FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Matanovic, I Artyushkova, K Strand, MB Dzara, MJ Pylypenko, S Atanassov, P AF Matanovic, Ivana Artyushkova, Kateryna Strand, Matthew B. Dzara, Michael J. Pylypenko, Svitlana Atanassov, Plamen TI Core Level Shifts of Hydrogenated Pyridinic and Pyrrolic Nitrogen in the Nitrogen-Containing Graphene-Based Electrocatalysts: In-Plane vs Edge Defects SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID OXYGEN REDUCTION REACTION; DENSITY-FUNCTIONAL THEORY; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; NON-PGM ELECTROCATALYSTS; AUGMENTED-WAVE METHOD; DOPED GRAPHENE; REACTION CATALYSTS; CATHODE CATALYSTS; ACTIVE-SITES AB A combination of N 1s X-ray photoelectron spectroscopy (XPS) and first principles calculations of nitrogen-containing model electrocatalysts was used to elucidate the nature of the nitrogen defects that contribute to the binding energy (BE) range of the N 1s XPS spectra of these materials above similar to 400 eV. Experimental core level shifts were obtained for a set of model materials, namely N-doped carbon nanospheres, Fe-N-carbon nanospheres, polypyrrole, polypyridine, and pyridinium chloride, and were compared to the shifts calculated using density functional theory. The results confirm that the broad peak positioned at similar to 400.7 eV in the N is XPS spectra of N-containing catalysts, which is typically assigned to pyrrolic nitrogen, contains contributions from other hydrogenated nitrogen species such as hydrogenated pyridinic functionalities. Namely, N 1s BEs of hydrogenated pyridinic-N and pyrrolic-N were calculated as 400.6 and 400.7 eV, respectively, using the Perdew-Burke-Ernzerhof exchange-correlation functional. A special emphasis was placed on the study of the differences in the XPS imprint of N-containing defects that are situated in the plane and on the edges of the graphene sheet. Density functional theory calculations for BEs of the N 1s of in-plane and edge defects show that hydrogenated N defects are more sensitive to the change in the chemical environment in the carbon matrix than the non-hydrogenated N defects. Calculations also show that edge-hydrogenated pyridinic-N and pyrrolic-N defects only contribute to the N 1s XPS peak located at similar to 400.7 eV if the graphene edges are oxygenated or terminated with bare carbon atoms. C1 [Matanovic, Ivana; Artyushkova, Kateryna; Atanassov, Plamen] Univ New Mexico, CMEM, Dept Chem & Biol Engn, Albuquerque, NM 87131 USA. [Matanovic, Ivana] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Strand, Matthew B.; Dzara, Michael J.; Pylypenko, Svitlana] Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA. RP Atanassov, P (reprint author), Univ New Mexico, CMEM, Dept Chem & Biol Engn, Albuquerque, NM 87131 USA. EM plamen@unm.edu OI Atanassov, Plamen/0000-0003-2996-472X; Strand, Matthew/0000-0001-8810-1743 FU Center for Microengineered Materials; Colorado School of Mines; Office of Science of the U.S. Department of Energy [DE-AC52-06NA25396]; Department of Energy's Office of Biological and Environmental Research FX This work was supported by Center for Microengineered Materials and start-up funds from Colorado School of Mines. VASP license was provided by Theoretical Division, LANL, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC52-06NA25396. Computational work was performed using the computational resources of 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. This paper has been designated LA-UR-16-27267. NR 54 TC 1 Z9 1 U1 20 U2 20 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 DEC 29 PY 2016 VL 120 IS 51 BP 29225 EP 29232 DI 10.1021/acs.jpcc.6b09778 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400036 ER PT J AU Licht, RB Getsoian, A Bell, AT AF Licht, Rachel B. Getsoian, Andrew Bean Bell, Alexis T. TI Identifying the Unique Properties of alpha-Bi2Mo3O12 for the Activation of Propene SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID BISMUTH MOLYBDATE CATALYSTS; DENSITY-FUNCTIONAL THEORY; METAL OXIDE CATALYSTS; SELECTIVE OXIDATION; AMMOXIDATION CATALYSIS; CRYSTAL-STRUCTURE; MOLYBDENUM OXIDE; SCHEELITE STRUCTURE; VANADATE CATALYSTS; SURFACE-STRUCTURE AB In order to understand the remarkable activity of alpha-Bi2Mo3O12 for selective oxidation and ammoxidation of propene, the propene activation ability of four molybdenum-based mixed metal oxides-Bi2Mo3O12, PbMoO4, Bi2Pb5Mo8O32, and MoO3-was investigated using density functional theory. Propene activation is considered to occur via abstraction of a hydrogen atom from the methyl group of physisorbed propene by lattice oxygen. For each material, the activation energy was estimated by summing the heat of adsorption of propene, the C-H bond dissociation energy, and the hydrogen attachment energy (HAE) for hydrogen addition to lattice oxygen; this sum provides a lower bound for the apparent activation energy. It was found that two structural features of oxide surfaces are essential to achieve low activation barriers: under-coordinated surface cation sites enable strong propene adsorption, and Suitable 5- or 6-coordinate geometries at molybdenum result in favorable HAEs. The impact of molybdenum coordination on HAE was elucidated by carrying out a molecular orbital analysis using a cluster model of the molybdate unit. This effort revealed that, in 5- and 6-coordinate molybdates, oxygen donor atoms trans to molybdenyl oxo atoms destabilize the molybdate prior to H addition but stabilize the molybdate after H addition, thereby providing an HAE similar to 15 kcal/mol more favorable than that on 4-coordinate molybdate oxo atoms. Bi3+ cations in Bi2Mo3O12 thus promote catalytic activity by providing both strong adsorption for propene and forcing molybdate into 5-coordinate geometries that lead to particularly favorable values of the HAE. C1 [Bell, Alexis T.