for bulk desulfurization at 450 degrees C, while subsequent removal of sulfur to parts-per-billion levels can be accomplished at a lower temperature of approximately 300 degrees C. At this temperature, gaseous sulfur (H2S and COS) could be adsorbed equally well using ZnO, both with and without the presence of H2O in the feed, suggesting direct absorption of COS can occur. Following five sulfidation and regeneration cycles, the bulk desulfurization bed lost about a third of its initial sulfur capacity; however, sorbent capacity stabilized. A bench-scale process consisting of five unit operations is described for the cleanup of a several contaminants in addition to sulfur. Syngas cleanup was demonstrated through successful long-term performance of a poison-sensitive Cu-based water-gas shift catalyst placed downstream of the cleanup process train. The process removed 99+% of the sulfur; however, improvements can be made toward full regenerability of the ZnO bed and with complete elimination of sulfur slip through the guard beds. The use of a tar reformer was found to be an important and necessary operation with this particular gasification system; its inclusion provided the difference between deactivating the water-gas catalyst through carbon deposition and having a largely successful 100 h test using 1 LPM of coal-derived syngas. C1 [Spies, Kurt A.; Rainbolt, James E.; Li, Xiaohong S.; Li, Liyu; King, David L.; Dagle, Robert A.] Pacific Northwest Natl Lab, Inst Integrated Catalysis, Energy & Environm Directorate, Richland, WA 99352 USA. [Braunberger, Beau] Western Res Inst, Laramie, WY 82072 USA. RP Dagle, RA (reprint author), Pacific Northwest Natl Lab, Inst Integrated Catalysis, Energy & Environm Directorate, Richland, WA 99352 USA. EM Robert.Dagle@pnnl.gov FU U.S. DOE Office of Fossil Energy (NETL); U.S. DOE Office of Bioenergy Technologies (DOE-BETO); State of Wyoming; PNNL internal investment (LDRD-ECI); DOE's Office of Biological and Environmental Research (BER) FX Financial support from the U.S. DOE Offices of Fossil Energy (NETL) and Bioenergy Technologies (DOE-BETO), the State of Wyoming, and PNNL internal investment (LDRD-ECI) is gratefully acknowledged. Some work was carried out at PNNL's Environmental and Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research (BER). NR 34 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0887-0624 EI 1520-5029 J9 ENERG FUEL JI Energy Fuels PD MAR PY 2017 VL 31 IS 3 BP 2448 EP 2456 DI 10.1021/acs.energyfuels.6b02568 PG 9 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EO8WE UT WOS:000396970400035 ER PT J AU Jarvis, JM Billing, JM Hallen, RT Schmidt, AJ Schaub, TM AF Jarvis, Jacqueline M. Billing, Justin M. Hallen, Richard T. Schmidt, Andrew J. Schaub, Tanner M. TI Hydrothermal Liquefaction Biocrude Compositions Compared to Petroleum Crude and Shale Oil SO ENERGY & FUELS LA English DT Article ID RESONANCE MASS-SPECTROMETRY; OXYGEN COMPOUND TYPES; DEGREES F DISTILLATE; NANNOCHLOROPSIS-SALINA; BIO-OIL; ICR MS; RESOLUTION; NITROGEN; BIOMASS; TEMPERATURE AB We provide a direct and detailed comparison of the chemical composition of petroleum crude oil (from the Gulf of Mexico), shale oil, and three biocrudes (i.e., clean pine, microalgae Chlorella sp., and sewage sludge feedstocks) generated by hydrothermal liquefaction (HTL). Ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) reveals that HTL biocrudes are compositionally more similar to shale oil than petroleum crude oil and that only a few heteroatom classes (e.g., N-1, N-2, N1O1, and O-1) are common to organic sediment- and biomass-derived oils. All HTL biocrudes contain a diverse range of oxygen-containing compounds when compared to either petroleum crude or shale oil. Overall, petroleum crude and shale oil are compositionally dissimilar to HTL oils, and >85% of the elemental compositions identified within the positive-ion electrospray (ESI) mass spectra of the HTL biocrudes were not present in either the petroleum crude or shale oil (>43% for negative-ion ESI). Direct comparison of the heteroatom classes that are common to both organic sediment and biomass-derived oils shows that HTL biocrudes generally contain species with both smaller core structures and a lower degree of alkylation relative to either the petroleum crude or the shale oil. Three-dimensional plots of carbon number versus molecular double bond equivalents (with observed abundance as the third dimension) for abundant molecular classes reveal the specific relationship of the composition of HTL biocrudes to petroleum and shale oils to inform the possible incorporation of these oils into refinery operations as a partial amendment to conventional petroleum feeds. C1 [Jarvis, Jacqueline M.; Schaub, Tanner M.] New Mexico State Univ, Coll Agr Consumer & Environm Sci, Chem Anal & Instrumentat Lab, 945 Coll Ave, Las Cruces, NM 88003 USA. [Billing, Justin M.; Hallen, Richard T.; Schmidt, Andrew J.] Pacific Northwest Natl Lab, Chem & Biol Proc Dev Grp, POB 999, Richland, WA 99352 USA. RP Schaub, TM (reprint author), New Mexico State Univ, Coll Agr Consumer & Environm Sci, Chem Anal & Instrumentat Lab, 945 Coll Ave, Las Cruces, NM 88003 USA. EM tschaub@nmsu.edu FU U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (Bioenergy Technologies Office); United States National Science Foundation [IIA-1301346]; Center for Animal Health and Food Safety at New Mexico State University; NSF Division of Materials Research [DMR-11-57490] FX This work was supported by the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (Bioenergy Technologies Office), the United States National Science Foundation (IIA-1301346), the Center for Animal Health and Food Safety at New Mexico State University, and NSF Division of Materials Research (DMR-11-57490). The authors would like to thank the ICR staff at National High Magnetic Field for the use of the FT-ICR MS facility and assistance with instrument configuration and data collection. NR 36 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0887-0624 EI 1520-5029 J9 ENERG FUEL JI Energy Fuels PD MAR PY 2017 VL 31 IS 3 BP 2896 EP 2906 DI 10.1021/acs.energyfuels.6b03022 PG 11 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EO8WE UT WOS:000396970400082 ER PT J AU Shen, GF Preston, W Ebersviller, SM Williams, C Faircloth, JW Jetter, JJ Hays, MD AF Shen, Guofeng Preston, William Ebersviller, Seth M. Williams, Craig Faircloth, Jerroll W. Jetter, James J. Hays, Michael D. TI Polycyclic Aromatic Hydrocarbons in Fine Particulate Matter Emitted from Burning Kerosene, Liquid Petroleum Gas, and Wood Fuels in Household Cookstoves SO ENERGY & FUELS LA English DT Article ID EMISSION FACTORS; POLLUTANT EMISSIONS; BIOFUEL COMBUSTION; SAMPLING ARTIFACTS; SIZE DISTRIBUTION; ELEMENTAL CARBON; ORGANIC AEROSOL; ACHIEVE HEALTH; RURAL CHINA; SOLID FUELS AB This study measures polycyclic aromatic hydrocarbon (PAH) compositions in particulate matter emissions from residential cookstoves. A variety of fuel and cookstove combinations are investigated, including: (i) liquid petroleum gas (LPG), (ii) kerosene in a wick stove, (iii) wood (10 and 30% moisture content on a wet basis) in a forced-draft fan stove, and (iv) wood in a natural-draft rocket cookstove. The wood burning in the natural-draft stove had the highest PAH emissions followed by the wood combustion in the forced-draft stove and kerosene burning. LPG combustion has the highest thermal efficiency (similar to 57%) and the lowest PAH emissions per unit fuel energy, resulting in the lowest PAH emissions per useful energy delivered (in the unit of megajoule delivered, MJ(d)). Compared with the wood combustion emissions, LPG burning also emits a lower fraction of higher molecular weight PAHs. In rural regions where LPG and kerosene are unavailable or unaffordable, the forced-draft fan stove is expected to be an alternative because its benzo[a]pyrene (B [413) emission factor (5.17-8.24 mu g B[a]P/MJ(d)) and emission rate (0.522-0.583 mu g B[a]P/min) are similar to those of kerosene burning (5.36 mu g B[a]P/MJ(d) and 0.452 mu g B[a]P/min). Relatively large PAH emission variability for LPG suggests a need for additional future tests to identify the major factors influencing these combustion emissions. These future tests should also account for different LPG fuel formulations and stove burner types. C1 [Shen, Guofeng] US Environm Protect Agency, Off Res & Dev, Oak Ridge Inst Sci & Educ, 109 TW Alexander Dr,Res Triangle PK, Res Triangle Pk, NC 27709 USA. [Preston, William; Williams, Craig] CSS Dynam Inc, 1910 Sedwick Rd, Durham, NC 27713 USA. [Ebersviller, Seth M.] Univ Findlay, 1000 N Main St, Findlay, OH 45840 USA. [Faircloth, Jerroll W.] Jacobs Technol Inc, 600 William No Blvd, Tullahoma, TN 37388 USA. [Jetter, James J.; Hays, Michael D.] US Environm Protect Agency, Off Res & Dev, 109 TW Alexander Dr,Res Triangular PK, Res Triangle Pk, NC 27709 USA. RP Jetter, JJ (reprint author), US Environm Protect Agency, Off Res & Dev, 109 TW Alexander Dr,Res Triangular PK, Res Triangle Pk, NC 27709 USA. EM Jetter.jim@epa.gov OI SHEN, Guofeng/0000-0002-7731-5399 FU U.S. EPA FX Funding of the study was supported by the U.S. EPA. G.S. would like to acknowledge support by an appointment to the internship/research participation program at ORD, 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 EPA. The views expressed in this article are those of the authors and do not necessarily reflect the views or policies of the U.S. EPA. NR 50 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0887-0624 EI 1520-5029 J9 ENERG FUEL JI Energy Fuels PD MAR PY 2017 VL 31 IS 3 BP 3081 EP 3090 DI 10.1021/acs.energyfuels.6b02641 PG 10 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EO8WE UT WOS:000396970400104 ER PT J AU Schaider, LA Balan, SA Blum, A Andrews, DQ Strynar, MJ Dickinson, ME Lunderberg, DM Lang, JR Peaslee, GF AF Schaider, Laurel A. Balan, Simona A. Blum, Arlene Andrews, David Q. Strynar, Mark J. Dickinson, Margaret E. Lunderberg, David M. Lang, Johnsie R. Peaslee, Graham F. TI Fluorinated Compounds in US Fast Food Packaging SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS LA English DT Article ID PERFLUOROALKYL SUBSTANCES PFASS; PERFLUORINATED ALKYL SUBSTANCES; RESOLUTION MASS-SPECTROMETRY; PERFLUOROOCTANOIC ACID PFOA; HUMAN SEMEN QUALITY; GAMMA-RAY EMISSION; CARBOXYLIC-ACIDS; POLYFLUOROALKYL SUBSTANCES; FLUOROTELOMER ALCOHOLS; CONSUMER PRODUCTS AB Per-and polyfluoroalkyl substances (PFASs) are highly persistent synthetic chemicals, some of which have been associated with cancer, developmental toxicity, immunotoxicity, and other health effects. PFASs in grease-resistant food packaging can leach into food and increase dietary exposure. We collected similar to 400 samples of food contact papers, paperboard containers, and beverage containers from fast food restaurants throughout the United States and measured total fluorine using particle-induced gamma-ray emission (PIGE) spectroscopy. PIGE can rapidly and inexpensively measure total fluorine in solid-phase samples. We found that 46% of food contact papers and 20% of paperboard samples contained detectable fluorine (> 16 nmol/ cm(2)). Liquid chromatography/high-resolution mass spectrometry analysis of a subset of 20 samples found perfluorocarboxylates, perfluorosulfonates, and other known PFASs and/or unidentified polyfluorinated compounds (based on nontargeted analysis). The total peak area for PFASs was higher in 70% of samples (10 of 14) with a total fluorine level of > 200 nmol/cm(2) compared to six samples with a total fluorine level of < 16 nmol/cm(2). Samples with high total fluorine levels but low levels of measured PFASs may contain volatile PFASs, PFAS polymers, newer replacement PFASs or other fluorinated compounds. The prevalence of fluorinated chemicals in fast food packaging demonstrates their potentially significant contribution to dietary PFAS exposure and environmental contamination during production and disposal. C1 [Schaider, Laurel A.] Silent Spring Inst, Newton, MA 02460 USA. [Balan, Simona A.] Calif Dept Tox Subst Control, Sacramento, CA 95814 USA. [Blum, Arlene] Green Sci Policy Inst, Berkeley, CA 94709 USA. [Blum, Arlene] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Andrews, David Q.] Environm Working Grp, Washington, DC 20009 USA. [Strynar, Mark J.] US EPA, Natl Exposure Res Lab, Res Triangle Pk, NC 27711 USA. [Dickinson, Margaret E.; Lunderberg, David M.] Hope Coll, Dept Chem, Holland, MI 49423 USA. [Lang, Johnsie R.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. [Peaslee, Graham F.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. RP Schaider, LA (reprint author), Silent Spring Inst, Newton, MA 02460 USA. EM schaider@silentspring.org FU National Science Foundation [RUT-1306074] FX Funding for this project was provided by the National Science Foundation (Grant RUT-1306074) and charitable contributions to Silent Spring Institute. We thank Alex Stone, Cody Berkobien, Rochelle Cameron, Veronica Chin, Caroline Clarke, Morgan Dashko, John Harron, Nick Hubley, Eileen Kramer, Zoe Laventhol, Brieana Linton, Don Lucas, and Evelyn Ritter for assistance in sample collection and analysis, Alex Stone and Ruthann Rudel for constructive feedback on earlier versions, and Xenia Trier for helpful discussions about the development of the Danish guideline. NR 70 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2328-8930 J9 ENVIRON SCI TECH LET JI Environ. Sci. Technol. Lett. PD MAR PY 2017 VL 4 IS 3 BP 105 EP 111 DI 10.1021/acs.estlett.6b00435 PG 7 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EO4DV UT WOS:000396645800005 ER PT J AU Toosi, ER Kravchenko, AN Mao, J Quigley, MY Rivers, ML AF Toosi, E. R. Kravchenko, A. N. Mao, J. Quigley, M. Y. Rivers, M. L. TI Effects of management and pore characteristics on organic matter composition of macroaggregates: evidence from characterization of organic matter and imaging SO EUROPEAN JOURNAL OF SOIL SCIENCE LA English DT Article ID RAY COMPUTED MICROTOMOGRAPHY; C-13 CPMAS NMR; LAND-USE; CARBON; DECOMPOSITION; SPECTROSCOPY; LITTER; DYNAMICS; DOMAINS; SOILS AB Macroaggregates are of interest because of their fast response to land management and their role in the loss or restoration of soil organic carbon (SOC). The study included two experiments. In Experiment I, we investigated the effect of long-term (27 years) land management on the chemical composition of organic matter (OM) of macroaggregates. Macroaggregates were sampled from topsoil under conventional cropping, cover cropping and natural succession systems. The OM of macroaggregates from conventional cropping was more decomposed than that of cover cropping and especially natural succession, based on larger N-15 values and decomposition indices determined by multiple magic-angle spinning nuclear magnetic resonance (C-13 CP/MAS NMR) and Fourier transform infrared (FTIR) spectroscopy. Previous research at the sites studied suggested that this was mainly because of reduced diversity and activity of the decomposer community, change in nutrient stoichiometry from fertilization and contrasting formation pathways of macroaggregates in conventional cropping compared with cover cropping and, specifically, natural succession. In Experiment II, we investigated the relation between OM composition and pore characteristics of macroaggregates. Macroaggregates from the natural succession system only were studied. We determined 3-D pore-size distribution of macroaggregates with X-ray microtomography, for which we cut the macroaggregates into sections that had contrasting dominant pore sizes. Then, we characterized the OM of macroaggregate sections with FTIR and N-15 methods. The results showed that within a macroaggregate, the OM was less decomposed in areas where the small (13-32 mu m) or large (136-260 mu m) pores were abundant. This was attributed to the role of large pores in supplying fresh OM and small pores in the effective protection of OM in macroaggregates. Previous research at the site studied had shown increased abundance of large and small intra-aggregate pores following adoption of less intensive management systems. It appears that land management can alter the OM composition of macroaggregates, partly by the regulation of OM turnover at the intra-aggregate scale. C1 [Toosi, E. R.; Kravchenko, A. N.; Quigley, M. Y.] Michigan State Univ, Dept Plant Soil & Microbial Sci, 1066 Bogue St, E Lansing, MI 48823 USA. [Mao, J.] Old Dominion Univ, Dept Chem & Biochem, 4541 Hampton Blvd, Norfolk, VA 23529 USA. [Rivers, M. L.] Univ Chicago, Argonne Natl Lab, Ctr Adv Radiat Sources, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Toosi, ER (reprint author), Michigan State Univ, Dept Plant Soil & Microbial Sci, 1066 Bogue St, E Lansing, MI 48823 USA. EM ertoosi@gmail.com FU United States Department of Agriculture (USDA) National Institute of Food and Agriculture (NIFA) Cropping Systems Coordinated Agricultural Project (SCCAP) [2011-68002-301907]; US National Science Foundation Long-Term Ecological Research (LTER) Programme at the Kellogg Biological Station [DEB 1027253]; Kellogg Biological Station; Michigan State University's 'Project GREEEN' Program; Michigan State University's 'Discretionary Fund Initiative' Program FX Support for this research was provided in part: by the United States Department of Agriculture (USDA) National Institute of Food and Agriculture (NIFA) award No. 2011-68002-301907 Cropping Systems Coordinated Agricultural Project (SCCAP); by the US National Science Foundation Long-Term Ecological Research (LTER) Programme at the Kellogg Biological Station (DEB 1027253); by Kellogg Biological Station; and by Michigan State University's 'Project GREEEN' Program and 'Discretionary Fund Initiative' Program. Special thanks to Kathryn Severin for providing access to the FTIR facility. The authors greatly appreciate the constructive comments provided by the reviewers and Professor M. Oliver. NR 40 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1351-0754 EI 1365-2389 J9 EUR J SOIL SCI JI Eur. J. Soil Sci. PD MAR PY 2017 VL 68 IS 2 BP 200 EP 211 DI 10.1111/ejss.12411 PG 12 WC Soil Science SC Agriculture GA EM8PX UT WOS:000395574500006 ER PT J AU Myhill, R Frost, DJ Novella, D AF Myhill, R. Frost, D. J. Novella, D. TI Hydrous melting and partitioning in and above the mantle transition zone: Insights from water-rich MgO-SiO2-H2O experiments SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article DE High pressure; Mantle; Hydrous melting; Water; Liquidus ID FE-FREE WADSLEYITE; DEEP UPPER-MANTLE; MAGNESIUM SILICATES; HIGH-PRESSURE; THERMODYNAMIC MODEL; DEGREES-C; 16.5 GPA; SOLUBILITY; SYSTEM; TEMPERATURE AB Hydrous melting at high pressures affects the physical properties, dynamics and chemical differentiation of the Earth. However, probing the compositions of hydrous melts at the conditions of the deeper mantle such as the transition zone has traditionally been challenging. In this study, we conducted high pressure multianvil experiments at 13 GPa between 1200 and 1900 degrees C to investigate the liquidus in the system MgO-SiO2-H2O. Water-rich starting compositions were created using platinic acid (H2Pt(OH) 6) as a novel water source. As MgO:SiO2 ratios decrease, the T - X-H2O liquidus curve develops an increasingly pronounced concave-up topology. The melting point reduction of enstatite and stishovite at low water contents exceeds that predicted by simple ideal models of hydrogen speciation. We discuss the implications of these results with respect to the behaviour of melts in the deep upper mantle and transition zone, and present new models describing the partitioning of water between the olivine polymorphs and associated hydrous melts. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Myhill, R.; Frost, D. J.] Univ Bayreuth, Bayer Geoinst, Univ Str 30, D-95447 Bayreuth, Germany. [Novella, D.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RP Myhill, R (reprint author), Univ Bristol, Sch Earth Sci, Wills Mem Bldg,Queens Rd, Bristol BS8 1RJ, Avon, England. EM bob.myhill@bristol.ac.uk FU Humboldt Postdoctoral Fellowship; ACCRETE project (European Research Council Advanced Grant) [290,568] FX The authors would like to thank Gerti Gollner for acquiring capsule materials, Stefan Ubelhack and Heinz Fischer for assembly and capsule cutting and Hubert Schulze for sample preparation. RM was supported by a Humboldt Postdoctoral Fellowship. This study was funded by the ACCRETE project (European Research Council Advanced Grant, contract number 290,568). Python files recreating the results from this paper may be downloaded from the BurnMan webpage (https://geodynamics.org/cig/software/burnman/), and are also available from RM. NR 54 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 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD MAR 1 PY 2017 VL 200 BP 408 EP 421 DI 10.1016/j.gca.2016.05.027 PG 14 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EO6HL UT WOS:000396792700022 ER PT J AU Blom, PS Marcillo, OE AF Blom, Philip S. Marcillo, Omar E. TI An optimal parametrization framework for infrasonic tomography of the stratospheric winds using non-local sources SO GEOPHYSICAL JOURNAL INTERNATIONAL LA English DT Article DE Inverse theory; Wave propagation; Acoustic properties ID ATMOSPHERE RESEARCH SATELLITE; PROPAGATION; RADIOMETER; INTERFEROMETRY; RADAR AB A method is developed to apply acoustic tomography methods to a localized network of infrasound arrays with intention of monitoring the atmosphere state in the region around the network using non-local sources without requiring knowledge of the precise source location or non-local atmosphere state. Closely spaced arrays provide a means to estimate phase velocities of signals that can provide limiting bounds on certain characteristics of the atmosphere. Larger spacing between such clusters provide a means to estimate celerity from propagation times along multiple unique stratospherically or thermospherically ducted propagation paths and compute more precise estimates of the atmosphere state. In order to avoid the commonly encountered complex, multimodal distributions for parametric atmosphere descriptions and to maximize the computational efficiency of the method, an optimal parametrization framework is constructed. This framework identifies the ideal combination of parameters for tomography studies in specific regions of the atmosphere and statistical model selection analysis shows that high quality corrections to the middle atmosphere winds can be obtained using as few as three parameters. Comparison of the resulting estimates for synthetic data sets shows qualitative agreement between the middle atmosphere winds and those estimated from infrasonic traveltime observations. C1 [Blom, Philip S.; Marcillo, Omar E.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Blom, PS (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM pblom@lanl.gov FU Los Alamos Laboratory Directed Research and Development (LDRD) program FX The authors would like to acknowledge R. Whitaker and S. Arrowsmith for insightful discussion of the framework and D. Drob for discussion of atmospheric sounding capabilities. This research was funded by the Los Alamos Laboratory Directed Research and Development (LDRD) program. The NASA GEOS-5 atmospheric data analysis fields utilized here in conjunction with other data sources in the NRL G2S atmospheric specification were provided by the Global Modeling and Assimilation Office (GMAO) at NASA Goddard Space Flight Center through the online data portal in the NASA Center for Climate Simulation. The corresponding NOAA GFS analysis field also utilized G2S specifications, were obtained from NOAA's National Operational Model Archive and Distribution System (NOMADS), which is maintained at NOAA's National Climatic Data Center (NCDC). NR 42 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0956-540X EI 1365-246X J9 GEOPHYS J INT JI Geophys. J. Int. PD MAR PY 2017 VL 208 IS 3 BP 1557 EP 1566 DI 10.1093/gji/ggw449 PG 10 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EO6QZ UT WOS:000396818900021 ER PT J AU Vasco, DW Harness, P Pride, S Hoversten, M AF Vasco, D. W. Harness, Paul Pride, Steve Hoversten, Mike TI Estimating fluid-induced stress change from observed deformation SO GEOPHYSICAL JOURNAL INTERNATIONAL LA English DT Article DE Inverse theory; Satellite geodesy; Transient deformation; Radar interferometry; Geomechanics ID EARTHQUAKE FOCAL MECHANISMS; RESERVOIR COMPACTION; SURFACE DEFORMATION; SAR INTERFEROMETRY; VELOCITY STRUCTURE; INDUCED ANISOTROPY; TECTONIC STRESS; INVERSION; DIATOMITE; MODEL AB Observed deformation is sensitive to a changing stress field within the Earth. However, there are several impediments to a direct inversion of geodetic measurements for changes in stress. Estimating six independent components of stress change from a smaller number of displacement or strain components is inherently non-unique. The reliance upon surface measurements leads to a loss of resolution, due to the attenuation of higher spatial frequencies in the displacement field with distance from a source. We adopt a technique suited to the estimation of stress changes due to the injection and/or withdrawal of fluids at depth. In this approach the surface displacement data provides an estimate of the volume change responsible for the deformation, rather than stress changes themselves. The inversion for volume change is constrained by the fluid fluxes into and out of the reservoir. The distribution of volume change is used to calculate the displacements in the region above the reservoir. Estimates of stress change follow from differentiating the displacement field in conjunction with a geomechanical model of the overburden. We apply the technique to Interferometric Synthetic Aperture Radar (InSAR) observations gathered over a petroleum reservoir in the San Joaquin Valley of California. An analysis of the InSAR range changes reveals that the stress field in the overburden varies rapidly both in space and in time. The inferred stress variations are found to be compatible with the documented failure of a well in the field. C1 [Vasco, D. W.; Pride, Steve] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA. [Harness, Paul] Chevron North Amer Explorat & Prod, Bakersfield, CA 93311 USA. [Hoversten, Mike] Chevron Energy Technol Co, San Ramon, CA 94583 USA. RP Vasco, DW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA. EM dwvasco@lbl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division [DE-AC02-05-CH11231] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under contract number DE-AC02-05-CH11231. Work performed on the InSAR field data was supported by Chevron. Russ Ewy and James Baranowski deserve a special thank you for all of their help. NR 80 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0956-540X EI 1365-246X J9 GEOPHYS J INT JI Geophys. J. Int. PD MAR PY 2017 VL 208 IS 3 BP 1623 EP 1642 DI 10.1093/gji/ggw472 PG 20 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EO6QZ UT WOS:000396818900026 ER PT J AU Wan, WC Malamud, G Shimony, A Di Stefano, CA Trantham, MR Klein, SR Soltis, JD Shvarts, D Drake, RP Kuranz, CC AF Wan, W. C. Malamud, G. Shimony, A. Di Stefano, C. A. Trantham, M. R. Klein, S. R. Soltis, J. D. Shvarts, D. Drake, R. P. Kuranz, C. C. TI Impact of ablator thickness and laser drive duration on a platform for supersonic, shockwave-driven hydrodynamic instability experiments SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Hydrodynamic instabilities; Supersonic; Compressible; Reshock; Kelvin-Helmholtz ID KELVIN-HELMHOLTZ INSTABILITY AB We discuss changes to a target design that improved the quality and consistency of data obtained through a novel experimental platform that enables the study of hydrodynamic instabilities in a compressible regime. The experiment uses a laser to drive steady, supersonic shockwave over well-characterized initial perturbations. Early experiments were adversely affected by inadequate experimental timescales and, potentially, an unintended secondary shockwave. These issues were addressed by extending the 4x10(13) W/cm(2) laser pulse from 19 ns to 28 ns, and increasing the ablator thickness from 185 mu m to 500 mu m. We present data demonstrating the performance of the platform.(C) 2016 Elsevier B.V. All rights reserved. C1 [Wan, W. C.; Malamud, G.; Di Stefano, C. A.; Trantham, M. R.; Klein, S. R.; Soltis, J. D.; Shvarts, D.; Drake, R. P.; Kuranz, C. C.] Univ Michigan, Dept Climate & Space Sci & Engn, Ann Arbor, MI 48109 USA. [Malamud, G.; Shimony, A.; Shvarts, D.] Nucl Res Ctr, Dept Phys, Negev, Israel. [Shimony, A.; Shvarts, D.] Ben Gurion Univ Negev, Dept Phys, IL-84105 Beer Sheva, Israel. [Di Stefano, C. A.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Wan, WC (reprint author), Univ Michigan, Dept Climate & Space Sci & Engn, Ann Arbor, MI 48109 USA. EM wwan@umich.edu; guy.malamud@gmail.com FU U.S. DOE, through NNSA [DE-NA0002956 (SSAA), NA0002719 (NLUF)]; LLE [DE-NA0001944]; LLNL [B614207, DEAC52-07NA27344] FX This work was supported by the U.S. DOE, through NNSA grants DE-NA0002956 (SSAA) and DE-NA0002719 (NLUF), by the LLE under DE-NA0001944, and by the LLNL under subcontract B614207 to DEAC52-07NA27344. NR 25 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2017 VL 22 BP 6 EP 11 DI 10.1016/j.hedp.2016.12.001 PG 6 WC Physics, Fluids & Plasmas SC Physics GA EO9NU UT WOS:000397016200002 ER PT J AU Riley, NJ Lewis, SM Wisher, ML Kimmel, MW Struve, KW Porter, JL Bengtson, RD Ditmire, T AF Riley, N. J. Lewis, S. M. Wisher, M. L. Kimmel, M. W. Struve, K. W. Porter, J. L. Bengtson, R. D. Ditmire, T. TI Improved experimental resolution of the Vishniac overstability in scaled late-stage supernova remnants SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Hydrodynamics; Blast waves; Vishniac overstability; Magnetic fields ID RADIATIVE SHOCK-WAVES; INSTABILITY AB Radiative shocks and blast waves are important in many astrophysical contexts, such as supernova remnant formation, cosmic ray production, and gamma ray bursts. Structure formation on radiative blast wave fronts in late-stage supernova remnants is expected to play a role in star formation via seeding of the Jeans instability. The origin of these structures is believed to be an instability described theoretically by Vishniac [1], which has been subject to continued numerical and experimental study. We report here on a series of experiments designed to examine the effect of magnetic fields on the Vishniac overstability. Preliminary results suggest that a strong transverse magnetic field appears to shift the overstability to longer wavelengths, which may have implications for gravitational star formation models. We present unmagnetized results from an experiment in progress which decomposes the spatial structure of the blast wave for quantitative analysis of magnetic and radiative effects. (C) 2017 Elsevier B.V. All rights reserved. C1 [Riley, N. J.; Lewis, S. M.; Bengtson, R. D.; Ditmire, T.] Univ Texas Austin, Ctr High Energy Dens Sci, Austin, TX 78712 USA. [Wisher, M. L.; Kimmel, M. W.; Struve, K. W.; Porter, J. L.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Riley, NJ (reprint author), Univ Texas Austin, Ctr High Energy Dens Sci, Austin, TX 78712 USA. EM njr454@ph.utexas.edu FU Center for High Energy Density Science at the University of Texas at Austin under NNSA Cooperative [DE-NA0002008]; Sandia National Laboratories; Lockheed Martin Corporation FX This work was performed at the Center for High Energy Density Science at the University of Texas at Austin under NNSA Cooperative Agreement DE-NA0002008, and at Sandia National Laboratories. 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-AC0494AL85000. The data presented here is approved for unclassified unlimited release under R&A SAND2015-1517 T. We also gratefully acknowledge the support of the Jane and Mike Downer Endowed Presidential Fellowship in Memory of Glenn Bryant Focht, and of the Michiro Naito Endowed Fellowship in Physics. Special thanks to Dr. Hernan Quevedo for a number of very helpful comments. NR 27 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2017 VL 22 BP 64 EP 72 DI 10.1016/j.hedp.2017.02.001 PG 9 WC Physics, Fluids & Plasmas SC Physics GA EO9NU UT WOS:000397016200013 ER PT J AU Doughty, C Tsang, CF Rosberg, JE Juhlin, C Dobson, PF Birkholzer, JT AF Doughty, Christine Tsang, Chin-Fu Rosberg, Jan-Erik Juhlin, Christopher Dobson, Patrick F. Birkholzer, Jens T. TI Flowing fluid electrical conductivity logging of a deep borehole during and following drilling: estimation of transmissivity, water salinity and hydraulic head of conductive zones SO HYDROGEOLOGY JOURNAL LA English DT Article DE Hydraulic testing; Fractured rock; Hydraulic head; Well logging; Drilling ID PARAMETERS; LOGS; SITE AB Flowing fluid electrical conductivity (FFEC) logging is a hydrogeologic testing method that is usually conducted in an existing borehole. However, for the 2,500-m deep COSC-1 borehole, drilled at re, central Sweden, it was done within the drilling period during a scheduled 1-day break, thus having a negligible impact on the drilling schedule, yet providing important information on depths of hydraulically conductive zones and their transmissivities and salinities. This paper presents a reanalysis of this set of data together with a new FFEC logging data set obtained soon after drilling was completed, also over a period of 1 day, but with a different pumping rate and water-level drawdown. Their joint analysis not only results in better estimates of transmissivity and salinity in the conducting fractures intercepted by the borehole, but also yields the hydraulic head values of these fractures, an important piece of information for the understanding of hydraulic structure of the subsurface. Two additional FFEC logging tests were done about 1 year later, and are used to confirm and refine this analysis. Results show that from 250 to 2,000 m depths, there are seven distinct hydraulically conductive zones with different hydraulic heads and low transmissivity values. For the final test, conducted with a much smaller water-level drawdown, inflow ceased from some of the conductive zones, confirming that their hydraulic heads are below the hydraulic head measured in the wellbore under non-pumped conditions. The challenges accompanying 1-day FFEC logging are summarized, along with lessons learned in addressing them. C1 [Doughty, Christine; Tsang, Chin-Fu; Dobson, Patrick F.; Birkholzer, Jens T.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Tsang, Chin-Fu; Juhlin, Christopher] Uppsala Univ, Uppsala, Sweden. [Rosberg, Jan-Erik] Lund Univ, Lund, Sweden. RP Doughty, C (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM cadoughty@lbl.gov FU Used Fuel Disposition Campaign; Office of Nuclear Energy of the U.S. Department of Energy [DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory; Swedish Geological Survey (SGU) [1724]; International Continental Scientific Drilling Program (ICDP); Swedish Research Council [2013-94] FX The authors acknowledge support by the Used Fuel Disposition Campaign, Office of Nuclear Energy of the U.S. Department of Energy, under contract number DE-AC02-05CH11231 with Lawrence Berkeley National Laboratory, and by the Swedish Geological Survey (SGU), grant number 1724. The drilling of the COSC-1 borehole was financed by the International Continental Scientific Drilling Program (ICDP) and the Swedish Research Council (VR: Grant 2013-94). Special thanks to Per-Gunnar Alm and the logging crew from Lund University for conducting the field operation for the FFEC logging, and to Boris Faybishenko, John Williams, and Richard Bown for their insightful review comments. NR 17 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1431-2174 EI 1435-0157 J9 HYDROGEOL J JI Hydrogeol. J. PD MAR PY 2017 VL 25 IS 2 BP 501 EP 517 DI 10.1007/s10040-016-1497-5 PG 17 WC Geosciences, Multidisciplinary; Water Resources SC Geology; Water Resources GA EM0IF UT WOS:000395001300015 ER PT J AU Cheng, L Gauss, J Ruscic, B Armentrout, PB Stanton, JF AF Cheng, Lan Gauss, Juergen Ruscic, Branko Armentrout, Peter B. Stanton, John F. TI Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID GAS-PHASE THERMOCHEMISTRY; PRODUCT DECOMPOSITION APPROACH; AB-INITIO THERMOCHEMISTRY; GAUSSIAN-BASIS SETS; WAVE-FUNCTIONS; COMPUTATIONAL THERMOCHEMISTRY; PERTURBATION-THEORY; ELECTRON; ATOMS; 1ST AB Benchmark scalar-relativistic coupled-cluster calculations for dissociation energies of the 20 diatomic molecules containing 3d transition metals in the 3dMLBE20 database (J. Chem. Theory Comput. 2015, 11, 2036) are reported. Electron correlation and basis set effects are systematically studied. The agreement between theory and experiment is in general satisfactory. For a subset of 16 molecules, the standard deviation between computational and experimental values is 9 kJ/mol with the maximum deviation being 15 kJ/mol. The discrepancies between theory and experiment remain substantial (more than 20 kJ/mol) for VH, CrH, CoH, and FeH. To explore the source of the latter discrepancies, the analysis used to determine the experimental dissociation energies for VH and CrH is revisited. It is shown that, if improved values are used for the heterolytic C H dissociation energies of di- and trimethylamine involved in the experimental determination, the experimental values for the dissociation energies of VH and CrH are increased by 18 kJ/mol, such that D-0(VH) = 223 +/- 7 kJ/mol and D-0(CrH) = 204 +/- 7 kJ/mol (or D-e(VH) = 233 +/- 7 kJ/mol and D-e(CrH) = 214 +/- 7 kJ/mol). The new experimental values agree quite well with the calculated values, showing the consistency of the computation and the measured reaction thresholds. C1 [Cheng, Lan; Stanton, John F.] Univ Texas Austin, Inst Theoret Chem, Dept Chem, Austin, TX 78712 USA. [Cheng, Lan] Johns Hopkins Univ, Dept Chem, Charles & 34Th St, Baltimore, MD 21218 USA. [Gauss, Juergen] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany. [Ruscic, Branko] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ruscic, Branko] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Armentrout, Peter B.] Univ Utah, Dept Chem, 315 S 1400 E Room 2020, Salt Lake City, UT 84112 USA. RP Cheng, L; Stanton, JF (reprint author), Univ Texas Austin, Inst Theoret Chem, Dept Chem, Austin, TX 78712 USA.; Cheng, L (reprint author), Johns Hopkins Univ, Dept Chem, Charles & 34Th St, Baltimore, MD 21218 USA.; Gauss, J (reprint author), Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany.; Ruscic, B (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.; Ruscic, B (reprint author), Univ Chicago, Computat Inst, Chicago, IL 60637 USA.; Armentrout, PB (reprint author), Univ Utah, Dept Chem, 315 S 1400 E Room 2020, Salt Lake City, UT 84112 USA. EM lcheng24@jhu.edu; gauss@uni-mainz.de; ruscic@anl.gov; armnentrout@chem.utah.edu; jfstanton@mail.utexas.edu FU National Science Foundation [CHE-1361031, CHE-1359769]; Deutsche Forschungsgemeinschaft (DFG) [GA 370/6-1, 6-2]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-AC02-06CH11357] FX This work has been supported by National Science Foundation under Grant No. CHE-1361031 (L.C. and J.F.S.), the Deutsche Forschungsgemeinschaft (DFG Grant GA 370/6-1 and 6-2) (J.G.), the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract DE-AC02-06CH11357 (B.R), and National Science Foundation under Grant No. CHE-1359769 (P.B.A.). L.C. is grateful to Kirk Peterson (Washington State University) and David Dixon (University of Alabama) for sharing their CCSD(T)/awCVcoZ results prior to publication. NR 71 TC 1 Z9 1 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD MAR PY 2017 VL 13 IS 3 BP 1044 EP 1056 DI 10.1021/acs.jctc.6b00970 PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EO4BK UT WOS:000396638800010 PM 28080054 ER PT J AU Manzer, S Epifanovsky, E Krylov, AI Head-Gordon, M AF Manzer, Samuel Epifanovsky, Evgeny Krylov, Anna I. Head-Gordon, Martin TI A General Sparse Tensor Framework for Electronic Structure Theory SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID AB-INITIO; QUANTUM-CHEMISTRY; COUPLED-CLUSTER; WAVE-FUNCTIONS; BASIS-SETS; SCF METHOD; IMPLEMENTATION; APPROXIMATIONS; MOLECULES; INTEGRALS AB Linear-scaling algorithms must be developed in order to extend the domain of applicability of electronic structure theory to molecules of any desired size. However, the increasing complexity of modern linear-scaling methods makes code development and maintenance a significant challenge. A major contributor to this difficulty is the lack of robust software abstractions for handling block-sparse tensor operations. We therefore report the development of a highly efficient symbolic block-sparse tensor library in order to provide access to high-level software constructs to treat such problems. Our implementation supports arbitrary multidimensional sparsity in all input and output tensors. We avoid cumbersome machine-generated code by implementing all functionality as a high-level symbolic C++ language library performance for linear-scaling sparse tensor contractions. C1 [Manzer, Samuel; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. [Manzer, Samuel; Head-Gordon, Martin] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Epifanovsky, Evgeny] Q Chem Inc, 6601 Owens Dr,Suite 105, Pleasanton, CA 94588 USA. [Krylov, Anna I.] Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA. RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA.; Head-Gordon, M (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM mhg@cchem.berkeley.edu FU Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences; Q-Chem Inc. through an NIH [2 R44 GM096678-02]; MURI Grant [W911NF-14-1-0359] FX Initial support for this work was provided by the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences, with additional support from Q-Chem Inc. through an NIH Subcontract from Grant 2 R44 GM096678-02, and a subcontract from MURI Grant W911NF-14-1-0359. M.H.-G. and A.I.K. are part-owners of Q-Chem Inc. 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 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD MAR PY 2017 VL 13 IS 3 BP 1108 EP 1116 DI 10.1021/acs.jctc.6b00853 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EO4BK UT WOS:000396638800016 PM 28118011 ER PT J AU Hu, W Lin, L Banerjee, AS Vecharynski, E Yang, C AF Hu, Wei Lin, Lin Banerjee, Amartya S. Vecharynski, Eugene Yang, Chao TI Adaptively Compressed Exchange Operator for Large-Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on Silicene SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID HARTREE-FOCK EXCHANGE; EFFICIENT COMPUTATION; BLACK PHOSPHORUS; TRANSISTORS; GRAPHENE; MOBILITY; SURFACE; ENERGY; SPACE AB Density functional theory (DFT) calculations using hybrid exchange correlation functionals have been shown to provide an accurate description of the electronic structures of nanosystems. However, such calculations are often limited to small system sizes due to the high computational cost associated with the construction and application of the Hartree Fock (HF) exchange operator. In this paper, we demonstrate that the recently developed adaptively compressed exchange (ACE) operator formulation [J. Chem. Theory Comput. 2016, 12, 2242-2249] can enable hybrid functional DFT calculations for nanosystems with thousands of atoms. The cost of constructing the ACE operator is the same as that of applying the exchange operator to the occupied orbitals once, while the cost of applying the Hamiltonian operator with a hybrid functional (after construction of the ACE operator) is only marginally higher than that associated with applying a Hamiltonian constructed from local and semilocal exchange correlation functionals. Therefore, this new development significantly lowers the computational barrier for using hybrid functionals in large-scale DFT calculations. We demonstrate that a parallel planewave implementation of this method can be used to compute the ground-state electronic structure of a 1000-atom bulk silicon system in less than 30 wall clock minutes and that this method scales beyond 8000 computational cores for a bulk silicon system containing about 4000 atoms. The efficiency of the present methodology in treating large systems enables us to investigate adsorption properties of water molecules on Ag-supported two-dimensional silicene. Our computational results show that water monomer, dimer, and trimer configurations exhibit distinct adsorption behaviors on silicene. In particular, the presence of additional water molecules in the dimer and trimer configurations induces a transition from physisorption to chemisorption, followed by dissociation on Ag-supported silicene. This is caused by the enhanced effect of hydrogen bonds on charge transfer and proton transfer processes. Such a hydrogen bond autocatalytic effect is expected to have broad applications for silicene as an efficient surface catalyst for oxygen reduction reactions and water dissociation. C1 [Hu, Wei; Lin, Lin; Banerjee, Amartya S.; Vecharynski, Eugene; Yang, Chao] Lawrence Berkeley Natl Lab Berkeley, Computat Res Div, Berkeley, CA 94720 USA. [Lin, Lin] Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA. RP Hu, W; Lin, L; Banerjee, AS; Vecharynski, E; Yang, C (reprint author), Lawrence Berkeley Natl Lab Berkeley, Computat Res Div, Berkeley, CA 94720 USA.; Lin, L (reprint author), Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA. EM whu@lbl.gov; linlin@math.berkeley.edu; asb@lbl.gov; evecharynski@lbl.gov; cyang@lbl.gov OI Hu, Wei/0000-0001-9629-2121 FU Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences; Center for Applied Mathematics for Energy Research Applications (CAMERA) FX This work was partly supported by the Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences (W.H., L.L., A.S.B., E.V., and C.Y.), and by the Center for Applied Mathematics for Energy Research Applications (CAMERA), which is a partnership between Basic Energy Sciences and Advanced Scientific Computing Research at the U.S Department of Energy (L.L. and C.Y.). The authors thank the National Energy Research Scientific Computing (NERSC) center for making computational resources available to them. We would like to thank Dr. Mathias Jacquelin (Lawrence Berkeley National Laboratory) and Dr. Meiyue Shao (Lawrence Berkeley National Laboratory) for informative discussions and suggestions which helped in improving our presentation of this work. NR 72 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD MAR PY 2017 VL 13 IS 3 BP 1188 EP 1198 DI 10.1021/acs.jctc.6b01184 PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EO4BK UT WOS:000396638800022 PM 28177229 ER PT J AU Weijer, W Veneziani, M Stoessel, A Hecht, MW Jeffery, N Jonko, A Hodos, T Wang, HL AF Weijer, Wilbert Veneziani, Milena Stoessel, Achim Hecht, Matthew W. Jeffery, Nicole Jonko, Alexandra Hodos, Travis Wang, Hailong TI Local Atmospheric Response to an Open-Ocean Polynya in a High-Resolution Climate Model SO JOURNAL OF CLIMATE LA English DT Article ID SEA-ICE ZONE; SOUTHERN-OCEAN; WEDDELL POLYNYA; DEEP CONVECTION; ANTARCTICA; SIMULATION; CLOUDS; PHASE; HEAT AB In this paper the atmospheric response to an open-ocean polynya in the Southern Ocean is studied by analyzing the results from an atmospheric and oceanic synoptic-scale resolving Community Earth System Model (CESM) simulation. While coarser-resolution versions of CESM generally do not produce open-ocean polynyas in the Southern Ocean, they do emerge and disappear on interannual time scales in the synoptic-scale simulation. This provides an ideal opportunity to study the polynya's impact on the overlying and surrounding atmosphere. This has been pursued here by investigating the seasonal cycle of differences of surface and air-column variables between polynya and nonpolynya years. The results indicate significant local impacts on turbulent heat fluxes, precipitation, cloud characteristics, and radiative fluxes. In particular, it is found that clouds over polynyas are optically thicker and higher than clouds over sea ice during nonpolynya years. Although the lower albedo of polynyas significantly increases the net shortwave absorption, the enhanced cloud brightness tempers this increase by almost 50%. Also, in this model, enhanced longwave radiation emitted from the warmer surface of polynyas is balanced by stronger downwelling fluxes from the thicker cloud deck. Impacts are found to be sensitive to the synoptic wind direction. The strongest regional impacts are found when northeasterly winds cross the polynya and interact with katabatic winds. Surface air pressure anomalies over the polynya are only found to be significant when cold, dry air masses strike over the polynya (i.e., in the case of southerly winds). C1 [Weijer, Wilbert; Veneziani, Milena; Hecht, Matthew W.; Jeffery, Nicole; Jonko, Alexandra] Los Alamos Natl Lab, Los Alamos, Mexico. [Stoessel, Achim] Texas A&M Univ, College Stn, TX 77843 USA. [Hodos, Travis] US Air Force Acad, Colorado Springs, CO USA. [Wang, Hailong] Pacific NorthWest Natl Lab, Richland, WA USA. RP Weijer, W (reprint author), Los Alamos Natl Lab, Los Alamos, Mexico. EM wilbert@lanl.gov FU Regional and Global Climate Modeling program of the U.S. Department of Energy Office of Science; U.S. Department of Energy [DE-AC52-06NA25396]; DOE [DE-AC05-76RLO1830] FX This research was supported by the Regional and Global Climate Modeling program of the U.S. Department of Energy Office of Science, as a contribution to the HiLAT Project. 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 under Contract DE-AC52-06NA25396. The Pacific Northwest National Laboratory (PNNL) is operated for DOE by Battelle Memorial Institute under Contract DE-AC05-76RLO1830. The authors thank Phil Rasch (PNNL) for useful comments. We thank J. Small (NCAR) and his colleagues for generously making this model output available through the Earth System Grid (www.earthsystemgrid.org). NR 53 TC 0 Z9 0 U1 0 U2 0 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD MAR PY 2017 VL 30 IS 5 BP 1629 EP 1641 DI 10.1175/JCLI-D-16-0120.1 PG 13 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EM8CP UT WOS:000395539100005 ER PT J AU Spenko, M Buerger, S Iagnemma, K AF Spenko, Matthew Buerger, Steve Iagnemma, Karl TI Untitled SO JOURNAL OF FIELD ROBOTICS LA English DT Editorial Material AB The Defense Advanced Research Projects Agency (DARPA) Robotics Challenge (DRC) Finals were held on June 5-6, 2015, at the Fairplex in Pomona, California, United States. The competition began in October of 2012 with the goal of developing robots capable of performing complex tasks in crowded, human-engineered settings. Over the next 33 months, teams faced two midterm reviews on their way to the Finals. In the end, 25 teams from across the world, including USA, Germany, Hong Kong, Japan, China, South Korea, and Italy competed in the finals, 19 of which scored at least one point. C1 [Spenko, Matthew] IIT, Chicago, IL 60616 USA. [Buerger, Steve] Sandia Natl Labs, Livermore, CA 94550 USA. [Iagnemma, Karl] MIT, Cambridge, MA 02139 USA. RP Spenko, M (reprint author), IIT, Chicago, IL 60616 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1556-4959 EI 1556-4967 J9 J FIELD ROBOT JI J. Field Robot. PD MAR PY 2017 VL 34 IS 2 BP 227 EP 228 DI 10.1002/rob.21711 PG 2 WC Robotics SC Robotics GA EL5CY UT WOS:000394640400001 ER PT J AU Blake, TA Flaud, JM Lafferty, WJ AF Blake, T. A. Flaud, J. -M. Lafferty, W. J. TI First analysis of the rotationally-resolved nu(2) and 2 nu(2)-nu(2) bands of sulfur dioxide, (SO2)-S-33-O-16 SO JOURNAL OF MOLECULAR SPECTROSCOPY LA English DT Article DE Sulfur dioxide; Sulfur-33 isotope; High resolution Fourier transform infrared spectroscopy; Ro-vibrational constants ID HIGH-RESOLUTION ANALYSIS; LINE-INTENSITIES; SO2; (SO2)-S-32-O-18; SPECTROSCOPY; SPECTRUM; STATES; REANALYSIS AB A Fourier transform spectrum of sulfur dioxide (SO2)-S-33-O-16 has been recorded in the 18.3 mu m spectral region at a resolution of 0.002 cm(-1) using a Bruker IFS 125HR spectrometer leading to the observation of the v(2) and 2v(2)-v(2) vibrational bands of the (SO2)-S-33-O-16 molecule. The corresponding upper state ro-vibrational levels were fit using Watson-type Hamiltonians. In this way it was possible to reproduce the upper state rovibrational levels to within the experimental uncertainty; i.e., similar to 0.20 x 10(-3) cm(-1). Very accurate rotational and centrifugal distortion constants were derived from the fit together with the following band centers: v(0) (v(2)) = 515.659089(50) cm(-1,) v(0)(2v(2)) = 1030.697723(20) cm(-1). (C) 2017 Elsevier Inc. All rights reserved. C1 [Blake, T. A.] Pacific Northwest Natl Lab, POB 999,Mail Stop K4-13, Richland, WA 99352 USA. [Flaud, J. -M.] Univ Paris Est Creteil & Paris Diderot, UMR CNRS 7583, LISA, Inst Pierre Simon Laplace, 61 Ave Gen Gaulle, F-94010 Creteil, France. [Lafferty, W. J.] NIST, Sensor Sci Div, Gaithersburg, MD 20899 USA. RP Blake, TA (reprint author), Pacific Northwest Natl Lab, POB 999,Mail Stop K4-13, Richland, WA 99352 USA. EM ta.blake@pnnl.gov FU United States Department of Energy [DE-AC05-76RLO 1830]; PNNL's Laboratory Directed Research and Development program; Sensor Science Division FX One of authors (JMF) thanks the Sensor Science Division for support during a stay at NIST. The infrared spectra were recorded at the Pacific Northwest National Laboratory (PNNL). PNNL is operated for the United States Department of Energy by the Battelle Memorial Institute under contract DE-AC05-76RLO 1830. Funding for recording the spectra was provided by PNNL's Laboratory Directed Research and Development program. TAB would like to thank Dr. James Moran for this support. NR 28 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 0022-2852 EI 1096-083X J9 J MOL SPECTROSC JI J. Mol. Spectrosc. PD MAR PY 2017 VL 333 BP 19 EP 22 DI 10.1016/j.jms.2016.12.011 PG 4 WC Physics, Atomic, Molecular & Chemical; Spectroscopy SC Physics; Spectroscopy GA EO8UH UT WOS:000396965500003 ER PT J AU Xiong, LH Guo, FM Wang, XD Cao, QP Zhang, DX Ren, Y Jiang, JZ AF Xiong, L. H. Guo, F. M. Wang, X. D. Cao, Q. P. Zhang, D. X. Ren, Y. Jiang, J. Z. TI Structural evolution and dynamical properties of Al2Ag and Al2Cu liquids studied by experiments and ab initio molecular dynamics simulations SO JOURNAL OF NON-CRYSTALLINE SOLIDS LA English DT Article DE Structural evolution; Dynamical properties; Al2Ag and Al2Cu liquid alloys; X-ray diffraction; Ab initio molecular dynamics ID AL-CU ALLOYS; ALUMINUM; METALS; GROWTH; FIELD; AG AB The structural evolution and dynamical properties of Al2Ag and Al2Cu liquids have been investigated in the temperature range of 943-1153 K by synchrotron X-ray diffraction and ab initio molecular dynamics simulations. It is demonstrated that the local atomic packing of AI(2)Ag liquid has lower ordering than the Al2Cu liquid, in which Al and Ag atoms are more randomly distributed while Al and Cu atoms tend to form pairs. With decreasing temperature, the bond-angle distributions of Ag Ag Ag and Ag Al Ag triplets shift to 60, indicating that the local ordering transforms from the icosahedron-like to the hexagonal close-packed structure, while the Cu Cu Cu and Cu Al Cu triplets have the similar angles to those in the crystalline AI(2)Cu compound. These are consistent with the major Voronoi polyhedrons in both liquids. The dynamic results reveal that Al and Ag atoms diffuse much easier in the AI(2)Ag liquid than Al and Cu in the Al2Cu liquid, making Al and Ag atoms more randomly distributed and thus reducing the local ordering in the AI(2)Ag liquid. (C) 2016 Elsevier B.V. All rights reserved. C1 [Xiong, L. H.; Wang, X. D.; Cao, Q. P.; Jiang, J. Z.] Zhejiang Univ, Sch Mat Sci & Engn, Int Ctr New Struct Mat ICNSM, State Key Lab Silicon Mat,Lab New Struct Mat, Hangzhou 310027, Zhejiang, Peoples R China. [Guo, F. M.; Ren, Y.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Zhang, D. X.] Zhejiang Univ, State Key Lab Modern Opt Instrumentat, Hangzhou 310027, Zhejiang, Peoples R China. RP Wang, XD; Jiang, JZ (reprint author), Zhejiang Univ, Sch Mat Sci & Engn, Int Ctr New Struct Mat ICNSM, State Key Lab Silicon Mat,Lab New Struct Mat, Hangzhou 310027, Zhejiang, Peoples R China. EM wangxd@zju.edu.cn; jiangjz@zju.edu.cn FU National Natural Science Foundation of China [51371157, U1432105, U1432110, U1532115, 51671170, 51671169]; Natural Science Foundation of Zhejiang Province [Z1110196, Y4110192]; Fundamental Research Funds for the Central Universities FX Financial supports from the National Natural Science Foundation of China (51371157, U1432105, U1432110, U1532115, 51671170 and 51671169), Natural Science Foundation of Zhejiang Province (grants Z1110196 and Y4110192), and the Fundamental Research Funds for the Central Universities are gratefully acknowledged. The computer resources at National Supercomputer Center in Tianjin and Guangzhou are also gratefully acknowledged. NR 39 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3093 EI 1873-4812 J9 J NON-CRYST SOLIDS JI J. Non-Cryst. Solids PD MAR 1 PY 2017 VL 459 BP 160 EP 168 DI 10.1016/j.jnoncrysol.2016.12.036 PG 9 WC Materials Science, Ceramics; Materials Science, Multidisciplinary SC Materials Science GA EM9CH UT WOS:000395608200024 ER PT J AU Rasouli, S Godoy, RAO Yang, Z Gummalla, M Ball, SC Myers, D Ferreira, PJ AF Rasouli, S. Godoy, R. A. Ortiz Yang, Z. Gummalla, M. Ball, S. C. Myers, D. Ferreira, P. J. TI Surface area loss mechanisms of Pt3Co nanocatalysts in proton exchange membrane fuel cells SO JOURNAL OF POWER SOURCES LA English DT Article DE Fuel cell; Degradation; Pt alloys; Surface area loss ID OXYGEN REDUCTION; CATALYST DEGRADATION; SUPPORTED PLATINUM; PHOSPHORIC-ACID; ALLOY; CATHODE; ELECTROCATALYSTS; NANOPARTICLES; DURABILITY; INSTABILITY AB Pt3Co catalyst nanoparticles of 4.9 nm size present on the cathode side of a PEMFC membrane-electrode assembly (MEA) were analyzed by transmission electron microscopy after 10 K voltage cycles under different operating conditions. The operating conditions include baseline (0.4-0.95 V, 80 degrees C, 100% Relative Humidity (RH)), high potential (0.4-1.05 V, 80 degrees C, 100% RH), high temperature (0.4-0.95 V, 90 degrees C, 100% RH), and low humidity (0.4-0.95 V, 80 degrees C, 30% RH). Particle growth and particle loss to the membrane is more severe in the high potential sample than in the high temperature and baseline MEAs, while no significant particle growth and particle precipitation in the membrane can be observed in the low humidity sample. Particles with different morphologies were seen in the cathode including: 1 Spherical individual particles resulting from modified electro-chemical Ostwald ripening and 2-aggregated and coalesced particles resulting from either necking of two or more particles or preferential deposition of Pt between particles with consequent bridging. The difference in the composition of these morphologies results in composition variations through the cathode from cathode/diffusion media (DM) to the cathode/membrane interface. (C) 2017 Elsevier B.V. All rights reserved. C1 [Rasouli, S.; Godoy, R. A. Ortiz; Ferreira, P. J.] Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. [Yang, Z.; Gummalla, M.] United Technol Res Ctr, E Hartford, CT USA. [Ball, S. C.] Johnson Matthey Technol Ctr, Reading RG4 9NH, Berks, England. [Myers, D.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Ferreira, PJ (reprint author), Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. EM ferreira@mail.utexas.edu FU Fuel Cell Technologies Office of the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy; Argonne is a DOE, Office of Science Laboratory [DE-AC02-06CH11357] FX The authors thank Dwight Romanovicz, Ryann Rupp, and Andres Godoy from UT-Austin for preparing the microtomed MEA samples for TEM cross-section observation. The authors would also like to thank Brian Theobald, Elvis Christian, and the Analytical Team at the Johnson Matthey Technology Centre for preparation and initial characterization of catalyst materials. The authors wish to thank the Analytical Chemistry Laboratory and Dr. Yifen Tsai at Argonne National Laboratory for the ICP-MS analyses. This work was supported by the Fuel Cell Technologies Office of the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy. Dr. Nancy Garland was the DOE technology development manager for this work. Argonne is a DOE, Office of Science Laboratory operated under Contract No. DE-AC02-06CH11357 by UChicago, Argonne, LLC. NR 32 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 MAR 1 PY 2017 VL 343 BP 571 EP 579 DI 10.1016/j.jpowsour.2017.01.058 PG 9 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA EM3JO UT WOS:000395211200064 ER PT J AU Taupin, V Gbemou, K Fressengeas, C Capolungo, L AF Taupin, V. Gbemou, K. Fressengeas, C. Capolungo, L. TI Nonlocal elasticity tensors in dislocation and disclination cores SO JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS LA English DT Article ID NUMERICAL SPECTRAL APPROACH; MOLECULAR-DYNAMICS; ANISOTROPIC ELASTICITY; NANOCRYSTALLINE COPPER; ATOMISTIC SIMULATIONS; BOUNDARY MIGRATION; FIELD DISLOCATION; DEFORMATION; INTERFACES; STRESS AB Nonlocal elastic constitutive laws are introduced for crystals containing defects such as dislocations and disclinations. In addition to pointwise elastic moduli tensors adequately reflecting the elastic response of defect-free regions by relating stresses to strains and couple stresses to curvatures, elastic cross-moduli tensors relating strains to couple-stresses and curvatures to stresses within convolution integrals are derived from a nonlocal analysis of strains and curvatures in the defects cores. Sufficient conditions are derived for positive definiteness of the resulting free energy, and stability of elastic solutions is ensured. The elastic stress/couple stress fields associated with prescribed dislocation/disclination density distributions and solving the momentum and moment of momentum balance equations in periodic media are determined by using a Fast Fourier Transform spectral method. The convoluted cross moduli bring the following results: (i) Nonlocal stresses and couple stresses oppose their local counterparts in the defects core regions, playing the role of restoring forces and possibly ensuring spatio-temporal stability of the simulated defects, (ii) The couple stress fields are strongly affected by nonlocality. Such effects favor the stability of the simulated grain boundaries and allow investigating their elastic interactions with extrinsic defects, (iii) Driving forces inducing grain growth or refinement derive from the self-stress and couple stress fields of grain boundaries in nanocrystalline configurations. C1 [Taupin, V.; Gbemou, K.; Fressengeas, C.] Univ Lorraine, CNRS, Lab Etud Microstruct & Mecan Mat, F-57045 Metz, France. [Capolungo, L.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87544 USA. RP Taupin, V (reprint author), Univ Lorraine, CNRS, Lab Etud Microstruct & Mecan Mat, F-57045 Metz, France. EM vincent.taupin@univ-lorraine.fr FU French State through the National Research Agency under the program Investment [ANR-11-LABX-0008-01]; Region Lorraine; office of Basic Energy Science Project [E401] FX V. Taupin and C. Fressengeas would like to acknowledge the help of A. Villani, S. Berbenni and K.S. Djaka in the computational and numerical developments, and support 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 Region Lorraine. L. Capolungo wishes to thank the office of Basic Energy Science Project E401 for its support. NR 59 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 0022-5096 EI 1873-4782 J9 J MECH PHYS SOLIDS JI J. Mech. Phys. Solids PD MAR PY 2017 VL 100 BP 62 EP 84 DI 10.1016/j.jmps.2017.01.003 PG 23 WC Materials Science, Multidisciplinary; Mechanics; Physics, Condensed Matter SC Materials Science; Mechanics; Physics GA EO8XQ UT WOS:000396974200005 ER PT J AU Jin, CR Davoodabadi, A Li, JL Wang, YL Singler, T AF Jin, Congrui Davoodabadi, Ali Li, Jianlin Wang, Yanli Singler, Timothy TI Spherical indentation of a freestanding circular membrane revisited: Analytical solutions and experiments SO JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS LA English DT Article DE Membrane; Thin film; Spherical indentation; Analytical solution; Experiments ID THIN-FILMS; ELASTIC PROPERTIES; METHODOLOGY; MONOLAYER; STRENGTH; GRAPHENE; POINT; PUNCH AB Due to the development of novel micro-fabrication techniques to produce ultra-thin materials and increasing interest in thin biological membranes, in recent years, the mechanical characterization of thin films has received a significant amount of attention. To provide a more accurate solution for the relationship among contact radius, load and deflection, the fundamental and widely applicable problem of spherical indentation of a freestanding circular membrane have been revisited. The work presented here significantly extends the previous contributions by providing an exact analytical solution to the governing equations of Fiippl Hecky membrane indented by a frictionless spherical indenter. In this study, experiments of spherical indentation has been performed, and the exact analytical solution presented in this paper is compared against experimental data from existing literature as well as our own experimental results. C1 [Jin, Congrui; Davoodabadi, Ali; Singler, Timothy] SUNY Binghamton, Dept Mech Engn, Binghamton, NY 13902 USA. [Li, Jianlin] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. [Wang, Yanli] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, IN 37831 USA. RP Jin, CR (reprint author), SUNY Binghamton, Dept Mech Engn, Binghamton, NY 13902 USA. EM cjin@binghamton.edu FU Department of Mechanical Engineering at the State University of New York at Binghamton; US-China CERC-CVC [DE-PI0000012]; U. S. Department of Energy [DE-AC05-00OR22725] FX C. Jin thanks the start-up funds provided by the Department of Mechanical Engineering at the State University of New York at Binghamton. J. Li thanks the funding support from the US-China CERC-CVC under the Award Number DE-PI0000012 and the experiments were conducted at Oak Ridge National Laboratory, managed by UT Battelle, LLC, for the U. S. Department of Energy under contract DE-AC05-00OR22725. NR 35 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 0022-5096 EI 1873-4782 J9 J MECH PHYS SOLIDS JI J. Mech. Phys. Solids PD MAR PY 2017 VL 100 BP 85 EP 102 DI 10.1016/j.jmps.2017.01.005 PG 18 WC Materials Science, Multidisciplinary; Mechanics; Physics, Condensed Matter SC Materials Science; Mechanics; Physics GA EO8XQ UT WOS:000396974200006 ER PT J AU Wong, RKW Storlie, CB Lee, TCM AF Wong, Raymond K. W. Storlie, Curtis B. Lee, Thomas C. M. TI A frequentist approach to computer model calibration SO JOURNAL OF THE ROYAL STATISTICAL SOCIETY SERIES B-STATISTICAL METHODOLOGY LA English DT Article DE Bootstrap; Inverse problem; Model misspecification; Semiparametric modelling; Surrogate model; Uncertainty analysis ID BOOTSTRAP CONFIDENCE-INTERVALS; NONPARAMETRIC REGRESSION; GLOBAL OPTIMIZATION; CARBON CAPTURE; PREDICTION; CODES; VALIDATION AB The paper considers the computer model calibration problem and provides a general frequentist solution. Under the framework proposed, the data model is semiparametric with a non-parametric discrepancy function which accounts for any discrepancy between physical reality and the computer model. In an attempt to solve a fundamentally important (but often ignored) identifiability issue between the computer model parameters and the discrepancy function, the paper proposes a new and identifiable parameterization of the calibration problem. It also develops a two-step procedure for estimating all the relevant quantities under the new parameterization. This estimation procedure is shown to enjoy excellent rates of convergence and can be straightforwardly implemented with existing software. For uncertainty quantification, bootstrapping is adopted to construct confidence regions for the quantities of interest. The practical performance of the methodology is illustrated through simulation examples and an application to a computational fluid dynamics model. C1 [Wong, Raymond K. W.] Iowa State Univ, Ames, IA USA. [Storlie, Curtis B.] Los Alamos Natl Lab, Los Alamos, NM USA. [Lee, Thomas C. M.] Univ Calif Davis, Davis, CA 95616 USA. RP Lee, TCM (reprint author), Univ Calif Davis, Dept Stat, One Shields Ave, Davis, CA 95616 USA. EM tcmlee@ucdavis.edu FU Department of Energy through the carbon capture simulation initiative; agency of the US Government FX Partial support for this work was provided by the Department of Energy through the carbon capture simulation initiative. The authors are very grateful to Larry Shadle and Jim Fisher at the National Energy Technology Laboratory for providing the experimental data from the carbon capture unit and to Canhai Lai, Zhijie Xu, Wenxiao Pan and Xin Sun at Pacific Northwest Laboratory for providing the MFIX runs.; This report was prepared as an account of work sponsored by an agency of the US Government. Neither the US Government nor any agency thereof, 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 favouring by the US Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the US Government or any agency thereof. NR 32 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1369-7412 EI 1467-9868 J9 J R STAT SOC B JI J. R. Stat. Soc. Ser. B-Stat. Methodol. PD MAR PY 2017 VL 79 IS 2 BP 635 EP 648 PG 14 WC Statistics & Probability SC Mathematics GA EL9AE UT WOS:000394910700014 ER PT J AU Mineart, KP Dickerson, JD Love, DM Lee, B Zuo, XB Spontak, RJ AF Mineart, Kenneth P. Dickerson, Joshua D. Love, Dillon M. Lee, Byeongdu Zuo, Xiaobing Spontak, Richard J. TI Hydrothermal Conditioning of Physical Hydrogels Prepared from a Midblock-Sulfonated Multiblock Copolymer SO MACROMOLECULAR RAPID COMMUNICATIONS LA English DT Article DE block ionomer; hydrothermal conditioning; multiblock copolymer; physical hydrogel; thermoplastic elastomer ID MECHANICAL-PROPERTIES; TRIBLOCK COPOLYMERS; BLOCK-COPOLYMERS; PHASE-BEHAVIOR; MEMBRANE APPLICATIONS; IONOMERS; POLYMER; GELS; POLYAMPHOLYTE AB Since nanostructured amphiphilic macromolecules capable of affording high ion and water transport are becoming increasingly important in a wide range of contemporary energy and environmental technologies, the swelling kinetics and temperature dependence of water uptake are investigated in a series of midblock-sulfonated thermoplastic elastomers. Upon self-assembly, these materials maintain a stable hydrogel network in the presence of a polar liquid. In this study, real-time water-sorption kinetics in copolymer films prepared by different casting solvents are elucidated by synchrotron small-angle X-ray scattering and gravimetric measurements, which directly correlate nanostructural changes with macroscopic swelling to establish fundamental structure-property behavior. By monitoring the equilibrium swelling capacity of these materials over a range of temperatures, an unexpected transition in the vicinity of 50 degrees C has been discovered. Depending on copolymer morphology and degree of sulfonation, hydrothermal conditioning of specimens to temperatures above this transition permits retention of superabsorbent swelling at ambient temperature. C1 [Mineart, Kenneth P.; Love, Dillon M.; Spontak, Richard J.] North Carolina State Univ, Dept Chem & Biomol Engn, Box 8204, Raleigh, NC 27695 USA. [Dickerson, Joshua D.; Spontak, Richard J.] North Carolina State Univ, Dept Mat Sci & Engn, Box 8204, Raleigh, NC 27695 USA. [Lee, Byeongdu; Zuo, Xiaobing] Argonne Natl Lab, Adv Photon Source, X ray Sci Div, Argonne, IL 60439 USA. [Mineart, Kenneth P.] Natl Inst Stand & Technol, Mat Sci & Engn Div, Gaithersburg, MD 20899 USA. [Love, Dillon M.] Univ Colorado, Dept Chem & Biol Engn, Boulder, CO 80309 USA. RP Spontak, RJ (reprint author), North Carolina State Univ, Dept Chem & Biomol Engn, Box 8204, Raleigh, NC 27695 USA.; Spontak, RJ (reprint author), North Carolina State Univ, Dept Mat Sci & Engn, Box 8204, Raleigh, NC 27695 USA. EM Rich_Spontak@ncsu.edu OI Mineart, Kenneth/0000-0003-2374-4670 FU Nonwovens Institute at NC State University; MANN+HUMMEL GmbH; NC State Office of Undergraduate Research; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This work was supported by the Nonwovens Institute at NC State University, as well as MANN+HUMMEL GmbH and the NC State Office of Undergraduate Research. 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. NR 33 TC 0 Z9 0 U1 0 U2 0 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1022-1336 EI 1521-3927 J9 MACROMOL RAPID COMM JI Macromol. Rapid Commun. PD MAR PY 2017 VL 38 IS 5 AR 1600666 DI 10.1002/marc.201600666 PG 6 WC Polymer Science SC Polymer Science GA EM6BP UT WOS:000395398100003 ER PT J AU Hampton-Marcell, JT Lopez, JV Gilbert, JA AF Hampton-Marcell, Jarrad T. Lopez, Jose V. Gilbert, Jack A. TI The human microbiome: an emerging tool in forensics SO MICROBIAL BIOTECHNOLOGY LA English DT Editorial Material ID PHONES; HOST C1 Dept Environm Biotechnol, Helmholtz Ctr Environm Res UFZ, Leipzig, Germany. [Hampton-Marcell, Jarrad T.; Gilbert, Jack A.] Argonne Natl Lab, Biosci Div, Lemont, IL 60443 USA. [Hampton-Marcell, Jarrad T.] Univ Illinois, Dept Biol Sci, Chicago, IL 60607 USA. [Hampton-Marcell, Jarrad T.; Gilbert, Jack A.] Univ Chicago, Microbiome Ctr, Chicago, IL 60637 USA. [Lopez, Jose V.] Nova Southeastern Univ, Dept Biol Sci, Ft Lauderdale, FL 33314 USA. [Gilbert, Jack A.] Univ Chicago, Dept Surg, 5841 S Maryland Ave, Chicago, IL 60637 USA. RP Hampton-Marcell, JT (reprint author), Argonne Natl Lab, Biosci Div, Lemont, IL 60443 USA.; Hampton-Marcell, JT (reprint author), Univ Illinois, Dept Biol Sci, Chicago, IL 60607 USA.; Hampton-Marcell, JT (reprint author), Univ Chicago, Microbiome Ctr, Chicago, IL 60637 USA. NR 19 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1751-7915 J9 MICROB BIOTECHNOL JI Microb. Biotechnol. PD MAR PY 2017 VL 10 IS 2 BP 228 EP 230 DI 10.1111/1751-7915.12699 PG 3 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA EM0LK UT WOS:000395009600002 PM 28244273 ER PT J AU McLerran, L Skokov, V AF McLerran, Larry Skokov, Vladimir TI Odd azimuthal anisotropy of the Glasma for pA scattering SO NUCLEAR PHYSICS A LA English DT Article DE Azimuthal anisotropy in pp and pA collisions; Glasma; CGC ID GLUON PRODUCTION; COLLISIONS; CONDENSATE AB In this paper we analytically extract the odd azimuthal anisotropy in the Classical Yang Mills equations for the Glasma for pA collisions. We compute the first non-trivial term in the expansion of the proton sources of color charge. The computation is valid in the limit of a large nucleus when the produced particle momenta are larger than the saturation momentum of the proton. (C) 2017 Elsevier B.V. All rights reserved. C1 [McLerran, Larry] Univ Washington, Inst Nucl Theory, Box 351550, Seattle, WA 98195 USA. [McLerran, Larry] Cent China Normal Univ, Wuhan, Peoples R China. [Skokov, Vladimir] RIKEN, BNL, Upton, NY 11973 USA. RP Skokov, V (reprint author), RIKEN, BNL, Upton, NY 11973 USA. EM v.skokov@gsi.de FU U.S. Department of Energy [DE-SC0012704, DE-FG02-00ER41132] FX We thank A. Bzdak for sharing his puzzle on the two-dimensional Fourier transformation, odd harmonics, and necessity to include the time-dependence. We thank A. Dumitru, M. Sievert, H.