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Bell, AT (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. FU Office of Basic Science of the U.S. Department of Energy [DE-AC02-05CH11231]; NSF Grant [CHE-0840505]; Office of Science, Office of Basic Energy Sciences; Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX Calculations presented in this work were conducted at the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Basic Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Additional calculations were performed at the University of California, Berkeley Molecular Graphics and Computation Facility, which is supported by NSF Grant CHE-0840505. Funding for this work was provided by the Director, Office of Science, Office of Basic Energy Sciences, and by the Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at Lawrence Berkeley National Laboratory under Contract No. DE-AC02-05CH11231. NR 59 TC 0 Z9 0 U1 12 U2 12 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 DEC 29 PY 2016 VL 120 IS 51 BP 29233 EP 29247 DI 10.1021/acs.jpcc.6b09949 PG 15 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400037 ER PT J AU Butorin, SM Modin, A Vegelius, JR Kvashnina, KO Shuh, DK AF Butorin, Sergei M. Modin, Anders Vegelius, Johan R. Kvashnina, Kristina O. Shuh, David K. TI Probing Chemical Bonding in Uranium Dioxide by Means of High- Resolution X-ray Absorption Spectroscopy SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID CORE-LEVEL SPECTROSCOPY; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; CRYSTAL-FIELD; 5F STATES; SCATTERING; EXCITATIONS; SYSTEMS; METALS; OXIDES AB A systematic X-ray absorption study at the U 3d, 4d, and 4f edges of UO2 was performed, and the data were analyzed within framework of the Anderson impurity model. By applying the high-energy-resolution fluorescence-detection (HERFD) mode of X-ray absorption spectroscopy (XAS) at the U 3d(3/2) edge and conducting the XAS measurements at the shallower U 4f levels, fine details of the XAS spectra were resolved resulting from reduced core-hole lifetime broadening. This multiedge study enabled a far more effective analysis of the electronic structure at the U sites and characterization of the chemical bonding and degree of the 5f localization in UO2. The results support the covalent character of UO2 and do not agree with the suggestions of rather ionic bonding in this compound as expressed in some publications. C1 [Butorin, Sergei M.; Modin, Anders; Vegelius, Johan R.] Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden. [Kvashnina, Kristina O.] European Synchrotron, CS40220, F-38043 Grenoble 9, France. [Shuh, David K.] Lawrence Berkeley Natl Lab, Div Chem Sci, MS 70A1150,One Cyclotron Rd, Berkeley, CA 94720 USA. [Kvashnina, Kristina O.] HZDR, Inst Resource Ecol, POB 510119, D-01314 Dresden, Germany. RP Butorin, SM (reprint author), Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden. EM sergei.butorin@physics.uu.se FU Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences Heavy Element Chemistry program of the U.S. Department of Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; Office of Science, Basic Energy Sciences of the U.S. Department of Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX This research was supported by the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences Heavy Element Chemistry program (D.K.S), and the Advanced Light Source is supported by the Director, Office of Science, Basic Energy Sciences; both of the U.S. Department of Energy at Lawrence Berkeley National Laboratory under Contract DE-AC02-05CH11231. NR 43 TC 0 Z9 0 U1 5 U2 5 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 DEC 29 PY 2016 VL 120 IS 51 BP 29397 EP 29404 DI 10.1021/acs.jpcc.6b09335 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400052 ER PT J AU Cole, JM Lin, TC Ashcroft, CM Perez-Moreno, J Tan, YZ Venkatesan, P Higginbotham, AP Pattison, P Edwards, AJ Piltz, RO Clays, K Ilangovan, A AF Cole, Jacqueline M. Lin, Tze-Chia Ashcroft, Christopher M. Perez-Moreno, Javier Tan, Yizhou Venkatesan, Perumal Higginbotham, Andrew P. Pattison, Philip Edwards, Alison J. Piltz, Ross O. Clays, Koen Ilangovan, Andivelu TI Relating the Structure of Geminal Amido Esters to their Molecular Hyperpolarizability SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID NONLINEAR-OPTICAL PROPERTIES; 2ND-HARMONIC GENERATION; NEUTRON-DIFFRACTION; CHROMOPHORES; AGGREGATION; PERFORMANCE; DERIVATIVES; DENSITY AB Advanced organic nonlinear optical (NLO) materials have attracted increasing attention due to their multitude of applications in modern telecommunication devices. Arguably the most important advantage of organic NLO materials, relative to traditionally used inorganic NLO materials, is their short optical response time. Geminal amido esters with their donor-pi-acceptor (D-pi-A) architecture exhibit high levels of electron delocalization and substantial intramolecular charge transfer, which should endow these materials with short optical response times and large molecular (hyper)polarizabilities. In order to test this hypothesis, the linear and second-order nonlinear optical properties of five geminal amido esters, (E)-ethyl 3-(X-phenylamino)-2-(Y-phenylcarbamoyl)acrylate (1, X = 4-H, Y = 4-H; 2, X = 4-CH3, Y = 4-CH3; 3, X = 4-NO2, Y = 2,5OCH(3); 4, X = 2-Cl, Y = 2-Cl; 5, X = 4-Cl, Y = 4-Cl) were synthesized and characterized, whereby NLO structurefunction relationships were established including intramolecular charge transfer characteristics, crystal field effects, and molecular first hyperpolarizabilities (beta). Given the typically large errors (1030%) associated with the determination of beta coefficients, three independent methods were used: (i) density functional theory, (ii) hyper-Rayleigh scattering, and (iii) high-resolution X-ray diffraction data analysis based on multipolar modeling of electron densities at each atom. These three methods delivered consistent values of beta, and based on these results, 3 should hold the most promise for NLO applications. The correlation between the molecular structure of these geminal amido esters and their linear and nonlinear optical properties thus provide molecular design guidelines for organic NLO materials; this leads to the ultimate goal of generating bespoke organic molecules to suit a given NLO device application. C1 [Cole, Jacqueline M.; Lin, Tze-Chia; Ashcroft, Christopher M.; Tan, Yizhou; Higginbotham, Andrew P.] Univ Cambridge, Dept Phys, Cavendish Lab, JJ Thomson Ave, Cambridge CB3 0HE, England. [Cole, Jacqueline M.] Rutherford Appleton Lab, ISIS Neutron & Muon Source, Harwell Sci & Innovat Campus, Didcot OX11 0QX, Oxon, England. [Cole, Jacqueline M.] Univ Cambridge, Dept Chem Engn & Biotechnol, West Cambridge Site,Philippa Fawcett Dr, Cambridge CB3 0AS, England. [Cole, Jacqueline M.] Argonne Natl Lab, 9700 South Cass Ave, Argonne, IL 60439 USA. [Perez-Moreno, Javier; Clays, Koen] Univ Leuven, Dept Chem, Celestijnenlaan 200D, B-3001 Leuven, Belgium. [Perez-Moreno, Javier] Skidmore Coll, Dept Phys, 815 North Broadway, Saratoga Springs, NY 12866 USA. [Venkatesan, Perumal; Ilangovan, Andivelu] Bharathidasan Univ, Sch Chem, Tiruchchirappalli 620024, Tamil Nadu, India. [Pattison, Philip] Swiss Norwegian Beamlines, European Synchrotron Radiat Facil, F-38000 Grenoble, France. [Edwards, Alison J.; Piltz, Ross O.] Australian Ctr Neutron Scattering, Australian Nucl Sci & Technol Org, New Illawarra Rd, Lucas Heights, NSW 2234, Australia. RP Cole, JM (reprint author), Univ Cambridge, Dept Phys, Cavendish Lab, JJ Thomson Ave, Cambridge CB3 0HE, England.; Cole, JM (reprint author), Rutherford Appleton Lab, ISIS Neutron & Muon Source, Harwell Sci & Innovat Campus, Didcot OX11 0QX, Oxon, England.; Cole, JM (reprint author), Univ Cambridge, Dept Chem Engn & Biotechnol, West Cambridge Site,Philippa Fawcett Dr, Cambridge CB3 0AS, England.; Cole, JM (reprint author), Argonne Natl Lab, 9700 South Cass Ave, Argonne, IL 60439 USA. EM jmc61@cam.ac.uk RI Cole, Jacqueline/C-5991-2008; Venkatesan, Perumal/F-7996-2012 OI Venkatesan, Perumal/0000-0001-9197-1248 FU DOE Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Taiwanese Government; EPSRC UK [EP/J500380/1, EP/L504920/1]; Cavendish-NUDT Scholarship; OPAL reactor, ANSTO, Australia [1236]; Skidmore College FX J.M.C. thanks the 1851 Royal Commission of the Great Exhibition for a Design Fellowship, hosted by Argonne National Laboratory where work done was supported by the DOE Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. T.-C.L acknowledges the Taiwanese Government for a Studying Abroad Scholarship. C.M.A is indebted to the EPSRC UK for a DTA Ph.D. studentship (Grants EP/J500380/1 and EP/L504920/1). Y.T. is grateful for a Cavendish-NUDT Scholarship. The Swiss Norwegian Collaborative Research Group at the ESRF, Grenoble, France, is thanked for access to synchrotron facilities. The OPAL reactor, ANSTO, Australia, is acknowledged for access to neutron scattering facilities via a program proposal, ID 1236. J.P-M. is grateful to Skidmore College for supporting this work via a full-year sabbatical with enhancement. All authors thank the EPSRC UK National Service for Computational Chemistry Software (NSCCS) and acknowledge contributions from its staff in supporting this work. NR 43 TC 0 Z9 0 U1 8 U2 8 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 DEC 29 PY 2016 VL 120 IS 51 BP 29439 EP 29448 DI 10.1021/acs.jpcc.6b10724 PG 10 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400057 ER PT J AU Gruenke, NL McAnally, MO Schatz, GC Van Duyne, RP AF Gruenke, Natalie L. McAnally, Michael O. Schatz, George C. Van Duyne, Richard P. TI Balancing the Effects of Extinction and Enhancement for Optimal Signal in Surface-Enhanced Femtosecond Stimulated Raman Spectroscopy SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID NANOSTRUCTURES; NANOPARTICLES; LIGHT AB The field of ultrafast surface-enhanced Raman spectroscopy (SERS) is rapidly expanding; however, few applications for these new techniques have been demonstrated. One obstacle for the widespread application of ultrafast SERS is the addition of highly enhancing and scattering plasmonic substrates to already complex nonlinear spectroscopies. The competition between extinction and enhancement in ultrafast SERS techniques complicates the optimization of a number of experimental parameters. Here we study the concentration and path length dependences of signal quality in surface-enhanced femtosecond stimulated Raman spectroscopy (SE-FSRS). We find that in contrast to previous studies of spontaneous SERS which use signal magnitudes to define optimal experimental parameters, signal-to-noise ratios (SNRs) are the best measure of ideal experimental parameters in SE-FSRS. We report ideal concentrations and path lengths to use in transmissive geometry SE-FSRS experiments with colloidal nanoparticle substrates. Our results indicate that despite competing effects from SERS and FSRS mechanisms, similarly performed SE-FSRS and SERS experiments yield maximum SNRs using the same concentration and path length due to the overwhelming effects of extinction. By understanding how to optimize SE-FSRS experimental parameters, ultrafast SERS, and SE-FSRS in particular, can be more readily applied to future plasmonically enhanced spectroscopic studies. C1 [Gruenke, Natalie L.; McAnally, Michael O.; Schatz, George C.; Van Duyne, Richard P.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Gruenke, Natalie L.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Gruenke, Natalie L.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Biol Div, Berkeley, CA 94720 USA. RP Van Duyne, RP (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM vanduyne@northwestern.edu OI McAnally, Michael/0000-0002-8681-2952; Schatz, George/0000-0001-5837-4740 FU NSF Center for Chemistry at the Space-Time Limit (CaSTL) [CHE-1414466]; National Science Foundation Graduate Fellowship Research Program [DGE-0824162]; NSF [CHE-1506683] FX This research was made possible through the NSF Center for Chemistry at the Space-Time Limit (CaSTL), through Grant CHE-1414466. N.L.G. and M.O.M. acknowledge support from the National Science Foundation Graduate Fellowship Research Program under Grant DGE-0824162, while N.L.G., M.O.M., and R.P.V.D. acknowledge funding from NSF CHE-1506683. NR 23 TC 0 Z9 0 U1 8 U2 8 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 DEC 29 PY 2016 VL 120 IS 51 BP 29449 EP 29454 DI 10.1021/acs.jpcc.6b10727 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400058 ER PT J AU Bae, YJ Gibson, NA Ding, TNX Alivisatos, AP Leone, SR AF Bae, Youn Jue Gibson, Natalie A. Ding, Tina X. Alivisatos, A. Paul Leone, Stephen R. TI Understanding the Bias Introduced in Quantum Dot Blinking Using Change Point Analysis SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID CORE-SHELL NANOCRYSTALS; SEMICONDUCTOR NANOCRYSTALS; FLUORESCENCE BLINKING; EMISSION; TRANSITIONS; BEHAVIOR AB The fluorescence intermittency of single CdSe/CdS quantum dots (QDs) with different shell sizes is studied using the conventional bin and threshold method and the statistically more rigorous method, change point analysis (CPA). The on-state truncation time (tau(c)) is a critical value used to interpret the dynamics of charge trapping in single QDs; however, changing the bin size and threshold in blink traces significantly modifies tau(c). Herein, we use the CPA method to minimize the bias that binning and thresholding introduces and find that a widely used assumption that there is only one on and one off state is questionable. We observe that 12 out of 17 QDs exhibit more than two intensity levels and find that the 2, values of individual levels differ from the values obtained when the levels are combined, i.e., when one assumes there is only one on and one off state as in the conventional bin and threshold method. For instance, one QD has tau(c) values of 0.5 (0.1) and 2.0 (0.2) s from two different intensity levels, whereas when the levels are combined into only one on state, tau(c) is found to be 7 (1) s. The CPA method is found to be more suitable for studying multilevel emission in QDs than the conventional bin and threshold method. C1 [Bae, Youn Jue; Gibson, Natalie A.; Ding, Tina X.; Alivisatos, A. Paul; Leone, Stephen R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Leone, Stephen R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Ding, Tina X.; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Gibson, Natalie A.; Leone, Stephen R.