-U. Yee, and especially A. Kovner, M. Lublinsky and R. Venugopalan for useful discussions. L. McLerran was supported under U.S. Department of Energy contract number Contract No. DE-SC0012704 at Brookhaven National Laboratory, and grant number grant No. DE-FG02-00ER41132 at Institute for Nuclear Theory. NR 28 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9474 EI 1873-1554 J9 NUCL PHYS A JI Nucl. Phys. A PD MAR PY 2017 VL 959 BP 83 EP 101 DI 10.1016/j.nuclphysa.2016.12.011 PG 19 WC Physics, Nuclear SC Physics GA EM3JQ UT WOS:000395211400006 ER PT J AU Lieberman, HR Kellogg, MD Fulgoni, VL Agarwal, S AF Lieberman, Harris R. Kellogg, Mark D. Fulgoni, Victor L., III Agarwal, Sanjiv TI Moderate doses of commercial preparations of Ginkgo biloba do not alter markers of liver function but moderate alcohol intake does: A new approach to identify and quantify biomarkers of 'adverse effects' of dietary supplements SO REGULATORY TOXICOLOGY AND PHARMACOLOGY LA English DT Article DE NHANES; Alanine aminotransferase; Aspartate aminotransferase; Gamma glutamyl transferase; Lactate dehydrogenase; Bilirubin ID EXTRACT EGB 761(R); RANDOMIZED CONTROLLED-TRIAL; GAMMA-GLUTAMYL-TRANSFERASE; TECHNICAL REPORT 578; DOUBLE-BLIND; US ADULTS; SAFETY; TOXICITY; DEMENTIA; DISEASE AB It is difficult to determine if certain dietary supplements are safe for human consumption. Extracts of leaves of Ginkgo biloba trees are dietary supplements used for various purported therapeutic benefits. However, recent studies reported they increased risk of liver cancer in rodents. Therefore, this study assessed the association between ginkgo consumption and liver function using NHANES 2001-2012 data (N = 29,684). Since alcohol is known to adversely affect liver function, association of its consumption with liver function was also assessed. Alcohol and ginkgo extract intake of adult consumers and clinical markers of liver function (alkaline phosphatase, alanine aminotransferase, aspartate aminotransferase, gamma glutamyl transferase, lactate dehydrogenase, bilirubin) were examined. Moderate consumers of alcohol (0.80 +/- 0.02 drinks/day) had higher levels of aspartate aminotransferase and gamma glutamyl transferase than non-consumers (P < 0.001). There was no difference (P > 0.01) in levels of markers of liver function in 616 ginkgo consumers (65.1 +/- 4.4 mg/day intake) compared to non-consumers. While moderate alcohol consumption was associated with changes in markers of liver function, ginkgo intake as typically consumed by U.S. adults was not associated with these markers. Biomarkers measured by NHANES may be useful to examine potential adverse effects of dietary supplements for which insufficient human adverse event and toxicity data are available. Published by Elsevier Inc. C1 [Lieberman, Harris R.] US Army Res Inst Environm Med, Mil Nutr Div, Natick, MA 01760 USA. [Kellogg, Mark D.] Harvard Med Sch, Childrens Hosp Boston, Dept Lab Med, Boston, MA 02115 USA. [Fulgoni, Victor L., III; Agarwal, Sanjiv] Oak Ridge Inst Sci & Educ, Belcamp, MD 21017 USA. [Fulgoni, Victor L., III] Henry M Jackson Fdn, Bethesda, MD 20817 USA. RP Lieberman, HR (reprint author), US Army Res Inst Environm Med, 10 Gen Greene Ave,Bldg 42, Natick, MA 01760 USA. EM harris.r.lieberman.civ@mail.mil; mark.kellogg@childrens.harvard.edu; vic3rd@aol.com; agarwal47@yahoo.com FU U.S. Army Medical Research and Material Command (USAMRMC); Department of Defense Center Alliance for Nutrition and Dietary Supplement Research; Research Participation Program at the U.S. Army Medical Research Institute of Environmental Medicine FX Funding for this research was provided by U.S. Army Medical Research and Material Command (USAMRMC) and Department of Defense Center Alliance for Nutrition and Dietary Supplement Research. This research was also supported in part by an appointment to the Research Participation Program at the U.S. Army Medical Research Institute of Environmental Medicine administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and USAMRMC. NR 72 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 0273-2300 EI 1096-0295 J9 REGUL TOXICOL PHARM JI Regul. Toxicol. Pharmacol. PD MAR PY 2017 VL 84 BP 45 EP 53 DI 10.1016/j.yrtph.2016.12.010 PG 9 WC Medicine, Legal; Pharmacology & Pharmacy; Toxicology SC Legal Medicine; Pharmacology & Pharmacy; Toxicology GA EL9FC UT WOS:000394924300006 PM 28025058 ER PT J AU Bushnell, PJ Ward, WO Morozova, TV Oshiro, WM Lin, MT Judson, RS Hester, SD Mckee, JM Higuchi, M AF Bushnell, Philip J. Ward, William O. Morozova, Tatiana V. Oshiro, Wendy M. Lin, Mimi T. Judson, Richard S. Hester, Susan D. Mckee, John M. Higuchi, Mark TI Genetic Targets of Acute Toluene Inhalation in Drosophila melanogaster SO TOXICOLOGICAL SCIENCES LA English DT Article DE fruit fly; volatile organic compound; motor activity; narcosis; genome-wide association; DGRP ID NATURAL VARIATION; XENOPUS-OOCYTES; LOCOMOTOR-ACTIVITY; REFERENCE PANEL; RECEPTORS; EXPOSURE; CHANNELS; MICE; EXPRESSION; PROTECTION AB Interpretation and use of data from high-throughput assays for chemical toxicity require links between effects at molecular targets and adverse outcomes in whole animals. The well-characterized genome of Drosophila melanogaster provides a potential model system by which phenotypic responses to chemicals can be mapped to genes associated with those responses, which may in turn suggest adverse outcome pathways associated with those genes. To determine the utility of this approach, we used the Drosophila Genetics Reference Panel (DGRP), a collection of similar to 200 homozygous lines of fruit flies whose genomes have been sequenced. We quantified toluene-induced suppression of motor activity in 123 lines of these flies during exposure to toluene, a volatile organic compound known to induce narcosis in mammals via its effects on neuronal ion channels. We then applied genome-wide association analyses on this effect of toluene using the DGRP web portal (http://dgrp2. gnets. ncsu. edu), which identified polymorphisms in candidate genes associated with the variation in response to toluene exposure. We tested similar to 2 million variants and found 82 polymorphisms located in or near 66 candidate genes that were associated with phenotypic variation for sensitivity to toluene at P< 5 x 10(-5), and human orthologs for 52 of these candidate Drosophila genes. None of these orthologs are known to be involved in canonical pathways for mammalian neuronal ion channels, including GABA, glutamate, dopamine, glycine, serotonin, and voltage sensitive calcium channels. Thus this analysis did not reveal a genetic signature consistent with processes previously shown to be involved in toluene-induced narcosis in mammals. The list of the human orthologs included Gene Ontology terms associated with signaling, nervous system development and embryonic morphogenesis; these orthologs may provide insight into potential new pathways that could mediate the narcotic effects of toluene. C1 [Bushnell, Philip J.; Ward, William O.; Oshiro, Wendy M.; Hester, Susan D.; Mckee, John M.; Higuchi, Mark] US EPA, Natl Hlth & Environm Effects Res Lab, Res Triangle Pk, NC 27711 USA. [Morozova, Tatiana V.] North Carolina State Univ, Dept Biol Sci, Raleigh, NC USA. [Lin, Mimi T.] Oak Ridge Inst Sci & Engn, Oak Ridge, TN USA. [Judson, Richard S.] US EPA, Natl Ctr Computat Toxicol, Res Triangle Pk, NC 27711 USA. RP Bushnell, PJ (reprint author), US EPA, Natl Hlth & Environm Effects Res Lab, Res Triangle Pk, NC 27711 USA. EM pjbushnell33@gmail.com FU U.S. Environmental Protection Agency; NIH [R01 AA016560] FX The authors thank Drs Matthew Rand and William Boyes for reviews and comments on an early draft of this report. We also thank Drs Trudy F.C. Mackay and Wen Huang of North Carolina State University for the concept of the DGRP, support of the project, selecting the lines to test, and cultures of DGRP flies. Drs William Boyes and B.J. George of the EPA, and Jorge Muniz-Ortiz, now at the USDA, provided advice and consultation along the way. Dr Katoria Tatum-Gibbs, now at BASF, set up the fly laboratory at the EPA and generated dose-effect data for toluene. Dr James Mason of NIEHS provided invaluable advice and protocols regarding fly husbandry, and arranged for the media kitchen at NIEHS to provide glassware and fly medium, which was ably prepared by Jennie Foushee and Essie Jones. This work was funded by the U.S. Environmental Protection Agency and NIH R01 AA016560. NR 41 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1096-6080 EI 1096-0929 J9 TOXICOL SCI JI Toxicol. Sci. PD MAR PY 2017 VL 156 IS 1 BP 230 EP 239 DI 10.1093/toxsci/kfw243 PG 10 WC Toxicology SC Toxicology GA EO9ZR UT WOS:000397047100021 PM 28013218 ER PT J AU Erdemir, A AF Erdemir, Ali TI Building on 2016's success SO TRIBOLOGY & LUBRICATION TECHNOLOGY LA English DT Editorial Material C1 [Erdemir, Ali] Argonne Natl Lab, Lemont, IL 60439 USA. RP Erdemir, A (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA. EM erdemir@anl.gov NR 0 TC 0 Z9 0 U1 0 U2 0 PU SOC TRIBOLOGISTS & LUBRICATION ENGINEERS PI PARK RIDGE PA 840 BUSSE HIGHWAY, PARK RIDGE, IL 60068 USA SN 1545-858X J9 TRIBOL LUBR TECHNOL JI Tribol. Lubr. Technol. PD MAR PY 2017 VL 73 IS 3 BP 4 EP 4 PG 1 WC Engineering, Mechanical SC Engineering GA EP1UQ UT WOS:000397170200001 ER PT J AU Zeng, GS Yang, XF Skinner, CH Koel, BE Tansu, N Krick, BA AF Zeng, Guosong Yang, Xiaofang Skinner, Charles H. Koel, Bruce E. Tansu, Nelson Krick, Brandon A. TI Controlling factors of GaN wear SO TRIBOLOGY & LUBRICATION TECHNOLOGY LA English DT Article ID LIGHT-EMITTING-DIODES; GALLIUM NITRIDE; QUANTUM-WELLS; BUFFER LAYER; CRYSTAL; GROWTH; FILMS AB The optoelectronic properties of gallium nitride (GaN) have been well studied for decades, with results being translated to applications in solid state lighting and lasers, thermoelectricity, solar cells, power electronics, etc. However, the mechanical and tribological properties of GaN have been studied and understood far less than its optoelectronic properties. Our research aims to explore the wear performance of GaN and the controlling factors that will affect its wear rate. Directionality of GaN wear rate was observed with 60 periodicity. The local highest wear rate appeared along < 1210 > while the local lowest wear rate appeared along < 1100 >. The experimental results revealed that, the wear rate of GaN increased over 30 times when the testing environment changed from low humidity air to high humidity lab air. AES and SEM/EDS were employed to analyze the surface chemistry inside and outside the wear scar. The results provided further insight into the tribochemistry of GaN wear against alumina under different humidity environments. C1 [Zeng, Guosong; Krick, Brandon A.] Lehigh Univ, Dept Mech Engn & Mech, Bethlehem, PA 18015 USA. [Yang, Xiaofang; Koel, Bruce E.] Princeton Univ, Dept Chem & Biol Engn, Princeton, NJ 08544 USA. [Skinner, Charles H.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Tansu, Nelson] Lehigh Univ, Dept Elect & Comp Engn, Ctr Photon & Nanoelect, Bethlehem, PA 18015 USA. RP Zeng, GS (reprint author), Lehigh Univ, Dept Mech Engn & Mech, Bethlehem, PA 18015 USA. EM guz210@lehigh.edu FU Society of Tribologists and Lubrication Engineers FX The authors would like to thank the Society of Tribologists and Lubrication Engineers for providing this E. Elmer Klaus Fellowship to support this research. The authors would also appreciate Dr. Chee-Keong Tan, Wei Sun, Damir Borovac for their valuable suggestions. NR 37 TC 0 Z9 0 U1 1 U2 1 PU SOC TRIBOLOGISTS & LUBRICATION ENGINEERS PI PARK RIDGE PA 840 BUSSE HIGHWAY, PARK RIDGE, IL 60068 USA SN 1545-858X J9 TRIBOL LUBR TECHNOL JI Tribol. Lubr. Technol. PD MAR PY 2017 VL 73 IS 3 BP 22 EP 28 PG 7 WC Engineering, Mechanical SC Engineering GA EP1UQ UT WOS:000397170200007 ER PT J AU Aghanim, N Ashdown, M Aumont, J Baccigalupi, C Ballardini, M Banday, AJ Barreiro, RB Bartolo, N Basak, S Benabed, K Bernard, JP Bersanelli, M Bielewicz, P Bonaldi, A Bonavera, L Bond, JR Borrill, J Bouchet, FR Boulanger, F Bracco, A Burigana, C Calabrese, E Cardoso, JF Chiang, HC Colombo, LPL Combet, C Comis, B Crill, BP Curto, A Cuttaia, F Davis, RJ de Bernardis, P de Rosa, A de Zotti, G Delabrouille, J Delouis, JM Di Valentino, E Dickinson, C Diego, JM Dore, O Douspis, M Ducout, A Dupac, X Dusini, S Efstathiou, G Elsner, F Ensslin, TA Eriksen, HK Falgarone, E Fantaye, Y Finelli, F Frailis, M Fraisse, AA Franceschi, E Frolov, A Galeotta, S Galli, S Ganga, K Genova-Santos, RT Gerbino, M Ghosh, T Giard, M Gonzalez-Nuevo, J Gorski, KM Gregorio, A Gruppuso, A Gudmundsson, JE Hansen, FK Helou, G Herranz, D Hivon, E Huang, Z Jaffe, AH Jones, WC Keihanen, E Keskitalo, R Kisner, TS Krachmalnicoff, N Kunz, M Kurki-Suonio, H Lagache, G Lahteenmaki, A Lamarre, JM Lasenby, A Lattanzi, M Lawrence, CR Le Jeune, M Levrier, F Liguori, M Lilje, PB Lopez-Caniego, M Lubin, PM Macias-Perez, JF Maggio, G Maino, D Mandolesi, N Mangilli, A Maris, M Martin, PG Martinez-Gonzalez, E Matarrese, S Mauri, N McEwen, JD Melchiorri, A Mennella, A Migliaccio, M Mitra, S Miville-Deschenes, MA Molinari, D Moneti, A Montier, L Morgante, G Moss, A Naselsky, P Norgaard-Nielsen, HU Oxborrow, CA Pagano, L Paoletti, D Partridge, B Patrizii, L Perdereau, O Perotto, L Pettorino, V Piacentini, F Plaszczynski, S Polenta, G Puget, JL Rachen, JP Reinecke, M Remazeilles, M Renzi, A Rocha, G Rossetti, M Roudier, G Rubino-Martin, JA Ruiz-Granados, B Salvati, L Sandri, M Savelainen, M Scott, D Sirignano, C Sirri, G Stanco, L Suur-Uski, AS Tauber, JA Tenti, M Toffolatti, L Tomasi, M Tristram, M Trombetti, T Valiviita, J Vansyngel, F Van Tent, F Vielva, P Wandelt, BD Wehus, IK Zacchei, A Zonca, A AF Aghanim, N. Ashdown, M. Aumont, J. Baccigalupi, C. Ballardini, M. Banday, A. J. Barreiro, R. B. Bartolo, N. Basak, S. Benabed, K. Bernard, J. -P. Bersanelli, M. Bielewicz, P. Bonaldi, A. Bonavera, L. Bond, J. R. Borrill, J. Bouchet, F. R. Boulanger, F. Bracco, A. Burigana, C. Calabrese, E. Cardoso, J. -F. Chiang, H. C. Colombo, L. P. L. Combet, C. Comis, B. Crill, B. P. Curto, A. Cuttaia, F. Davis, R. J. de Bernardis, P. de Rosa, A. de Zotti, G. Delabrouille, J. Delouis, J. -M. Di Valentino, E. Dickinson, C. Diego, J. M. Dore, O. Douspis, M. Ducout, A. Dupac, X. Dusini, S. Efstathiou, G. Elsner, F. Ensslin, T. A. Eriksen, H. K. Falgarone, E. Fantaye, Y. Finelli, F. Frailis, M. Fraisse, A. A. Franceschi, E. Frolov, A. Galeotta, S. Galli, S. Ganga, K. Genova-Santos, R. T. Gerbino, M. Ghosh, T. Giard, M. Gonzalez-Nuevo, J. Gorski, K. M. Gregorio, A. Gruppuso, A. Gudmundsson, J. E. Hansen, F. K. Helou, G. Herranz, D. Hivon, E. Huang, Z. Jaffe, A. H. Jones, W. C. Keihanen, E. Keskitalo, R. Kisner, T. S. Krachmalnicoff, N. Kunz, M. Kurki-Suonio, H. Lagache, G. Lahteenmaki, A. Lamarre, J. -M. Lasenby, A. Lattanzi, M. Lawrence, C. R. Le Jeune, M. Levrier, F. Liguori, M. Lilje, P. B. Lopez-Caniego, M. Lubin, P. M. Macias-Perez, J. F. Maggio, G. Maino, D. Mandolesi, N. Mangilli, A. Maris, M. Martin, P. G. Martinez-Gonzalez, E. Matarrese, S. Mauri, N. McEwen, J. D. Melchiorri, A. Mennella, A. Migliaccio, M. Mitra, S. Miville-Deschenes, M. -A. Molinari, D. Moneti, A. Montier, L. Morgante, G. Moss, A. Naselsky, P. Norgaard-Nielsen, H. U. Oxborrow, C. A. Pagano, L. Paoletti, D. Partridge, B. Patrizii, L. Perdereau, O. Perotto, L. Pettorino, V. Piacentini, F. Plaszczynski, S. Polenta, G. Puget, J. -L. Rachen, J. P. Reinecke, M. Remazeilles, M. Renzi, A. Rocha, G. Rossetti, M. Roudier, G. Rubino-Martin, J. A. Ruiz-Granados, B. Salvati, L. Sandri, M. Savelainen, M. Scott, D. Sirignano, C. Sirri, G. Stanco, L. Suur-Uski, A. -S. Tauber, J. A. Tenti, M. Toffolatti, L. Tomasi, M. Tristram, M. Trombetti, T. Valiviita, J. Vansyngel, F. Van Tent, F. Vielva, P. Wandelt, B. D. Wehus, I. K. Zacchei, A. Zonca, A. CA Planck Collaboration TI Planck intermediate results L. Evidence of spatial variation of the polarized thermal dust spectral energy distribution and implications for CMB B-mode analysis SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE cosmic background radiation; cosmology; observations; submillimeter; ISM - dust; extinction ID COMPONENT SEPARATION; POWER SPECTRUM; EMISSION AB The characterization of the Galactic foregrounds has been shown to be the main obstacle in the challenging quest to detect primordial B-modes in the polarized microwave sky. We make use of the Planck-HFI 2015 data release at high frequencies to place new constraints on the properties of the polarized thermal dust emission at high Galactic latitudes. Here, we specifically study the spatial variability of the dust polarized spectral energy distribution (SED), and its potential impact on the determination of the tensor-to-scalar ratio, r. We use the correlation ratio of the CBB `angular power spectra between the 217 and 353 GHz channels as a tracer of these potential variations, computed on different high Galactic latitude regions, ranging from 80% to 20% of the sky. The new insight from Planck data is a departure of the correlation ratio from unity that cannot be attributed to a spurious decorrelation due to the cosmic microwave background, instrumental noise, or instrumental systematics. The effect is marginally detected on each region, but the statistical combination of all the regions gives more than 99% confidence for this variation in polarized dust properties. In addition, we show that the decorrelation increases when there is a decrease in the mean column density of the region of the sky being considered, and we propose a simple power-law empirical model for this dependence, which matches what is seen in the Planck data. We explore the effect that this measured decorrelation has on simulations of the BICEP2-Keck Array/Planck analysis and show that the 2015 constraints from these data still allow a decorrelation between the dust at 150 and 353 GHz that is compatible with our measured value. Finally, using simplified models, we show that either spatial variation of the dust SED or of the dust polarization angle are able to produce decorrelations between 217 and 353 GHz data similar to the values we observe in the data. C1 [Cardoso, J. -F.; Delabrouille, J.; Ganga, K.; Le Jeune, M.; Remazeilles, M.; Roudier, G.] Univ Paris Diderot, Sorbonne Paris Cite, Observ Paris, APC,AstroParticule & Cosmol,CEA,Irfu,CNRS,IN2P3, 10 Rue Alice Domon & Leonie Duquet, F-75205 Paris 13, France. [Lahteenmaki, A.] Aalto Univ, Metsahovi Radio Observ, POB 13000, Aalto 00076, Finland. [Lahteenmaki, A.] Aalto Univ, Dept Radio Sci & Engn, POB 13000, Aalto 00076, Finland. [Fantaye, Y.; Kunz, M.] African Inst Math Sci, 6-8 Melrose Rd, ZA-7945 Cape Town, South Africa. [Polenta, G.] Agenzia Spaziale Italiana Sci Data Ctr, Via Politecn Snc, I-00133 Rome, Italy. [Lagache, G.] Aix Marseille Univ, CNRS, LAM, UMR 7326, F-13388 Marseille, France. [Ashdown, M.; Curto, A.; Lasenby, A.] Univ Cambridge, Astrophys Grp, Cavendish Lab, JJ Thomson Ave, Cambridge CB3 0HE, England. [Chiang, H. C.] Univ KwaZulu Natal, Astrophys & Cosmol Res Unit, Sch Math Stat & Comp Sci, Westville Campus,Private Bag X54001, ZA-4000 Durban, South Africa. [Bond, J. R.; Huang, Z.; Martin, P. G.; Miville-Deschenes, M. -A.] Univ Toronto, CITA, 60 St George St, Toronto, ON M5S 3H8, Canada. [Banday, A. J.; Bernard, J. -P.; Bielewicz, P.; Giard, M.; Montier, L.] CNRS, IRAP, 9 Ave Colonel Roche,BP 44346, F-31028 Toulouse 4, France. [Crill, B. P.; Dore, O.; Helou, G.; Rocha, G.] CALTECH, Pasadena, CA 91125 USA. [Borrill, J.; Keskitalo, R.] Lawrence Berkeley Natl Lab, Computat Cosmol Ctr, Berkeley, CA 94720 USA. [Norgaard-Nielsen, H. U.; Oxborrow, C. A.] Tech Univ Denmark, DTU Space, Natl Space Inst, Elektrovej 327, DK-2800 Lyngby, Denmark. [Kunz, M.] Univ Geneva, Dept Phys Theor, 24 Quai E Ansermet, CH-1211 Geneva 4, Switzerland. [Genova-Santos, R. T.; Rubino-Martin, J. A.] ULL, Dept Astrofis, San Cristobal la Laguna 38206, Tenerife, Spain. [Bonavera, L.; Gonzalez-Nuevo, J.; Toffolatti, L.] Univ Oviedo, Dept Fis, Avda Calvo Sotelo S-N, Oviedo 33003, Spain. [Rachen, J. P.] Radboud Univ Nijmegen, Dept Astrophys IMAPP, POB 9010, NL-6500 GL Nijmegen, Netherlands. [Scott, D.] Univ British Columbia, Dept Phys & Astron, 6224 Agr Rd, Vancouver, BC, Canada. [Colombo, L. P. L.] Univ Southern Calif, Dept Phys & Astron, Dana & David Dornsife Coll Letter Arts & Sci, Los Angeles, CA 90089 USA. [Elsner, F.] UCL, Dept Phys & Astron, London WC1E 6BT, England. [Keihanen, E.; Kurki-Suonio, H.; Savelainen, M.; Suur-Uski, A. -S.; Valiviita, J.] Univ Helsinki, Dept Phys, Gustaf Hallstromin Katu 2a, Helsinki 00100, Finland. [Chiang, H. C.; Fraisse, A. A.; Gudmundsson, J. E.; Jones, W. C.] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA. [Lubin, P. M.; Zonca, A.] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA. [Wandelt, B. D.] Univ Illinois, Dept Phys, 1110 West Green St, Urbana, IL USA. [Bartolo, N.; Liguori, M.; Matarrese, S.; Sirignano, C.] Univ Padua, Dipartimento Fis & Astron G Galilei, Via Marzolo 8, I-35131 Padua, Italy. 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RP Montier, L (reprint author), CNRS, IRAP, 9 Ave Colonel Roche,BP 44346, F-31028 Toulouse 4, France.; Aumont, J (reprint author), Univ Paris Saclay, Univ Paris Sud, Inst Astrophys Spatiale, CNRS, Bat 121, F-91405 Orsay, France.; Montier, L (reprint author), Univ Toulouse, UPS OMP, IRAP, F-31028 Toulouse 4, France. EM jonathan.aumont@ias.u-psud.fr; Ludovic.Montier@irap.omp.eu FU ESA (France); CNES (France); CNRS/INSU-IN2P3-INP (France); ASI (Italy); CNR (Italy); INAF (Italy); NASA (USA); DoE (USA); STFC (UK); UKSA (UK); CSIC (Spain); MINECO (Spain); RES (Spain); Tekes (Finland); AoF (Finland); CSC (Finland); DLR (Germany); MPG (Germany); CSA (Canada); DTU Space (Denmark); SER/SSO (Switzerland); RCN (Norway); SFI (Ireland); FCT/MCTES (Portugal); ERC (EU); PRACE (EU); European Research Council under the European Union's Seventh Framework Programme/ERC [267934] FX The Planck Collaboration acknowledges the support of: ESA; CNES, and CNRS/INSU-IN2P3-INP (France); ASI, CNR, and INAF (Italy); NASA and DoE (USA); STFC and UKSA (UK); CSIC, MINECO, J.A., and RES (Spain); Tekes, AoF, and CSC (Finland); DLR and MPG (Germany); CSA (Canada); DTU Space (Denmark); SER/SSO (Switzerland); RCN (Norway); SFI (Ireland); FCT/MCTES (Portugal); ERC and PRACE (EU). A description of the Planck Collaboration and a list of its members, indicating which technical or scientific activities they have been involved in, can be found at http://www. cos mos. esa. int/ web/ planck/ planck-collaboration.The research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) / ERC grant agreement No. 267934. NR 38 TC 0 Z9 0 U1 0 U2 0 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD MAR PY 2017 VL 599 AR A51 DI 10.1051/0004-6361/201629164 PG 15 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN2EH UT WOS:000395821900035 ER PT J AU Aharonian, FA Akamatsu, H Akimoto, F Allen, SW Angelini, L Arnaud, KA Audard, M Awaki, H Axelsson, M Bamba, A Bautz, MW Blandford, RD Bulbul, E Brenneman, LW Brown, GV Cackett, EM Chernyakova, M Chiao, MP Coppi, P Costantini, E de Plaa, J den Herder, JW Done, C Dotani, T Ebisawa, K Eckart, ME Enoto, T Ezoe, Y Fabian, AC Ferrigno, C Foster, AR Fujimoto, R Fukazawa, Y Furuzawa, A Galeazzi, M Gallo, LC Gandhi, P Giustini, M Goldwurm, A Gu, L Guainazzi, M Haba, Y Hagino, K Hamaguchi, K Harrus, I Hatsukade, I Hayashi, K Hayashi, T Hayashida, K Hiraga, J Hornschemeier, AE Hoshino, A Hughes, JP Ichinohe, Y Iizuka, R Inoue, H Inoue, S Inoue, Y Ishibashi, K Ishida, M Ishikawa, K Ishisaki, Y Itoh, M Iwai, M Iyomoto, N Kaastra, JS Kallman, T Kamae, T Kara, E Kataoka, J Katsuda, S Katsuta, J Kawaharada, M Kawai, N Kelley, RL Khangulyan, D Kilbourne, CA King, AL Kitaguchi, T Kitamoto, S Kitayama, T Kohmura, T Kokubun, M Koyama, S Koyama, K Kretschmar, P Krimm, HA Kubota, A Kunieda, H Laurent, P Lebrun, F Lee, SH Leutenegger, MA Limousin, O Loewenstein, M Long, KS Lumb, DH Madejski, GM Maeda, Y Maier, D Makishima, K Markevitch, M Matsumoto, H Matsushita, K McCammon, D McNamara, BR Mehdipour, M Miller, ED Miller, JM Mineshige, S Mitsuda, K Mitsuishi, I Miyazawa, T Mizuno, T Mori, H Mori, K Moseley, H Mukai, K Murakami, H Murakami, T Mushotzky, RF Nakagawa, T Nakajima, H Nakamori, T Nakano, T Nakashima, S Nakazawa, K Nobukawa, K Nobukawa, M Noda, H Nomachi, M O'Dell, SL Odaka, H Ohashi, T Ohno, M Okajima, T Ota, N Ozaki, M Paerels, F Paltani, S Parmar, A Petre, R Pinto, C Pohl, M Porter, FS Pottschmidt, K Ramsey, BD Reynolds, CS Russell, HR Safi-Harb, S Saito, S Sakai, K Sameshima, H Sasaki, T Sato, G Sato, K Sato, R Sawada, M Schartel, N Serlemitsos, PJ Seta, H Shidatsu, M Simionescu, A Smith, RK Soong, Y Stawarz, L Sugawara, Y Sugita, S Szymkowiak, AE Tajima, H Takahashi, H Takahashi, T Takeda, S Takei, Y Tamagawa, T Tamura, K Tamura, T Tanaka, T Tanaka, Y Tanaka, Y Tashiro, M Tawara, Y Terada, Y Terashima, Y Tombesi, F Tomida, H Tsuboi, Y Tsujimoto, M Tsunemi, H Tsuru, T Uchida, H Uchiyama, H Uchiyama, Y Ueda, S Ueda, Y Ueno, S Uno, S Urry, CM Ursino, E de Vries, CP Watanabe, S Werner, N Wik, DR Wilkins, DR Williams, BJ Yamada, S Yamaguchi, H Yamaoka, K Yamasaki, NY Yamauchi, M Yamauchi, S Yaqoob, T Yatsu, Y Yonetoku, D Yoshida, A Zhuravleva, I Zoghbi, A AF Aharonian, F. A. Akamatsu, H. Akimoto, F. Allen, S. W. Angelini, L. Arnaud, K. A. Audard, M. Awaki, H. Axelsson, M. Bamba, A. Bautz, M. W. Blandford, R. D. Bulbul, E. Brenneman, L. W. Brown, G. V. Cackett, E. M. Chernyakova, M. Chiao, M. P. Coppi, P. Costantini, E. de Plaa, J. den Herder, J. -W. Done, C. Dotani, T. Ebisawa, K. Eckart, M. E. Enoto, T. Ezoe, Y. Fabian, A. C. Ferrigno, C. Foster, A. R. Fujimoto, R. Fukazawa, Y. Furuzawa, A. Galeazzi, M. Gallo, L. C. Gandhi, P. Giustini, M. Goldwurm, A. Gu, L. Guainazzi, M. Haba, Y. Hagino, K. Hamaguchi, K. Harrus, I. Hatsukade, I. Hayashi, K. Hayashi, T. Hayashida, K. Hiraga, J. Hornschemeier, A. E. Hoshino, A. Hughes, J. P. Ichinohe, Y. Iizuka, R. Inoue, H. Inoue, S. Inoue, Y. Ishibashi, K. Ishida, M. Ishikawa, K. Ishisaki, Y. Itoh, M. Iwai, M. Iyomoto, N. Kaastra, J. S. Kallman, T. Kamae, T. Kara, E. Kataoka, J. Katsuda, S. Katsuta, J. Kawaharada, M. Kawai, N. Kelley, R. L. Khangulyan, D. Kilbourne, C. A. King, A. L. Kitaguchi, T. Kitamoto, S. Kitayama, T. Kohmura, T. Kokubun, M. Koyama, S. Koyama, K. Kretschmar, P. Krimm, H. A. Kubota, A. Kunieda, H. Laurent, P. Lebrun, F. Lee, S. -H. Leutenegger, M. A. Limousin, O. Loewenstein, M. Long, K. S. Lumb, D. H. Madejski, G. M. Maeda, Y. Maier, D. Makishima, K. Markevitch, M. Matsumoto, H. Matsushita, K. McCammon, D. McNamara, B. R. Mehdipour, M. Miller, E. D. Miller, J. M. Mineshige, S. Mitsuda, K. Mitsuishi, I. Miyazawa, T. Mizuno, T. Mori, H. Mori, K. Moseley, H. Mukai, K. Murakami, H. Murakami, T. Mushotzky, R. F. Nakagawa, T. Nakajima, H. Nakamori, T. Nakano, T. Nakashima, S. Nakazawa, K. Nobukawa, K. Nobukawa, M. Noda, H. Nomachi, M. O'Dell, S. L. Odaka, H. Ohashi, T. Ohno, M. Okajima, T. Ota, N. Ozaki, M. Paerels, F. Paltani, S. Parmar, A. Petre, R. Pinto, C. Pohl, M. Porter, F. S. Pottschmidt, K. Ramsey, B. D. Reynolds, C. S. Russell, H. R. Safi-Harb, S. Saito, S. Sakai, K. Sameshima, H. Sasaki, T. Sato, G. Sato, K. Sato, R. Sawada, M. Schartel, N. Serlemitsos, P. J. Seta, H. Shidatsu, M. Simionescu, A. Smith, R. K. Soong, Y. Stawarz, L. Sugawara, Y. Sugita, S. Szymkowiak, A. E. Tajima, H. Takahashi, H. Takahashi, T. Takeda, S. Takei, Y. Tamagawa, T. Tamura, K. Tamura, T. Tanaka, T. Tanaka, Yasuo Tanaka, Yasuyuki Tashiro, M. Tawara, Y. Terada, Y. Terashima, Y. Tombesi, F. Tomida, H. Tsuboi, Y. Tsujimoto, M. Tsunemi, H. Tsuru, T. Uchida, H. Uchiyama, H. Uchiyama, Y. Ueda, S. Ueda, Y. Ueno, S. Uno, S. Urry, C. M. Ursino, E. de Vries, C. P. Watanabe, S. Werner, N. Wik, D. R. Wilkins, D. R. Williams, B. J. Yamada, S. Yamaguchi, H. Yamaoka, K. Yamasaki, N. Y. Yamauchi, M. Yamauchi, S. Yaqoob, T. Yatsu, Y. Yonetoku, D. Yoshida, A. Zhuravleva, I. Zoghbi, A. CA Hitomi Collaboration TI Hitomi Constraints on the 3.5 keV Line in the Perseus Galaxy Cluster SO ASTROPHYSICAL JOURNAL LETTERS LA English DT Article DE dark matter; galaxies: clusters: individual (A426); galaxies: clusters: intracluster medium; X-rays: galaxies: clusters ID DECAYING DARK-MATTER; X-RAY; SUZAKU; TEMPERATURE; SEARCH AB X-ray spectroscopy with Hitomi was expected to resolve the origin of the faint unidentified E approximate to 3.5 keV emission line reported in several low-resolution studies of various massive systems, such as galaxies and clusters, including the Perseus cluster. We have analyzed the Hitomi first-light observation of the Perseus cluster. The emission line expected for Perseus based on the XMM-Newton signal from the large cluster sample under the dark matter decay scenario is too faint to be detectable in the Hitomi data. However, the previously reported 3.5 keV flux from Perseus was anomalously high compared to the sample-based prediction. We find no unidentified line at the reported high flux level. Taking into account the XMM measurement uncertainties for this region, the inconsistency with Hitomi is at a 99% significance for a broad dark matter line and at 99.7% for a narrow line from the gas. We do not find anomalously high fluxes of the nearby faint K line or the Ar satellite line that were proposed as explanations for the earlier 3.5 keV detections. We do find a hint of a broad excess near the energies of high-n transitions of S XVI (E similar or equal to 3.44 keV rest-frame)-a possible signature of charge exchange in the molecular nebula and another proposed explanation for the unidentified line. While its energy is consistent with XMM pn detections, it is unlikely to explain the MOS signal. A confirmation of this interesting feature has to wait for a more sensitive observation with a future calorimeter experiment. C1 [Aharonian, F. A.; Chernyakova, M.] Dublin Inst Adv Studies, Astron & Astrophys Sect, Dublin 2, Ireland. [Aharonian, F. A.] Natl Res Nucl Univ MEPHI, Moscow 115409, Russia. [Akamatsu, H.; Costantini, E.; de Plaa, J.; den Herder, J. -W.; Giustini, M.; Gu, L.; Kaastra, J. S.; Mehdipour, M.; de Vries, C. P.] SRON Netherlands Inst Space Res, Utrecht, Netherlands. [Akimoto, F.; Hayashi, T.; Ishibashi, K.; Kunieda, H.; Mitsuishi, I.; Tamura, K.; Tawara, Y.; Yamaoka, K.] Nagoya Univ, Dept Phys, Nagoya, Aichi 4648602, Japan. [Allen, S. W.; Blandford, R. D.; Kamae, T.; King, A. L.; Madejski, G. M.; Zhuravleva, I.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Stanford, CA 94305 USA. [Allen, S. W.; Blandford, R. D.; King, A. L.; Zhuravleva, I.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Allen, S. W.; Blandford, R. D.; Madejski, G. M.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Angelini, L.; Arnaud, K. A.; Chiao, M. P.; Eckart, M. E.; Hamaguchi, K.; Harrus, I.; Hornschemeier, A. E.; Kallman, T.; Kelley, R. L.; Kilbourne, C. A.; Krimm, H. A.; Leutenegger, M. A.; Loewenstein, M.; Markevitch, M.; Mori, H.; Moseley, H.; Mukai, K.; Okajima, T.; Petre, R.; Porter, F. S.; Pottschmidt, K.; Sakai, K.; Serlemitsos, P. J.; Soong, Y.; Tombesi, F.; Wik, D. R.; Williams, B. J.; Yamaguchi, H.; Yaqoob, T.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Arnaud, K. A.; Kara, E.; Loewenstein, M.; Mushotzky, R. F.; Reynolds, C. S.] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Audard, M.; Ferrigno, C.; Paltani, S.; Pohl, M.] Univ Geneva, CH-1211 Geneva 4, Switzerland. [Awaki, H.; Terashima, Y.] Ehime Univ, Dept Phys, Matsuyama, Ehime 7908577, Japan. [Axelsson, M.; Ezoe, Y.; Ichinohe, Y.; Ishisaki, Y.; Ohashi, T.; Seta, H.; Yamada, S.] Tokyo Metropolitan Univ, Dept Phys, Tokyo 1920397, Japan. [Bamba, A.; Nakazawa, K.] Univ Tokyo, Dept Phys, Tokyo 1130033, Japan. [Bautz, M. W.; Bulbul, E.; Miller, E. D.] MIT, Kavli Inst Astrophys & Space Res, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Brenneman, L. W.; Foster, A. R.; Smith, R. K.] Smithsonian Astrophys Observ, Cambridge, MA 02138 USA. [Brown, G. V.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Cackett, E. M.; Fabian, A. C.; Pinto, C.; Russell, H. R.] Univ Cambridge, Inst Astron, Cambridge CB3 0HA, England. [Coppi, P.; Szymkowiak, A. E.; Urry, C. M.] Yale Univ, Yale Ctr Astron & Astrophys, New Haven, CT 06520 USA. [Done, C.] Univ Durham, Dept Phys, Durham DH1 3LE, England. [Dotani, T.; Ebisawa, K.; Guainazzi, M.; Hagino, K.; Hayashi, K.; Iizuka, R.; Inoue, H.; Inoue, Y.; Ishida, M.; Ishikawa, K.; Iwai, M.; Kokubun, M.; Koyama, S.; Lee, S. -H.; Maeda, Y.; Mitsuda, K.; Nakagawa, T.; Nakashima, S.; Odaka, H.; Ozaki, M.; Sameshima, H.; Sato, G.; Sato, R.; Simionescu, A.; Sugawara, Y.; Takahashi, T.; Takei, Y.; Tamura, T.; Tanaka, Yasuo; Tomida, H.; Tsujimoto, M.; Ueda, S.; Ueno, S.; Watanabe, S.; Yamasaki, N. Y.] Japan Aerosp Explorat Agcy JAXA, ISAS, Sagamihara, Kanagawa 2525210, Japan. [Enoto, T.; Mineshige, S.; Ueda, Y.] Kyoto Univ, Dept Astron, Kyoto 6068502, Japan. [Enoto, T.] Kyoto Univ, Hakubi Ctr Adv Res, Kyoto 6068302, Japan. [Fujimoto, R.; Murakami, T.; Yonetoku, D.] Kanazawa Univ, Fac Math & Phys, Kanazawa, Ishikawa 9201192, Japan. [Fukazawa, Y.; Katsuta, J.; Kitaguchi, T.; Mizuno, T.; Ohno, M.; Takahashi, H.; Tanaka, Yasuyuki] Hiroshima Univ, Dept Phys Sci, Hiroshima 7398526, Japan. [Furuzawa, A.] Fujita Hlth Univ, Toyoake, Aichi 4701192, Japan. [Galeazzi, M.; Ursino, E.] Univ Miami, Dept Phys, Coral Gables, FL 33124 USA. [Gallo, L. C.; Wilkins, D. R.] St Marys Univ, Dept Phys & Astron, Halifax, NS B3H 3C3, Canada. [Gandhi, P.] Univ Southampton, Dept Phys & Astron, Southampton SO17 1BJ, Hants, England. [Goldwurm, A.; Laurent, P.; Lebrun, F.; Limousin, O.; Maier, D.] CEA Saclay, Serv Astrophys, IRFU, F-91191 Gif Sur Yvette, France. [Guainazzi, M.; Kretschmar, P.; Schartel, N.] European Space Agcy, ESAC, Madrid, Spain. [Haba, Y.] Aichi Univ Educ, Dept Phys & Astron, Kariya, Aichi 4488543, Japan. [Hamaguchi, K.; Harrus, I.; Mukai, K.; Pottschmidt, K.; Yaqoob, T.] Univ Maryland Baltimore Cty, Dept Phys, Baltimore, MD 21250 USA. [Hatsukade, I.; Mori, K.; Yamauchi, M.] Miyazaki Univ, Dept Appl Phys & Elect Engn, Miyazaki 8892192, Japan. [Hayashida, K.; Inoue, S.; Nakajima, H.; Tsunemi, H.] Osaka Univ, Dept Earth & Space Sci, Osaka 5600043, Japan. [Hiraga, J.] Kwansei Gakuin Univ, Dept Phys, Sch Sci & Technol, Sanda, Hyogo 6691337, Japan. [Hoshino, A.; Khangulyan, D.; Kitamoto, S.; Saito, S.; Uchiyama, Y.] Rikkyo Univ, Dept Phys, Tokyo 1718501, Japan. [Hughes, J. P.] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA. [Itoh, M.] Kobe Univ, Fac Human Dev, Kobe, Hyogo 6578501, Japan. [Iyomoto, N.] Kyushu Univ, Fukuoka 8190395, Japan. [Kataoka, J.] Waseda Univ, Res Inst Sci & Engn, Tokyo 1698555, Japan. [Katsuda, S.; Tsuboi, Y.] Chuo Univ, Dept Phys, Tokyo 1128551, Japan. [Kawaharada, M.] Japan Aerosp Explorat Agcy JAXA, Tsukuba Space Ctr TKSC, Tsukuba, Ibaraki 3058505, Japan. [Kawai, N.; Sugita, S.; Yatsu, Y.] Tokyo Inst Technol, Dept Phys, Tokyo 1528551, Japan. [Kitayama, T.] Toho Univ, Dept Phys, Chiba 2748510, Japan. [Kohmura, T.] Tokyo Univ Sci, Dept Phys, Chiba 2788510, Japan. [Koyama, K.; Tanaka, T.; Tsuru, T.; Uchida, H.] Kyoto Univ, Dept Phys, Kyoto 6068502, Japan. [Krimm, H. A.] Univ Space Res Assoc, Columbia, MD 21046 USA. [Kubota, A.] Shibaura Inst Technol, Dept Elect Informat Syst, Saitama 3378570, Japan. [Long, K. S.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Lumb, D. H.; Parmar, A.] European Space Agcy, European Space Res & Technol Ctr ESTEC, NL-2200 AG Noordwijk, Netherlands. [Makishima, K.; Shidatsu, M.] RIKEN, Wako, Saitama 3510198, Japan. [Matsumoto, H.] Nagoya Univ, Kobayashi Maskawa Inst, Nagoya, Aichi 4648602, Japan. [Matsushita, K.; Sasaki, T.; Sato, K.] Tokyo Univ Sci, Dept Phys, Tokyo 1628601, Japan. [McCammon, D.] Univ Wisconsin, Dept Phys, 1150 Univ Ave, Madison, WI 53706 USA. [McNamara, B. R.] Univ Waterloo, Waterloo, ON N2L 3G1, Canada. [Miller, J. M.; Zoghbi, A.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Miyazawa, T.] Okinawa Inst Sci & Technol Grad Univ OIST, Onna, Okinawa 9040495, Japan. [Murakami, H.] Tohoku Gakuin Univ, Fac Liberal Arts, Dept Informat Sci, Sendai, Miyagi 9813193, Japan. [Nakamori, T.] Yamagata Univ, Dept Phys, Fac Sci, Yamagata 9908560, Japan. [Nakano, T.; Tamagawa, T.] RIKEN Nishina Ctr, Wako, Saitama 3510198, Japan. [Nobukawa, K.; Ota, N.; Yamauchi, S.] Nara Womens Univ, Dept Phys, Fac Sci, Nara 6308506, Japan. [Nobukawa, M.] Nara Univ Educ, Dept Teacher Training, Takabatake, Nara 6308528, Japan. [Nobukawa, M.] Nara Univ Educ, Sch Educ, Takabatake, Nara 6308528, Japan. [Noda, H.] Tohoku Univ, Frontier Res Inst Interdisciplinary Sci, Sendai, Miyagi 9808578, Japan. [Nomachi, M.] Osaka Univ, Res Ctr Nucl Phys Toyonaka, 1-1 Machikaneyama Machi, Toyonaka, Osaka 5600043, Japan. [O'Dell, S. L.; Ramsey, B. D.] NASA, Marshall Space Flight Ctr, Huntsville, AL 35812 USA. [Paerels, F.] Columbia Univ, Dept Astron, New York, NY 10027 USA. [Safi-Harb, S.; Yoshida, A.] Univ Manitoba, Dept Math & Astron, Winnipeg, MB R3T 2N2, Canada. [Sawada, M.] Aoyama Gakuin Univ, Dept Math & Phys, Sagamihara, Kanagawa 2525258, Japan. [Stawarz, L.] Jagiellonian Univ, Astron Observ, PL-30244 Krakow, Poland. [Tajima, H.] Nagoya Univ, Inst Space Earth Environm Res, Nagoya, Aichi 4648601, Japan. [Takeda, S.] Okinawa Inst Sci & Technol Grad Univ OIST, Adv Med Instrumentat Unit, Onna, Okinawa 9040495, Japan. [Tashiro, M.; Terada, Y.] Saitama Univ, Dept Phys, Saitama 3388570, Japan. [Uchiyama, H.] Shizuoka Univ, Sci Educ, Fac Educ, Shizuoka 4228529, Japan. [Uno, S.] Nihon Fukushi Univ, Fac Hlth Sci, Mihama, Aichi 4750012, Japan. [Werner, N.] MTA Eotvos Univ Lendulet Hot Universe Res Grp, H-1117 Budapest, Hungary. [Werner, N.] Masaryk Univ, Fac Sci, Dept Theoret Phys & Astrophys, CS-61137 Brno, Czech Republic. [Wik, D. R.] Johns Hopkins Univ, Dept Phys & Astron, Baltimore, MD 21218 USA. RP Tamura, K (reprint author), Nagoya Univ, Dept Phys, Nagoya, Aichi 4648602, Japan.; Kilbourne, CA; Markevitch, M (reprint author), NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. EM caroline.a.kilbourne@nasa.gov; maxim.markevitch@nasa.gov; tamura.takayuki@jaxa.jp FU NASA Science Mission Directorate; DoE; NASA [NNX15AM19G]; LLNL [DE-AC5207NA27344]; NASA grants; European Space Agency; CNES; Centre National d'Etudes Spatiales; NWO; Netherlands Organization for Scientific Research; Swiss Secretariat for Education, Research and Innovation SERI; ESA's PRODEX programme; Canadian Space Agency; JSPS/MEXT KAKENHI [15H02070, 15K05107, 23340071, 26109506, 24103002, 25400236, 25800119, 25400237, 25287042, 24540229, 25105516, 23540280, 25400235, 25247028, 26800095, 25400231, 26220703, 24105007, 23340055, 15H00773, 23000004, 15H02090, 15K17610, 15H05438, 15H00785, 24540232]; JSPS International Research Fellowship; STFC [ST/L00075X/1]; JAXA International Top Young Fellowship; UK Science and Technology Funding Council (STFC) grant [ST/J003697/2]; ERC Advanced Grant [340442]; Hungarian Academy of Sciences [LP2016-11]; [DEAC376SF00515] FX We are grateful to the referee for insightful comments that improved the paper. We thank the JSPS Core-to-Core Program for support. We acknowledge all the JAXA members who have contributed to the Astro-H (Hitomi) project. All U.S. members gratefully acknowledge support through the NASA Science Mission Directorate. Stanford and SLAC members acknowledge support via DoE contract to SLAC National Accelerator Laboratory DEAC376SF00515 and NASA grant NNX15AM19G. Part of this work was performed under the auspices of the U.S. DoE by LLNL under Contract DE-AC5207NA27344 and also supported by NASA grants to LLNL.Support from the European Space Agency is gratefully acknowledged. French members acknowledge support from CNES, the Centre National d'Etudes Spatiales. SRON is supported by NWO, the Netherlands Organization for Scientific Research. Swiss team acknowledges support of the Swiss Secretariat for Education, Research and Innovation SERI and ESA's PRODEX programme. The Canadian Space Agency is acknowledged for the support of Canadian members. We acknowledge support from JSPS/MEXT KAKENHI grant numbers 15H02070, 15K05107, 23340071, 26109506, 24103002, 25400236, 25800119, 25400237, 25287042, 24540229, 25105516, 23540280, 25400235, 25247028, 26800095, 25400231, 25247028, 26220703, 24105007, 23340055, 15H00773, 23000004 15H02090, 15K17610, 15H05438, 15H00785, and 24540232. H. Akamatsu acknowledges support of NWO via Veni grant. M. Axelsson acknowledges JSPS International Research Fellowship. C.D. acknowledges STFC funding under grant ST/L00075X/1.P.G. acknowledges JAXA International Top Young Fellowship and UK Science and Technology Funding Council (STFC) grant ST/J003697/2. A.C.F., C.P., and H.R. acknowledge support from ERC Advanced Grant Feedback 340442. N.W. has been supported by the Lendulet LP2016-11 grant from the Hungarian Academy of Sciences. We thank contributions by many companies, including, in particular, NEC, Mitsubishi Heavy Industries, Sumitomo Heavy Industries, and Japan Aviation Electronics Industry. NR 31 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2041-8205 EI 2041-8213 J9 ASTROPHYS J LETT JI Astrophys. J. Lett. PD MAR 1 PY 2017 VL 837 IS 1 AR L15 DI 10.3847/2041-8213/aa61fa PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EN6OF UT WOS:000396122600001 ER PT J AU Gomez, J AF Gomez, Javier TI The Mirror Nuclei H-3 and He-3 Program at JLab 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 INELASTIC ELECTRON-SCATTERING; NEUTRON STRUCTURE-FUNCTION; A-DEPENDENCE; FORM-FACTORS; DEUTERIUM; PROTON AB Using electron beam energies of up to 11GeV, Jefferson Lab plans to carry out in the near future a group of four experiments involving the mirror nuclei (3)Hand He-3. The experiments aim to, (A) extract the deep inelastic neutron to proton structure function ratio F-2(n)/F-2(p) (and u/d quark distributions) for 0.2 <= x <= 0.9, (B) study the isospin structure of two-nucleon and search for three-nucleon Short Range Correlations (SRC) for x < 3, (C) measure the proton momentum distribution of both nuclei at x = 1.2 to further our understanding of SRCs in the few-body and (D) extract the charge radii of both nuclei at Q(2) <= 0.1GeV(2). C1 [Gomez, Javier] Thomas Jefferson Natl Accelerator Facil, Newport News, VA USA. RP Gomez, J (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA USA. EM gomez@jlab.org NR 25 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 DI 10.1007/s00601-017-1268-4 PG 9 WC Physics, Multidisciplinary SC Physics GA EN6LJ UT WOS:000396115200040 ER PT J AU Petreczky, P Young, C AF Petreczky, Peter Young, Clint TI Sequential Bottomonium Production at High Temperatures SO FEW-BODY SYSTEMS LA English DT Article; Proceedings Paper CT Workshop on New Observables in Quarkonium Production CY FEB 28-MAR 04, 2016 CL ECT, Trento, ITALY HO ECT ID QUARK-GLUON PLASMA; SUPPRESSION; COLLISIONS AB Bottomonium production in heavy ion collisions is modified compared with any simple extrapolation from elementary collisions. This modification is most likely caused by the presence of a deconfined system of quarks and gluons for times of several fm/c. In such a medium, bottomonium can be destroyed, but the constituent bottom quarks will likely stay spatially correlated due to small mean free paths in this system. With these facts in mind, we describe bottomonium formation with a coupled set of equations. A rate equation describes the destruction of Upsilon(1S) particles, while a Langevin equation describes how the bottom quarks stay correlated for a sufficiently long time so that recombination into bottomonia is possible. We show that within this approach it is possible to understand the magnitude of Upsilon(1S) suppression in heavy ion collisions and the larger suppression of the Upsilon(2S) state, implying that the reduction in the ratio of Upsilon(1S)/Upsilon(2S) yield in heavy ion collision does not necessarily correspond to the sequential melting picture. C1 [Petreczky, Peter] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Young, Clint] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Young, Clint] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. RP Petreczky, P (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. EM petreczk@quark.phy.bnl.gov; clintf.young@gmail.com FU Department of Energy [DE-FG02-03ER41259, DE-SC0012704] FX This work was supported by the Department of Energy through Grant Number DE-FG02-03ER41259 and Contract No. DE-SC0012704. NR 39 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 DI 10.1007/s00601-016-1188-8 PG 7 WC Physics, Multidisciplinary SC Physics GA EN6LJ UT WOS:000396115200004 ER PT J AU Saltiel, S Selvadurai, PA Bonner, BP Glaser, SD Ajo-Franklin, JB AF Saltiel, Seth Selvadurai, Paul A. Bonner, Brian P. Glaser, Steven D. Ajo-Franklin, Jonathan B. TI Experimental development of low-frequency shear modulus and attenuation measurements in mated rock fractures: Shear mechanics due to asperity contact area changes with normal stress SO GEOPHYSICS LA English DT Article ID SEISMIC-WAVES; LABORATORY MEASUREMENTS; ULTRASONIC VELOCITY; SATURATED ROCKS; ROUGH SURFACES; ELASTIC-WAVES; HIGH-PRESSURE; DISPERSION; GRANITE; PROPAGATION AB Reservoir core measurements can help guide seismic monitoring of fluid-induced pressure variations in tight fractured reservoirs, including those targeted for supercritical CO2 injection. We have developed the first seismic-frequency "room-dry" measurements of fracture-specific shear stiffness, using artificially fractured standard granite samples with different degrees of mating, a well-mated tensile fracture from a dolomite reservoir core, as well as simple roughened polymethyl methacrylate (PMMA) surfaces. We have adapted a low-frequency (0.01-100 Hz) shear modulus and attenuation apparatus to explore the seismic signature of fractures and understand the mechanics of asperity contacts under a range of normal stress conditions. Our instrument is unique in its ability to measure at low-normal stresses (0.5-20 MPa), simulating "open" fractures in shallow or high-fluid-pressure reservoirs. The accuracy of our instrument is demonstrated by calibration and comparison with ultrasonic measurements and low-frequency direct shear measurements of intact samples from the literature. Pressure-sensitive film was used to measure real contact area of the fracture surfaces. The fractured shear modulus for most of the samples shows an exponential dependence on the real contact area. A simple numerical model, with one bonded circular asperity, predicts this behavior and matches the data for the simple PMMA surfaces. The rock surfaces reach their intact moduli at lower contact area than themodel predicts, likely due to more complex geometry. Finally, we apply our results to a linear-slip interface model to estimate reflection coefficients and calculate S-wave time delays due to the lowerwave velocities through the fractured zone. We find that cross-well surveys could detect even well-mated hard-rock fractures, assuming the availability of high-repeatability acquisition systems. C1 [Saltiel, Seth; Bonner, Brian P.; Glaser, Steven D.; Ajo-Franklin, Jonathan B.] Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Berkeley, CA USA. [Saltiel, Seth] Univ Calif Berkeley, Earth & Planetary Sci Dept, Berkeley, CA USA. [Selvadurai, Paul A.; Glaser, Steven D.] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA USA. RP Saltiel, S (reprint author), Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Berkeley, CA USA. EM ssaltiel@lbl.gov; pa.selvadurai@gmail.com; bpbonner@lbl.gov; glaser@berkeley.edu; jbajo-franklin@lbl.gov OI Saltiel, Seth/0000-0002-8058-6894 FU Big Sky Carbon Sequestration Partnership (BSCSP) by the U.S. Department of Energy; National Energy Technology Laboratory [DE-FC26-05NT42587]; National Science Foundation [CMMI-1131582]; National Science and Engineering Research Council of Canada [PGSD3-391943-2010] FX This research was funded as part of the Big Sky Carbon Sequestration Partnership (BSCSP) by the U.S. Department of Energy and the National Energy Technology Laboratory through award number DE-FC26-05NT42587. We would like to thank L. Spangler and the BSCSP leadership for access to the Duperow sample discussed in this paper. We would also like to thank S. Nakagawa, who provided useful discussion and essential characterization help in the laboratory, R. Lakes, who provided access to data, B. Buffet, who provided useful suggestions and discussion, D. Swantek, who contributed to the instrument schematic, C. O. Boro, who provided design and fabrication expertise during the early stages of the effort, and I. Jackson and an anonymous reviewer, who provided valuable reviews. P. A. Selvadurai would like to acknowledge the support of the National Science Foundation (grant no. CMMI-1131582) and the National Science and Engineering Research Council of Canada (grant no. PGSD3-391943-2010). NR 107 TC 0 Z9 0 U1 1 U2 1 PU SOC EXPLORATION GEOPHYSICISTS PI TULSA PA 8801 S YALE ST, TULSA, OK 74137 USA SN 0016-8033 EI 1942-2156 J9 GEOPHYSICS JI Geophysics PD MAR-APR PY 2017 VL 82 IS 2 BP M19 EP M36 DI 10.1190/GEO2016-0199.1 PG 18 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EO7DU UT WOS:000396852200029 ER PT J AU Huang, WL Wang, RQ Yuan, YM Gan, SW Chen, YK AF Huang, Weilin Wang, Runqiu Yuan, Yimin Gan, Shuwei Chen, Yangkang TI Signal extraction using randomized-order multichannel singular spectrum analysis SO GEOPHYSICS LA English DT Article ID EMPIRICAL-MODE DECOMPOSITION; SEISMIC DATA RECONSTRUCTION; SEISLET TRANSFORM; NOISE ATTENUATION; RADON-TRANSFORM; REDUCTION; INTERPOLATION; FILTER AB Multichannel singular spectrum analysis (MSSA) is an effective algorithm for random noise attenuation; however, it cannot be used to suppress coherent noise. This limitation results from the fact that the conventional MSSA method cannot distinguish between useful signals and coherent noise in the singular spectrum. We have developed a randomization operator to disperse the energy of the coherent noise in the time-space domain. Furthermore, we have developed a novel algorithm for the extraction of useful signals, i.e., for simultaneous random and coherent noise attenuation, by introducing a randomization operator into the conventional MSSA algorithm. In this method, which we call randomized-order MSSA, the traces along the trajectory of each signal component are randomly rearranged. Two ways to extract the trajectories of different signal components are investigated. The first is based on picking the extrema of the upper envelopes, a method that is also constrained by local and global gradients. The second is based on dip scanning in local processing windows, also known as the Radon method. The proposed algorithm can be applied in 2D and 3D data sets to extract different coherent signal components or to attenuate ground roll and multiples. Different synthetic and field data examples demonstrate the successful performance of the proposed method. C1 [Huang, Weilin; Wang, Runqiu; Yuan, Yimin; Gan, Shuwei] China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing, Peoples R China. [Chen, Yangkang] Univ Texas, Austin, TX USA. [Chen, Yangkang] Natl Ctr Computat Sci, Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Huang, WL (reprint author), China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing, Peoples R China. EM cup_hwl@126.com; wrq@cup.edu.cn; 1442116771@qq.com; gsw19900128@126.com; ykchen@utexas.edu FU National Basic Research Program of China (973 Program) [2013CB228602]; Texas Consortium for Computational Seismology (TCCS) FX The authors would like to thank J. Shragge, N. Gulunay, M. Zhang, and six anonymous reviewers for their constructive suggestions. This work was supported by the National Basic Research Program of China (973 Program, grant no. 2013CB228602). Y. Chen is financially supported by the Texas Consortium for Computational Seismology (TCCS). NR 54 TC 0 Z9 0 U1 2 U2 2 PU SOC EXPLORATION GEOPHYSICISTS PI TULSA PA 8801 S YALE ST, TULSA, OK 74137 USA SN 0016-8033 EI 1942-2156 J9 GEOPHYSICS JI Geophysics PD MAR-APR PY 2017 VL 82 IS 2 BP V69 EP V84 DI 10.1190/GEO2015-0708.1 PG 16 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EO7DU UT WOS:000396852200052 ER PT J AU Mahbooba, Z West, H Harrysson, O Wojcieszynski, A Dehoff, R Nandwana, P Horn, T AF Mahbooba, Zaynab West, Harvey Harrysson, Ola Wojcieszynski, Andrzej Dehoff, Ryan Nandwana, Peeyush Horn, Timothy TI Effect of Hypoeutectic Boron Additions on the Grain Size and Mechanical Properties of Ti-6Al-4V Manufactured with Powder Bed Electron Beam Additive Manufacturing SO JOM LA English DT Article ID CAST TITANIUM-ALLOYS; MELTED TI-6AL-4V; MELTING EBM; INCONEL 718; MICROSTRUCTURE; BEHAVIOR; TEXTURE; ORIENTATION; DUCTILITY; FATIGUE AB In additive manufacturing, microstructural control is feasible via processing parameter alteration. However, the window for parameter variation for certain materials, such as Ti-6Al-4V, is limited, and alternative methods must be employed to customize microstructures. Grain refinement and homogenization in cast titanium alloys has been demonstrated through the addition of hypoeutectic concentrations of boron. This work explores the influence of 0.00 wt.%, 0.25 wt.%, 0.50 wt.%, and 1.0 wt.% boron additions on the microstructure and bulk mechanical properties of Ti-6Al-4V samples fabricated in an Arcam A2 electron beam melting (EBM) system with commercial processing parameters for Ti-6Al-4V. Analyses of EBM fabricated Ti-6Al-4V + B indicate that the addition of 0.25-1.0 wt.% boron progressively refines the grain structure, and it improves hardness and elastic modulus. Despite a reduction in size, the beta grain structure remained columnar as a result of directional heat transfer during EBM fabrication. C1 [Mahbooba, Zaynab; West, Harvey; Harrysson, Ola; Horn, Timothy] North Carolina State Univ, Ctr Addit Mfg & Logist, Raleigh, NC 27695 USA. [Wojcieszynski, Andrzej] ATI Powder Met, Robinson, PA USA. [Dehoff, Ryan; Nandwana, Peeyush] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Horn, T (reprint author), North Carolina State Univ, Ctr Addit Mfg & Logist, Raleigh, NC 27695 USA. EM tjhorn.ims@gmail.com FU Center for Additive Manufacturing and Logistics FX The authors declare that they have no conflict of interest. This work was funded by the Center for Additive Manufacturing and Logistics. The authors wish to thank ATI Specialty Materials for providing the materials used in this study. NR 30 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD MAR PY 2017 VL 69 IS 3 BP 472 EP 478 DI 10.1007/s11837-016-2210-9 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA EM0PF UT WOS:000395019500005 ER PT J AU Hehr, A Wenning, J Terrani, K Babu, SS Norfolk, M AF Hehr, Adam Wenning, Justin Terrani, Kurt Babu, Sudarsanam Suresh Norfolk, Mark TI Five-Axis Ultrasonic Additive Manufacturing for Nuclear Component Manufacture SO JOM LA English DT Article ID CONSOLIDATION; POWER AB Ultrasonic additive manufacturing (UAM) is a three-dimensional metal printing technology which uses high-frequency vibrations to scrub and weld together both similar and dissimilar metal foils. There is no melting in the process and no special atmosphere requirements are needed. Consequently, dissimilar metals can be joined with little to no intermetallic compound formation, and large components can be manufactured. These attributes have the potential to transform manufacturing of nuclear reactor core components such as control elements for the High Flux Isotope Reactor at Oak Ridge National Laboratory. These components are hybrid structures consisting of an outer cladding layer in contact with the coolant with neutron-absorbing materials inside, such as neutron poisons for reactor control purposes. UAM systems are built into a computer numerical control (CNC) framework to utilize intermittent subtractive processes. These subtractive processes are used to introduce internal features as the component is being built and for net shaping. The CNC framework is also used for controlling the motion of the welding operation. It is demonstrated here that curved components with embedded features can be produced using a five-axis code for the welder for the first time. C1 [Hehr, Adam; Wenning, Justin; Norfolk, Mark] Fabrisonic LLC, Columbus, OH 43221 USA. [Terrani, Kurt; Babu, Sudarsanam Suresh] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Babu, Sudarsanam Suresh] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. RP Hehr, A (reprint author), Fabrisonic LLC, Columbus, OH 43221 USA. EM ahehr@fabrisonic.com FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; Department of Energy Office of Science, Basic Energy Sciences FX Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy. The aid and technical insight of James Kiggans, Ronald Swain, Troy Jensen, Dan Pinkston and Chris Bryan at ORNL is gratefully acknowledged. HFIR is funded by the Department of Energy Office of Science, Basic Energy Sciences. NR 19 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD MAR PY 2017 VL 69 IS 3 BP 485 EP 490 DI 10.1007/s11837-016-2205-6 PG 6 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA EM0PF UT WOS:000395019500007 ER PT J AU Kirka, MM Lee, Y Greeley, DA Okello, A Goin, MJ Pearce, MT Dehoff, RR AF Kirka, M. M. Lee, Y. Greeley, D. A. Okello, A. Goin, M. J. Pearce, M. T. Dehoff, R. R. TI Strategy for Texture Management in Metals Additive Manufacturing SO JOM LA English DT Article ID NICKEL-BASED SUPERALLOY; INCONEL 718; MICROSTRUCTURE; EVOLUTION AB Additive manufacturing (AM) technologies have long been recognized for their ability to fabricate complex geometric components directly from models conceptualized through computers, allowing for complicated designs and assemblies to be fabricated at lower costs, with shorter time to market, and improved function. Lacking behind the design complexity aspect is the ability to fully exploit AM processes for control over texture within AM components. Currently, standard heat-fill strategies utilized in AM processes result in largely columnar grain structures. Proposed in this work is a point heat source fill for the electron beam melting (EBM) process through which the texture in AM materials can be controlled. Through this point heat source strategy, the ability to form either columnar or equiaxed grain structures upon solidification through changes in the process parameters associated with the point heat source fill is demonstrated for the nickel-base superalloy, Inconel 718. Mechanically, the material is demonstrated to exhibit either anisotropic properties for the columnar-grained material fabricated through using the standard raster scan of the EBM process or isotropic properties for the equiaxed material fabricated using the point heat source fill. C1 [Kirka, M. M.; Lee, Y.; Greeley, D. A.; Okello, A.; Goin, M. J.; Pearce, M. T.; Dehoff, R. R.] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37932 USA. [Kirka, M. M.; Lee, Y.; Okello, A.; Dehoff, R. R.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA. RP Kirka, MM (reprint author), Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37932 USA.; Kirka, MM (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA. EM kirkamm@ornl.gov FU US Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT-Battelle, LLC. FX This research sponsored by the US Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle, LLC. NR 21 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD MAR PY 2017 VL 69 IS 3 BP 523 EP 531 DI 10.1007/s11837-017-2264-3 PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA EM0PF UT WOS:000395019500012 ER PT J AU Bol'shakov, AA Mao, XL Russo, RE AF Bol'shakov, Alexander A. Mao, Xianglei Russo, Richard E. TI Spectral emission enhancement by an electric pulse for LIBS and LAMIS SO JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY LA English DT Article ID INDUCED BREAKDOWN SPECTROSCOPY; MOLECULAR ISOTOPIC SPECTROMETRY; LASER-INDUCED PLASMA; SECONDARY EXCITATION SOURCE; PRESSURE GLOW-DISCHARGE; OPTICAL-EMISSION; STEEL ANALYSIS; LINE LISTS; BANDS; QUANTIFICATION AB Enhancement of the emission intensity by a secondary electric pulse following a laser ablation pulse was investigated in application to the chemical analysis by Laser-Induced Breakdown Spectroscopy (LIBS) and Laser Ablation Molecular Isotopic Spectrometry (LAMIS). A stable reheating pulsed discharge presumably sustained in a diffuse glow regime at atmospheric pressure was demonstrated as a rational approach to increase the sensitivity of the optical emission analysis over the conventional single-pulse laser ablation techniques. The enhancement in the emission intensity was illustrated by several examples of both atomic (Ca, Na) and molecular (OH, AlO, CaF) emission in LIBS and LAMIS, respectively. Especially large emission enhancement was realized for isotopologues (OH)-O-16, (OH)-O-18 and (OD)-O-16 at the transition A(2)Sigma(+)/X-2 Pi(i) (1-0) with clearly resolved lines of their rotational branches. An increase in rotational temperature from 3370 to 4560 K was measured subsequently to the reheating of plasma by a pulsed electric discharge. Such reheating can be especially useful for the minimally destructive analysis, chemical mapping and depth profiling by LIBS. Enhancement in the emission intensity of CaF can be used for further reduction of the detection limits in fluorine determination. A brief review of the earlier publications on the cross-excitation by an electric pulse after laser ablation is provided and a comparison is made to the similar reheating of the ablation plasma in double-pulse LIBS. C1 [Bol'shakov, Alexander A.; Russo, Richard E.] Appl Spectra Inc, 46665 Fremont Blvd, Fremont, CA 94538 USA. [Mao, Xianglei; Russo, Richard E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Russo, RE (reprint author), Appl Spectra Inc, 46665 Fremont Blvd, Fremont, CA 94538 USA.; Russo, RE (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM rerusso@lbl.gov OI Bol'shakov, Alexander/0000-0002-6034-7079 FU NASA SBIR program [NNX14CA03C]; Defense Nuclear Nonproliferation Research and Development Office; Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was funded by NASA SBIR program through the contract no. NNX14CA03C granted to Applied Spectra, Inc. The work at the Lawrence Berkeley National Laboratory was supported by the Defense Nuclear Nonproliferation Research and Development Office and the Office of Basic Energy Sciences of the U.S. Department of Energy under contract number DE-AC02-05CH11231. NR 65 TC 0 Z9 0 U1 1 U2 1 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0267-9477 EI 1364-5544 J9 J ANAL ATOM SPECTROM JI J. Anal. At. Spectrom. PD MAR 1 PY 2017 VL 32 IS 3 BP 657 EP 670 DI 10.1039/c6ja00436a PG 14 WC Chemistry, Analytical; Spectroscopy SC Chemistry; Spectroscopy GA EN8YV UT WOS:000396286900016 ER PT J AU Zhang, XD Vesselinov, VV AF Zhang, Xiaodong Vesselinov, Velimir V. TI Integrated modeling approach for optimal management of water, energy and food security nexus SO ADVANCES IN WATER RESOURCES LA English DT Article DE Water-energy-food nexus; Socioeconomic demands; Environmental impacts; Modeling; Optimal management; GHG emission control ID CARBON SEQUESTRATION; PROGRAMMING APPROACH; POWER-GENERATION; UNITED-STATES; SYSTEMS; OPTIMIZATION; STRATEGIES; SCENARIOS; AGRICULTURE; PERSPECTIVE AB Water, energy and food (WEF) are inextricably interrelated. Effective planning and management of limited WEF resources to meet current and future socioeconomic demands for sustainable development is challenging. WEF production/delivery may also produce environmental impacts; as a result, green-house-gas emission control will impact WEF nexus management as well. Nexus management for WEF security necessitates integrated tools for predictive analysis that are capable of identifying the tradeoffs among various sectors, generating cost-effective planning and management strategies and policies. To address these needs, we have developed an integrated model analysis framework and tool called WEFO. WEFO provides a multi-period socioeconomic model for predicting how to satisfy WEF demands based on model inputs representing productions costs, socioeconomic demands, and environmental controls. WEFO is applied to quantitatively analyze the interrelationships and trade-offs among system components including energy supply, electricity generation, water supply-demand, food production as well as mitigation of environmental impacts. WEFO is demonstrated to solve a hypothetical nexus management problem consistent with real-world management scenarios. Model parameters are analyzed using global sensitivity analysis and their effects on total system cost are quantified. The obtained results demonstrate how these types of analyses can be helpful for decision-makers and stakeholders to make cost-effective decisions for optimal WEF management. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Zhang, Xiaodong; Vesselinov, Velimir V.] Los Alamos Natl Lab, Earth & Environm Sci Div, Computat Earth Sci EES 16, Los Alamos, NM 87544 USA. RP Zhang, XD (reprint author), Los Alamos Natl Lab, Earth & Environm Sci Div, Computat Earth Sci EES 16, Los Alamos, NM 87544 USA. EM gerryzxd@gmail.com FU Los Alamos National Laboratory FX The authors would like to thank the support from Director funded Postdoctoral Fellowship at Los Alamos National Laboratory. We are appreciative of the Editors and anonymous reviewers for their insightful comments and suggestions. NR 56 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0309-1708 EI 1872-9657 J9 ADV WATER RESOUR JI Adv. Water Resour. PD MAR PY 2017 VL 101 BP 1 EP 10 DI 10.1016/j.advwatres.2016.12.017 PG 10 WC Water Resources SC Water Resources GA EN2PY UT WOS:000395853600001 ER PT J AU Dale, VH Kline, KL AF Dale, Virginia H. Kline, Keith L. TI Interactive posters: A valuable means of enhancing communication and learning about productive paths toward sustainable bioenergy SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Editorial Material ID KNOWLEDGE TRANSFER; PRESENTATIONS AB Interactive posters that require audience engagement are an effective means of communicating and exchanging information. Virginia Dale and Keith Kline discuss how they can be used to actively solicit opinions and visualize progress toward bioenergy sustainability C1 [Dale, Virginia H.; Kline, Keith L.] Oak Ridge Natl Lab, Div Environm Sci, Ctr Bioenergy Sustainabil, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Dale, VH; Kline, KL (reprint author), Oak Ridge Natl Lab, Div Environm Sci, Ctr Bioenergy Sustainabil, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM dalevh@ornl.gov; klkline@ornl.gov FU US Department of Energy (DOE) under the Bioenergy Technologies Office; DOE [DE-AC05-00OR22725] FX This research was supported by the US Department of Energy (DOE) under the Bioenergy Technologies Office. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for DOE under contract DE-AC05-00OR22725. Comments on an earlier draft by C. Tat Smith and Yetta Jager and the assistance of Emma Tobin in displaying the poster are appreciated. NR 12 TC 0 Z9 0 U1 0 U2 0 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD MAR-APR PY 2017 VL 11 IS 2 BP 243 EP 246 DI 10.1002/bbb.1753 PG 4 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EM6EJ UT WOS:000395405300012 ER PT J AU Dunn, JB Merz, D Copenhaver, KL Mueller, S AF Dunn, Jennifer B. Merz, Dylan Copenhaver, Ken L. Mueller, Steffen TI Measured extent of agricultural expansion depends on analysis technique SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE land-use change; LUC; CDL; NAIP ID LAND-USE CHANGE; UNITED-STATES; CROPLAND AB Concern is rising that ecologically important, carbon-rich natural lands in the United States are losing ground to agriculture. We investigate how quantitative assessments of historical land-use change (LUC) to address this concern differ in their conclusions depending on the data set used through an examination of LUC between 2006 and 2014 in 20 counties in the Prairie Pothole Region using the Cropland Data Layer, a modified Cropland Data Layer dataset, data from the National Agricultural Imagery Program, and in-person ground-truthing. The Cropland Data Layer analyses overwhelmingly returned the largest amount of LUC with associated error that limits drawing conclusions from it. Analysis with visual imagery estimated a fraction of this LUC. Clearly, analysis technique drives understanding of the measured extent of LUC; different techniques produce vastly different results that would inform land management policy in strikingly different ways. Best practice guidelines are needed. (c) 2017 The Authors. Biofuels, Bioproducts and Biorefining published by Society of Chemical Industry and John Wiley & Sons, Ltd. C1 [Dunn, Jennifer B.] Argonne Natl Lab, Biofuel Anal, 9700 S Cass Ave, Argonne, IL 60439 USA. [Merz, Dylan] Genscape Inc, Agr & Biofuels Dept, Louisville, KY USA. [Copenhaver, Ken L.] Genscape Inc, Louisville, KY USA. [Mueller, Steffen] Univ Illinois, Chicago Energy Resources Ctr, Chicago, IL USA. [Mueller, Steffen] Univ Illinois, Bioenergy Res Grp, Chicago, IL USA. RP Dunn, JB (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jdunn@anl.gov FU Bioenergy Technologies Office (BETO) of the Office of Energy Efficiency and Renewable Energy of the United States Department of Energy [DE-AC02-06CH11357] FX This work was supported by the Bioenergy Technologies Office (BETO) of the Office of Energy Efficiency and Renewable Energy of the United States Department of Energy, under contract DE-AC02-06CH11357. We thank Kristen Johnson, Alicia Lindauer, and Zia Haq of BETO for support and guidance. Data used in the analyses are available at a public website (http://www.erc.uic.edu/biofuels-bioenergy/MN-ND-SD-20cty). Author contributions are as follows. D. Merz conducted the NAIP analysis. K. Copenhaver conducted the CDL analyses. S. Mueller conducted the ground-truthing trip. J. Dunn organized the analysis and wrote the manuscript in collaboration with the other authors. NR 21 TC 0 Z9 0 U1 0 U2 0 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD MAR-APR PY 2017 VL 11 IS 2 BP 247 EP 257 DI 10.1002/bbb.1750 PG 11 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EM6EJ UT WOS:000395405300013 ER PT J AU Adom, FK Dunn, JB AF Adom, Felix K. Dunn, Jennifer B. TI Life cycle analysis of corn-stover-derived polymer-grade l-lactic acid and ethyl lactate: greenhouse gas emissions and fossil energy consumption SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE bioproducts; greenhouse gases; fermentation; fossil energy consumption; corn stover; bio-based content ID BIOPRODUCTS; POLYLACTIDE; BIOFUELS AB Co-production of high-value chemicals with biofuels could improve the economic viability of biorefineries while reducing biofuel life-cycle greenhouse gas (GHG) emissions and fossil energy consumption (FEC). Polymer-grade lactic acid (PGLA) is a high-potential bioproduct currently produced from first-generation feedstocks. Opportunity exists to enhance its environmental performance using cellulosic feedstocks. Moreover, ethyl lactate can be used as a functional replacement for high-volume, energy-intensive, and emissions-intensive petroleum-derived chemicals such as N-methyl-2-pyrrolidone and ethyl acetate. Based on material and energy flows from Aspen Plus process models that we incorporated into the Greenhouse gases, Regulated Emissions, and Energy use in Transportation (GREET) model's bioproducts module, we developed life-cycle GHG emissions and FEC estimates for ethyl lactate and PGLA produced from corn stover. We compared these results to those for fossil-fuel-derived counterparts, identified key LCA drivers, and explored the impact of end-of-life assumptions on LCA results. Irrespective of the end-of-life assumption, all the bioproducts demonstrated lower life-cycle FEC (10-72%) and GHG emissions (23-90%) than fossil-derived compounds for which they could serve as a functional replacement. Additionally, we reviewed the role of LCA in three major bioproduct sustainability certification schemes (the BioPreferred Program, the Roundtable on Sustainable Biomaterials, and International Sustainability and Carbon Certification Plus). None mandate an LCA of the bioproduct to assess whether, across the supply chain, these products offer environmental benefits as compared to conventional chemicals they could displace either directly or functionally. (c) 2016 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Adom, Felix K.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Dunn, Jennifer B.] Argonne Natl Lab, Biofuel Anal Team, Argonne, IL 60439 USA. RP Dunn, JB (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jdunn@anl.gov FU Argonne National Laboratory, a U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; Department of Energy FX Manuscript Authored by UChicago Argonne LLC, operator of Argonne National Laboratory, a U.S. Department of Energy Office of Science laboratory, under contract Number 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. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. NR 32 TC 0 Z9 0 U1 4 U2 4 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD MAR-APR PY 2017 VL 11 IS 2 BP 258 EP 268 DI 10.1002/bbb.1734 PG 11 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EM6EJ UT WOS:000395405300014 ER PT J AU Karatzos, S van Dyk, JS McMillan, JD Saddler, J AF Karatzos, Sergios van Dyk, J. Susan McMillan, James D. Saddler, Jack TI Drop-in biofuel production via conventional (lipid/fatty acid) and advanced (biomass) routes. Part I SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Review DE drop-in biofuels; bioconversion; thermochemical; biochemical conversion; conventional; advanced biofuels; biojet ID TRANSPORTATION FUELS; SYNGAS FERMENTATION; HYDROGEN; ALKANES; BUTANOL AB Drop-in biofuels that are functionally identical to petroleum fuels and fully compatible with existing infrastructure' are needed for sectors such as aviation where biofuels such as bioethanol/biodiesel cannot be used. The technologies used to produce drop-in biofuels can be grouped into the four categories: oleochemical, thermochemical, biochemical, and hybrid technologies. Commercial volumes of conventional drop-in biofuels are currently produced through the oleochemical pathway, to make products such as renewable diesel and biojet fuel. However, the cost, sustainability, and availability of the lipid/fatty acid feedstocks are significant challenges that need to be addressed. In the longer-term, it is likely that commercial growth in drop-in biofuels will be based on lignocellulosic feedstocks. However, these technologies have been slow to develop and have been hampered by several technoeconomic challenges. For example, the gasification/Fischer-Tropsch (FT) synthesis route suffers from high capital costs and economies of scale difficulties, while the economical production of high quality syngas remains a significant challenge. Although pyrolysis/hydrothermal liquefaction (HTL) based technologies are promising, the upgrading of pyrolysis oils to higher specification fuels has encountered several technical challenges, such as high catalyst cost and short catalyst lifespan. Biochemical routes to drop-in fuels have the advantage of producing single molecules with simple chemistry. However, the high value of these molecules in other markets such as renewable chemical precursors and fragrances will limit their use for fuel. In the near-term, (1-5 years) it is likely that, conventional' drop-in biofuels will be produced predominantly via the oleochemical route, due to the relative simplicity and maturity of this pathway. (c) 2017 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Karatzos, Sergios; van Dyk, J. Susan; Saddler, Jack] Univ British Columbia, IEA Bioenergy Task 39, Vancouver, BC, Canada. [Karatzos, Sergios; van Dyk, J. Susan; Saddler, Jack] Univ British Columbia, Forest Prod Biotechnol Bioenergy Grp, Vancouver, BC, Canada. [McMillan, James D.] IEA Bioenergy Task 39, Denver, CO USA. [McMillan, James D.] Natl Renewable Energy Lab, Denver, CO USA. RP Saddler, J (reprint author), Univ British Columbia, Forest Prod Biotechnol Bioenergy Grp, Forest Sci Ctr, 4th Floor,4042-2424 Main Mall, Vancouver, BC V6T 1Z4, Canada. EM jack.saddler@ubc.ca NR 39 TC 0 Z9 0 U1 3 U2 3 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD MAR-APR PY 2017 VL 11 IS 2 BP 344 EP 362 DI 10.1002/bbb.1746 PG 19 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EM6EJ UT WOS:000395405300020 ER PT J AU Sebastian, A Loots, GG AF Sebastian, Aimy Loots, Gabriela G. TI Transcriptional control of Sost in bone SO BONE LA English DT Article ID VAN-BUCHEM-DISEASE; REGULATES SCLEROSTIN EXPRESSION; RECEPTOR-RELATED PROTEIN-5; HUMAN OSTEOBLASTIC CELLS; PARATHYROID-HORMONE; GENE-EXPRESSION; DOWN-REGULATION; OSTEOGENIC RESPONSE; ANTIBODY TREATMENT; BMP ANTAGONIST AB Sclerostin is an osteocyte derived negative regulator of bone formation. A highly specific expression pattern and the exclusive bone phenotype have made Sclerostin an attractive target for therapeutic intervention in treating metabolic bone diseases such as osteoporosis and in facilitating fracture repair. Understanding the molecular mechanisms that regulate Sclerostin transcription is of great interest as it may unveil new avenues for therapeutic approaches. Such studies may also elucidate how various signaling pathways intersect to modulate bone metabolism. Here we review the current understanding of the upstream molecular mechanisms that regulate Sost/SOST transcription, in bone. (C) 2016 The Authors. Published by Elsevier Inc. This is an open access article under the a BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). C1 [Loots, Gabriela G.] Lawrence Livermore Natl Lab, Biol & Biotechnol Div, 7000 East Ave,L-452, Livermore, CA 94550 USA. Univ Calif Merced, Sch Nat Sci, Merced, CA 95343 USA. RP Loots, GG (reprint author), Lawrence Livermore Natl Lab, Biol & Biotechnol Div, 7000 East Ave,L-452, Livermore, CA 94550 USA. EM Loots1@llnl.gov FU LDRD project [16-ERD-007]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was funded by LDRD project 16-ERD-007 and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 110 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 8756-3282 EI 1873-2763 J9 BONE JI Bone PD MAR PY 2017 VL 96 BP 76 EP 84 DI 10.1016/j.bone.2016.10.009 PG 9 WC Endocrinology & Metabolism SC Endocrinology & Metabolism GA EN2OR UT WOS:000395850300011 PM 27771382 ER PT J AU Pezeshki, AM Sacci, RL Delnick, FM Aaron, DS Mench, MM AF Pezeshki, Alan M. Sacci, Robert L. Delnick, Frank M. Aaron, Douglas S. Mench, Matthew M. TI Elucidating effects of cell architecture, electrode material, and solution composition on overpotentials in redox flow batteries SO ELECTROCHIMICA ACTA LA English DT Article DE electrochemical impedance spectroscopy; redox flow battery; rate constant; impedance-resolved polarization; finite diffusion resistance ID CONSTANT-PHASE-ELEMENT; ELECTROCHEMICAL IMPEDANCE; POROUS-ELECTRODES; PERFORMANCE; SPECTROSCOPY; KINETICS; LOSSES; TRENDS; STATE AB An improved method for quantitative measurement of the charge transfer, finite diffusion, and ohmic overpotentials in redox flow batteries using electrochemical impedance spectroscopy is presented. The use of a pulse dampener in the hydraulic circuit enables the collection of impedance spectra at low frequencies with a peristaltic pump, allowing the measurement of finite diffusion resistances at operationally relevant flow rates. This method is used to resolve the rate-limiting processes for the V2+/V3+ redox couple on carbon felt and carbon paper electrodes in the vanadium redox flow battery. Carbon felt was limited by both charge transfer and ohmic resistance, while carbon paper was limited by charge transfer, finite diffusion, and ohmic resistances. The influences of vanadium concentration and flow field design also are quantified. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Pezeshki, Alan M.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Pezeshki, Alan M.] Univ Tennessee, Bredesen Ctr Interdisciplinary Res & Grad Educ, Knoxville, TN 37996 USA. [Pezeshki, Alan M.; Sacci, Robert L.; Delnick, Frank M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Aaron, Douglas S.; Mench, Matthew M.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. [Mench, Matthew M.] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. RP Mench, MM (reprint author), Univ Tennessee, 410 Dougherty Engn Bldg, Knoxville, TN 37996 USA. EM mmench@utk.edu FU Fluid Interface Reactions Structures and Transport (FIRST) Center, an Energy Frontier Research Center - U.S. Department of Energy, Officer of Science, Office of Basic Sciences FX The authors would like to acknowledge Dr. C-N. Sun for useful discussion of impedance data, C. Ludtka for development of the pulse dampener, and Dr. E.L. Redmond and Y.A. Gandomi for discussion regarding ionic resistance in the liquid electrolyte. Funding for this work was provided by the MABE department at the University of Tennessee, Knoxville. Additional personnel support for experiments and analysis (RLS) was provided by the Fluid Interface Reactions Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Officer of Science, Office of Basic Sciences. NR 33 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 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD MAR 1 PY 2017 VL 229 BP 261 EP 270 DI 10.1016/j.electacta.2017.01.056 PG 10 WC Electrochemistry SC Electrochemistry GA EN4GI UT WOS:000395965600026 ER PT J AU Coddington, M Sciano, D Fuller, J AF Coddington, Michael Sciano, Damian Fuller, Jason TI Change in Brooklyn and Queens SO IEEE POWER & ENERGY MAGAZINE LA English DT Article C1 [Coddington, Michael] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Sciano, Damian] Con Edison Co, New York, NY USA. [Fuller, Jason] Pacific Northwest Natl Lab, Richland, WA USA. RP Coddington, M (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. NR 0 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 1540-7977 EI 1558-4216 J9 IEEE POWER ENERGY M JI IEEE Power Energy Mag. PD MAR-APR PY 2017 VL 15 IS 2 BP 40 EP 47 DI 10.1109/MPE.2016.2639179 PG 8 WC Engineering, Electrical & Electronic SC Engineering GA EN6ER UT WOS:000396097800004 ER PT J AU Kroposki, B Johnson, B Zhang, YC Gevorgian, V Denholm, P Hodge, BM Hannegan, B AF Kroposki, Benjamin Johnson, Brian Zhang, Yingchen Gevorgian, Vahan Denholm, Paul Hodge, Bri-Mathias Hannegan, Bryan TI Achieving a 100% Renewable Grid SO IEEE POWER & ENERGY MAGAZINE LA English DT Article C1 [Kroposki, Benjamin; Johnson, Brian; Zhang, Yingchen; Gevorgian, Vahan; Denholm, Paul; Hodge, Bri-Mathias; Hannegan, Bryan] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Kroposki, B (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. FU U.S. Department of Energy's Solar Energy Technology Office; U.S. Department of Energy's Wind Energy Technology Office FX The authors would like to acknowledge the U.S. Department of Energy's Solar Energy Technology Office and Wind Energy Technology Office for their support funding several of the studies described in this article. NR 0 TC 0 Z9 0 U1 2 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1540-7977 EI 1558-4216 J9 IEEE POWER ENERGY M JI IEEE Power Energy Mag. PD MAR-APR PY 2017 VL 15 IS 2 BP 61 EP 73 DI 10.1109/MPE.2016.2637122 PG 13 WC Engineering, Electrical & Electronic SC Engineering GA EN6ER UT WOS:000396097800007 ER PT J AU Driessen, B Sadegh, N Kwok, K AF Driessen, Brian Sadegh, Nader Kwok, Kwan TI Bounded-input iterative learning control: Robust stabilization via a minimax approach SO INTERNATIONAL JOURNAL OF ADAPTIVE CONTROL AND SIGNAL PROCESSING LA English DT Article DE iterative learning control; robust stability; bounded inputs; minimax ID SYSTEMS; ROBOTS AB In this paper, we consider the design problem of making the convergence of the bounded-input, multi-input iterative learning controller presented in our previous work robust to errors in the model-based value of the input-output Jacobian matrix via a minimax (min-max or 'minimize the worst case') approach. We propose to minimize the worst case (largest) value of the infinity-norm of the matrix whose norm being less then unity implies convergence of the controller. This matrix is the one associated with monotonicity of a sequence of input error norms. The input-output Jacobian uncertainty is taken to be an additive linear one. Theorem 3.1 and its proof show that the worst-case infinity-norm is actually minimized by choosing either the inverse of the centroid of the set of possible input-output Jacobians or a zero matrix. And an explicit expression is given for both the criteria used to choose between the two matrices and the resulting minimum worst-case infinity norm. We showed previously that the matrix norm condition associated with monotonicity of a sequence of output-error norms is not sufficient to assure convergence of the bounded-input controller. The importance of knowing which norm condition is the relevant one is demonstrated by showing that the set of minimizers of the minimax problem formulated with the wrong norm does not contain in general minimizers of the maximum relevant norm and moreover can lead to a gain matrix that destroys the assured convergence of the bounded-input controller given in previous work. Copyright (c) 2016 John Wiley & Sons, Ltd. C1 [Driessen, Brian] Wichita State Univ, Dept Mech Engn, Wichita, KS 67260 USA. [Sadegh, Nader] Georgia Inst Technol, Dept Mech Engn, Atlanta, GA 30332 USA. [Kwok, Kwan] Sandia Natl Labs, Robot Ctr, Albuquerque, NM 87185 USA. RP Driessen, B (reprint author), Wichita State Univ, Dept Mech Engn, Wichita, KS 67260 USA. EM brian.driessen@wichita.edu FU United States Department of Energy [DE-AC04-94AL85000] FX Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94AL85000. NR 22 TC 0 Z9 0 U1 3 U2 3 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0890-6327 EI 1099-1115 J9 INT J ADAPT CONTROL JI Int. J. Adapt. Control Signal Process. PD MAR PY 2017 VL 31 IS 3 BP 417 EP 428 DI 10.1002/acs.2710 PG 12 WC Automation & Control Systems; Engineering, Electrical & Electronic SC Automation & Control Systems; Engineering GA EM7EF UT WOS:000395473600007 ER PT J AU Perras, FA Venkatesh, A Hanrahan, MP Goh, TW Huang, WY Rossini, AJ Pruski, M AF Perras, Frederic A. Venkatesh, Amrit Hanrahan, Michael P. Goh, Tian Wei Huang, Wenyu Rossini, Aaron J. Pruski, Marek TI Indirect detection of infinite-speed MAS solid-state NMR spectra SO JOURNAL OF MAGNETIC RESONANCE LA English DT Article DE Ultra-fast MAS; Magic-angle-turning; D-HMQC; Platinum NMR; Metal-organic-framework ID NUCLEAR-MAGNETIC-RESONANCE; METAL-ORGANIC FRAMEWORKS; SIDE-BAND MANIPULATION; CHEMICAL-SHIFT; ADIABATIC PULSES; SENSITIVITY ENHANCEMENT; NATURAL-ABUNDANCE; SPIN-1/2 NUCLEI; C-13 NMR; SPECTROSCOPY AB Heavy spin-1/2 nuclides are known to possess very large chemical shift anisotropies that can challenge even the most advanced magic-angle-spinning (MAS) techniques. Wide manifolds of overlapping spinning sidebands and insufficient excitation bandwidths often obfuscate meaningful spectral information and force the use of static, low-resolution solid-state (SS)NMR methods for the characterization of materials. To address these issues, we have merged fast-magic-angle-turning (MAT) and dipolar heteronuclear multiple-quantum coherence (D-HMQC) experiments to obtain D-HMQC-MAT pulse sequences which enable the rapid acquisition of 2D SSNMR spectra that correlate isotropic H-1 chemical shifts to the indirectly detected isotropic "infinite-MAS" spectra of heavy spin-1/2 nuclides. For these nuclides, the combination of fast MAS and 1H detection provides a high sensitivity, which rivals the DNP-enhanced ultra-wideline SSNMR. The new pulse sequences were used to determine the Pt coordination environments in a complex mixture of decomposition products of transplatin and in a metal-organic framework with Pt ions coordinated to the linker ligands. (C) 2017 Elsevier Inc. All rights reserved. C1 [Perras, Frederic A.; Venkatesh, Amrit; Hanrahan, Michael P.; Huang, Wenyu; Rossini, Aaron J.; Pruski, Marek] US DOE, Ames Lab, Ames, IA 50011 USA. [Venkatesh, Amrit; Hanrahan, Michael P.; Goh, Tian Wei; Huang, Wenyu; Rossini, Aaron J.; Pruski, Marek] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Pruski, M (reprint author), Iowa State Univ, Ames Lab, 230 Spedding Hall, Ames, IA 50011 USA. EM mpruski@iastate.edu FU U.S. Department of Energy, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory; Ames Laboratory (Royalty Account); Laboratory Directed Research and Development (LDRD) program at the Ames Laboratory; NSERC (Natural Sciences and Engineering Research Council of Canada); Government of Canada for a Banting Postdoctoral Fellowship; Iowa State University FX The authors thank Dr. T. Kobayashi for helpful discussions. This research is supported by the U.S. Department of Energy, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory. Ames Laboratory is operated for the DOE by Iowa State University under Contract No. DEACO2-07CH11358. AJ.R. and W.H. gratefully acknowledge startup fund support from the Ames Laboratory (Royalty Account) and Iowa State University. Partial support for F.P. is through a Spedding Fellowship funded by the Laboratory Directed Research and Development (LDRD) program at the Ames Laboratory. F.P. thanks NSERC (Natural Sciences and Engineering Research Council of Canada) and the Government of Canada for a Banting Postdoctoral Fellowship. NR 52 TC 0 Z9 0 U1 4 U2 4 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1090-7807 EI 1096-0856 J9 J MAGN RESON JI J. Magn. Reson. PD MAR PY 2017 VL 276 BP 95 EP 102 DI 10.1016/j.jmr.2017.01.010 PG 8 WC Biochemical Research Methods; Physics, Atomic, Molecular & Chemical; Spectroscopy SC Biochemistry & Molecular Biology; Physics; Spectroscopy GA EN2PG UT WOS:000395851800013 PM 28157561 ER PT J AU Collins, JT Nudell, J Navrotski, G Liu, ZP Den Hartog, P AF Collins, Jeff T. Nudell, Jeremy Navrotski, Gary Liu, Zunping Den Hartog, Patric TI Establishment of new design criteria for GlidCop((R)) X-ray absorbers SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE GlidCop((R)); thermal fatigue life; photon absorbers; high heat load; front-ends; design criteria; transient non-linear FEA AB An engineering research program has been conducted at the Advanced Photon Source (APS) in order to determine the thermomechanical conditions that lead to crack formation in GlidCop((R)), a material commonly used to fabricate X-ray absorbers at X-ray synchrotron facilities. This dispersion-strengthened copper alloy is a proprietary material and detailed technical data of interest to the synchrotron community is limited. The results from the research program have allowed new design criteria to be established for GlidCop((R)) X-ray absorbers based upon the thermomechanically induced fatigue behavior of the material. X-ray power from APS insertion devices was used to expose 30 GlidCop((R)) samples to 10000 thermal loading cycles each under various beam power conditions, and all of the samples were metallurgically examined for crack presence/geometry. In addition, an independent testing facility was hired to measure temperature-dependent mechanical data and uniaxial mechanical fatigue data for numerous GlidCop((R)) samples. Data from these studies support finite element analysis (FEA) simulation and parametric models, allowing the development of a thermal fatigue model and the establishment of new design criteria so that the thermomechanically induced fatigue life of X-ray absorbers may be predicted. It is also demonstrated how the thermal fatigue model can be used as a tool to geometrically optimize X-ray absorber designs. C1 [Collins, Jeff T.; Nudell, Jeremy; Navrotski, Gary; Liu, Zunping; Den Hartog, Patric] Argonne Natl Lab, Adv Photon Source, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Collins, JT (reprint author), Argonne Natl Lab, Adv Photon Source, 9700 South Cass Ave, Argonne, IL 60439 USA. EM collins@aps.anl.gov FU US Department of Energy, Office of Science [DE-AC02-D6CH11357] FX The authors would like to thank Mike Bosek, Kevin Knoerzer, Russ Otto, Bran Brajuskovic and Ali Khounsary for their technical efforts in the successful completion of this project. The authors would also like to thank Eric Jones from Westmoreland Mechanical Testing and Research, Inc. for his collaboration on this project. This work was supported by the US Department of Energy, Office of Science, under Contract No. DE-AC02-D6CH11357. NR 13 TC 0 Z9 0 U1 0 U2 0 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2017 VL 24 BP 402 EP 412 DI 10.1107/S1600577517001734 PN 2 PG 11 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EM1RB UT WOS:000395093600004 PM 28244433 ER PT J AU Yang, XG De Carlo, F Phatak, C Gursoy, D AF Yang, Xiaogang De Carlo, Francesco Phatak, Charudatta Gursoy, Doga TI A convolutional neural network approach to calibrating the rotation axis for X-ray computed tomography SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE tomography reconstruction; rotation axis; convolutional neural network; open-source; Python ID ROBUST FACE DETECTION; REGISTRATION; RECOGNITION AB This paper presents an algorithm to calibrate the center-of-rotation for X-ray tomography by using a machine learning approach, the Convolutional Neural Network (CNN). The algorithm shows excellent accuracy from the evaluation of synthetic data with various noise ratios. It is further validated with experimental data of four different shale samples measured at the Advanced Photon Source and at the Swiss Light Source. The results are as good as those determined by visual inspection and show better robustness than conventional methods. CNN has also great potential for reducing or removing other artifacts caused by instrument instability, detector non-linearity, etc. An open-source toolbox, which integrates the CNN methods described in this paper, is freely available through GitHub at tomography/xlearn and can be easily integrated into existing computational pipelines available at various synchrotron facilities. Source code, documentation and information on how to contribute are also provided. C1 [Yang, Xiaogang; De Carlo, Francesco; Gursoy, Doga] Argonne Natl Lab, Xray Sci Div, 9700 South Cass Ave, Lemont, IL 60439 USA. [Phatak, Charudatta] Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Lemont, IL 60439 USA. RP Yang, XG (reprint author), Argonne Natl Lab, Xray Sci Div, 9700 South Cass Ave, Lemont, IL 60439 USA. EM yangx@anl.gov FU DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX 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. NR 25 TC 0 Z9 0 U1 1 U2 1 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2017 VL 24 BP 469 EP 475 DI 10.1107/S1600577516020117 PN 2 PG 7 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EM1RB UT WOS:000395093600013 PM 28244442 ER PT J AU Ching, DJ Gursoy, D AF Ching, Daniel J. Gursoy, Doga TI XDesign: an open-source software package for designing X-ray imaging phantoms and experiments SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE tomography; data acquisition; simulation; phantom; scanning X-ray probe; reconstruction; quality; open-source; Python; experiment design ID RECONSTRUCTION; TOMOGRAPHY; PET AB The development of new methods or utilization of current X-ray computed tomography methods is impeded by the substantial amount of expertise required to design an X-ray computed tomography experiment from beginning to end. In an attempt to make material models, data acquisition schemes and reconstruction algorithms more accessible to researchers lacking expertise in some of these areas, a software package is described here which can generate complex simulated phantoms and quantitatively evaluate new or existing data acquisition schemes and image reconstruction algorithms for targeted applications. C1 [Ching, Daniel J.] Oregon State Univ, Corvallis, OR 97330 USA. [Gursoy, Doga] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. RP Gursoy, D (reprint author), Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. EM dgursoy@aps.anl.gov FU US Department of Energy [DE-AC02-06CH11357] FX This work is supported by the US Department of Energy under Contract No. DE-AC02-06CH11357. NR 25 TC 0 Z9 0 U1 0 U2 0 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2017 VL 24 BP 537 EP 544 DI 10.1107/S1600577517001928 PN 2 PG 8 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EM1RB UT WOS:000395093600022 PM 28244451 ER PT J AU Finnell, J AF Finnell, Joshua TI My Darling Detective 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 MAR 1 PY 2017 VL 142 IS 4 BP 78 EP 78 PG 1 WC Information Science & Library Science SC Information Science & Library Science GA EM7LX UT WOS:000395494300146 ER PT J AU Bufanda, E Hollowood, D Jeltema, TE Rykoff, ES Rozo, E Martini, P Abbott, TMC Abdalla, FB Allam, S Banerji, M Benoit-Levy, A Bertin, E Brooks, D Rosell, AC Kind, MC Carretero, J Cunha, CE da Costa, LN Desai, S Diehl, HT Dietrich, JP Evrard, AE Neto, AF Flaugher, B Frieman, J Gerdes, DW Goldstein, DA Gruen, D Gruendl, RA Gutierrez, G Honscheid, K James, DJ Kuehn, K Kuropatkin, N Lima, M Maia, MAG Marshall, JL Melchior, P Miquel, R Mohr, JJ Ogando, R Plazas, AA Romer, AK Rooney, P Sanchez, E Santiago, B Scarpine, V Sevilla-Noarbe, I Smith, RC Soares-Santos, M Sobreira, F Suchyta, E Tarle, G Thomas, D Tucker, DL Walker, AR AF Bufanda, E. Hollowood, D. Jeltema, T. E. Rykoff, E. S. Rozo, E. Martini, P. Abbott, T. M. C. Abdalla, F. B. Allam, S. Banerji, M. Benoit-Levy, A. Bertin, E. Brooks, D. Carnero Rosell, A. Kind, M. Carrasco Carretero, J. Cunha, C. E. da Costa, L. N. Desai, S. Diehl, H. T. Dietrich, J. P. Evrard, A. E. Fausti Neto, A. Flaugher, B. Frieman, J. Gerdes, D. W. Goldstein, D. A. Gruen, D. Gruendl, R. A. Gutierrez, G. Honscheid, K. James, D. J. Kuehn, K. Kuropatkin, N. Lima, M. Maia, M. A. G. Marshall, J. L. Melchior, P. Miquel, R. Mohr, J. J. Ogando, R. Plazas, A. A. Romer, A. K. Rooney, P. Sanchez, E. Santiago, B. Scarpine, V. Sevilla-Noarbe, I. Smith, R. C. Soares-Santos, M. Sobreira, F. Suchyta, E. Tarle, G. Thomas, D. Tucker, D. L. Walker, A. R. CA DES Collaboration TI The evolution of active galactic nuclei in clusters of galaxies from the Dark Energy Survey SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE galaxies: active; X-rays: galaxies; X-rays: galaxies: clusters. ID SUPERMASSIVE BLACK-HOLES; STAR-FORMATION ACTIVITY; AGN HOST GALAXIES; SIMILAR-TO 2; X-RAY; VELOCITY DISPERSION; MULTIWAVELENGTH SURVEY; REDSHIFT CLUSTERS; FUNDAMENTAL PLANE; INACTIVE GALAXIES AB The correlation between active galactic nuclei (AGNs) and environment provides important clues to AGN fuelling and the relationship of black hole growth to galaxy evolution. In this paper, we analyse the fraction of galaxies in clusters hosting AGN as a function of redshift and cluster richness for X-ray-detected AGN associated with clusters of galaxies in Dark Energy Survey (DES) Science Verification data. The present sample includes 33 AGNs with LX > 1043 erg s(-1) in non-central, host galaxies with luminosity greater than 0.5L(*) from a total sample of 432 clusters in the redshift range of 0.1< z <0.95. Analysis of the present sample reveals that the AGN fraction in red-sequence cluster members has a strong positive correlation with redshift such that the AGN fraction increases by a factor of similar to 8 from low to high redshift, and the fraction of cluster galaxies hosting AGN at high redshifts is greater than the low-redshift fraction at 3.6 sigma. In particular, the AGN fraction increases steeply at the highest redshifts in our sample at z > 0.7. This result is in good agreement with previous work and parallels the increase in star formation in cluster galaxies over the same redshift range. However, the AGN fraction in clusters is observed to have no significant correlation with cluster mass. Future analyses with DES Year 1 through Year 3 data will be able to clarify whether AGN activity is correlated to cluster mass and will tightly constrain the relationship between cluster AGN populations and redshift. C1 [Bufanda, E.; Hollowood, D.; Jeltema, T. E.] Univ Calif Santa Cruz, Dept Phys & Santa Cruz, Inst Particle Phys, Santa Cruz, CA 95064 USA. [Rykoff, E. S.; Cunha, C. E.; Gruen, D.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, POB 2450, Stanford, CA 94305 USA. [Rykoff, E. S.; Gruen, D.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Rozo, E.] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA. [Martini, P.; Honscheid, K.] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA. [Martini, P.] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA. [Abbott, T. M. C.; James, D. J.; Smith, R. C.; Walker, A. R.] Natl Optic Astron Observ, Cerro Tololo Interamer Observ, Casilla 603, La Serena, Chile. [Abdalla, F. B.; Brooks, D.] 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. [Allam, S.; Diehl, H. T.; Flaugher, B.; Frieman, J.; Gutierrez, G.; Kuropatkin, N.; Scarpine, V.; Soares-Santos, M.; Tucker, D. L.] Fermilab Natl Accelerator Lab, PO 500, Batavia, IL 60510 USA. [Banerji, M.] Univ Cambridge, Inst Astron, Madingley Rd, Cambridge CB3 0HA, England. [Banerji, M.] Univ Cambridge, Kavli Inst Cosmol, Madingley Rd, Cambridge CB3 0HA, England. [Benoit-Levy, A.; Bertin, E.] Inst Astrophys Paris, CNRS, UMR 7095, F-75014 Paris, France. [Benoit-Levy, A.; Bertin, E.] UPMC Univ Paris 06, Sorbonne Univ, UMR 7095, Inst Astrophys Paris, F-75014 F- Paris, France. [Carnero Rosell, A.; da Costa, L. N.; Fausti Neto, A.; Lima, M.; Maia, M. A. G.; Ogando, R.; Santiago, B.; Sobreira, F.] Lab Interinst E Astron LlneA, Rua Gal Jose Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Carnero Rosell, A.; da Costa, L. N.; Maia, M. A. G.; Ogando, R.] 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.] IEEC CSIC, Inst Ciencies Espai, Campus UAB,Carrer Can Magrans,S-N, E-08193 Barcelona, Spain. [Carretero, J.] Barcelona Inst Sci & Technol, IFAE, Campus UAB, E-08193 Barcelona, Spain. [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. [Evrard, A. E.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Evrard, A. E.; Gerdes, D. W.; Tarle, G.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Frieman, J.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Goldstein, D. A.] Univ Calif Berkeley, Dept Astron, 501 Campbell Hall, Berkeley, CA 94720 USA. [Goldstein, D. A.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 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, Dept Fis Matemat, Inst Fis, 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 Astrophys Sci, Peyton Hall, Princeton, NJ 08544 USA. [Miquel, R.] Inst Catalana Recerca & Estudis Avancats, E-08010 Barcelona, Spain. [Mohr, J. J.] Max Planck Inst Extraterr Phys, Giessenbachstr, D-85748 Garching, Germany. [Plazas, A. A.] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Romer, A. K.; Rooney, P.] Univ Sussex, Dept Phys & Astron, Pevensey Bldg, Brighton BN1 9QH, E Sussex, England. [Sanchez, E.; Sevilla-Noarbe, I.] Ctr Invest Energet Medioambientales & Tecnol CIEM, E-28040 Madrid, Spain. [Santiago, B.] Univ Fed Rio Grande do Sul, Inst Fis, Caixa Postal 15051, BR-91501970 Porto Alegre, RS, Brazil. [Sobreira, F.] Univ Estadual Paulista, ICTP South Amer Inst Fundamental Res, Inst Fis Teor, Sao Paulo, Brazil. [Suchyta, E.] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19104 USA. [Thomas, D.] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. RP Jeltema, TE (reprint author), Univ Calif Santa Cruz, Dept Phys & Santa Cruz, Inst Particle Phys, Santa Cruz, CA 95064 USA. EM tesla@ucsc.edu FU National Science Foundation [AST- 1138766]; MINECO [AYA2012- 39559, ESP201348274, FPA2013- 47986]; Centro de Excelencia Severo Ochoa [SEV- 2012- 0234]; European Research Council under the European Unions Seventh Framework Programme; ERC [240672, 291329, 306478] FX 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, ESP201348274, 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 Unions Seventh Framework Programme (FP7/ 2007- 2013) including ERC grant agreements 240672, 291329, and 306478. We are grateful for the extraordinary contributions of our CTIO colleagues and the DECam Construction, Commissioning and Science Verification teams in achieving the excellent instrument and telescope conditions that have made this work possible. The success of this project also relies critically on the expertise and dedication of the DES Data Management group. NR 91 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 3 BP 2531 EP 2539 DI 10.1093/mnras/stw2824 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM2SM UT WOS:000395165900002 ER PT J AU MacCrann, N Aleksic, J Amara, A Bridle, SL Bruderer, C Chang, C Dodelson, S Eifler, TF Huff, EM Huterer, D Kacprzak, T Refregier, A Suchyta, E Wechsler, RH Zuntz, J Abbott, TMC Allam, S Annis, J Armstrong, R Benoit-Levy, A Brooks, D Burke, DL Rosell, AC Kind, MC Carretero, J Castander, FJ Crocce, M Cunha, CE da Costa, LN Desai, S Diehl, HT Dietrich, JP Doel, P Evrard, AE Flaugher, B Fosalba, P Gerdes, DW Goldstein, DA Gruen, D Gruendl, RA Gutierrez, G Honscheid, K James, DJ Jarvis, M Krause, E Kuehn, K Kuropatkin, N Lima, M Marshall, JL Melchior, P Menanteau, F Miquel, R Plazas, AA Romer, AK Rykoff, ES Sanchez, E Scarpine, V Sevilla-Noarbe, I Sheldon, E Soares-Santos, M Swanson, MEC Tarle, G Thomas, D Vikram, V AF MacCrann, N. Aleksic, J. Amara, A. Bridle, S. L. Bruderer, C. Chang, C. Dodelson, S. Eifler, T. F. Huff, E. M. Huterer, D. Kacprzak, T. Refregier, A. Suchyta, E. Wechsler, R. H. Zuntz, J. Abbott, T. M. C. Allam, S. Annis, J. Armstrong, R. Benoit-Levy, A. Brooks, D. Burke, D. L. Carnero Rosell, A. Kind, M. Carrasco Carretero, J. Castander, F. J. Crocce, M. Cunha, C. E. da Costa, L. N. Desai, S. Diehl, H. T. Dietrich, J. P. Doel, P. Evrard, A. E. Flaugher, B. Fosalba, P. Gerdes, D. W. Goldstein, D. A. Gruen, D. Gruendl, R. A. Gutierrez, G. Honscheid, K. James, D. J. Jarvis, M. Krause, E. Kuehn, K. Kuropatkin, N. Lima, M. Marshall, J. L. Melchior, P. Menanteau, F. Miquel, R. Plazas, A. A. Romer, A. K. Rykoff, E. S. Sanchez, E. Scarpine, V. Sevilla-Noarbe, I. Sheldon, E. Soares-Santos, M. Swanson, M. E. C. Tarle, G. Thomas, D. Vikram, V. CA DES Collaboration TI Inference from the small scales of cosmic shear with current and future Dark Energy Survey data SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE gravitational lensing: weak; large-scale structure of Universe. ID MATTER POWER SPECTRUM; WEAK-LENSING SURVEYS; INTRINSIC ALIGNMENTS; GALAXY FORMATION; HALO MODEL; PRECISION COSMOLOGY; BARYONS; SIMULATIONS; PHYSICS; CFHTLENS AB Cosmic shear is sensitive to fluctuations in the cosmological matter density field, including on small physical scales, where matter clustering is affected by baryonic physics in galaxies and galaxy clusters, such as star formation, supernovae feedback, and active galactic nuclei feedback. While muddying any cosmological information that is contained in small-scale cosmic shear measurements, this does mean that cosmic shear has the potential to constrain baryonic physics and galaxy formation. We perform an analysis of the Dark Energy Survey (DES) Science Verification (SV) cosmic shear measurements, now extended to smaller scales, and using the Mead et al. (2015) halo model to account for baryonic feedback. While the SV data has limited statistical power, we demonstrate using a simulated likelihood analysis that the final DES data will have the statistical power to differentiate among baryonic feedback scenarios. We also explore some of the difficulties in interpreting the small scales in cosmic shear measurements, presenting estimates of the size of several other systematic effects that make inference from small scales difficult, including uncertainty in the modelling of intrinsic alignment on non-linear scales, ' lensing bias ', and shape measurement selection effects. For the latter two, we make use of novel image simulations. While future cosmic shear data sets have the statistical power to constrain baryonic feedback scenarios, there are several systematic effects that require improved treatments, in order to make robust conclusions about baryonic feedback. C1 [MacCrann, N.; Bridle, S. L.; Zuntz, J.] Univ Manchester, Sch Phys & Astron, Jodrell Bank Ctr Astrophys, Oxford Rd, Manchester M13 9PL, Lancs, England. [Aleksic, J.] Barcelona Inst Sci & Technol, IFAE, Campus UAB, E-08193 Bellaterra, Barcelona, Spain. [Amara, A.; Bruderer, C.; Chang, C.; Kacprzak, T.; Refregier, A.] Swiss Fed Inst Technol, Dept Phys, Wolfgang Pauli Str 16, CH-8093 Zurich, Switzerland. [Dodelson, S.; Gutierrez, G.; Kuropatkin, N.; Scarpine, V.; Soares-Santos, M.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Dodelson, S.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Eifler, T. F.; Huff, E. M.] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Huterer, D.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Suchyta, E.] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19104 USA. [Wechsler, R. H.] StanfordUniversity, Dept Phys, 382 Via PuebloMall, Stanford, CA 94305 USA. [Wechsler, R. H.; Cunha, C. E.; Gruen, D.; Krause, E.; Rykoff, E. S.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Box 2450, Stanford, CA 94305 USA. [Wechsler, R. H.; Burke, D. L.; Rykoff, E. S.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Abbott, T. M. C.] Natl Opt Astron Observ, Cerro Tololo Interamer Observ, Casilla 603, La Serena, Chile. [Armstrong, R.] Princeton Univ, Dept Astrophys Sci, Peyton Hall, Princeton, NJ 08544 USA. [Benoit-Levy, A.] Inst Astrophys Paris, CNRS, UMR 7095, F-75014 Paris, France. [Benoit-Levy, A.] UCL, Dept Phys & Astron, Gower St, London WC1E 6BT, England. [Benoit-Levy, A.] UPMC, Sorbonne Univ, Univ Paris 06, UMR Inst Astrophys Paris 7095, F-75014 Paris, France. [Carnero Rosell, A.; da Costa, L. N.; Lima, M.] Lab Interinstituc & Astron LIneA, Rua Gal Jose Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Carnero Rosell, A.; da Costa, L. N.] Observ Nacl, Rua Gal Jose Cristino 77, BR-20921400 Rio De Janeiro, Brazil. [Kind, M. Carrasco; Gruendl, R. A.; Menanteau, F.; Swanson, M. E. C.] Univ Illinois, Dept Astron, 1002 Green St, Urbana, IL 61801 USA. [Kind, M. Carrasco; Gruendl, R. A.; Menanteau, F.; Swanson, M. E. C.] Natl Ctr Supercomp Applicat, 1205 West Clark St, Urbana, IL 61801 USA. [Carretero, J.; Castander, F. J.; Crocce, M.] IEEC CSIC, Inst Ciencies Espai, Campus UAB,Carrer Can Magrans,S-N, E-08193 Barcelona, Spain. [Desai, S.; Dietrich, J. P.] Excellence Cluster Universe, Boltzmannstr 2, D-85748 Garching, Germany. [Desai, S.; Dietrich, J. P.] Ludwig Maximilians Univ Munchen, Fac Phys, Scheinerstr 1, D-81679 Munich, Germany. [Evrard, A. E.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Goldstein, D. A.] Univ Calif Berkeley, Dept Astron, 501 Campbell Hall, Berkeley, CA 94720 USA. [Goldstein, D. A.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Honscheid, K.] Ohio State Univ, Ctr Cosmol & Astro Particle 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 Matemat, CP 66318, BR-05314970 Sao Paulo, SP, Brazil. [Marshall, J. L.] Texas A& M Univ, George P & Cynthia Woods Mitchell Inst Fundamenta, Dept Phys & Astron, College Stn, TX 77843 USA. [Miquel, R.] Inst Catalana Recerca & Estudis Avancats, E-08010 Barcelona, Spain. [Romer, A. K.] Univ Sussex, Dept Phys & Astron, Pevensey Bldg, Brighton BN1 9QH, E Sussex, England. [Sanchez, E.; Sevilla-Noarbe, I.] CIEMAT, Avda Complutense,40, Madrid 28040, Spain. [Sheldon, E.] Brookhaven Natl Lab, Bldg 510, Upton, NY 11973 USA. [Thomas, D.] Univ Portsmouth, Inst Cosmol Gravitat, Portsmouth PO1 3FX, Hants, England. [Vikram, V.] Argonne Natl Lab, 9700 South Cass Ave, Lemont, IL 60439 USA. RP MacCrann, N (reprint author), Univ Manchester, Sch Phys & Astron, Jodrell Bank Ctr Astrophys, Oxford Rd, Manchester M13 9PL, Lancs, England. EM maccrann.2@osu.edu FU MINECO [AYA2012- 39559, ESP201348274, FPA2013- 47986]; Centro de Excelencia Severo Ochoa [SEV- 2012-0234, SEV- 2012-0249]; European Research Council under the European Union Seventh [240672, 291329, 306478] FX supported by MINECO under grants AYA2012- 39559, ESP201348274, 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 Seventh Framework Programme ( FP7/ 2007- 2013) includingERCgrant agreements 240672, 291329, and 306478. NR 88 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 3 BP 2567 EP 2583 DI 10.1093/mnras/stw2849 PG 17 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM2SM UT WOS:000395165900005 ER PT J AU Scheller, HV AF Scheller, Henrik V. TI Never too much acetate SO NATURE PLANTS LA English DT Editorial Material ID O-ACETYLATION C1 [Scheller, Henrik V.] Lawrence Berkeley Natl Lab, Joint Bioenergy Inst, Berkeley, CA 94720 USA. RP Scheller, HV (reprint author), Lawrence Berkeley Natl Lab, Joint Bioenergy Inst, Berkeley, CA 94720 USA. EM hscheller@lbl.gov NR 6 TC 0 Z9 0 U1 0 U2 0 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2055-026X EI 2055-0278 J9 NAT PLANTS JI Nat. Plants PD MAR PY 2017 VL 3 IS 3 AR 17024 DI 10.1038/nplants.2017.24 PG 2 WC Plant Sciences SC Plant Sciences GA EN3IG UT WOS:000395901600013 PM 28260793 ER PT J AU Feng, YJ Wang, YS Palmer, A Li, L Silevitch, DM Calder, S Rosenbaum, TF AF Feng, Yejun Wang, Yishu Palmer, A. Li, Ling Silevitch, D. M. Calder, S. Rosenbaum, T. F. TI Multiple superconducting states induced by pressure in Mo3Sb7 SO PHYSICAL REVIEW B LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTORS; ELECTRONIC-STRUCTURE; MAGNETIC ORDER; SYMMETRY; PHONONS AB Tuning competing ordering mechanisms with hydrostatic pressure in the 4d intermetallic compound Mo3Sb7 reveals an intricate interplay of structure, magnetism, and superconductivity. Synchrotron x-ray diffraction and magnetic susceptibility measurements, both employing diamond anvil cell technologies, link a first-order structural phase transition to a doubling of the superconducting transition temperature. In contrast to the spin-dimer picture for Mo3Sb7, we deduce from x-ray absorption near-edge structure and dc magnetization measurements at ambient pressure that Mo3Sb7 should possess only very small, itinerant magnetic moments. The pressure evolution of the superconducting transition temperature strongly suggests its enhancement is due to a difference in the phonon density-of-states with changed crystal symmetry. C1 [Feng, Yejun] Okinawa Inst Sci & Technol Grad Univ, Okinawa 9040495, Japan. [Feng, Yejun; Wang, Yishu; Silevitch, D. M.; Rosenbaum, T. F.] CALTECH, Div Phys Math & Astron, Pasadena, CA 91125 USA. [Palmer, A.] Univ Chicago, James Franck Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA. [Palmer, A.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Li, Ling] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Calder, S.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Feng, YJ (reprint author), Okinawa Inst Sci & Technol Grad Univ, Okinawa 9040495, Japan.; Feng, YJ (reprint author), CALTECH, Div Phys Math & Astron, Pasadena, CA 91125 USA. FU U.S. Department of Energy Basic Energy Sciences [DE-SC0014866, DE-AC02-06CH11357]; National Science Foundation [DMR-1420709]; U.S. Department of Energy [DE-AC02-06CH11357] FX We thank J.Q. Yan and B.C. Sales for providing samples, J.