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Ding, Tina X.; Alivisatos, A. Paul] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Bae, Youn Jue] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. RP Leone, SR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Leone, SR (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Leone, SR (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM srl@berkeley.edu RI Alivisatos , Paul /N-8863-2015 OI Alivisatos , Paul /0000-0001-6895-9048 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division within the PChem program [DE-AC02-05CH11231, KC3103]; National Science Foundation [NSF-CHE-1361226]; Air Force Office of Scientific Research [AFOSR-FA9550-14-1-0154]; ARO-MURI [1-W911NF-14-1-0383]; National Science Foundation Graduate Research Fellowship [DGE 1106400] FX This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Award # DE-AC02-05CH11231 within the PChem program (KC3103). Y.B. acknowledges support provided by the National Science Foundation under Grant NSF-CHE-1361226, the Air Force Office of Scientific Research (AFOSR-FA9550-14-1-0154), and ARO-MURI#1-W911NF-14-1-0383. T.X.D. acknowledges the National Science Foundation Graduate Research Fellowship under Grant DGE 1106400. 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 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD DEC 29 PY 2016 VL 120 IS 51 BP 29484 EP 29490 DI 10.1021/acs.jpcc.6b09780 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400062 ER PT J AU Zhang, Y Nelson, R Siddiqui, E Tam, KM Yu, U Berlijn, T Ku, W Vidhyadhiraja, NS Moreno, J Jarrell, M AF Zhang, Yi Nelson, R. Siddiqui, Elisha Tam, K. -M. Yu, U. Berlijn, T. Ku, W. Vidhyadhiraja, N. S. Moreno, J. Jarrell, M. TI Generalized multiband typical medium dynamical cluster approximation: Application to (Ga, Mn)N SO PHYSICAL REVIEW B LA English DT Article ID DILUTE MAGNETIC SEMICONDUCTORS; MOLECULAR-BEAM-EPITAXY; PHASE-CHANGE MATERIALS; CURIE-TEMPERATURE; BINARY-ALLOYS; FERROMAGNETISM; GAN; LOCALIZATION; COHERENT; GAMNN AB We generalize the multiband typical medium dynamical cluster approximation and the formalism introduced by Blackman, Esterling, and Berk so that it can deal with localization in multiband disordered systems with both diagonal and off-diagonal disorder with complicated potentials. We also introduce an ansatz for the momentum-resolved typical density of states that greatly improves the numerical stability of the method while preserving the independence of scattering events at different frequencies. Starting from the first-principles effective Hamiltonian, we apply this method to the diluted magnetic semiconductor Ga1-x MnxN, and find the impurity band is completely localized for Mn concentrations x < 0.03, while for 0.03 < x < 0.10 the impurity band has delocalized states but the chemical potential resides at or above the mobility edge. So, the system is always insulating within the experimental compositional limit ( x approximate to 0.10) due to Anderson localization. However, for 0.03 < x < 0.10 hole doping could make the system metallic, allowing double-exchange mediated, or enhanced, ferromagnetism. The developed method is expected to have a large impact on first-principles studies of Anderson localization. C1 [Zhang, Yi; Siddiqui, Elisha; Tam, K. -M.; Moreno, J.; Jarrell, M.] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA. [Zhang, Yi; Tam, K. -M.; Moreno, J.; Jarrell, M.] Louisiana State Univ, Ctr Computat & Technol, Baton Rouge, LA 70803 USA. [Nelson, R.] Rhein Westfal TH Aachen, Inst Inorgan Chem, Landoltweg 1, D-52056 Aachen, Germany. [Yu, U.] GIST, Dept Phys & Photon Sci, Gwangju 61005, South Korea. [Berlijn, T.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Berlijn, T.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Ku, W.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Vidhyadhiraja, N. S.] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India. RP Zhang, Y (reprint author), Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA.; Zhang, Y (reprint author), Louisiana State Univ, Ctr Computat & Technol, Baton Rouge, LA 70803 USA. EM zhangyiphys@gmail.com FU National Science Foundation [EPS-1003897]; Louisiana Board of Regents; U.S. Department of Energy [DE-AC05-00OR22725]; DOE [DEAC02-98CH10886] FX We thank D. Young for useful discussion on the results. This material is based upon work supported by the National Science Foundation under the Cooperative Agreement No. EPS-1003897 with additional support from the Louisiana Board of Regents. Work by T.B. was performed at the Center for Nanophase Materials Sciences, a DOE Office of Science user facility. This paper has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. W.K. was supported by DOE Contract No. DEAC02-98CH10886. This work used the high-performance computational resources provided by the Louisiana Optical Network Initiative (http://www.loni.org), and HPC@LSU computing. NR 51 TC 1 Z9 1 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 29 PY 2016 VL 94 IS 22 AR 224208 DI 10.1103/PhysRevB.94.224208 PG 9 WC Physics, Condensed Matter SC Physics GA EG4JG UT WOS:000391009300001 ER PT J AU Lunderberg, E Gade, A Bader, V Baugher, T Bazin, D Berryman, JS Brown, BA Hartley, DJ Recchia, F Stroberg, SR Weisshaar, D Wimmer, K AF Lunderberg, E. Gade, A. Bader, V. Baugher, T. Bazin, D. Berryman, J. S. Brown, B. A. Hartley, D. J. Recchia, F. Stroberg, S. R. Weisshaar, D. Wimmer, K. TI In-beam gamma-ray spectroscopy of S38-42 SO PHYSICAL REVIEW C LA English DT Article ID COULOMB-EXCITATION; SHELL NUCLEI; REGION; LEVEL AB The low-energy excitation level schemes of the neutron-rich S38-42 isotopes are investigated