-G. Cheng for communication of unpublished data, and M. Norman for enlightening discussions. The work at Caltech was supported by the U.S. Department of Energy Basic Energy Sciences Award No. DE-SC0014866. The highpressure ac susceptibility measurements used shared facilities of the University of Chicago Materials Research Science and Engineering Center (National Science Foundation Grant No. DMR-1420709). The x-ray work at the Advanced Photon Source of Argonne National Laboratory was supported by the U. S. Department of Energy Basic Energy Sciences under Contract No. DE-AC02-06CH11357. The SQUID magnetometry measurements were performed at the Center for Nanoscale Materials of Argonne National Laboratory, a U.S. Department of Energy Office of Science User Facility, under Contract No. DE-AC02-06CH11357 with the assistance of B. Fisher. The 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. NR 39 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 MAR 1 PY 2017 VL 95 IS 12 AR 125102 DI 10.1103/PhysRevB.95.125102 PG 6 WC Physics, Condensed Matter SC Physics GA EN4XJ UT WOS:000396009900004 ER PT J AU Soltani, S Cho, S Ryu, H Han, G Kim, B Song, D Kim, TK Hoesch, M Kim, C AF Soltani, Shoresh Cho, Soohyun Ryu, Hanyoung Han, Garam Kim, Beomyoung Song, Dongjoon Kim, Timur K. Hoesch, Moritz Kim, Changyoung TI d(xz/yz) orbital subband structures and chiral orbital angular momentum in the (001) surface states of SrTiO3 SO PHYSICAL REVIEW B LA English DT Article ID 2-DIMENSIONAL ELECTRON-GAS; CIRCULAR-DICHROISM; PHASE-TRANSITION; MOLECULES; TEXTURE; LIQUID; BANDS AB We performed angle-resolved photoemission spectroscopy (ARPES) experiments on the surface states of SrTiO3(001) using linearly and circularly polarized light to investigate the subband structures of out-of-plane d(xz/yz) orbitals and chiral orbital angular momentum (OAM). The data taken in the first Brillouin zone reveal new subbands for d(xz/yz) orbitals with Fermi wave vectors of 0.25 and 0.45 angstrom(-1) in addition to the previously reported ones. As a result, there are at least two subbands for all the Ti 3d t(2g) orbitals. Our circular dichroism ARPES data are suggestive of a chiral OAM structure in the surface states and may provide clues to the origin of the linear Rashba-like surface band splitting. C1 [Soltani, Shoresh; Cho, Soohyun] Yonsei Univ, Inst Phys & Appl Phys, Seoul 120749, South Korea. [Soltani, Shoresh; Cho, Soohyun; Ryu, Hanyoung; Han, Garam; Kim, Changyoung] Inst for Basic Sci Korea, Ctr Correlated Electron Syst, Seoul 08826, South Korea. [Ryu, Hanyoung; Han, Garam; Kim, Changyoung] Seoul Natl Univ, Dept Phys & Astron, Seoul 08826, South Korea. [Kim, Beomyoung] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Song, Dongjoon] Natl Inst Adv Ind Sci & Technol, Elect & Photon Res Inst, Tsukuba, Ibaraki 3058568, Japan. [Kim, Timur K.; Hoesch, Moritz] Diamond Light Source, Campus, Didcot OX11 0DE, Oxon, England. RP Kim, C (reprint author), Inst for Basic Sci Korea, Ctr Correlated Electron Syst, Seoul 08826, South Korea.; Kim, C (reprint author), Seoul Natl Univ, Dept Phys & Astron, Seoul 08826, South Korea. EM changyoung@snu.ac.kr FU Yonsei University, BK21 program; [IBS-R009-G2] FX We are grateful for helpful discussions with Jung Hoon Han and Young Jun Chang. We thank Wonshik Kyung for his role in preliminary experiments. The work was supported by IBS-R009-G2. S.S., S.C., H.Y., and G.H. acknowledge support by Yonsei University, BK21 program. The data presented in this paper were taken at beamline I05, Diamond Light Source under proposal SI11445. NR 47 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 MAR 1 PY 2017 VL 95 IS 12 AR 125103 DI 10.1103/PhysRevB.95.125103 PG 6 WC Physics, Condensed Matter SC Physics GA EN4XJ UT WOS:000396009900005 ER PT J AU Tolstykh, EI Peremyslova, LM Degteva, MO Napier, BA AF Tolstykh, Evgenia I. Peremyslova, Lyudmila M. Degteva, Marina O. Napier, Bruce A. TI Reconstruction of radionuclide intakes for the residents of East Urals Radioactive Trace (1957-2011) SO RADIATION AND ENVIRONMENTAL BIOPHYSICS LA English DT Article DE East Urals Radioactive Trace; Radionuclide diet intake; Strontium-90; Radioactive environmental contamination; Foodstuffs; Sr-90-body burden ID MAYAK-PRODUCTION-ASSOCIATION; TECHA RIVER POPULATION; STRONTIUM; MORTALITY; EXPOSURE; HUMANS; SYSTEM AB The East Urals Radioactive Trace (EURT) was formed after a chemical explosion in the radioactive waste-storage facility of the Mayak Production Association in 1957 (Southern Urals, Russia) and resulted in an activity dispersion of 7.4 x 10(16) Bq into the atmosphere. Internal exposure due to ingestion of radionuclides with local foodstuffs was the main factor of public exposure at the EURT. The EURT cohort, combining residents of most contaminated settlements, was formed for epidemiological study at the Urals Research Center for Radiation Medicine, Russia (URCRM). For the purpose of improvement of radionuclide intake estimates for cohort members, the following data sets collected in URCRM were used: (1) Total beta-activity and radiochemical measurements of Sr-90 in local foodstuffs over all of the period of interest (1958-2011; n = 2200), which were used for relative Sr-90 intake estimations. (2) Sr-90 measurements in human bones and whole body (n = 338); these data were used for average Sr-90 intake derivations using an age- and gender-dependent Sr-biokinetic model. Non-strontium radionuclide intakes were evaluated on the basis of Sr-90 intake data and the radionuclide composition of contaminated foodstuffs. Validation of radionuclide intakes during the first years after the accident was first carried out using measurements of the feces beta-activity of EURT residents (n = 148). The comparison of experimental and reconstructed values of feces beta-activity shows good agreement. Sr-90 intakes for residents of settlements evacuated 7-14 days after the accident were also obtained from Sr-90 measurements in human bone and whole body. The results of radionuclide intake reconstruction will be used to estimate the internal doses for the members of the EURT cohort. C1 [Tolstykh, Evgenia I.; Peremyslova, Lyudmila M.; Degteva, Marina O.] Urals Res Ctr Radiat Med, 68-A Vorovsky St, Chelyabinsk 454076, Russia. [Napier, Bruce A.] Pacific Northwest Natl Lab, Richland, WA USA. RP Tolstykh, EI (reprint author), Urals Res Ctr Radiat Med, 68-A Vorovsky St, Chelyabinsk 454076, Russia. EM evgenia@urcrm.ru FU U.S. Department of Energy's, Office of International Health Programs; Russian Federal Medical-Biological Agency FX The research was funded by the U.S. Department of Energy's, Office of International Health Programs; and by Russian Federal Medical-Biological Agency in the framework of joint US-Russia Project 1.1. The authors appreciate very much the invaluable contribution of Dr. G.N. Romanov to investigations of the EURT area. The authors would like to thank Dr. N.B. Shagina for analysis of data on beta-activity measurements in human excreta and foodstuffs and V.A. Krivoschapov for technical assistance in the paper preparation. NR 41 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0301-634X EI 1432-2099 J9 RADIAT ENVIRON BIOPH JI Radiat. Environ. Biophys. PD MAR PY 2017 VL 56 IS 1 BP 27 EP 45 DI 10.1007/s00411-016-0677-y PG 19 WC Biology; Biophysics; Environmental Sciences; Radiology, Nuclear Medicine & Medical Imaging SC Life Sciences & Biomedicine - Other Topics; Biophysics; Environmental Sciences & Ecology; Radiology, Nuclear Medicine & Medical Imaging GA EM1KV UT WOS:000395077400004 PM 28102439 ER PT J AU Kumar, P Kaushik, A Bell, DT Chauhan, V Xia, FF Stevens, RL Lamichhane, G AF Kumar, Pankaj Kaushik, Amit Bell, Drew T. Chauhan, Varsha Xia, Fangfang Stevens, Rick L. Lamichhane, Gyanu TI Mutation in an Unannotated Protein Confers Carbapenem Resistance in Mycobacterium tuberculosis SO ANTIMICROBIAL AGENTS AND CHEMOTHERAPY LA English DT Article DE Mycobacterium tuberculosis; antibiotic resistance; carbapenems ID IN-VITRO; CLAVULANIC ACID; BETA-LACTAMASE; PEPTIDOGLYCAN; INHIBITION; VIVO AB beta-Lactams are the most widely used antibacterials. Among beta-lactams, carbapenems are considered the last line of defense against recalcitrant infections. As recent developments have prompted consideration of carbapenems for treatment of drug-resistant tuberculosis, it is only a matter of time before Mycobacterium tuberculosis strains resistant to these drugs will emerge. In the present study, we investigated the genetic basis that confers such resistance. To our surprise, instead of mutations in the known beta-lactam targets, a single nucleotide polymorphism in the Rv2421c-Rv2422 intergenic region was common among M. tuberculosis mutants selected with meropenem or biapenem. We present data supporting the hypothesis that this locus harbors a previously unidentified gene that encodes a protein. This protein binds to beta-lactams, slowly hydrolyzes the chromogenic beta-lactam nitrocefin, and is inhibited by select penicillins and carbapenems and the beta-lactamase inhibitor clavulanate. The mutation results in a W62R substitution that reduces the protein's nitrocefin-hydrolyzing activity and binding affinities for carbapenems. C1 [Kumar, Pankaj; Kaushik, Amit; Bell, Drew T.; Lamichhane, Gyanu] Johns Hopkins Univ, Dept Med, Ctr TB Res, Baltimore, MD 21218 USA. [Kumar, Pankaj; Kaushik, Amit; Bell, Drew T.; Chauhan, Varsha; Stevens, Rick L.; Lamichhane, Gyanu] Johns Hopkins Univ, Dept Med, Taskforce Study Resistance Emergence & Antimicrob, Baltimore, MD 21218 USA. [Xia, Fangfang; Stevens, Rick L.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Xia, Fangfang; Stevens, Rick L.] Univ Chicago, Chicago, IL 60637 USA. RP Lamichhane, G (reprint author), Johns Hopkins Univ, Dept Med, Ctr TB Res, Baltimore, MD 21218 USA.; Lamichhane, G (reprint author), Johns Hopkins Univ, Dept Med, Taskforce Study Resistance Emergence & Antimicrob, Baltimore, MD 21218 USA. EM lamichhane@jhu.edu FU National Institutes of Health [DP2OD008459, HHSN272201400027C] FX This work was supported by the National Institutes of Health (award DP2OD008459 to G.L.). Sequence analysis was supported by National Institutes of Health contract HHSN272201400027C ( to R.L.S.). NR 29 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0066-4804 EI 1098-6596 J9 ANTIMICROB AGENTS CH JI Antimicrob. Agents Chemother. PD MAR PY 2017 VL 61 IS 3 AR UNSP e02234-16 DI 10.1128/AAC.02234-16 PG 8 WC Microbiology; Pharmacology & Pharmacy SC Microbiology; Pharmacology & Pharmacy GA EL4QM UT WOS:000394605900029 ER PT J AU Xu, J Veeramani, H Qafoku, NP Singh, G Riquelme, MV Pruden, A Kukkadapu, RK Gartman, BN Hochella, MF AF Xu, Jie Veeramani, Harish Qafoku, Nikolla P. Singh, Gargi Riquelme, Maria V. Pruden, Amy Kukkadapu, Ravi K. Gartman, Brandy N. Hochella, Michael F., Jr. TI Efficacy of acetate-amended biostimulation for uranium sequestration: Combined analysis of sediment/groundwater geochemistry and bacterial community structure SO APPLIED GEOCHEMISTRY LA English DT Article DE Uranium bioremediation; Sulfate reducing bacteria; Bacterial communities ID IN-SITU BIOSTIMULATION; SHALLOW ALLUVIAL AQUIFER; CONTAMINATED GROUNDWATER; MICROBIAL COMMUNITY; METAL REDUCTION; SUBSURFACE SEDIMENT; REDUCING CONDITIONS; ZONE SEDIMENTS; BIOREMEDIATION; U(VI) AB Systematic flow-through column experiments were conducted using sediments and ground water collected from different subsurface localities at the U.S. Department of Energy's Integrated Field Research Challenge site in Rifle, Colorado. The principal purpose of this study is to gain a better understanding of the interactive effects of groundwater geochemistry, sediment mineralogy, and indigenous bacterial community structures on the efficacy of uranium removal from the groundwater with/without acetate amendment. Overall, we find that the subtle variations in the sediments' mineralogy, redox conditions, as Well as contents of metalloid) co-contaminants showed a pronounced effect on the associated bacterial population and composition, which mainly determines the system's performance with respect to uranium removal. Positive relationship was identified between the abundance of dissimilatory sulfate reduction genes (i.e., drsA), markers of sulfate-reducing bacteria, and the sediments' propensity to sequester aqueous uranium. In contrast, no obvious connections were observed between the abundance of common iron -reducing bacteria, e.g., Geobacter spp., and the sediments' ability to sequester uranium. In the sediments with low bacterial biomass and the absence of sulfate-reducing conditions, abiotic adsorption onto mineral surfaces such as phyllosilicates likely played a relatively major role in the attenuation of aqueous uranium; however, in these scenarios, acetate amendment induced detectable rebounds in the effluent uranium concentrations. The results of this study suggest that immobilization of uranium can be achieved under predominantly sulfate -reducing conditions, and provide insight into the integrated roles of various biogeochemical components in long-term uranium sequestration. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Xu, Jie; Hochella, Michael F., Jr.] Dept Geosciences, Virginia Tech, Blacksburg, VA 24067 USA. [Xu, Jie; Singh, Gargi; Riquelme, Maria V.; Pruden, Amy; Hochella, Michael F., Jr.] Virginia Tech Natl Ctr Earth & Environm Nanotechn, Virginia Tech, Blacksburg, VA 24061 USA. [Singh, Gargi; Riquelme, Maria V.; Pruden, Amy] Dept Civil & Environm Engn, Virginia Tech, Blacksburg, VA 24061 USA. [Xu, Jie] Univ Texas, Dept Geol Sci, El Paso, TX 79968 USA. [Veeramani, Harish] Univ Glasgow, Sch Engn, Infrastructure & Environm, Glasgow G12 8QQ, Lanark, Scotland. [Gartman, Brandy N.; Hochella, Michael F., Jr.] Earth Syst Sci Div, Pacif NW Natl Lab, Geosciences Grp, 902 Battelle Blvd, Richland, WA 99354 USA. [Kukkadapu, Ravi K.] Pacif NW Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd, Richland, WA 99354 USA. RP Xu, J (reprint author), Univ Texas, Dept Geol Sci, El Paso, TX 79968 USA. EM jxu2@utep.edu; hochella@vt.edu FU U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-SC0006825]; Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory [47291] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research under Award Number DE-SC0006825. Facilities were made available through Virginia Tech's Institute for Critical Technology and Applied Sciences (ICTAS), and the Department of Geosciences. MOssbauer spectroscopy analysis was performed under proposal 47291 at the Environmental Molecular Sciences Laboratory (EMSL) using EMSL, a DOE Office of Science National User Facility sponsored by the Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory under proposal 47291. NR 80 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 0883-2927 J9 APPL GEOCHEM JI Appl. Geochem. PD MAR PY 2017 VL 78 BP 172 EP 185 DI 10.1016/j.apgeochem.2016.12.024 PG 14 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EM8ZC UT WOS:000395599500016 ER PT J AU Krishna, SM Seto, SW Jose, RJ Li, J Morton, SK Biros, E Wang, Y Nsengiyumva, V Lindeman, JHN Loots, GG Rush, CM Craig, JM Golledge, J AF Krishna, Smriti Murali Seto, Sai-Wang Jose, Roby J. Li, Jiaze Morton, Susan K. Biros, Erik Wang, Yutang Nsengiyumva, Vianne Lindeman, Jan H. N. Loots, Gabriela G. Rush, Catherine M. Craig, Jeffrey M. Golledge, Jonathan TI Wnt Signaling Pathway Inhibitor Sclerostin Inhibits Angiotensin II-Induced Aortic Aneurysm and Atherosclerosis SO ARTERIOSCLEROSIS THROMBOSIS AND VASCULAR BIOLOGY LA English DT Article DE aortic aneurysm; apolipoprotein E-null mouse; atherosclerosis; DNA methylation; epigenetics; sclerostin ID E-DEFICIENT MOUSE; DIFFERENTIAL GENE-EXPRESSION; TRANSFORMING-GROWTH-FACTOR; APOLIPOPROTEIN-E; DNA METHYLATION; BETA-CATENIN; MATRIX-METALLOPROTEINASE-9 EXPRESSION; DENSITY-LIPOPROTEIN; MURAL THROMBUS; BONE-FORMATION AB Objective-Sclerostin (SOST) has been identified as an important regulator of bone formation; however, it has not been previously implicated in arterial disease. The aim of this study was to assess the role of SOST in aortic aneurysm (AA) and atherosclerosis using human samples, a mouse model, and in vitro investigations. Approach and Results-SOST protein was downregulated in human and mouse AA samples compared with controls. Transgenic introduction of human SOST in apolipoprotein E-deficient (ApoE(-/-)) mice (SOSTTg. ApoE(-/-)) and administration of recombinant mouse Sost inhibited angiotensin II-induced AA and atherosclerosis. Serum concentrations of several proinflammatory cytokines were significantly reduced in SOSTTg. ApoE(-/-) mice. Compared with controls, the aortas of mice receiving recombinant mouse Sost and SOSTTg. ApoE(-/-) mice showed reduced matrix degradation, reduced elastin breaks, and preserved collagen. Decreased inflammatory cell infiltration and a reduction in the expression of wingless-type mouse mammary virus integration site/beta-catenin responsive genes, including matrix metalloproteinase-9, osteoprotegerin, and osteopontin, were observed in the aortas of SOSTTg. ApoE(-/-) mice. SOST expression was downregulated and the winglesstype mouse mammary virus integration site/beta-catenin pathway was activated in human AA samples. The cytosinephosphate- guanine islands in the SOST gene promoter showed significantly higher methylation in human AA samples compared with controls. Incubation of vascular smooth muscle cells with the demethylating agent 5-azacytidine resulted in upregulation of SOST, suggesting that SOST is epigenetically regulated. Conclusions-This study identifies that SOST is expressed in the aorta and downregulated in human AA possibly because of epigenetic silencing. Upregulating SOST inhibits AA and atherosclerosis development, with potential important implications for treating these vascular diseases. C1 [Krishna, Smriti Murali; Seto, Sai-Wang; Jose, Roby J.; Li, Jiaze; Morton, Susan K.; Biros, Erik; Wang, Yutang; Nsengiyumva, Vianne; Golledge, Jonathan] James Cook Univ, Coll Med & Dent, Queensland Res Ctr Peripheral Vasc Dis, Vasc Biol Unit, Townsville, Qld, Australia. [Seto, Sai-Wang] Univ Western Sydney, Natl Inst Complementary Med, Sch Sci & Hlth, Campbelltown, NSW, Australia. [Wang, Yutang] Federat Univ Australia, Fac Sci & Technol, Sch Appl & Biomed Sci, Mt Helen, Vic, Australia. [Lindeman, Jan H. N.] Leiden Univ, Med Ctr, Dept Vasc & Transplant Surg, NL-2300 RA Leiden, Netherlands. [Loots, Gabriela G.] Lawrence Livermore Natl Lab, Phys & Life Sci Div, Livermore, CA USA. [Rush, Catherine M.] James Cook Univ, Coll Publ Hlth Med & Vet Sci, Discipline Biomed, Townsville, Qld, Australia. [Craig, Jeffrey M.] Univ Melbourne, Murdoch Childrens Res Inst, Royal Childrens Hosp, Parkville, Vic, Australia. [Craig, Jeffrey M.] Univ Melbourne, Dept Paediat, Parkville, Vic, Australia. [Golledge, Jonathan] Townsville Hosp, Dept Vasc & Endovasc Surg, Queensland, Australia. RP Golledge, J (reprint author), James Cook Univ, Vasc Biol Unit, Queensland Res Ctr Peripheral Vasc Dis, Sch Med & Dent, Townsville, Qld 4811, Australia. EM jonathan.golledge@jcu.edu.au FU National Health and Medical Research Council [1079369, 1079193, 1063476, 1021416, 1000967]; Queensland Government; Townsville Hospital Private Practice Trust; Research Infrastructure Block Grant; Medicine Incentive Grant, School of Medicine, James Cook University; Practitioner Fellowship from the National Health and Medical Research Council, Australia [1019921]; Senior Clinical Research Fellowship from the Queensland Government; NHMRC, Australia [1016349]; Australian National Heart Foundation [PD12B6825] FX This work is funded in part by grants from the National Health and Medical Research Council (1079369, 1079193, 1063476, 1021416, and 1000967), the Queensland Government, the Townsville Hospital Private Practice Trust, the Research Infrastructure Block Grant, and the Medicine Incentive Grant, School of Medicine, James Cook University. J. Golledge holds a Practitioner Fellowship from the National Health and Medical Research Council, Australia (1019921), and a Senior Clinical Research Fellowship from the Queensland Government. S.-W. Seto is a past recipient of fellowships from the NHMRC, Australia (1016349), and the Australian National Heart Foundation (PD12B6825). The funding bodies played no role in generation of the data presented in this publication. NR 92 TC 1 Z9 1 U1 0 U2 0 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 1079-5642 EI 1524-4636 J9 ARTERIOSCL THROM VAS JI Arterioscler. Thromb. Vasc. Biol. PD MAR PY 2017 VL 37 IS 3 BP 553 EP + DI 10.1161/ATVBAHA.116.308723 PG 33 WC Hematology; Peripheral Vascular Disease SC Hematology; Cardiovascular System & Cardiology GA EL4DR UT WOS:000394572400026 PM 28062506 ER PT J AU Heller, WT Rai, DK AF Heller, William T. Rai, Durgesh K. TI Changes in lipid bilayer structure caused by the helix-to-sheet transition of an HIV-1 gp41 fusion peptide derivative SO CHEMISTRY AND PHYSICS OF LIPIDS LA English DT Article DE HIV-1 fusion peptide; Small-angle neutron scattering; Intrinsic curvature ID ANGLE NEUTRON-SCATTERING; CHOLESTEROL-DEPENDENT FASHION; MEMBRANE-FUSION; SECONDARY STRUCTURE; PROTEIN COMPLEXES; ORIENTATION; VESICLES; DOMAIN; CONFORMATION; INSERTION AB HIV-1, like other enveloped viruses, undergoes fusion with the cell membrane to infect it. Viral coat proteins are thought to bind the virus to the membrane and actively fuse the viral and cellular membranes together. The actual molecular mechanism of fusion is challenging to visualize, resulting in the use of model systems. Here, the bilayer curvature modifying properties of a synthetic variant of the HIV-1 gp41 fusion peptide with lipid bilayer vesicles composed of a mixture of dimyristoyl phosphatidylcholine (DMPC) and dimyristoyl phosphatidylserine (DMPS) were studied. In 7:3 DMPC: DMPS vesicles made with deuterium-labeled DMPC, the peptide was observed to undergo a concentration-dependent conformational transition between an alpha-helix and an antiparallel beta-sheet. Through the use of small-angle neutron scattering (SANS) and selective deuterium labeling, it was revealed that conformational transition of the peptide is also accompanied by a transition in the structure of the lipid bilayer. In addition to changes in the distribution of the lipid between the leaflets of the vesicle, the SANS data are consistent with two regions having different thicknesses. Of the two different bilayer structures, the one corresponding to the smaller area fraction, being similar to 8% of the vesicle area, is much thicker than the remainder of the vesicle, which suggests that there are regions of localized negative curvature similar to what takes place at the point of contact between two membranes immediately preceding fusion. (C) 2017 Elsevier B.V. All rights reserved. C1 [Heller, William T.; Rai, Durgesh K.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Rai, Durgesh K.] MIT, Nucl Reactor Lab, Cambridge, MA 02139 USA. RP Heller, WT (reprint author), Oak Ridge Natl Lab, POB 2008,MS-6473, Oak Ridge, TN 37831 USA. EM hellerwt@ornl.gov; dkrai@mit.edu OI Heller, William/0000-0001-6456-2975 FU Laboratory Directed Research and Development program of Oak Ridge National Laboratory [LDRD-7428]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy [DE-AC05-00OR22725] FX D.K.R. was supported by the Laboratory Directed Research and Development program of Oak Ridge National Laboratory (LDRD-7428). Research at the Spallation Neutron Source of Oak Ridge National Laboratory and W.T.H. were sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy under contract number DE-AC05-00OR22725. NR 42 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER IRELAND LTD PI CLARE PA ELSEVIER HOUSE, BROOKVALE PLAZA, EAST PARK SHANNON, CO, CLARE, 00000, IRELAND SN 0009-3084 EI 1873-2941 J9 CHEM PHYS LIPIDS JI Chem. Phys. Lipids PD MAR PY 2017 VL 203 BP 46 EP 53 DI 10.1016/j.chemphyslip.2017.01.004 PG 8 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EN0UH UT WOS:000395725500006 PM 28104377 ER PT J AU Ahn, J Albusaysi, S Alfonsi, J Ande, A Bank, P Barr, E Bezencon, J Bhagwat, S Borden, B Bos, J Brewer, J Bruckm, H Chanu, P Chen, XY Chen, H Chen, MQ Chowdhury, S Chu, LH Cooper, J Dhapare, S Freimuth, R Freise, K Hashida, T Hassan, O He, J Hoefman, S Hutchaleelaha, A Imai, S Jackson, I Job, K Kaspera, R Kleiber, N Klopp-Schulze, L Kramers, C Kumar, S Lai, E Lam, J Leibrand, C Lemmen, J Li, J Lo, A Lon, HK Maas, H Maass, C Marcath, L Marroum, P Morse, B Mostafa, N Mueck, W Mukherjee, D Ning, MR Oishi, M Pak, Y Park, WS Pasternak, A Piao, Z Poi, M Prasad, TN Prem, K Ramaiya, A Raut, A Rotter, C Salem, F Schmidt, K Seligson, N Shibata, K Shivva, V Suleiman, A Tanner, JA Tariq, B Trueman, S Wind, S Xia, C Xiong, H Yamada, T Yang, UO Yu, JJ Zhang, S Zhao, WH Zhou, JW AF Ahn, Jihye Albusaysi, Salwa Alfonsi, Jeffrey Ande, Anusha Bank, Paul Barr, Erin Bezencon, Jacqueline Bhagwat, Sharvari Borden, Brittany Bos, Jacqueline Brewer, Jamie Bruckm, Henrike Chanu, Pascal Chen, Xiaoying Chen, Heller Chen, Mingqing Chowdhury, Swapan Chu, Liang-Hui Cooper, Jennifer Dhapare, Sneha Freimuth, Robert Freise, Kevin Hashida, Tohru Hassan, Omar He, Jimmy Hoefman, Sven Hutchaleelaha, Athiwat Imai, Satoki Jackson, Isabel Job, Kathleen Kaspera, Rudiger Kleiber, Niina Klopp-Schulze, Lena Kramers, Cornelis Kumar, Shaun Lai, Eseng Lam, Justine Leibrand, Crystal Lemmen, Julia Li, Jerry Lo, Arthur Lon, Hoi Kei Maas, Hugo Maass, Christian Marcath, Lauren Marroum, Patrick Morse, Bridget Mostafa, Nael Mueck, Wolfgang Mukherjee, Dwaipavan Ning, Miaoran Oishi, Masayo Pak, Youngeen Park, Wan-Su Pasternak, Amy Piao, Zhenji Poi, Ming Prasad, Nagendra T. Prem, Komal Ramaiya, Atulkumar Raut, Anuja Rotter, Charles Salem, Farzaneh Schmidt, Keith Seligson, Nathan Shibata, Kaito Shivva, Vittal Suleiman, Ahmed Tanner, Julie-Anne Tariq, Bilal Trueman, Sheryl Wind, Sven Xia, Cindy Xiong, Hao Yamada, Takahiro Yang, Uan-Ou Yu, Jingjing Zhang, Steven Zhao, Weihan Zhou, Jiawei CA ASCPT Members TI 2017 Annual Meeting - What you need to know before you arrive SO CLINICAL PHARMACOLOGY & THERAPEUTICS LA English DT Editorial Material C1 [Ahn, Jihye] US FDA, Washington, DC 20204 USA. [Albusaysi, Salwa] Univ Pittsburgh, Pittsburgh, PA 15260 USA. [Alfonsi, Jeffrey] Univ Western Ontario, London, ON N6A 3K7, Canada. [Ande, Anusha] Univ Florida, Gainesville, FL 32611 USA. [Bank, Paul] Leiden Univ, Med Ctr, NL-2300 RA Leiden, Netherlands. [Barr, Erin; Borden, Brittany] Univ Chicago, Chicago, IL 60637 USA. [Bezencon, Jacqueline] Univ N Carolina, Chapel Hill, NC USA. [Bhagwat, Sharvari] Amgen Inc, Thousand Oaks, CA USA. [Bos, Jacqueline] Canisius Wilhelmina Hosp, Nijmegen, Netherlands. [Brewer, Jamie] Univ Chicago, Med Ctr, Chicago, IL 60637 USA. [Bruckm, Henrike] Univ Hosp Schleswig Holstein, Kiel, Germany. [Chanu, Pascal] F Hoffmann La Roche Ltd, Basel, Switzerland. [Chen, Xiaoying] Pfizer Global Res & Dev, New London, CT USA. [Chen, Heller] Novartis Oncol, Basel, Switzerland. [Chen, Mingqing; Poi, Ming; Seligson, Nathan] Ohio State Univ, Columbus, OH 43210 USA. [Chowdhury, Swapan] Takeda Pharmaceut Co, Osaka, Japan. [Chu, Liang-Hui] Biogen, Cambridge, MA USA. [Cooper, Jennifer] Univ Calif San Francisco, San Francisco, CA 94143 USA. [Dhapare, Sneha; Hassan, Omar; Leibrand, Crystal; Raut, Anuja] Virginia Commonwealth Univ, Richmond, VA 23284 USA. [Freimuth, Robert; Prem, Komal] Mayo Clin, Rochester, MN USA. [Freise, Kevin; Lon, Hoi Kei; Marroum, Patrick; Mostafa, Nael; Ning, Miaoran; Suleiman, Ahmed; Tariq, Bilal; Trueman, Sheryl; Xiong, Hao; Zhao, Weihan] AbbVie, N Chicago, IL USA. [Hashida, Tohru] Kobe City Med Ctr Gen Hosp, Kobe, Hyogo, Japan. [He, Jimmy] INC Res, Raleigh, NC USA. [Hoefman, Sven] Ablynx NV, Ghent, Belgium. [Hutchaleelaha, Athiwat] Global Blood Therapeut, San Francisco, CA USA. [Imai, Satoki] Sumitomo Dainippon Pharm, Osaka, Japan. [Jackson, Isabel] Univ Maryland, College Pk, MD 20742 USA. [Job, Kathleen; Kumar, Shaun] Univ Utah, Salt Lake City, UT 84112 USA. [Kaspera, Rudiger] Astellas Pharma Europe BV, Leiden, Netherlands. [Kleiber, Niina] Eramus MC Rotterdam, Rotterdam, Netherlands. [Klopp-Schulze, Lena] Free Univ Berlin, Berlin, Germany. [Kramers, Cornelis] Radboud Univ Nijmegen, Med Ctr, Nijmegen, Netherlands. [Lai, Eseng] Merck & Co Inc, Kenilworth, NJ USA. [Lam, Justine; Ramaiya, Atulkumar] Pfizer Inc, New York, NY USA. [Lemmen, Julia; Mueck, Wolfgang] Bayer AG, Leverkusen, Germany. [Li, Jerry; Marcath, Lauren; Pasternak, Amy] Univ Michigan, Ann Arbor, MI 48109 USA. [Lo, Arthur] Theravance Inc, San Francisco, CA USA. [Maas, Hugo] Boehringer Ingelheim GmbH & Co KG, Ingelheim, Germany. [Maass, Christian] MIT, Cambridge, MA 02139 USA. [Morse, Bridget] Eli Lilly, Indianapolis, IN USA. [Ning, Miaoran] Univ Illinois, Chicago, IL USA. [Oishi, Masayo] Pfizer Japan Inc, Tokyo, Japan. [Pak, Youngeen] Eli Lilly & Co, Indianapolis, IN 46285 USA. [Park, Wan-Su] Catholic Univ Korea, Seoul, South Korea. [Piao, Zhenji] Seoul Natl Univ Hosp, Seoul, South Korea. [Prasad, Nagendra T.] Prestige Shantiniketan, Bangalore, Karnataka, India. [Rotter, Charles] Sekisui XenoTech LLC, Kansas City, KS USA. [Salem, Farzaneh] Simcyp Certara, Princeton, NJ USA. [Schmidt, Keith] NCI, Bethesda, MD 20892 USA. [Shibata, Kaito; Yamada, Takahiro] Hamamatsu Univ Sch Med, Hamamatsu, Shizuoka, Japan. [Shivva, Vittal] ORISE, Oak Ridge, TN USA. [Tanner, Julie-Anne] Univ Toronto, Toronto, ON M5S 1A1, Canada. [Wind, Sven] Boehringer Ingelheim Pharm GmbH & Co Kg, Ingelheim, Germany. [Xia, Cindy] Takeda Pharmaceut Int Co, Osaka, Japan. [Yang, Uan-Ou] Incyte, Wilmington, DE USA. [Yu, Jingjing] Univ Washington, Seattle, WA 98195 USA. [Zhang, Steven] Takeda Pharmaceut, Osaka, Japan. [Zhou, Jiawei] Tsinghua Univ, Beijing, Peoples R China. RP Ahn, J (reprint author), US FDA, Washington, DC 20204 USA. NR 0 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0009-9236 EI 1532-6535 J9 CLIN PHARMACOL THER JI Clin. Pharmacol. Ther. PD MAR PY 2017 VL 101 IS 3 BP 310 EP 316 PG 7 WC Pharmacology & Pharmacy SC Pharmacology & Pharmacy GA EO6ZJ UT WOS:000396840700004 ER PT J AU Ossiander, M Peszynska, M Madsen, L Mur, A Harbert, W AF Ossiander, Mina Peszynska, Malgorzata Madsen, Lisa Mur, Alan Harbert, William TI Estimation and simulation for geospatial porosity and permeability data SO ENVIRONMENTAL AND ECOLOGICAL STATISTICS LA English DT Article DE Conditional simulation; Covariance estimation; Kernel principal component analysis; Porosity and permeability fields ID STATISTICS AB Reservoir simulation of CO2 sequestration, energy recovery, and environmental contamination scenarios must be accompanied by uncertainty quantification. Typically this is done by stochastically modeling porosity and permeability fields, simulating realizations based on the model, and then numerically simulating flow and transport. The challenge is to generate simulated porosity and permeability fields with characteristics as similar as possible to those known of the reservoir under study. In this paper we focus on the first two steps above in analyzing a large 3-dimensional array of geospatial porosity data and using the results to produce simulated data with characteristics mimicking those of the original porosity observations. The spatial covariance is empirically approximated from horizontal cross sections of the data via a kernel principle component analysis yielding dimension reduction. Simulations in three dimensions are produced by linking consecutive parallel cross sections via conditioning on a small subarray of the data. The conditional simulations effectively reproduce observed channeling, an important large scale feature of interest in the sub-surface relevant to transport of contaminates. The original porosity data is non-Gaussian and requires additional analysis and transformation to generate both porosity and permeability fields. C1 [Ossiander, Mina; Peszynska, Malgorzata] Oregon State Univ, Dept Math, Corvallis, OR 97331 USA. [Madsen, Lisa] Oregon State Univ, Dept Stat, Corvallis, OR 97331 USA. [Mur, Alan] Ikon Sci Amer, 12140 Wickchester Lane,Suite 400, Houston, TX 77079 USA. [Harbert, William] US DOE, Natl Energy Technol Lab, Washington, DC 20585 USA. [Harbert, William] Univ Pittsburgh, Dept Geol & Planetary Sci, Pittsburgh, PA 15260 USA. RP Ossiander, M (reprint author), Oregon State Univ, Dept Math, Corvallis, OR 97331 USA. EM ossiand@math.oregonstate.edu; mpesz@math.oregonstate.edu; madsenl@onid.orst.edu; amur@ikonscience.com; harbert@pitt.edu FU RES from the National Energy Technology Laboratory [1100426/022]; RDS from the National Energy Technology Laboratory [606.08.05.201, 606.08.05.202] FX Funding for M. Ossiander, M. Peszynska, and L. Madsen was provided by RES contract 1100426/022 from the National Energy Technology Laboratory. Funding for W. Harbert was provided by RDS contracts 606.08.05.201 and 606.08.05.202 from the National Energy Technology Laboratory. We also wish to thank Dr. Grant Bromahl of NETL Morgantown and Dr. Angela Goodman of NETL Pittsburgh for their support. NR 24 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1352-8505 EI 1573-3009 J9 ENVIRON ECOL STAT JI Environ. Ecol. Stat. PD MAR PY 2017 VL 24 IS 1 BP 109 EP 130 DI 10.1007/s10651-016-0362-y PG 22 WC Environmental Sciences; Mathematics, Interdisciplinary Applications; Statistics & Probability SC Environmental Sciences & Ecology; Mathematics GA EM7SE UT WOS:000395511800005 ER PT J AU Robicheau, BM Young, AP Labutti, K Grigoriev, IV Walker, AK AF Robicheau, Brent M. Young, Alexander P. Labutti, Kurt Grigoriev, Igor V. Walker, Allison K. TI The complete mitochondrial genome of the conifer needle endophyte, Phialocephala scopiformis DAOMC 229536 confirms evolutionary division within the fungal Phialocephala fortinii s.l. Acephala appalanata species complex SO FUNGAL BIOLOGY LA English DT Article DE Gene duplication; Comparative mitochondrial; genomics; Rugulosin; Helotiales ID PHYLOGENETIC ANALYSIS; SEQUENCE; PICEA; ORGANIZATION; METABOLITES; DATABASE; STRAINS; REGION AB Despite the recent surge in mitochondrial (mt) genome sequencing, Kingdom Fungi remains underrepresented with respect to mtDNA. We describe the mt genome of the conifer needle endophyte, Phialocephala scopiformis DAOMC 229536 (Helotiales, Ascomycota). This strain is of interest to the Canadian forestry industry as it produces the anti-insectan compound rugulosin. Sequence was obtained from whole genome shotgun sequencing. Comparison to the only other published Phialocephala mt genome, Phialocephala subalpina, indicates that the suite of common mt genes - coxl-3, cob, nadl-6 and 4L, atp6, 8 and 9, as well as rrnL and rrnS - has retained an identical order. Nad4L remains one of the most conserved mitochondrial genes within Phialocephala. Members of the closely related Phialocephala fortinii s.l. Acephala appalanata species complex (PAC) share too much sequence similarity to properly resolve lineages using ITS barcoding alone. Using P. scopiformis sequence as an outgroup, we determined ancestral gene states that help confirm clades within Phialocephala. Our results show: (1) the complete mt genome of P. scopiformis, representing the 10th complete mt genome for the order Helotiales (containing >3800 species), and (2) how large-scale genomic patterns, such as mitochondrial gene order, can be used to confirm lineages within fungal species complexes. (C) 2016 British Mycological Society. Published by Elsevier Ltd. All rights reserved. C1 [Robicheau, Brent M.; Young, Alexander P.; Walker, Allison K.] Acad Univ, Dept Biol, 33 Westwood Ave, Wolfville, NS B4P 2R6, Canada. [Labutti, Kurt; Grigoriev, Igor V.] US Dept Energy Joint Genome Inst, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA. RP Walker, AK (reprint author), Acad Univ, Dept Biol, 33 Westwood Ave, Wolfville, NS B4P 2R6, Canada. EM allison.walker@acadiau.ca FU NSERC [CRDPJ 421782-11]; Environment and Climate Change Canada Science Horizons Program EYC internship; Mycological Society of America Martin-Baker Research Award; 1000 Fungal Genomes Project; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX The assistance of J.D. Miller, S. Frasz and B. Green (Carleton University); K.A. Seifert, E. Ponomareva, H.D.T. Nguyen, M. Balcerzak, T. Ouellet, T. Barasubiye, G. Louis-Seize, and the Microbiology Molecular Technologies Laboratory (Agriculture and Agri-Food Canada, Eastern Cereal and Oilseed Research Centre, Ottawa); the Genome Quebec Innovation Centre, and M. Nolan (JGI) is gratefully acknowledged. We also thank J. Tanney, H.D.T. Nguyen, S. Redhead and J.D. Miller for comments on an earlier version of the manuscript. This work was supported by NSERC CRDPJ 421782-11 to J. D. Miller and K. A. Seifert, an Environment and Climate Change Canada Science Horizons Program EYC internship to BMR and AKW, a Mycological Society of America Martin-Baker Research Award to AKW and by the 1000 Fungal Genomes Project. The initial mt genome assembly was produced by the U.S. Department of Energy Joint Genome Institute, 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 45 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1878-6146 EI 1878-6162 J9 FUNGAL BIOL-UK JI Fungal Biol. PD MAR PY 2017 VL 121 IS 3 BP 212 EP 221 DI 10.1016/j.funbio.2016.11.007 PG 10 WC Mycology SC Mycology GA EM9EQ UT WOS:000395614700002 PM 28215349 ER PT J AU Penisson, S Singh, T Sniegowski, P Gerrish, P AF Penisson, Sophie Singh, Tanya Sniegowski, Paul Gerrish, Philip TI Dynamics and Fate of Beneficial Mutations Under Lineage Contamination by Linked Deleterious Mutations SO GENETICS LA English DT Article DE adaptation; mutation rates; fixation; multitype branching processes ID ASEXUAL POPULATIONS; MOLECULAR EVOLUTION; NATURAL-SELECTION; ESCHERICHIA-COLI; ERROR CATASTROPHE; MULLERS RATCHET; BACKGROUND SELECTION; PASSENGER MUTATIONS; GENETIC HITCHHIKING; FINITE POPULATIONS AB Beneficial mutations drive adaptive evolution, yet their selective advantage does not ensure their fixation. Haldane's application of single- type branching process theory showed that genetic drift alone could cause the extinction of newly arising beneficial mutations with high probability. With linkage, deleterious mutations will affect the dynamics of beneficial mutations and might further increase their extinction probability. Here, we model the lineage dynamics of a newly arising beneficial mutation as a multitype branching process. Our approach accounts for the combined effects of drift and the stochastic accumulation of linked deleterious mutations, which we call lineage contamination. We first study the lineage- contamination phenomenon in isolation, deriving dynamics and survival probabilities (the complement of extinction probabilities) of beneficial lineages. We find that survival probability is zero when U greater than or similar to sb; where U is deleterious mutation rate and s(b) is the selective advantage of the beneficial mutation in question, and is otherwise depressed below classical predictions by a factor bounded from below by similar to 1 - U/sb. We then put the lineage contamination phenomenon into the context of an evolving population by incorporating the effects of background selection. We find that, under the combined effects of lineage contamination and background selection, ensemble survival probability is never zero but is depressed below classical predictions by a factor bounded from below by e(-epsilon U/sb), where s(b) is mean selective advantage of beneficial mutations, and epsilon = 1 - e(-1) approximate to 0.63. This factor, and other bounds derived from it, are independent of the fitness effects of deleterious mutations. At high enough mutation rates, lineage contamination can depress fixation probabilities to values that approach zero. This fact suggests that high mutation rates can, perhaps paradoxically, (1) alleviate competition among beneficial mutations, or (2) potentially even shut down the adaptive process. We derive critical mutation rates above which these two events become likely. C1 [Penisson, Sophie] Univ Paris Est, UPEC, UPEMLV, Lab Anal & Math Mat Appl,CNRS,UMR 8050, F-94010 Creteil, France. [Singh, Tanya; Sniegowski, Paul] Univ Penn, Dept Biol, Leidy Labs, Philadelphia, PA 19104 USA. [Gerrish, Philip] Georgia Inst Technol, Sch Biol Sci, 310 Ferst Dr, Atlanta, GA 30332 USA. [Gerrish, Philip] Los Alamos Natl Lab, Theoret Biol & Biophys Theoret Div, Los Alamos, NM 87545 USA. [Gerrish, Philip] Univ Autonoma Ciudad Juarez, Inst Ciencias Biomed, Dept Ciencias Quim Biol, Juarez 32310, Chihuahua, Mexico. RP Gerrish, P (reprint author), Georgia Inst Technol, Sch Biol Sci, 310 Ferst Dr, Atlanta, GA 30332 USA. EM pgerrish@gatech.edu FU "Soutien a la recherche des jeunes maitres de conferences" program at the Universite Paris-Est Creteil; Aarhus University, Denmark; Institute of Evolutionary Sciences (ISEM); Mediterranean Center for Environment and Biodiversity (Labex/CeMEB) at the University of Montpellier, France; National Aeronautics and Space Administration [NNA15BB04A] FX We thank Thomas Bataillon, Guillaume Martin, Alan Perelson, Nick Hengartner, Thomas Burr, and Eduarda Pimentel for helpful discussions; two anonymous referees; and Bill Gilson (University of New Mexico-Los Alamos) for vital computer support. S.P. received financial support from the "Soutien a la recherche des jeunes maitres de conferences" program at the Universite Paris-Est Creteil. P.G. carried out much of this work in, and received financial support from, visiting faculty programs at Aarhus University, Denmark, and at the Institute of Evolutionary Sciences (ISEM) and the Mediterranean Center for Environment and Biodiversity (Labex/CeMEB) at the University of Montpellier, France. P.S. and P.G. received financial support from National Aeronautics and Space Administration grant NNA15BB04A. NR 79 TC 0 Z9 0 U1 1 U2 1 PU GENETICS SOCIETY AMERICA PI BETHESDA PA 9650 ROCKVILLE AVE, BETHESDA, MD 20814 USA SN 0016-6731 EI 1943-2631 J9 GENETICS JI Genetics PD MAR PY 2017 VL 205 IS 3 BP 1305 EP 1318 DI 10.1534/genetics.116.194597 PG 14 WC Genetics & Heredity SC Genetics & Heredity GA EN1YT UT WOS:000395807200021 PM 28100591 ER PT J AU Feng, LP Zhou, L Yang, L DePaolo, DJ Tong, SY Liu, YS Owens, TL Gao, S AF Feng, Lan-ping Zhou, Lian Yang, Lu DePaolo, Donald J. Tong, Shuo-Yun Liu, Yong-Sheng Owens, Thomas L. Gao, Shan TI Calcium Isotopic Compositions of Sixteen USGS Reference Materials SO GEOSTANDARDS AND GEOANALYTICAL RESEARCH LA English DT Article DE calcium; stable isotopes; double spike; thermal ionisation mass spectrometry; USGS reference materials ID MC-ICP-MS; IONIZATION MASS-SPECTROMETRY; HIGH-PRECISION MEASUREMENT; NATURAL MATERIALS; FRACTIONATION; CA; DELTA-CA-44/40; RATIOS; MANTLE; CYCLE AB Calcium isotopic compositions of sixteen Ca-bearing USGS geological reference materials including igneous and sedimentary rocks are reported. Calcium isotopic compositions were determined in two laboratories (GPMR, State Key Laboratory of Geological Processes and Mineral Resources, China University of Geosciences, Wuhan; and CIG, Centre for Isotope Geochemistry, University of California, Berkeley) using the Ca-42-Ca-48 double-spike technique by thermal ionisation mass spectrometry. As opposed to common cation exchange resin, a micro-column filled with Ca-selective resin (DGA resin) was used in order to achieve high recovery (>96%) and efficient separation of Ca from the sample matrix. The intermediate measurement precision was evaluated at 0.14 parts per thousand (2s) for delta Ca-44/40(SRM915a) at GPMR, based on replicate measurements of pure Ca reference material NIST SRM 915a, NIST SRM 915b and seawater. Overall, the measurement uncertainties in both laboratories were better than 0.15 parts per thousand at the 2s level. Result validation was carried out for all available data sets. The Ca isotopic compositions of USGS reference materials are not only in agreement between GPMR and CIG, but also in agreement with previously published data within quoted uncertainties. The comprehensive data set reported in this study serves as a reference for both quality assurance and interlaboratory comparison of high precision Ca isotopic study. C1 [Feng, Lan-ping; Zhou, Lian; Tong, Shuo-Yun; Liu, Yong-Sheng; Gao, Shan] China Univ Geosci, Sch Earth Sci, State Key Lab Geol Proc & Mineral Resources, Wuhan 430074, Peoples R China. [Yang, Lu] Natl Res Council Canada, Ottawa, ON K1A 0R6, Canada. [DePaolo, Donald J.