via in-beam gamma-ray spectroscopy following the fragmentation of Ca-48 and Ar-46 projectiles on a C-12 target at intermediate beam energies. Information on gamma gamma coincidences complemented by comparisons to shell-model calculations were used to construct level schemes for these neutron-rich nuclei. The experimental data are discussed in the context of large-scale shell-model calculations with the SDPF-MU effective interaction in the sd-pf shell. For the even-mass S isotopes, the evolution of the yrast sequence is explored as well as a peculiar change in decay pattern of the second 2(+) states at N = 26. For the odd-mass S-41, a level scheme is presented that seems complete below 2.2 MeV and consistent with the predictions by the SDPF-MU shell-model Hamiltonian; this is a remarkable benchmark given the rapid shell and shape evolution at play in the S isotopes as the broken-down N = 28 magic number is approached. Furthermore, the population of excited final states in projectile fragmentation is discussed. C1 [Lunderberg, E.; Gade, A.; Bader, V.; Baugher, T.; Bazin, D.; Berryman, J. S.; Brown, B. A.; Recchia, F.; Stroberg, S. R.; Weisshaar, D.; Wimmer, K.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Lunderberg, E.; Gade, A.; Bader, V.; Baugher, T.; Brown, B. A.; Stroberg, S. R.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Hartley, D. J.] US Naval Acad, Dept Phys, Annapolis, MD 21402 USA. [Wimmer, K.] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA. [Baugher, T.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Recchia, F.] Univ Padua, Dipartimento Fis & Astron Galileo Galilei, I-35131 Padua, Italy. [Recchia, F.] INFN Padova, I-35131 Padua, Italy. [Stroberg, S. R.] TRIUMF, Vancouver, BC V6T 2A3, Canada. [Wimmer, K.] Univ Tokyo, Dept Phys, Bunkyo Ku, Tokyo 1130033, Japan. RP Lunderberg, E (reprint author), Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA.; Lunderberg, E (reprint author), Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. RI Gade, Alexandra/A-6850-2008 OI Gade, Alexandra/0000-0001-8825-0976 FU National Science Foundation (NSF) [PHY-1102511]; US Department of Energy (DOE), Office of Nuclear Physics [DE-FG02-08ER41556]; DOE, National Nuclear Security Administration [DE-NA0000979]; DOE, Office of Science; NSF [PHY-1102511, PHY-1404442]; DOE [DE-AC02-05CH11231] FX This work was supported in part by the National Science Foundation (NSF) under Contract No. PHY-1102511, by the US Department of Energy (DOE), Office of Nuclear Physics, under Grant No. DE-FG02-08ER41556, and by the DOE, National Nuclear Security Administration, under Award No. DE-NA0000979. GRETINA was funded by the DOE, Office of Science. Operation of the array at NSCL was supported by the NSF under Cooperative Agreement No. PHY-1102511 (NSCL) and DOE under Grant No. DE-AC02-05CH11231 (LBNL). B.A.B. acknowledges support from NSF Grant No. PHY-1404442. Figures 4, 7, 10, 14, 18 were created using the SciDraw scientific figure preparation system [42]. NR 40 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD DEC 29 PY 2016 VL 94 IS 6 AR 064327 DI 10.1103/PhysRevC.94.064327 PG 14 WC Physics, Nuclear SC Physics GA EG4LN UT WOS:000391015800001 ER PT J AU Foucart, F O'Connor, E Roberts, L Kidder, LE Pfeiffer, HP Scheel, MA AF Foucart, Francois O'Connor, Evan Roberts, Luke Kidder, Lawrence E. Pfeiffer, Harald P. Scheel, Mark A. TI Impact of an improved neutrino energy estimate on outflows in neutron star merger simulations SO PHYSICAL REVIEW D LA English DT Article ID GAMMA-RAY BURSTS; COMPACT BINARY MERGERS; BLACK-HOLE MERGERS; EQUATION-OF-STATE; R-PROCESS; DYNAMICAL EJECTA; NUMERICAL RELATIVITY; GRAVITATIONAL-WAVES; GENERAL-RELATIVITY; RADIATIVE-TRANSFER AB Binary neutron star mergers are promising sources of gravitational waves for ground-based detectors such as Advanced LIGO. Neutron-rich material ejected by these mergers may also be the main source of r-process elements in the Universe, while radioactive decays in the ejecta can power bright electromagnetic postmerger signals. Neutrino-matter interactions play a critical role in the evolution of the composition of the ejected material, which significantly impacts the outcome of nucleosynthesis and the properties of the associated electromagnetic signal. In this work, we present a simulation of a binary neutron star merger using an improved method for estimating the average neutrino energies in our energy-integrated neutrino transport scheme. These energy estimates are obtained by evolving the neutrino number density in addition to the neutrino energy and flux densities. We show that significant changes are observed in the composition of the polar ejecta when comparing our new results with earlier simulations in which the neutrino spectrum was assumed to be the same everywhere in optically thin regions. In particular, we find that material ejected in the polar regions is less neutron rich than previously estimated. Our new estimates of the composition of the polar ejecta make it more likely that the color and time scale of the electromagnetic signal depend on the orientation of the binary with respect to an observer's line of sight. These results also indicate that important observable properties of neutron star mergers are sensitive to the neutrino energy spectrum, and may need to be studied through simulations including a more accurate, energy-dependent neutrino transport scheme. C1 [Foucart, Francois] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [O'Connor, Evan] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Roberts, Luke; Scheel, Mark A.] CALTECH, Walter Burke Inst Theoret Phys, TAPIR, MC 350-17, Pasadena, CA 91125 USA. [Kidder, Lawrence E.] Cornell Univ, Ctr Radiophys & Space Res, Ithaca, NY 14853 USA. [Pfeiffer, Harald P.] Univ Toronto, Canadian Inst Theoret Astrophys, Toronto, ON M5S 3H8, Canada. RP Foucart, F (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. FU National Aeronautics and Space Administration (NASA) through Einstein Postdoctoral Fellowship [PF4-150122, PF3-140114]; Chandra X-ray Center; NASA [NAS8-03060, NAS 5-26555]; Hubble Fellowship by Space Telescope Science Institute [51344.001]; Natural Sciences and Engineering Research Council of Canada (NSERC); National Science Foundation (NSF) at Cornell [PHY-1306125, AST-1333129]; NSF [PHY-1404569, AST-1333520, NSF-1440083, PHY-0960291, ACI-1053575]; NSF CAREER Grant [PHY-1151197]; Sherman Fairchild Foundation; Canada Foundation for Innovation (CFI); NanoQuebec; Reseau de medecine genetique appliquee (RMGA); Fonds de recherche du Quebec-Nature et Technologie (FRQ-NT) FX The authors thank Matthew Duez, Dan Hemberger, and the members of the SxS Collaboration for their input and support during this project; Dan Kasen and Rodrigo Fernandez for regular discussions on binary mergers and outflows; and Brett Deaton for his comments on an earlier version of this manuscript. Support for this work was provided by National Aeronautics and Space Administration (NASA) through Einstein Postdoctoral Fellowship Grants No. PF4-150122 (F. F.) and No. PF3-140114 (L. R.) awarded by the Chandra X-ray Center, which is operated by the Smithsonian Astrophysical Observatory for NASA under Contract No. NAS8-03060; and through Hubble Fellowship Grant No. 51344.001 awarded by the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., for NASA, under Contract No. NAS 5-26555. The authors at the Canadian Institute for Theoretical Astrophysics (CITA) gratefully acknowledge support from the Natural Sciences and Engineering Research Council of Canada (NSERC). L. K. acknowledges support from National Science Foundation (NSF) Grants No. PHY-1306125 and No. AST-1333129 at Cornell, while the authors at Caltech acknowledge support from NSF Grants No. PHY-1404569, No. AST-1333520, No. NSF-1440083, and NSF CAREER Grant No. PHY-1151197. Authors at both Cornell and Caltech also thank the Sherman Fairchild Foundation for their support. Computations were performed on the supercomputer Briaree from the Universite de Montreal, and Guillimin from McGill University, both managed by Calcul Quebec and Compute Canada. The operation of these supercomputers is funded by the Canada Foundation for Innovation (CFI), NanoQuebec, Reseau de medecine genetique appliquee (RMGA) and the Fonds de recherche du Quebec-Nature et Technologie (FRQ-NT). Computations were also performed on the Zwicky cluster at Caltech, supported by the Sherman Fairchild Foundation and by NSF Grant No. PHY-0960291. This work also used the Extreme Science and Engineering Discovery Environment (XSEDE) through allocation No. TGPHY990007N, supported by NSF Grant No. ACI-1053575. NR 79 TC 2 Z9 2 U1 3 U2 3 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 DEC 29 PY 2016 VL 94 IS 12 AR 123016 DI 10.1103/PhysRevD.94.123016 PG 20 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4MB UT WOS:000391017300001 ER PT J AU Voylov, DN Griffin, PJ Mercado, B Keum, JK Nakanishi, M Novikov, VN Sokolov, AP AF Voylov, D. N. Griffin, P. J. Mercado, B. Keum, J. K. Nakanishi, M. Novikov, V. N. Sokolov, A. P. TI Correlation between temperature variations of static and dynamic properties in glass-forming liquids SO PHYSICAL REVIEW E LA English DT Article ID MEDIUM-RANGE ORDER; NEUTRON-DIFFRACTION; STRUCTURAL EVOLUTION; MOLECULAR-WEIGHT; AMORPHOUS ORDER; NETWORK GLASS; TRANSITION; SCATTERING; FRAGILITY; DEPENDENCE AB Detailed analysis of the static structure factor S(Q) in several glass-forming liquids reveals that the temperature variations of the width of the main diffraction peak Delta Q(T) correlate with the fragility of these liquids. This observation suggests a direct connection between rather subtle structural changes and sharp slowing down of structural relaxation in glass-forming liquids. We show that this observation can be rationalized using the Adam-Gibbs approach, through a connection between temperature variations of structural correlation length, l(c) similar to 2 pi/Delta Q, and the size of cooperatively rearranging regions. C1 [Voylov, D. N.; Novikov, V. N.; Sokolov, A. P.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Griffin, P. J.] Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. [Mercado, B.] Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06511 USA. [Keum, J. K.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA. [Nakanishi, M.] Fukuoka Inst Technol, Dept Elect Engn, Fukuoka 8110295, Japan. [Sokolov, A. P.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Voylov, DN (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RI Keum, Jong/N-4412-2015; OI Keum, Jong/0000-0002-5529-1373; Voylov, Dmitry/0000-0001-5552-6024; Nakanishi, Masahiro/0000-0003-0844-8363 FU NSF (USA) [DMR-1408811] FX The UTK team acknowledges support from the NSF (USA), DMR-1408811. NR 46 TC 0 Z9 0 U1 8 U2 8 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0045 EI 2470-0053 J9 PHYS REV E JI Phys. Rev. E PD DEC 29 PY 2016 VL 94 IS 6 AR 060603 DI 10.1103/PhysRevE.94.060603 PG 6 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA EG4ON UT WOS:000391023700002 PM 28085393 ER PT J AU Chan, MK Tang, Y Dorow, CJ Jeong, J Mangin-Thro, L Veit, MJ Ge, Y Abernathy, DL Sidis, Y Bourges, P Greven, M AF Chan, M. K. Tang, Y. Dorow, C. J. Jeong, J. Mangin-Thro, L. Veit, M. J. Ge, Y. Abernathy, D. L. Sidis, Y. Bourges, P. Greven, M. TI Hourglass Dispersion and Resonance of Magnetic Excitations in the Superconducting State of the Single-Layer Cuprate HgBa2CuO4+delta Near Optimal Doping SO PHYSICAL REVIEW LETTERS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTORS; COPPER-OXIDE SUPERCONDUCTORS; T-C SUPERCONDUCTORS; NEUTRON-SCATTERING; PSEUDOGAP STATE; UNCONVENTIONAL SUPERCONDUCTORS; PHASE; ORDER; SUSCEPTIBILITY; YBA2CU3O6+X AB We use neutron scattering to study magnetic excitations near the antiferromagnetic wave vector in the underdoped single-layer cuprate HgBa2CuO4+delta (superconducting transition temperature T-c approximate to 88 K, pseudogap temperature T* approximate to 220 K). The response is distinctly enhanced below T* and exhibits a Y-shaped dispersion in the pseudogap state, whereas the superconducting state features an X-shaped (hourglass) dispersion and a further resonancelike enhancement. A large spin gap of about 40 meV is observed in both states. This phenomenology is reminiscent of that exhibited by bilayer cuprates. The resonance spectral weight, irrespective of doping and compound, scales linearly with the putative binding energy of a spin exciton described by an itinerant-spin formalism. C1 [Chan, M. K.; Tang, Y.; Dorow, C. J.; Veit, M. J.; Ge, Y.; Greven, M.] Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA. [Chan, M. K.] Los Alamos Natl Lab, Natl High Magnet Field Lab, Pulsed Field Facil, Los Alamos, NM 87545 USA. [Jeong, J.; Mangin-Thro, L.; Sidis, Y.; Bourges, P.] CEA Saclay, CEA, CNRS, Lab Leon Brillouin, F-91191 Gif Sur Yvette, France. [Abernathy, D. L.