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [DePaolo, Donald J.; Owens, Thomas L.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. RP Zhou, L (reprint author), China Univ Geosci, Sch Earth Sci, State Key Lab Geol Proc & Mineral Resources, Wuhan 430074, Peoples R China. EM zhcug@163.com FU National Natural Science Foundation of China [41273005, 41473007]; Ministry of Education of China [IRT0441, B07039]; Most Special Fund from the State Key Laboratory of Geological Processes and Mineral Resources FX We thank Shaun T. Brown from the CIG laboratory for help with analytical training. We also thank Dr. Xiao-dong Deng for constructive suggestions. We would also like to thank two anonymous reviewers and Joint Editor-in-Chief Mary Horan for comments that greatly improved the manuscript. This study was supported financially by the National Natural Science Foundation of China (Nos. 41273005 and 41473007), the Ministry of Education of China (IRT0441 and B07039), the Most Special Fund from the State Key Laboratory of Geological Processes and Mineral Resources. NR 50 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1639-4488 EI 1751-908X J9 GEOSTAND GEOANAL RES JI Geostand. Geoanal. Res. PD MAR PY 2017 VL 41 IS 1 BP 93 EP 106 DI 10.1111/ggr.12131 PG 14 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EM0LJ UT WOS:000395009500008 ER PT J AU Guo, LP Aqil, M Zinger, DS Wang, J AF Guo, Liping Aqil, Mohammad Zinger, Donald S. Wang, Ju TI Design and Evaluation of a Digital Control System SO IEEE INDUSTRY APPLICATIONS MAGAZINE LA English DT Article ID CONVERTERS C1 [Guo, Liping; Aqil, Mohammad; Zinger, Donald S.] North Illinois Univ, De Kalb, IL 60115 USA. [Wang, Ju] Argonne Natl Lab, Chicago, IL 60439 USA. RP Guo, LP (reprint author), North Illinois Univ, De Kalb, IL 60115 USA. EM lguo@niu.edu FU APS at Argonne National Laboratory in Illinois FX This work was supported by the APS at Argonne National Laboratory in Illinois. NR 10 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 1077-2618 EI 1558-0598 J9 IEEE IND APPL MAG JI IEEE Ind. Appl. Mag. PD MAR-APR PY 2017 VL 23 IS 2 BP 17 EP 23 DI 10.1109/MIAS.2016.2600686 PG 7 WC Engineering, Industrial; Engineering, Electrical & Electronic SC Engineering GA EM9LQ UT WOS:000395633500006 ER PT J AU Christian, TM Alberi, K Beaton, DA Fluegel, B Mascarenhas, A AF Christian, Theresa M. Alberi, Kirstin Beaton, Daniel A. Fluegel, Brian Mascarenhas, Angelo TI Spectrally resolved localized states in GaAs1-xBix SO JAPANESE JOURNAL OF APPLIED PHYSICS LA English DT Article ID BAND; GAP AB The role of localized states and their influence on the broader band structure remains a crucial question in understanding the band structure evolution in GaAs1-xBix. In this work, we present clear spectroscopic observations of recombination at several localized states in GaAs1-xBix. Sharp and recognizable photoluminescence features appear in multiple samples and redshift as a function of GaBi fraction between x = 0.16% and 0.4% at a linearized rate of 34 meV per % Bi, weaker than the redshift associated with band-to-band recombination. Interpreting these results in terms of radiative recombination between localized holes and free electrons sheds light on the relative movement of the conduction band minimum and the characteristics of localized bismuth-related trap states in GaAs1-xBix alloys. (C) 2017 The Japan Society of Applied Physics C1 [Christian, Theresa M.; Alberi, Kirstin; Beaton, Daniel A.; Fluegel, Brian; Mascarenhas, Angelo] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Christian, Theresa M.] Univ Colorado, Boulder, CO 80309 USA. RP Christian, TM (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.; Christian, TM (reprint author), Univ Colorado, Boulder, CO 80309 USA. EM theresa.christian@nrel.gov FU Department of Energy Office of Science, Basic Energy Sciences [DE-AC36-80GO28308] FX This work was supported by the Department of Energy Office of Science, Basic Energy Sciences under DE-AC36-80GO28308. 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 U.S. Government purposes. NR 25 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0021-4922 EI 1347-4065 J9 JPN J APPL PHYS JI Jpn. J. Appl. Phys. PD MAR PY 2017 VL 56 IS 3 AR 035801 DI 10.7567/JJAP.56.035801 PG 5 WC Physics, Applied SC Physics GA EN1KC UT WOS:000395767900001 ER PT J AU Odier, P Ecke, RE AF Odier, Philippe Ecke, Robert E. TI Stability, intermittency anduniversal Thorpe length distribution in a laboratory tu rbulent stratified shear flow SO JOURNAL OF FLUID MECHANICS LA English DT Article DE free shear layers; geophysical and geological flows; stratified flows ID HOLMBOE INSTABILITY; KELVIN-HELMHOLTZ; TRANSITION; FLUID; EFFICIENCY; TURBULENCE AB Stratified shear flows occur in many geophysical contexts, from oceanic overflows and river estuaries to wind-driven thermocline layers. We explore a turbulent wall-bounded shear flow of lighter miscible fluid into a quiescent fluid of higher density with a range of Richardson numbers 0 less than or similar to 05 Ri less than or similar to 1. In order to find a stability parameter that allows close comparison with linear theory and with idealized experiments and numerics, we investigate different definitions of Ri. We find that a gradient Richardson number defined on fluid interface sections where there is no overturning at or adjacent to the maximum density gradient position provides an excellent stability parameter, which captures the Miles-Howard linear stability criterion. For small Ri the flow exhibits robust Kelvin-Helmholtz instability, whereas for larger Ri interfacial overturning is more intermittent with less frequent Kelvin-Helmholtz events and emerging Holmboe wave instability consistent with a thicker velocity layer compared with the density layer. We compute the perturbed fraction of interface as a quantitative measure of the flow intermittency, which is approximately 1 for the smallest Ri but decreases rapidly as Ri increases, consistent with linear theory. For the perturbed regions, we use the Thorpe scale to characterize the overturning properties of these flows. The probability distribution of the non-zero Thorpe length yields a universal exponential form, suggesting that much of the overturning results from increasingly intermittent Kelvin-Helmholtz instability events. The distribution of turbulent kinetic energy, conditioned on the intermittency fraction, has a similar form, suggesting an explanation for the universal scaling collapse of the Thorpe length distribution. C1 [Odier, Philippe] Univ Claude Bernard Lyon 1, ENS Lyon, CNRS, Phys Lab, F-69342 Lyon, France. [Ecke, Robert E.] Los Alamos Natl Lab, Ctr Nonlinear Studies & Condensed Matter & Magnet, Los Alamos, NM 87545 USA. RP Odier, P (reprint author), Univ Claude Bernard Lyon 1, ENS Lyon, CNRS, Phys Lab, F-69342 Lyon, France. EM podier@ens-lyon.fr FU National Nuclear Security Administration of the US Department of Energy [DE-AC52-06NA25396] FX Work at Los Alamos National Laboratory was funded by the National Nuclear Security Administration of the US Department of Energy under Contract no. DE-AC52-06NA25396 through the LDRD program. NR 35 TC 0 Z9 0 U1 0 U2 0 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0022-1120 EI 1469-7645 J9 J FLUID MECH JI J. Fluid Mech. PD MAR PY 2017 VL 815 BP 243 EP 256 DI 10.1017/jfm.2017.48 PG 14 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA EM6MJ UT WOS:000395426400011 ER PT J AU Wang, HO Hawkes, ER Chen, JH Zhou, B Li, ZS Alden, M AF Wang, Haiou Hawkes, Evatt R. Chen, Jacqueline H. Zhou, Bo Li, Zhongshan Alden, Marcus TI Direct numerical simulations of a high Karlovitz number laboratory premixed jet flame - an analysis of flame stretch and flame thickening SO JOURNAL OF FLUID MECHANICS LA English DT Article DE combustion; reacting flows; turbulent reacting flows ID REACTION ZONES REGIME; SURFACE-DENSITY; INTENSE TURBULENCE; METHANE/AIR FLAMES; SCALAR FIELDS; CHEMISTRY; COMBUSTION; EQUATION; STABILIZATION; PROPAGATION AB This article reports an analysis of the first detailed chemistry direct numerical simulation (DNS) of a high Karlovitz number laboratory premixed flame. The DNS results are first compared with those from laser-based diagnostics with good agreement. The subsequent analysis focuses on a detailed investigation of the flame area, its local thickness and their rates of change in isosurface following reference frames, quantities that are intimately connected. The net flame stretch is demonstrated to be a small residual of large competing terms: the positive tangential strain term and the negative curvature stretch term. The latter is found to be driven by flame speed-curvature correlations and dominated in net by low probability highly curved regions. Flame thickening is demonstrated to be substantial on average, while local regions of flame thinning are also observed. The rate of change of the flame thickness (as measured by the scalar gradient magnitude) is demonstrated, analogously to flame stretch, to be a competition between straining tending to increase gradients and flame speed variations in the normal direction tending to decrease them. The flame stretch and flame thickness analyses are connected by the observation that high positive tangential strain rate regions generally correspond with low curvature regions; these regions tend to be positively stretched in net and are relatively thinner compared with other regions. High curvature magnitude regions (both positive and negative) generally correspond with lower tangential strain; these regions are in net negatively stretched and thickened substantially. C1 [Wang, Haiou; Hawkes, Evatt R.] Univ New South Wales, Sch Mech & Mfg Engn, Sydney, NSW 2052, Australia. [Hawkes, Evatt R.] Univ New South Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia. [Chen, Jacqueline H.] Sandia Natl Labs, Livermore, CA 94550 USA. [Zhou, Bo; Li, Zhongshan; Alden, Marcus] Lund Univ, Div Combust Phys, POB 118, S-22100 Lund, Sweden. RP Wang, HO (reprint author), Univ New South Wales, Sch Mech & Mfg Engn, Sydney, NSW 2052, Australia. EM haiou.wang@unsw.edu.au FU Australian Research Council (ARC); Division of Chemical Sciences, Geosciences and Biosciences; Office of Basic Energy Sciences; US Department of Energy (DOE); Sandia Corporation; Lockheed Martin Company; US Department of Energy [De-AC04-94-AL85000]; Swedish Energy Agency; Australian Government; Government of Western Australia FX The work at UNSW Australia was supported by the Australian Research Council (ARC). The work at Sandia National Laboratories was supported by the Division of Chemical Sciences, Geosciences and Biosciences, the Office of Basic Energy Sciences, the US Department of Energy (DOE). Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the US Department of Energy under contract De-AC04-94-AL85000. The work at Lund University was supported by the Swedish Energy Agency. The DNS runs were carried out under the Petascale Pioneers Program and National Computational Merit Allocation Scheme at the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia. NR 57 TC 0 Z9 0 U1 2 U2 2 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0022-1120 EI 1469-7645 J9 J FLUID MECH JI J. Fluid Mech. PD MAR PY 2017 VL 815 BP 511 EP 536 DI 10.1017/jfm.2017.53 PG 26 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA EM6MJ UT WOS:000395426400020 ER PT J AU Kalafsky, RV Rosko, HM AF Kalafsky, Ronald V. Rosko, Helen M. TI Applying Geography Course Projects to Issues in City Resilience and Global Connectivity SO JOURNAL OF GEOGRAPHY LA English DT Article DE geographic education; globalization; urban geography; economic geography; hazards ID ECONOMIC-DEVELOPMENT; CITIES; REFLECTIONS; REGIONS AB Globalization would appear to be a subject that easily could be addressed in geography classrooms, yet this is not always the case. In terms of pedagogy, many geographers are concerned whether the field has been adequately engaging various components of this topic (e.g., connectivity, core-periphery), especially in terms of making the subject matter relevant to students. This article presents the results of a recent course project situated at the intersection of city-level resilience to hazards and connectivity with the global economy, utilizing SWOT analysis. The student projects demonstrated that this comparatively simple analytical tool was a useful means for exploring and integrating key topics in globalization and urban-economic geography, while also facilitating a problem-based learning environment. C1 [Kalafsky, Ronald V.] Univ Tennessee, Dept Geog, Knoxville, TN 37996 USA. [Rosko, Helen M.] ORNL, GIST, Oak Ridge, TN USA. RP Kalafsky, RV (reprint author), Univ Tennessee, Dept Geog, Knoxville, TN 37996 USA. NR 71 TC 0 Z9 0 U1 1 U2 1 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0022-1341 EI 1752-6868 J9 J GEOGR JI J. Geogr. PD MAR-APR PY 2017 VL 116 IS 2 BP 67 EP 78 PG 12 WC Geography SC Geography GA EM1FP UT WOS:000395063800003 ER PT J AU Upadhyay, P Hovanski, Y Jana, S Fifield, LS AF Upadhyay, Piyush Hovanski, Yuri Jana, Saumyadeep Fifield, Leonard S. TI Joining Dissimilar Materials Using Friction Stir Scribe Technique SO JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME LA English DT Article AB Development of a robust and cost-effective method of joining dissimilar materials could provide a critical pathway to enable widespread use of multimaterial designs and components in mainstream industrial applications. The use of multimaterial components such as steel- aluminum and aluminum-polymer would allow design engineers to optimize material utilization based on service requirements and could often lead to weight and cost reductions. However, producing an effective joint between materials with vastly different thermal, microstructural, and deformation responses is highly problematic using conventional joining and/or fastening methods. This is especially challenging in cost sensitive, high volume markets that largely rely on low cost joining solutions. Friction stir scribe (FSS) technology was developed to meet the demands of joining materials with drastically different properties and melting regimes. The process enables joining of light metals like magnesium and aluminum to high temperature materials like steel and titanium. Viable joints between polymer composites and metal can also be made using this method. This paper will present the state of the art, progress made, and challenges associated with this innovative derivative of friction stir welding (FSW) in reference to joining dissimilar metals and polymer/metal com-binations. C1 [Upadhyay, Piyush; Hovanski, Yuri; Jana, Saumyadeep; Fifield, Leonard S.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. RP Upadhyay, P (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM piyush.upadhyay@pnnl.gov FU U.S. Department of Energy [DE-AC05-76RL01830]; U.S. Department of Energy Office of Vehicle Technologies, Lightweight Materials program; OEMs-General Motors; Honda RD Americas; Fiat Chrysler Automobile FX Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RL01830. This work was sponsored by W. Joost in association with the U.S. Department of Energy Office of Vehicle Technologies as part of the Lightweight Materials program along with participating automotive OEMs-General Motors, Honda R&D Americas and Fiat Chrysler Automobile. NR 3 TC 0 Z9 0 U1 1 U2 1 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 1087-1357 EI 1528-8935 J9 J MANUF SCI E-T ASME JI J. Manuf. Sci. Eng.-Trans. ASME PD MAR PY 2017 VL 139 IS 3 AR 034501 DI 10.1115/1.4034629 PG 3 WC Engineering, Manufacturing; Engineering, Mechanical SC Engineering GA EM2CW UT WOS:000395125000021 ER PT J AU Leonard, DN Hellmann, R AF Leonard, D. N. Hellmann, R. TI Exploring dynamic surface processes during silicate mineral (wollastonite) dissolution with liquid cell TEM SO JOURNAL OF MICROSCOPY LA English DT Article DE Bulk dissolution rate; crystalline wollastonite mineral; lamella preparation by FIB; liquid cell TEM; step edge and terrace movement; surface retreat rates ID COCHLEAR IMPLANT ELECTRODES; HARD X-RAYS; COMPUTED-TOMOGRAPHY; SCALA-TYMPANI; INNER-EAR; MICRO-CT; MORPHOLOGY; MEMBRANE; INSERTION; POSITION AB Most liquid cell transmission electron microscopy (LC TEM) studies focus on nanoparticles or nanowires, in large part because the preparation and study of materials in this size range is straightforward. By contrast, this is not true for samples in the micrometre size range, in large part because of the difficulties associated with sample preparation starting from a 'bulk' material. There are also many advantages inherent to the study of micrometre-sized samples compared to their nanometre-sized counterparts. Here, we present a liquid cell transmission electron study that employed an innovative sample preparation technique using focused ion beam (FIB) milling to fabricate micrometre-sized electron transparent lamellae that were then welded to the liquid cell substrate. This technique, for which we have described in detail all of the fabrication steps, allows for samples having dimensions of several square micrometres to be observed by TEM in situ in a liquid. We applied this technique to test whether we could observe and measure in situ dissolution of a crystalline material called wollastonite, a calcium silicate mineral. More specifically, this study was used to observe and record surface dynamics associated with step and terrace edge movement, which are ultimately linked to the overall rate of dissolution. The wollastonite lamella underwent chemical reactions in pure deionized water at ambient temperature in a liquid cell with a 5-mu m-spacer thickness. The movement of surface steps and terraces was measured periodically over a period of almost 5 h. Quite unexpectedly, the one-dimensional rates of retreat of these surface features were not constant, but changed over time. In addition, there were noticeable quantitative differences in retreat rates as a function crystallographic orientation, indicating that surface retreat is anisotropic. Several bulk rates of dissolution were also determined (1.6-4.2 . 10(-7) mol m(-2) s(-1)) using the rates of retreat of representative terraces and steps, and were found to be within one order of magnitude of dissolution rates in the literature based on aqueous chemistry data. C1 [Leonard, D. N.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA. [Hellmann, R.] Univ Grenoble Alpes, ISTerre Inst Earth Sci, Grenoble, France. [Hellmann, R.] CNRS, UMR 5275, ISTerre, Grenoble, France. RP Leonard, DN (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA. EM leonarddn@ornl.gov FU CNMS [CNMS2015-012, CNMS2014-R69]; program PICS CNRS [06736]; SYSTER program of CNRS-INSU FX This research was conducted at Oak Ridge National Laboratory at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Research was funded by CNMS grant CNMS2015-012 (PI R. Hellmann) and a CNMS rapidproposalCNMS2014-R69(PI R. Hellmann). The authors acknowledge the help and advice of R. Unocic (CNMS) for LC TEM, as well as EBSD measurements by G. Morvan, LHyGeS, Univ. Strasbourg. We in particular would also like to thank J. Eskelsen (ORNL) for the SAED determinations. Travel and lodging expenses for RH were provided by a grant from the program PICS CNRS no. 06736, as well as the SYSTER program of CNRS-INSU. We thank the 3 anonymous reviewers for their helpful and constructive comments. NR 38 TC 0 Z9 0 U1 3 U2 3 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-2720 EI 1365-2818 J9 J MICROSC-OXFORD JI J. Microsc.. PD MAR PY 2017 VL 265 IS 3 BP 358 EP 371 DI 10.1111/jmi.12509 PG 14 WC Microscopy SC Microscopy GA EL8ZV UT WOS:000394909800010 PM 27918627 ER PT J AU Youker, AJ Chemerisov, SD Tkac, P Kalensky, M Heltemes, TA Rotsch, DA Vandegrift, GF Krebs, JF Makarashvili, V Stepinski, DC AF Youker, Amanda J. Chemerisov, Sergey D. Tkac, Peter Kalensky, Michael Heltemes, Thad A. Rotsch, David A. Vandegrift, George F. Krebs, John F. Makarashvili, Vakho Stepinski, Dominique C. TI Fission-Produced Mo-99 Without a Nuclear Reactor SO JOURNAL OF NUCLEAR MEDICINE LA English DT Article DE Mo-99; fission; accelerator AB Mo-99, the parent of the widely used medical isotope (99)mTc, is currently produced by irradiation of enriched uranium in nuclear reactors. The supply of this isotope is encumbered by the aging of these reactors and concerns about international transportation and nuclear proliferation. Methods: We report results for the production of Mo-99 from the accelerator-driven subcritical fission of an aqueous solution containing low enriched uranium. The predominately fast neutrons generated by impinging high-energy electrons onto a tantalum convertor are moderated to thermal energies to increase fission processes. The separation, recovery, and purification of Mo-99 were demonstrated using a recycled uranyl sulfate solution. Conclusion: The Mo-99 yield and purity were found to be unaffected by reuse of the previously irradiated and processed uranyl sulfate solution. Results from a 51.8-GBq Mo-99 production run are presented. C1 [Youker, Amanda J.; Chemerisov, Sergey D.; Tkac, Peter; Kalensky, Michael; Heltemes, Thad A.; Rotsch, David A.; Vandegrift, George F.; Krebs, John F.; Makarashvili, Vakho; Stepinski, Dominique C.] Argonne Natl Lab, Nucl Engn Div, Bldg 205,9700 S Cass Ave, Argonne, IL 60439 USA. RP Youker, AJ (reprint author), Argonne Natl Lab, Nucl Engn Div, Bldg 205,9700 S Cass Ave, Argonne, IL 60439 USA. EM youker@anl.gov FU U.S. Department of Energy; National Nuclear Security Administration's (NNSA's) Office of Defense Nuclear Nonproliferation [DE-AC02-06CH11357] FX Financial support for this study was provided by the U.S. Department of Energy, National Nuclear Security Administration's (NNSA's) Office of Defense Nuclear Nonproliferation, under contract DE-AC02-06CH11357. No other potential conflict of interest relevant to this article was reported. NR 15 TC 0 Z9 0 U1 0 U2 0 PU SOC NUCLEAR MEDICINE INC PI RESTON PA 1850 SAMUEL MORSE DR, RESTON, VA 20190-5316 USA SN 0161-5505 EI 1535-5667 J9 J NUCL MED JI J. Nucl. Med. PD MAR 1 PY 2017 VL 58 IS 3 BP 514 EP 517 DI 10.2967/jnumed.116.181040 PG 4 WC Radiology, Nuclear Medicine & Medical Imaging SC Radiology, Nuclear Medicine & Medical Imaging GA EN1AN UT WOS:000395742700028 PM 27688474 ER PT J AU Mumpower, MR McLaughlin, GC Surman, R Steiner, AW AF Mumpower, M. R. McLaughlin, G. C. Surman, R. Steiner, A. W. TI Reverse engineering nuclear properties from rare earth abundances in the r process SO JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS LA English DT Article DE r-process; nucleosynthesis; nuclear masses; rare earth peak ID METAL-POOR STARS; ENERGY MAGNETIC RADIATION; NEUTRON-CAPTURE ELEMENTS; DECAY HALF-LIVES; PROCESS NUCLEOSYNTHESIS; BETA-DECAY; MODEL-CALCULATIONS; REACTION-RATES; MASS FORMULA; EARLY GALAXY AB The bulk of the rare earth elements are believed to be synthesized in the rapid neutron capture process or r process of nucleosynthesis. The solar r-process residuals show a small peak in the rare earths around A similar to 160, which is proposed to be formed dynamically during the end phase of the r process by a pileup of material. This abundance feature is of particular importance as it is sensitive to both the nuclear physics inputs and the astrophysical conditions of the main r process. We explore the formation of the rare earth peak from the perspective of an inverse problem, using Monte Carlo studies of nuclear masses to investigate the unknown nuclear properties required to best match rare earth abundance sector of the solar isotopic residuals. When nuclear masses are changed, we recalculate the relevant beta-decay properties and neutron capture rates in the rare earth region. The feedback provided by this observational constraint allows for the reverse engineering of nuclear properties far from stability where no experimental information exists. We investigate a range of astrophysical conditions with this method and show how these lead to different predictions in the nuclear properties influential to the formation of the rare earth peak. We conclude that targeted experimental campaigns in this region will help to resolve the type of conditions responsible for the production of the rare earth nuclei, and will provide new insights into the longstanding problem of the astrophysical site(s) of the r process. C1 [Mumpower, M. R.] Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [McLaughlin, G. C.] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Surman, R.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Steiner, A. W.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Steiner, A. W.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Mumpower, MR (reprint author), Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM matthew@mumpower.net FU National Science Foundation [PHY1554876]; Joint Institute for Nuclear Astrophysics [PHY0822648, PHY1419765]; US Department of Energy [DE-SC0013039, DE-FG02-02ER41216]; National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396] FX This work was supported in part by the National Science Foundation through grant number PHY1554876 (AWS) and the Joint Institute for Nuclear Astrophysics grant numbers PHY0822648 and PHY1419765 (MM), and the US Department of Energy under grant numbers DE-SC0013039 (RS) and DE-FG02-02ER41216 (GCM). A portion of this work was also carried out under the auspices of the National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396 (MM). The LA-UR # for this paper is:. LA-UR-16-27225. NR 100 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0954-3899 EI 1361-6471 J9 J PHYS G NUCL PARTIC JI J. Phys. G-Nucl. Part. Phys. PD MAR PY 2017 VL 44 IS 3 AR 034003 DI 10.1088/1361-6471/44/3/034003 PG 30 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EN1HE UT WOS:000395760300001 ER PT J AU Earl, C Might, M Bagusetty, A Sutherland, JC AF Earl, Christopher Might, Matthew Bagusetty, Abhishek Sutherland, James C. TI Nebo: An efficient, parallel, and portable domain-specific language for numerically solving partial differential equations SO JOURNAL OF SYSTEMS AND SOFTWARE LA English DT Article; Proceedings Paper CT 1st International Workshop on Software Engineering for Parallel Systems (SEPS) co-located with SPLASH Conference CY OCT 21, 2014 CL Portland, OR DE Domain-specific language embedded in C plus; GPGPU AB This paper presents Nebo, a declarative domain-specific language embedded in C++ for discretizing partial differential equations for transport phenomena on multiple architectures. Application programmers use Nebo to write code that appears sequential but can be run in parallel, without editing the code. Currently Nebo supports single-thread execution, multi-thread execution, and many-core (GPU-based) execution. With single-thread execution, Nebo performs on par with code written by domain experts. With multi-thread execution, Nebo can linearly scale (with roughly 90% efficiency) up to 12 cores, compared to its single-thread execution. Moreover, Nebo's many-core execution can be over 140x faster than its single thread execution. (C) 2016 Elsevier Inc. All rights reserved. C1 [Earl, Christopher] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Might, Matthew; Sutherland, James C.] Univ Utah, Salt Lake City, UT 84112 USA. [Bagusetty, Abhishek] Univ Utah, Salt Lake City, UT 84112 USA. RP Earl, C (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM ear12@llnl.gov; might@cs.utah.edu; abb58@pitt.edu; James.Sutherland@utah.edu FU NSF PetaApps award [0904631]; DOE [DE-NA0000740]; National Science Foundation [1248464]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344, LLNL-JRNL-665611] FX The authors gratefully acknowledge support from NSF PetaApps award 0904631 and DOE Cooperative Agreement DE-NA0000740. This material is based in part upon work supported by the National Science Foundation under Grant Number 1248464. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation. This work was performed in part under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Document number: LLNL-JRNL-665611. NR 22 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0164-1212 EI 1873-1228 J9 J SYST SOFTWARE JI J. Syst. Softw. PD MAR PY 2017 VL 125 BP 389 EP 400 DI 10.1016/j.jss.2016.01.023 PG 12 WC Computer Science, Software Engineering; Computer Science, Theory & Methods SC Computer Science GA EM5NX UT WOS:000395359500026 ER PT J AU Lutz, LJ Gaffney-Stomberg, E Williams, KW McGraw, SM Niro, PJ Karl, JP Cable, SJ Cropper, TL McClung, JP AF Lutz, Laura J. Gaffney-Stomberg, Erin Williams, Kelly W. McGraw, Susan M. Niro, Philip J. Karl, J. Philip Cable, Sonya J. Cropper, Thomas L. McClung, James P. TI Adherence to the Dietary Guidelines for Americans Is Associated with Psychological Resilience in Young Adults: A Cross-Sectional Study SO JOURNAL OF THE ACADEMY OF NUTRITION AND DIETETICS LA English DT Article DE Healthy Eating Index; Resilience; Diet quality; Dietary Guidelines for Americans; Nutrition ID PLACEBO-CONTROLLED TRIAL; DOUBLE-BLIND; IRON STATUS; US ADULTS; HEALTH; RISK; DISEASE; SUPPLEMENTATION; BEHAVIOR; CALCIUM AB Background The 2010 Healthy Eating Index (HEI-2010), a measure of diet quality, is used to quantify adherence to the Dietary Guidelines for Americans. Better HEI scores have been associated with positive health outcomes; however, the relationship between diet quality and psychological resilience, a mental health attribute for coping with adversity, has not been assessed. Objective The objective of the present study was to assess the relationship between diet quality and psychological resilience, and the relationship between resilience and demographics, anthropometrics, socioeconomic status, and health behavior. Design In this cross-sectional study, HEI-2010 scores and resilience were assessed using the Block food frequency questionnaire and the Connor-Davidson Resilience Scale. Other factors that can affect the relationship between HEI-2010 scores and resilience were assessed using surveys, and height and weight were measured to calculate body mass index. Participants/setting Male and female Army and Air Force recruits (n=834) enrolled in a randomized controlled trial and 656 (mean standard deviation [SD] age=21 +/- 3.3 years) were included in this analysis. Data were collected before the initiation of military training at Fort Sill, OK (2012-2013) and Lackland Air Force Base, TX (2013-2014). Statistical analysis performed Participants were split into low-and high-resilience groups based on Connor-Davidson Resilience Scale scores. Student's t test and chi(2) tests were used to determine differences between groups for continuous and categorical variables, respectively. Logistic regression was utilized to identify predictors of resilience. Results Better diet quality was associated with resilience; higher HEI predicted an increased likelihood (odds ratio=1.02; 95% CI 1.01 to 1.04) of a participant being in the high-resilience group after including race, ethnicity, education, smoking, age, body mass index, sex, and military branch in the full model. The data indicate that with every 10-point increase in HEI score, there was a 22% increased likelihood of being in the high resilience group. Conclusions Registered dietitian nutritionists should continue to encourage attainable changes to improve diet; study data suggest that small improvements in diet quality can be associated with better psychological resilience. J Acad Nutr Diet. 2017;117:396-403. C1 [Lutz, Laura J.; Williams, Kelly W.; McGraw, Susan M.; Niro, Philip J.; Karl, J. Philip; McClung, James P.] US Army Res Inst Environm Med, Mil Nutr Div, Natick, MA 01760 USA. [Gaffney-Stomberg, Erin] US Army Res Inst Environm Med, Mil Performance Div, Natick, MA USA. [Williams, Kelly W.] Oak Ridge Inst Sci & Educ Program, Oak Ridge, TN USA. [Cable, Sonya J.] Womack Army Med Ctr, Nutr Care Div, Ft Bragg, NC USA. [Cropper, Thomas L.] Lackland AFB, Trainee Hlth Surveillance, Lackland AFB, TX USA. RP McClung, JP (reprint author), US Army Res Inst Environm Med, Mil Nutr Div, Natick, MA 01760 USA. EM James.P.McClung8.civ@mail.mil FU US Army Medical Research and Materiel Command FX This project was funded by US Army Medical Research and Materiel Command. The study sponsor had no role in study design, collection, analysis, and interpretation of data; writing the report, or the decision to submit the report for publication. NR 43 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 2212-2672 EI 2212-2680 J9 J ACAD NUTR DIET JI J. Acad. Nutr. Diet. PD MAR PY 2017 VL 117 IS 3 BP 396 EP 403 DI 10.1016/j.jand.2016.09.018 PG 8 WC Nutrition & Dietetics SC Nutrition & Dietetics GA EM7MH UT WOS:000395495400008 PM 27825793 ER PT J AU Wang, J Jain, R Shen, XL Sun, XX Cheng, MY Liao, JC Yuan, QP Yan, YJ AF Wang, Jia Jain, Rachit Shen, Xiaolin Sun, Xinxiao Cheng, Mengyin Liao, James C. Yuan, Qipeng Yan, Yajun TI Rational engineering of diol dehydratase enables 1,4-butanediol biosynthesis from xylose SO METABOLIC ENGINEERING LA English DT Article DE 1,4-Butanediol; Diol dehydratase; Xylose metabolism; 1,2,4-Butanetriol; Protein engineering ID COENZYME B-12-DEPENDENT ENZYME; ESCHERICHIA-COLI; INACTIVATION; OPTIMIZATION; PATHWAYS; GLYCEROL; GENES; 1,2,4-BUTANETRIOL; DEHYDROGENASE; MECHANISM AB Establishing novel synthetic routes for microbial production of chemicals often requires overcoming pathway bottlenecks by tailoring enzymes to enhance bio-catalysis or even achieve non-native catalysis. Diol dehydratases have been extensively studied for their interactions with C2 and C3 diols. However, attempts on utilizing these insights to enable catalysis on non-native substrates with more than two hydroxyl groups have been plagued with low efficiencies. Here, we rationally engineered the Klebsiella oxytoca diol dehydratase to enable and enhance catalytic activity toward a non-native C4 triol, 1,2,4-butanetriol. We analyzed dehydratase's interaction with 1,2-propanediol and glycerol, which led us to develop rationally conceived hypotheses. An in silico approach was then developed to identify and screen candidate mutants with desired activity. This led to an engineered diol dehydratase with nearly 5 fold higher catalytic activity toward 1,2,4-butanetriol than the wild type as determined by in vitro assays. Based on this result, we then expanded the 1,2,4-butanetriol pathway to establish a novel 1,4-butanediol production platform. We engineered Escherichia coli's xylose catabolism to enhance the biosynthesis of 1,2,4-butanetriol from 224 mg/L to 1506 mg/L. By introducing the complete pathway in the engineered strain we achieve de novo biosynthesis of 1,4-butanediol at 209 mg/L from xylose. This work expands the repertoire of substrates catalyzed by diol dehydratases and serves as an elucidation to establish novel biosynthetic pathways involving dehydratase based biocatalysis. C1 [Wang, Jia; Shen, Xiaolin; Sun, Xinxiao; Yuan, Qipeng] Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China. [Wang, Jia; Shen, Xiaolin; Sun, Xinxiao; Yuan, Qipeng] Beijing Univ Chem Technol, Beijing Adv Innovat Ctr Soft Matter Sci & Engn, Beijing 100029, Peoples R China. [Jain, Rachit; Cheng, Mengyin; Yan, Yajun] Univ Georgia, Coll Engn, Athens, GA 30602 USA. [Liao, James C.] Univ Calif Los Angeles, Dept Chem & Biomol Engn, 420 Westwood Plaza, Los Angeles, CA 90095 USA. [Liao, James C.] Univ Calif Los Angeles, DOE, Inst Genom & Prote, 420 Westwood Plaza, Los Angeles, CA 90095 USA. RP Yuan, QP (reprint author), Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China.; Yan, YJ (reprint author), Univ Georgia, Coll Engn, Athens, GA 30602 USA. EM yuanqp@mail.buct.edu.cn; yajunyan@uga.edu FU National Science Foundation [1349499]; National Natural Science Foundation of China [21376017, 21406010, 21636001]; Programme of Introducing Talents of Discipline to Universities ("111" project) [B13005]; Program for Changjiang Scholars and Innovative Research Team in Universities in China [IRT13045] FX This work was supported by National Science Foundation (Grant number 1349499). We would also like to thank the National Natural Science Foundation of China (21376017, 21406010, 21636001), the Programme of Introducing Talents of Discipline to Universities ("111" project, B13005), the Program for Changjiang Scholars and Innovative Research Team in Universities in China (No. IRT13045). NR 47 TC 0 Z9 0 U1 4 U2 4 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1096-7176 EI 1096-7184 J9 METAB ENG JI Metab. Eng. PD MAR PY 2017 VL 40 BP 148 EP 156 DI 10.1016/j.ymben.2017.02.003 PG 9 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EP9PH UT WOS:000397705000016 PM 28215518 ER PT J AU Kim, SR Skerker, JM Kong, II Kim, H Maurer, MJ Zhang, GC Peng, DR Wei, N Arkin, AP Jin, YS AF Kim, Soo Rin Skerker, Jeffrey M. Kong, In Iok Kim, Heejin Maurer, Matthew J. Zhang, Guo-Chang Peng, Dairong Wei, Na Arkin, Adam P. Jin, Yong-Su TI Metabolic engineering of a haploid strain derived from a triploid industrial yeast for producing cellulosic ethanol SO METABOLIC ENGINEERING LA English DT Article DE Industrial strain; Cellulosic ethanol; Polyploid; Haploid isolation; Xylose fermentation; Miscanthus; Inhibitor tolerance ID SACCHAROMYCES-CEREVISIAE STRAIN; XYLOSE-FERMENTING YEAST; PENTOSE-PHOSPHATE PATHWAY; CARRIER DNA/PEG METHOD; ESCHERICHIA-COLI; ACETIC-ACID; XYLITOL DEHYDROGENASE; BIOFUEL PRODUCTION; GENOME SEQUENCE; PHO13 DELETION AB Many desired phenotypes for producing cellulosic biofuels are often observed in industrial Saccharomyces cerevisiae strains. However, many industrial yeast strains are polyploid and have low spore viability, making it difficult to use these strains for metabolic engineering applications. We selected the polyploid industrial strain S. cerevisiae ATCC 4124 exhibiting rapid glucose fermentation capability, high ethanol productivity, strong heat and inhibitor tolerance in order to construct an optimal yeast strain for producing cellulosic ethanol. Here, we focused on developing a general approach and high-throughput screening method to isolate stable haploid segregants derived from a polyploid parent, such as triploid ATCC 4124 with a poor spore viability. Specifically, we deleted the HO genes, performed random sporulation, and screened the resulting segregants based on growth rate, mating type, and ploidy. Only one stable haploid derivative (4124-S60) was isolated, while 14 other segregants with a stable mating type were aneuploid. The 4124-S60 strain inherited only a subset of desirable traits present in the parent strain, same as other aneuploids, suggesting that glucose fermentation and specific ethanol productivity are likely to be genetically complex traits and/or they might depend on ploidy. Nonetheless, the 4124-60 strain did inherit the ability to tolerate fermentation inhibitors. When additional genetic perturbations known to improve xylose fermentation were introduced into the 4124-60 strain, the resulting engineered strain (IIK1) was able to ferment a Miscanthus hydrolysate better than a previously engineered laboratory strain (SR8), built by making the same genetic changes. However, the IIK1 strain showed higher glycerol and xylitol yields than the SR8 strain. In order to decrease glycerol and xylitol production, an NADH-dependent acetate reduction pathway was introduced into the IIK1 strain. By consuming 2.4 g/L of acetate, the resulting strain (IIK1A) exhibited a 14% higher ethanol yield and 46% lower byproduct yield than the IIK1 strain from anaerobic fermentation of the Miscanthus hydrolysate. Our results demonstrate that industrial yeast strains can be engineered via haploid isolation. The isolated haploid strain (4124-S60) can be used for metabolic engineering to produce fuels and chemicals. C1 [Kim, Soo Rin; Kong, In Iok; Kim, Heejin; Wei, Na; Jin, Yong-Su] Univ Illinois, Energy Biosci Inst, Urbana, IL 61801 USA. [Kim, Soo Rin] Kyungpook Natl Univ, Sch Food Sci & Biotechnol, Daegu, South Korea. [Skerker, Jeffrey M.; Maurer, Matthew J.; Arkin, Adam P.] Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94720 USA. [Skerker, Jeffrey M.; Arkin, Adam P.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Kong, In Iok; Kim, Heejin; Zhang, Guo-Chang; Peng, Dairong; Jin, Yong-Su] Univ Illinois, Dept Food Sci & Human Nutr, Urbana, IL USA. [Wei, Na] Univ Notre Dame, Dept Civil & Environm Engn & Earth Sci, South Bend, IN USA. [Arkin, Adam P.] Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, Berkeley, CA USA. [Jin, Yong-Su] Univ Illinois, Carl R Woese Inst Genom Biol, Urbana, IL USA. [Skerker, Jeffrey M.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA USA. RP Jin, YS (reprint author), Univ Illinois, Energy Biosci Inst, Urbana, IL 61801 USA.; Arkin, AP (reprint author), Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94720 USA. EM aparkin@lbl.gov; ysjin@illinois.edu FU EBI [OO7G02, OO1G22] FX This research was supported by EBI grant OO7G02 to A.P.A and EBI grant OO1G22 to Y.S.J. NR 72 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 1096-7176 EI 1096-7184 J9 METAB ENG JI Metab. Eng. PD MAR PY 2017 VL 40 BP 176 EP 185 DI 10.1016/j.ymben.2017.02.006 PG 10 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EP9PH UT WOS:000397705000019 PM 28216106 ER PT J AU Nagpure, S Browning, JF Rankin, SE AF Nagpure, Suraj Browning, James F. Rankin, Stephen E. TI Incorporating poly(3-hexyl thiophene) into orthogonally aligned cylindrical nanopores of titania for optoelectronics SO MICROPOROUS AND MESOPOROUS MATERIALS LA English DT Article DE Titania; Organic-inorganic; P3HT; Oriented; Nanopores ID HETEROJUNCTION SOLAR-CELLS; TIO2 THIN-FILMS; MESOPOROUS TITANIA; CONJUGATED POLYMERS; PHOTOVOLTAIC APPLICATIONS; PHOTOCATALYTIC ACTIVITY; PORE ORIENTATION; CHARGE-TRANSFER; NANOTUBE ARRAY; QUANTUM DOTS AB The incorporation of hole conducting polymer poly(3-hexyl thiophene) (P3HT) into the 8-9 nm cylindrical nanopores of titania is investigated using films with a unique orthogonally oriented hexagonal close packed mesostructure. The films are synthesized using evaporation induced self-assembly (EISA) with Pluronic triblock copolymer F127 as the structure directing agent. The orthogonally oriented cylindrical nanopore structure was chosen over a cubic structure because confinement in uniform cylindrical channels is hypothesized to enhance hole conductivity of P3HT by inducing local polymer chain ordering. Orthogonal orientation of the cylindrical nanopores is achieved by modifying the substrate (FTO-coated glass slides) with crosslinked F127. After thermal treatment to remove organic templates from the films, P3HT is infiltrated into the nanopores by spin coating a 1 wt% P3HT solution in chlorobenzene onto the titania films followed by thermal annealing under vacuum at 200 degrees C. The results show that infiltration is essentially complete after 30 min of annealing, with little or no further infiltration thereafter. A final infiltration depth of -14 nm is measured for P3HT into the nanopores of titania using neutron reflectometry measurements. Photoluminescence measurements demonstrate that charge transfer at the P3HT-TiO2 interface improves as the P3HT is infiltrated into the pores, suggesting that an active organic-inorganic heterojuction is formed in the materials. (C) 2016 Elsevier Inc. All rights reserved. C1 [Nagpure, Suraj; Rankin, Stephen E.] Univ Kentucky, Dept Chem & Mat Engn, 177 FP Anderson Tower, Lexington, KY 40506 USA. [Browning, James F.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN USA. RP Rankin, SE (reprint author), Univ Kentucky, Dept Chem & Mat Engn, 177 FP Anderson Tower, Lexington, KY 40506 USA. EM srankin@engr.uky.edu FU U.S. Department of Energy EPSCoR Implementation [DEFG02-07-ER46375]; Scientific User Facilities Division; Office of Basic Energy Sciences, U.S. DOE; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-ACO2-06CH11357]; NSF EPSCoR research infrastructure award [IIA-1355438] FX All experiments were performed as part of a U.S. Department of Energy EPSCoR Implementation award supported by grant no. DEFG02-07-ER46375. Neutron reflectometry measurements were carried out on the liquids reflectometer at the Spallation Neutron Source, which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. DOE (J.F.B.J.K.K.). The use of the Advanced Photon Source at Argonne National Laboratory for GISAXS measurements was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-ACO2-06CH11357. SEM characterization was performed at the Electron Microscopy Center, University of Kentucky. PL spectroscopy experiments were performed at Advanced Materials Characterization Service Center, University of Louisville. Final data analysis and refinement were completed as part of a NSF EPSCoR research infrastructure award (grant no. IIA-1355438). NR 71 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1387-1811 EI 1873-3093 J9 MICROPOR MESOPOR MAT JI Microporous Mesoporous Mat. PD MAR 1 PY 2017 VL 240 BP 65 EP 72 DI 10.1016/j.micromeso.2016.10.050 PG 8 WC Chemistry, Applied; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EM9BA UT WOS:000395604600008 ER PT J AU Tian, R Heiden, S Osman, WAM Ardley, JK James, EK Gollagher, MM Tiwari, R Seshadri, R Kyrpides, NC Reeve, WG AF Tian, Rui Heiden, Stephan Osman, Wan A. M. Ardley, Julie K. James, Euan K. Gollagher, Margaret M. Tiwari, Ravi Seshadri, Rekha Kyrpides, Nikos C. Reeve, Wayne G. TI Evolution of a multi-step phosphorelay signal transduction system in Ensifer: recruitment of the sigma factor RpoN and a novel enhancer-binding protein triggers acid-activated gene expression SO MOLECULAR MICROBIOLOGY LA English DT Article ID ROOT-NODULE-BACTERIA; RHIZOBIUM-TROPICI CIAT899; SINORHIZOBIUM-MELILOTI; INSERTIONAL MUTAGENESIS; PSEUDOMONAS-AERUGINOSA; STAPHYLOCOCCUS-AUREUS; STRAIN WSM419; LOW PH; TOLERANCE; MEDICAGO AB Most Ensifer strains are comparatively acid sensitive, compromising their persistence in low pH soils. In the acid-tolerant strain Ensifer medicae WSM419, the acid-activated expression of lpiA is essential for enhancing survival in lethal acidic conditions. Here we characterise a multi-step phosphorelay signal transduction pathway consisting of TcsA, TcrA, FsrR, RpoN and its cognate enhancer-binding protein EbpA, which is required for the induction of lpiA and the downstream acvB gene. The fsrR, tcrA, tcsA and rpoN genes were constitutively expressed, whereas lpiA and acvB were strongly acid-induced. RACE mapping revealed that lpiA/acvB were co-transcribed as an operon from an RpoN promoter. In most Ensifer species, lpiA/acvB is located on the chromosome and the sequence upstream of lpiA lacks an RpoN-binding site. Nearly all Ensifer meliloti strains completely lack ebpA, tcrA, tcsA and fsrR regulatory loci. In contrast, E. medicae strains have lpiA/acvB and ebpA/tcrA/tcsA/fsrR co-located on the pSymA megaplasmid, with lpiA/acvB expression coupled to an RpoN promoter. Here we provide a model for the expression of lpiA/acvB in E. medicae. This unique acid-activated regulatory system provides insights into an evolutionary process which may assist the adaptation of E. medicae to acidic environmental niches. (C) 2016 John Wiley & Sons Ltd. C1 [Tian, Rui; Heiden, Stephan; Osman, Wan A. M.; Ardley, Julie K.; Tiwari, Ravi; Reeve, Wayne G.] Murdoch Univ, Sch Vet & Life Sci, Murdoch, WA 6150, Australia. [James, Euan K.] James Hutton Inst, Dundee DD2 5DA, Scotland. [Gollagher, Margaret M.] Curtin Univ, Sustainabil Policy Inst, Bentley, WA, Australia. [Seshadri, Rekha; Kyrpides, Nikos C.] DOE Joint Genome Inst, Walnut Creek, CA USA. RP Reeve, WG (reprint author), Murdoch Univ, Sch Vet & Life Sci, Murdoch, WA 6150, Australia. EM W.Reeve@murdoch.edu.au RI James, Euan/K-1135-2012 OI James, Euan/0000-0001-7969-6570 FU Curtin University Sustainability Policy Institute; Murdoch University Small Research Grants Scheme FX We gratefully acknowledge the funding received from Curtin University Sustainability Policy Institute and from the Murdoch University Small Research Grants Scheme in 2016. NR 60 TC 0 Z9 0 U1 2 U2 2 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0950-382X EI 1365-2958 J9 MOL MICROBIOL JI Mol. Microbiol. PD MAR PY 2017 VL 103 IS 5 BP 829 EP 844 DI 10.1111/mmi.13592 PG 16 WC Biochemistry & Molecular Biology; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA EL6AX UT WOS:000394703900006 PM 27935141 ER PT J AU Peris, D Arias, A Orlic, S Belloch, C Perez-Traves, L Querol, A Barrio, E AF Peris, David Arias, Armando Orlic, Sandi Belloch, Carmela Perez-Traves, Laura Querol, Amparo Barrio, Eladio TI Mitochondrial introgression suggests extensive ancestral hybridization events among Saccharomyces species SO MOLECULAR PHYLOGENETICS AND EVOLUTION LA English DT Article DE Saccharomyces; Reticulate evolution; Mitochondrial introgression; Selfish elements; Recombination; Interspecies hybridization ID SENSU-STRICTO COMPLEX; MULTIPLE SEQUENCE ALIGNMENT; PHYLOGENETIC ANALYSIS; POPULATION-STRUCTURE; YEAST MITOCHONDRIA; DNA RECOMBINATION; INTERSPECIES HYBRIDIZATION; MOLECULAR CHARACTERIZATION; EVOLUTIONARY GENETICS; HORIZONTAL TRANSFER AB Horizontal gene transfer (HGT) in eukaryotic plastids and mitochondrial genomes is common, and plays an important role in organism evolution. In yeasts, recent mitochondrial HGT has been suggested between S. cerevisiae and S. paradoxus. However, few strains have been explored given the lack of accurate mitochondrial genome annotations. Mitochondrial genome sequences are important to understand how frequent these introgressions occur, and their role in cytonuclear incompatibilities and fitness. Indeed, most of the Bateson-Dobzhansky-Muller genetic incompatibilities described in yeasts are driven by cytonuclear incompatibilities. We herein explored the mitochondrial inheritance of several worldwide distributed wild Saccharomyces species and their hybrids isolated from different sources and geographic origins. We demonstrated the existence of several recombination points in mitochondrial region COX2-ORF1, likely mediated by either the activity of the protein encoded by the ORF1 (F-SceIII) gene, a freestanding homing endonuclease, or mostly facilitated by A+T tandem repeats and regions of integration of GC clusters. These introgressions were shown to occur among strains of the same species and among strains of different species, which suggests a complex model of Saccharomyces evolution that involves several ancestral hybridization events in wild environments. (C) 2017 Elsevier Inc. All rights reserved. C1 [Peris, David; Arias, Armando; Orlic, Sandi; Barrio, Eladio] Univ Valencia, Cavanilles Inst Biodivers & Evolut, Valencia, Spain. [Belloch, Carmela; Perez-Traves, Laura; Querol, Amparo; Barrio, Eladio] CSIC, Inst Agrochem & Food Technol IATA, Dept Food Biotechnol, Valencia, Spain. [Barrio, Eladio] Univ Valencia, Dept Genet, Valencia, Spain. [Arias, Armando] Univ Guadalajara, CUCBA, Biotechnol Lab, Dept Bot & Zool, Zapopan, Jalisco, Mexico. [Orlic, Sandi] Inst RuderBoskovic, Zagreb, Croatia. RP Peris, D (reprint author), Univ Wisconsin, JF Crow Inst Study Evolut, DOE Great Lakes Bioenergy Res Ctr, Lab Genet,Genome Ctr Wisconsin,Wisconsin Energy I, Madison, WI 53706 USA. EM david.perisnavarro@wisc.edu OI Peris, David/0000-0001-9912-8802 FU NRRL [Y-27342]; Spanish Government [AGL2009-12673-C02-02]; Generalitat Valenciana; Spanish Government FEDER [AGL2012-39937-C02-01]; Generalitat Valenciana [PROME-TEOII/2014/042]; Spanish Ministry of Science and Innovacion (MICINN) FPI fellowship; CSIC; Spanish Ministry of Education and Science (MEC); MEC FX We thank C.P. Kurtzman for providing us with S. mikatae NRRL Y-27342. We thank Chris Todd Hittinger and William G. Alexander for their critical comments about the manuscript. This work was supported by a Spanish Government Grant (AGL2009-12673-C02-02), by Generalitat Valenciana grants (PROMETEUS and ACOMP/2012) to EB, and from the Spanish Government FEDER (AGL2012-39937-C02-01) and the Generalitat Valenciana (PROME-TEOII/2014/042) to AQ. DP acknowledges the Spanish Ministry of Science and Innovacion (MICINN) FPI fellowship. AA received a PROMEP Fellowship from SEP, the Mexican government. LP acknowledges the CSIC and the Spanish Ministry of Education and Science (MEC) for an I3P fellowship. SO acknowledges the MEC for a postdoctoral research contract. NR 100 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 1055-7903 EI 1095-9513 J9 MOL PHYLOGENET EVOL JI Mol. Phylogenet. Evol. PD MAR PY 2017 VL 108 BP 49 EP 60 DI 10.1016/j.ympev.2017.02.008 PG 12 WC Biochemistry & Molecular Biology; Evolutionary Biology; Genetics & Heredity SC Biochemistry & Molecular Biology; Evolutionary Biology; Genetics & Heredity GA EM5NF UT WOS:000395357600004 PM 28189617 ER PT J AU Chatzidakis, S AF Chatzidakis, Stylianos TI Security commitments for the 21st century SO NUCLEAR ENGINEERING INTERNATIONAL LA English DT Editorial Material C1 [Chatzidakis, Stylianos] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. RP Chatzidakis, S (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU WILMINGTON PUBL PI SIDCUP PA WILMINGTON HOUSE, MAIDSTONE RD, FOOTS CRAY, SIDCUP DA14 SHZ, KENT, ENGLAND SN 0029-5507 J9 NUCL ENG INT JI Nucl. Eng. Int. PD MAR PY 2017 VL 62 IS 752 BP 32 EP 33 PG 2 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EN4HX UT WOS:000395969700009 ER PT J AU Tong, VT England, LJ Rockhill, KM D'Angelo, DV AF Tong, Van T. England, Lucinda J. Rockhill, Karilynn M. D'Angelo, Denise V. TI Risks of Preterm Delivery and Small for Gestational Age Infants: Effects of Nondaily and Low-Intensity Daily Smoking During Pregnancy SO PAEDIATRIC AND PERINATAL EPIDEMIOLOGY LA English DT Article DE Smoking; nondaily smoking; dose-response; pregnancy; infant outcomes; preterm delivery; small for gestational age ID ASSESSMENT MONITORING-SYSTEM; BIRTH-WEIGHT; CIGARETTE-SMOKING; UNITED-STATES; CESSATION; ASSOCIATION; REDUCTION AB Background: Few studies have examined the effects of nondaily smoking or low-intensity daily smoking and infant outcomes. We examined the associations between preterm delivery and small for gestational age (SGA) infants in relation to both nondaily and daily smoking. Methods: We used population-based data on women who delivered live singleton infants using the 2009-11 Pregnancy Risk Assessment Monitoring System. Women's smoking status in the last 3 months of pregnancy was categorised as nonsmokers, quitters, nondaily smokers (< 1 cigarette/day), and daily smokers. Controlling for maternal age, maternal race/ethnicity, education, marital status, prepregnancy body mass index (BMI), trimester of prenatal care entry, parity, and alcohol use, we estimated adjusted prevalence ratios (PR) for the outcomes of preterm delivery (< 37 weeks' gestation) and SGA. Results: Of the 88 933 women, 13.1%, 1.7%, and 9.6% of the sample were quitters, nondaily smokers, and daily smokers, respectively, in the last 3 months of pregnancy. While nondaily smoking was not associated with preterm delivery, daily smoking was. However, we found no dose-response relationship with the number of cigarettes smoked per day. Risk of delivering a SGA infant was increased for both nondaily and daily smokers (PR 1.4, 95% CI 1.1, 1.8 and PR 2.0, 95% CI 1.9, 2.2 respectively). Conclusions: Nondaily smoking in the last 3 months of pregnancy was associated with an increased risk of delivering a SGA infant. Pregnant women should be counselled that smoking, including nondaily and daily smoking, can adversely affect birth outcomes. C1 [Tong, Van T.; Rockhill, Karilynn M.; D'Angelo, Denise V.] Ctr Dis Control & Prevent, Div Reprod Hlth, Natl Ctr Chron Dis Prevent & Hlth Promot, Atlanta, GA USA. [England, Lucinda J.] Ctr Dis Control & Prevent, Off Smoking & Hlth, Natl Ctr Chron Dis Prevent & Hlth Promot, Atlanta, GA USA. [Rockhill, Karilynn M.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Tong, VT (reprint author), Ctr Dis Control & Prevent, Div Reprod Hlth, Atlanta, GA 30333 USA. EM vtong@cdc.gov NR 15 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0269-5022 EI 1365-3016 J9 PAEDIATR PERINAT EP JI Paediatr. Perinat. Epidemiol. PD MAR PY 2017 VL 31 IS 2 BP 144 EP 148 DI 10.1111/ppe.12343 PG 5 WC Public, Environmental & Occupational Health; Obstetrics & Gynecology; Pediatrics SC Public, Environmental & Occupational Health; Obstetrics & Gynecology; Pediatrics GA EM0KU UT WOS:000395008000007 PM 28181676 ER PT J AU Touw, K Ringus, DL Hubert, N Wang, Y Leone, VA Nadimpalli, A Theriault, BR Huang, YE Tune, JD Herring, PB Farrugia, G Kashyap, PC Antonopoulos, DA Chang, EB AF Touw, Ketrija Ringus, Daina L. Hubert, Nathaniel Wang, Yunwei Leone, Vanessa A. Nadimpalli, Anuradha Theriault, Betty R. Huang, Yong E. Tune, Johnathan D. Herring, Paul B. Farrugia, Gianrico Kashyap, Purna C. Antonopoulos, Dionysios A. Chang, Eugene B. TI Mutual reinforcement of pathophysiological host-microbe interactions in intestinal stasis models SO PHYSIOLOGICAL REPORTS LA English DT Article DE Gastrointestinal motility; gut microbiome; host-microbe interactions; irritable bowel syndrome ID IRRITABLE-BOWEL-SYNDROME; CHAIN FATTY-ACIDS; FECAL MICROBIOTA; GUT MICROBIOTA; CONSTIPATION; BUTYRATE; MOTILITY; BACTERIA; NEURONS; DISEASE AB Chronic diseases arise when there is mutual reinforcement of pathophysiological processes that cause an aberrant steady state. Such a sequence of events may underlie chronic constipation, which has been associated with dysbiosis of the gut. In this study we hypothesized that assemblage of microbial communities, directed by slow gastrointestinal transit, affects host function in a way that reinforces constipation and further maintains selection on microbial communities. In our study, we used two models - an opioid-induced constipation model in mice, and a humanized mouse model where germ-free mice were colonized with stool from a patient with constipation-predominant irritable bowel syndrome (IBS-C) in humans. We examined the impact of pharmacologically (loperamide)-induced constipation (PIC) and IBS-C on the structural and functional profile of the gut microbiota. Germ-free (GF) mice were colonized with microbiota from PIC donor mice and IBS-C patients to determine how the microbiota affects the host. PIC and IBS-C promoted changes in the gut microbiota, characterized by increased relative abundance of Bacteroides ovatus and Parabacteroides distasonis in both models. PIC mice exhibited decreased luminal concentrations of butyrate in the cecum and altered metabolic profiles of the gut microbiota. Colonization of GF mice with PIC-associated mice cecal or human IBS-C fecal microbiota significantly increased GI transit time when compared to control microbiota recipients. IBS-C-associated gut microbiota also impacted colonic contractile properties. Our findings support the concept that constipation is characterized by disease- associated steady states caused by reinforcement of pathophysiological factors in host-microbe interactions. C1 [Touw, Ketrija; Ringus, Daina L.; Hubert, Nathaniel; Wang, Yunwei; Leone, Vanessa A.; Nadimpalli, Anuradha; Huang, Yong E.; Chang, Eugene B.] Univ Chicago, Dept Med, 900 E 57th St,Room 9130, Chicago, IL 60637 USA. [Theriault, Betty R.] Univ Chicago, Dept Surg, 900 E 57th St,Room 9130, Chicago, IL 60637 USA. [Herring, Paul B.] Indiana Univ Sch Med, Dept Cellular & Integrat Physiol, Indianapolis, IN 46202 USA. [Tune, Johnathan D.; Farrugia, Gianrico; Kashyap, Purna C.] Mayo Clin Rochester, Enter NeuroSci Program, Div Gastroenterol & Hepatol, Rochester, MN USA. [Antonopoulos, Dionysios A.] Argonne Natl Lab, Inst Genom & Syst Biol, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Chang, EB (reprint author), Univ Chicago, Med, 900 E 57th St,Room 9130, Chicago, IL 60637 USA. EM echang@medicine.bsd.uchicago.edu FU National Institute of Diabetes and Digestive and Kidney Diseases [R01 DK097268, P30DK42086, T32 DK007074] FX This work was supported by National Institute of Diabetes and Digestive and Kidney Diseases: R01 DK097268, P30DK42086, and T32 DK007074. NR 26 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 2051-817X J9 PHYSIOL REP JI PHYSIOL. REP. PD MAR PY 2017 VL 5 IS 6 AR e13182 DI 10.14814/phy2.13182 PG 14 WC Physiology SC Physiology GA EP5RC UT WOS:000397435300022 ER PT J AU Smith, HM Fredrickson, ED AF Smith, H. M. Fredrickson, E. D. TI Compressional Alfven eigenmodes in rotating spherical tokamak plasmas SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE spherical tokamak; compressional Alfven eigenmode; rotation ID ION-CYCLOTRON EMISSION; INSTABILITY; SPECTRUM; JET AB Spherical tokamaks often have a considerable toroidal plasma rotation of several tens of kHz. Compressional Alfven eigenmodes in such devices therefore experience a frequency shift, which if the plasma were rotating as a rigid body, would be a simple Doppler shift. However, since the rotation frequency depends on minor radius, the eigenmodes are affected in a more complicated way. The eigenmode solver CAE3B. (Smith et al 2009 Plasma Phys. Control. Fusion 51 075001) has been extended to account for toroidal plasma rotation. The results show that the eigenfrequency shift due to rotation can be approximated by a rigid body rotation with a frequency computed from a spatial average of the real rotation profile weighted with the eigenmode amplitude. To investigate the effect of extending the computational domain to the vessel wall, a simplified eigenmode equation, yet retaining plasma rotation, is solved by a modified version of the CAE code used in Fredrickson et al (2013 Phys. Plasmas 20 042112). In summary, both solving the full eigenmode equation, as in the CAE3B code, and placing the boundary at the vessel wall, as in the CAE code, significantly influences the calculated eigenfrequencies. C1 [Smith, H. M.] Max Planck Inst Plasma Phys, Max Planck Princeton Ctr Plasma Phys, D-17491 Greifswald, Germany. [Fredrickson, E. D.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Smith, HM (reprint author), Max Planck Inst Plasma Phys, Max Planck Princeton Ctr Plasma Phys, D-17491 Greifswald, Germany. EM hakan.smith@ipp.mpg.de NR 20 TC 0 Z9 0 U1 2 U2 2 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 035007 DI 10.1088/1361-6587/aa58fd PG 10 WC Physics, Fluids & Plasmas SC Physics GA EN1CW UT WOS:000395749100001 ER PT J AU Lal, J Maccarini, M Fouquet, P Ho, NT Ho, C Makowski, L AF Lal, Jyotsana Maccarini, Marco Fouquet, Peter Ho, Nancy T. Ho, Chien Makowski, Lee TI Modulation of hemoglobin dynamics by an allosteric effector SO PROTEIN SCIENCE LA English DT Article DE hemoglobin; protein dynamics; neutron spin echo; X-ray solution scattering ID NEUTRON SPIN-ECHO; PROTEIN DOMAIN MOTION; INOSITOL HEXAPHOSPHATE; HUMAN DEOXYHEMOGLOBIN; QUATERNARY STRUCTURE; LIGANDED HEMOGLOBIN; HEME REACTIVITY; BINDING; SPECTROSCOPY; DIFFRACTION AB Hemoglobin (Hb) is an extensively studied paradigm of proteins that alter their function in response to allosteric effectors. Models of its action have been used as prototypes for structure-function relationships in many proteins, and models for the molecular basis of its function have been deeply studied and extensively argued. Recent reports suggest that dynamics may play an important role in its function. Relatively little is known about the slow, correlated motions of hemoglobin subunits in various structural states because experimental and computational strategies for their characterization are challenging. Allosteric effectors such as inositol hexaphosphate (IHP) bind to both deoxy-Hb and HbCO, albeit at different sites, leading to a lowered oxygen affinity. The manner in which these effectors impact oxygen binding is unclear and may involve changes in structure, dynamics or both. Here we use neutron spin echo measurements accompanied by wide-angle X-ray scattering to show that binding of IHP to HbCO results in an increase in the rate of coordinated motions of Hb subunits relative to one another with little if any change in large scale structure. This increase of large-scale dynamics seems to be coupled with a decrease in the average magnitude of higher frequency modes of individual residues. These observations indicate that enhanced dynamic motions contribute to the functional changes induced by IHP and suggest that they may be responsible for the lowered oxygen affinity triggered by these effectors. C1 [Lal, Jyotsana; Makowski, Lee] Argonne Natl Lab, Biosci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Maccarini, Marco; Fouquet, Peter] Inst Laue Langevin, CS 20156, F-38042 Grenoble 9, France. [Ho, Nancy T.; Ho, Chien] Carnegie Mellon Univ, Dept Biol Sci, 4400 5th Ave, Pittsburgh, PA 15213 USA. [Makowski, Lee] Northeastern Univ, Dept Bioengn, Boston, MA 02115 USA. [Lal, Jyotsana] Boston Univ, Dept Phys, 590 Commonwealth Ave, Boston, MA 02215 USA. [Maccarini, Marco] Univ Grenoble Alpes, Lab TIMC IMAG, Grenoble, France. RP Lal, J (reprint author), Argonne Natl Lab, Biosci Div, 9700 S Cass Ave, Argonne, IL 60439 USA.; Lal, J (reprint author), Boston Univ, Dept Phys, 590 Commonwealth Ave, Boston, MA 02215 USA. EM jlal@anl.gov FU National Institutes of Health [RR08630, R01GM084614]; U.S. DOE [DE AC0206CH11357] FX Grant sponsor: WAXS data was taken at BioCAT which is a National Institutes of Health-Supported Research Center; Grant number: RR08630; Grant sponsor: Use of 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; Grant number: No. DE AC0206CH11357; Grant sponsor: C. Ho thanks National Institutes of Health for Support of Work on Hemoglobin; Grant number: R01GM084614. NR 47 TC 0 Z9 0 U1 0 U2 0 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0961-8368 EI 1469-896X J9 PROTEIN SCI JI Protein Sci. PD MAR PY 2017 VL 26 IS 3 BP 505 EP 514 DI 10.1002/pro.3099 PG 10 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EM0EX UT WOS:000394992700011 PM 27977887 ER PT J AU Johnson, BM Klein, RI AF Johnson, B. M. Klein, R. I. TI Three-temperature plasma shock solutions with gray radiation diffusion SO SHOCK WAVES LA English DT Article DE Plasma shocks; Radiative shocks; Code verification ID WAVE AB The effects of radiation on the structure of shocks in a fully ionized plasma are investigated by solving the steady-state fluid equations for ions, electrons, and radiation. The electrons and ions are assumed to have the same bulk velocity but separate temperatures, and the radiation is modeled with the gray diffusion approximation. Both electron and ion conduction are included, as well as ion viscosity. When the material is optically thin, three-temperature behavior occurs. When the diffusive flux of radiation is important but radiation pressure is not, two-temperature behavior occurs, with the electrons strongly coupled to the radiation. Since the radiation heats the electrons on length scales that are much longer than the electron-ion Coulomb coupling length scale, these solutions resemble radiative shock solutions rather than plasma shock solutions that neglect radiation. When radiation pressure is important, all three components are strongly coupled. Results with constant values for the transport and coupling coefficients are compared to a full numerical simulation with a good match between the two, demonstrating that steady shock solutions constitute a straightforward and comprehensive verification test methodology for multi-physics numerical algorithms. C1 [Johnson, B. M.; Klein, R. I.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Klein, R. I.] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. RP Johnson, BM (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM johnson359@llnl.gov FU Lawrence Livermore National Security, LLC, (LLNS) [DE-AC52-07NA27344] FX We thank Jim Ferguson, Miguel Holgado, Rob Lowrie, George Zimmerman, and the referees for helpful discussions and comments. This work was performed under the auspices of Lawrence Livermore National Security, LLC, (LLNS) under Contract No. DE-AC52-07NA27344. NR 16 TC 1 Z9 1 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0938-1287 EI 1432-2153 J9 SHOCK WAVES JI Shock Waves PD MAR PY 2017 VL 27 IS 2 BP 281 EP 289 DI 10.1007/s00193-016-0649-9 PG 9 WC Mechanics SC Mechanics GA EM0EP UT WOS:000394991900014 ER PT J AU Ludwig, J Haering, D Doeff, MM Nilges, T AF Ludwig, Jennifer Haering, Dominik Doeff, Marca M. Nilges, Tom TI Particle size-controllable microwave-assisted solvothermal synthesis of the high-voltage cathode material LiCoPO4 using water/ethylene glycol solvent blends SO SOLID STATE SCIENCES LA English DT Article DE Lithium cobalt phosphate; Solvothermal synthesis; Microwave synthesis; Particle size control; High-voltage cathode; Lithium-ion batteries ID LITHIUM-ION BATTERIES; HIGH-PERFORMANCE LICOPO4; HYDROTHERMAL SYNTHESIS; ETHYLENE-GLYCOL; ELECTROCHEMICAL PROPERTIES; LIMPO4 M=MN; CARBON; CO; CONDUCTIVITY; CAPACITY AB Particle size-tuned platelets of the high-voltage cathode material LiCoPO4 for Li-ion batteries have been synthesized by a simple one-step microwave-assisted solvothermal process using an array of water/ethylene glycol (EG) solvent mixtures. Particle size control was achieved by altering the concentration of the EG co-solvent in the mixture between 0 and 100 vol%, with amounts of 0-80 vol% EG producing single phase, olivine-type LiCoPO4. The particle sizes of the olivine materials were significantly reduced from about 1.2 mu m x 1.2 mu m x 500 nm (0 vol% EG) to 200 nm x 100 nm x 50 nm (80 vol% EG) with increasing EG content, while specific surface areas increased from 2 to 13 m(2) g(-1). The particle size reduction could mainly be attributed to the modified viscosities of the solvent blends. Owing to the soft template effect of EG, the crystals exhibited the smallest dimensions along the [010] direction of the Li diffusion pathways in the olivine crystal structure, resulting in enhanced lithium diffusion properties. The relationship between the synthesis, crystal properties and electrochemical performance was further elucidated, indicating that the electrochemical performances of the as-prepared materials mainly depend on the solvent composition and the respective particle size range. LiCoPO4 products obtained from reaction media with low and high EG contents exhibited good electrochemical performances (initial discharge capacities of 87-124 mAh g(-1) at 0.1 C), whereas materials made from medium EG concentrations (40-60 vol% EG) showed the highest capacities and gravimetric energy densities (up to 137 mAh g(-1) and 658 Wh kg(-1) at 0.1 C), excellent rate capabilities, and cycle life. (C) 2017 Elsevier Masson SAS. All rights reserved. C1 [Ludwig, Jennifer; Nilges, Tom] Tech Univ Munich, Dept Chem Synth & Characterizat Innovat Mat, Lichtenbergstr 4, D-85747 Garching, Germany. [Haering, Dominik] Tech Univ Munich, Dept Chem Tech Elect, Lichtenbergstr 4, D-85747 Garching, Germany. [Doeff, Marca M.] Lawrence Berkeley Natl Lab, Environm Energy Technol Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Nilges, T (reprint author), Tech Univ Munich, Dept Chem Synth & Characterizat Innovat Mat, Lichtenbergstr 4, D-85747 Garching, Germany. EM tom.nilges@lrz.tum.de OI Nilges, Tom/0000-0003-1415-4265 FU BMW AG; Fonds der Chemischen Industrie; TUM Graduate School FX This work was supported by BMW AG, the Fonds der Chemischen Industrie as well as the TUM Graduate School. NR 57 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1293-2558 EI 1873-3085 J9 SOLID STATE SCI JI Solid State Sci. PD MAR PY 2017 VL 65 BP 100 EP 109 DI 10.1016/j.solidstatesciences.2017.01.009 PG 10 WC Chemistry, Inorganic & Nuclear; Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA EM9FA UT WOS:000395615700014 ER EF