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Chan, MK (reprint author), Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA.; Chan, MK (reprint author), Los Alamos Natl Lab, Natl High Magnet Field Lab, Pulsed Field Facil, Los Alamos, NM 87545 USA. EM mkchan@lanl.gov; greven@umn.edu RI Abernathy, Douglas/A-3038-2012; OI Abernathy, Douglas/0000-0002-3533-003X; Chan, Mun/0000-0002-8808-9040 FU Department of Energy through the University of Minnesota Center for Quantum Materials [DE-FG02-06ER46275, DE-SC-0006858, LANLF100]; UNESCOS [ANR-14-CE05-0007]; NirvAna of the ANR [ANR-14-OHRI-0010]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX We thank Andrey Chubukov, Yuan Li and Guichuan Yu for comments on the manuscript. This work was funded by the Department of Energy through the University of Minnesota Center for Quantum Materials, under DE-FG02-06ER46275 and DE-SC-0006858, and through Award No. LANLF100. LLB is supported by UNESCOS (Contract No. ANR-14-CE05-0007) and NirvAna (Contract No. ANR-14-OHRI-0010) of the ANR. ORNL's SNS is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. NR 54 TC 2 Z9 2 U1 9 U2 9 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD DEC 29 PY 2016 VL 117 IS 27 AR 277002 DI 10.1103/PhysRevLett.117.277002 PG 6 WC Physics, Multidisciplinary SC Physics GA EG4SO UT WOS:000391034200013 PM 28084762 ER PT J AU Leefer, N Gerhardus, A Budker, D Flambaum, VV Stadnik, YV AF Leefer, N. Gerhardus, A. Budker, D. Flambaum, V. V. Stadnik, Y. V. TI Search for the Effect of Massive Bodies on Atomic Spectra and Constraints on Yukawa-Type Interactions of Scalar Particles SO PHYSICAL REVIEW LETTERS LA English DT Article ID SPACE-TIME VARIATION; EQUIVALENCE; CONSTANTS; ENERGY; CLOCK; LEVEL AB We propose a new method to search for hypothetical scalar particles that have feeble interactions with standard-model particles. In the presence of massive bodies, these interactions produce a nonzero Yukawa-type scalar-field magnitude. Using radio-frequency spectroscopy data of atomic dysprosium, as well as atomic clock spectroscopy data, we constrain the Yukawa-type interactions of a scalar field with the photon, electron, and nucleons for a range of scalar-particle masses corresponding to length scales > 10 cm. In the limit as the scalar-particle mass m(phi) -> 0, our derived limits on the Yukawa-type interaction parameters are Lambda(gamma) greater than or similar to 8 x 10(19) GeV, Lambda(e) greater than or similar to 1.3 x 10(19) GeV, and Lambda(N) greater than or similar to 6 x 10(20) GeV. Our measurements also constrain combinations of interaction parameters, which cannot otherwise be probed with traditional anomalous-force measurements. We suggest further measurements to improve on the current level of sensitivity. C1 [Leefer, N.; Budker, D.; Flambaum, V. V.] Johannes Gutenberg Univ Mainz, Helmholtz Inst Mainz, D-55128 Mainz, Germany. [Gerhardus, A.] Univ Bonn, Inst Phys, Bethe Ctr Theoret Phys, D-53115 Bonn, Germany. [Budker, D.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Budker, D.] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Flambaum, V. V.; Stadnik, Y. V.] Univ New South Wales, Sch Phys, Sydney, NSW 2052, Australia. RP Leefer, N (reprint author), Johannes Gutenberg Univ Mainz, Helmholtz Inst Mainz, D-55128 Mainz, Germany. FU Australian Research Council (ARC); DFG Reinhart Koselleck project; ERC (Dark-OST Advanced Project); Marie Curie International Incoming Fellowship within the 7th European Community Framework Programme FX This work is supported by the Australian Research Council (ARC), the DFG Reinhart Koselleck project, and the ERC (Dark-OST Advanced Project). N. L. was supported by a Marie Curie International Incoming Fellowship within the 7th European Community Framework Programme. The authors acknowledge the kind patience and many helpful discussions with Peter Graham and Michael Hohensee in the initial stages of this work. N. L. acknowledges Holger Muller for asking the qualifying exam question that ultimately inspired this work. NR 57 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 DEC 29 PY 2016 VL 117 IS 27 AR 271601 DI 10.1103/PhysRevLett.117.271601 PG 7 WC Physics, Multidisciplinary SC Physics GA EG4SO UT WOS:000391034200004 PM 28084774 ER PT J AU Chen, K Hu, Q Liu, TH Zhao, LC Luo, DY Wu, J Zhang, YF Zhang, W Liu, F Russell, TP Zhu, R Gong, QH AF Chen, Ke Hu, Qin Liu, Tanghao Zhao, Lichen Luo, Deying Wu, Jiang Zhang, Yifei Zhang, Wei Liu, Feng Russell, Thomas P. Zhu, Rui Gong, Qihuang TI Charge-Carrier Balance for Highly Efficient Inverted Planar Heterojunction Perovskite Solar Cells SO ADVANCED MATERIALS LA English DT Article ID POWER CONVERSION EFFICIENCY; TRANSPORT; CH3NH3PBI3; LENGTHS; CRYSTALLIZATION; HYSTERESIS; LAYERS AB The charge-carrier balance strategy by interface engineering is employed to optimize the charge-carrier transport in inverted planar heterojunction perovskite solar cells. N, N-Dimethylformamide-treated poly(3,4-ethylenedioxythiophene): poly(styrenesulfonate) and poly(methyl-methacrylate)-modified PCBM are utilized as the hole and electron selective contacts, respectively, leading to a high power conversion efficiency of 18.72%. C1 [Chen, Ke; Hu, Qin; Liu, Tanghao; Zhao, Lichen; Luo, Deying; Wu, Jiang; Zhang, Yifei; Zhu, Rui; Gong, Qihuang] Peking Univ, Dept Phys, State Key Lab Artificial Microstruct & Mesoscop P, Beijing 100871, Peoples R China. [Hu, Qin; Zhu, Rui; Gong, Qihuang] Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China. [Hu, Qin; Liu, Feng; Russell, Thomas P.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Zhang, Wei] Lincoln Univ, Joseph Banks Labs, Sch Chem, Beevor St, Lincoln LN6 7DL, England. [Liu, Feng] Shanghai Jiao Tong Univ, Dept Phys, Shanghai 200240, Peoples R China. [Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01002 USA. [Zhu, Rui; Gong, Qihuang] Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China. RP Zhu, R (reprint author), Peking Univ, Dept Phys, State Key Lab Artificial Microstruct & Mesoscop P, Beijing 100871, Peoples R China.; Zhu, R (reprint author), Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China.; Zhu, R (reprint author), Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China. EM iamzhurui@pku.edu.cn RI Hu, Qin/N-3493-2014; Zhu, Rui/E-7572-2010; Zhu, Rui/F-5244-2011; Liu, Feng/J-4361-2014; OI Hu, Qin/0000-0003-3089-1070; Zhu, Rui/0000-0001-7631-3589; Zhu, Rui/0000-0001-7631-3589; Liu, Feng/0000-0002-5572-8512; ZHANG, WEI/0000-0002-2678-8372 FU 973 Program of China [2015CB932203]; National Natural Science Foundation of China [61377025, 91433203]; Young 1000 Talents Global Recruitment Program of China; U.S. Office of Naval Research [N00014-15-1-2244]; Advanced Light Source Doctoral Fellowship in Residence at the Lawrence Berkeley National Laboratory; Supergen Supersolar project; U.S. Department of Energy (DOE), Office of Science, and Office of Basic Energy Sciences; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX K.C., Q.H., and T.L. contributed equally to this work. This work was financially supported by the 973 Program of China (2015CB932203), the National Natural Science Foundation of China (61377025 and 91433203), and the Young 1000 Talents Global Recruitment Program of China. F.L. and T.P.R. were supported by the U.S. Office of Naval Research under contract N00014-15-1-2244. Q.H. also received support from the Advanced Light Source Doctoral Fellowship in Residence at the Lawrence Berkeley National Laboratory. W.Z. thanks the Supergen Supersolar project for support. GIWAXS were performed at beamline 7.3.3 at Advanced Light Source, Lawrence Berkeley National Laboratory, which was supported by the U.S. Department of Energy (DOE), Office of Science, and Office of Basic Energy Sciences. Work at the Molecular Foundry (Lawrence Berkeley National Laboratory) was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 41 TC 1 Z9 1 U1 26 U2 26 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 DEC 28 PY 2016 VL 28 IS 48 BP 10718 EP + DI 10.1002/adma.201604048 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 EI8BB UT WOS:000392728200016 PM 27748987 ER PT J AU Saremi, S Xu, RJ Dedon, LR Mundy, JA Hsu, SL Chen, ZH Damodaran, AR Chapman, SP Evans, JT Martin, LW AF Saremi, Sahar Xu, Ruijuan Dedon, Liv R. Mundy, Julia A. Hsu, Shang-Lin Chen, Zuhuang Damodaran, Anoop R. Chapman, Scott P. Evans, Joseph T. Martin, Lane W. TI Enhanced Electrical Resistivity and Properties via Ion Bombardment of Ferroelectric Thin Films SO ADVANCED MATERIALS LA English DT Article ID LEVEL TRANSIENT SPECTROSCOPY; PULSED-LASER DEPOSITION; DEFECT STRUCTURE; CONDUCTIVITY; CERAMICS; STRAIN; GROWTH; IMPLANTATION; ORIENTATION; TEMPERATURE AB A novel approach to on-demand improvement of electronic properties in complex-oxide ferroelectrics is demonstrated whereby ion bombardment - commonly used in classic semiconductor materials is applied to the PbTiO3 system. The result is deterministic reduction in leakage currents by 5 orders of magnitude, improved ferroelectric switching, and unprecedented insights into the nature of defects and intergap state evolution in these materials. C1 [Saremi, Sahar; Xu, Ruijuan; Dedon, Liv R.; Mundy, Julia A.; Hsu, Shang-Lin; Chen, Zuhuang; Damodaran, Anoop R.; Martin, Lane W.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Mundy, Julia A.; Hsu, Shang-Lin; Chen, Zuhuang; Martin, Lane W.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Chapman, Scott P.; Evans, Joseph T.] Radiant Technologies Inc, 2835 Pan Amer Fwy,Ste B-C, Albuquerque, NM 87107 USA. RP Martin, LW (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Martin, LW (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM lwmartin@berkeley.edu RI Chen, Zuhuang/E-7131-2011 OI Chen, Zuhuang/0000-0003-1912-6490 FU National Science Foundation [CMMI-1434147, DMR-1451219, OISE-1545907]; U.S. Department of Energy, Office of Basic Sciences [DE-SC0012375]; Air Force Office of Scientific Research [FA9550-12-1-0471]; Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-AC02-05CH11231]; Army Research Office [W911NF-14-1-0104]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX S.S. acknowledges support from the National Science Foundation under grant CMMI-1434147. R.X. acknowledges support from the National Science Foundation under grant DMR-1451219. L.R.D. acknowledges support from the U.S. Department of Energy, Office of Basic Sciences under grant no. DE-SC0012375 for chemical analysis of the films. Z.C. acknowledges support from the Air Force Office of Scientific Research under grant FA9550-12-1-0471 and from the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract No. DE-AC02-05CH11231 for the development of advanced synthesis methods. A.R.D. acknowledges support from the Army Research Office under grant W911NF-14-1-0104. L.W.M. acknowledges support from the National Science Foundation under grant OISE-1545907. Work at the Molecular Foundry and the National Center for Electron Microscopy 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. NR 46 TC 0 Z9 0 U1 14 U2 14 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 DEC 28 PY 2016 VL 28 IS 48 BP 10750 EP + DI 10.1002/adma.201603968 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 EI8BB UT WOS:000392728200021 PM 27723127 ER PT J AU Doleans, M AF Doleans, Marc TI Ignition and monitoring technique for plasma processing of multicell superconducting radio-frequency cavities SO JOURNAL OF APPLIED PHYSICS LA English DT Article AB An in-situ plasma processing technique has been developed at the Spallation Neutron Source (SNS) to improve the performance of the superconducting radio-frequency (SRF) cavities in operation. The technique uses a low-density reactive neon-oxygen plasma at room-temperature to improve the surface work function, to help remove adsorbed gases on the RF surface, and to reduce its secondary emission yield. SNS SRF cavities have six accelerating cells and the plasma typically ignites in the cell where the electric field is the highest. This article details the technique to ignite and monitor the plasma in each cell of the SNS cavities. Published by AIP Publishing. C1 [Doleans, Marc] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Doleans, M (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM doleansmm@ornl.gov OI doleans, marc/0000-0003-4542-8724 FU U.S. Department of Energy [DE-AC05-00OR22725] FX Many thanks to my colleagues from the superconducting linac systems and accelerator physics groups at the SNS for useful discussions and suggestions during the redaction of this manuscript. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. NR 7 TC 0 Z9 0 U1 2 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-8979 EI 1089-7550 J9 J APPL PHYS JI J. Appl. Phys. PD DEC 28 PY 2016 VL 120 IS 24 AR 243301 DI 10.1063/1.4972838 PG 11 WC Physics, Applied SC Physics GA EI0OO UT WOS:000392174000004 ER PT J AU Jackson, K Jellinek, J AF Jackson, Koblar Jellinek, Julius TI Si clusters are more metallic than bulk Si SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID SIZED SILICON CLUSTERS; DENSITY-FUNCTIONAL THEORY; INTERMEDIATE-SIZE; SEMICONDUCTOR CLUSTERS; POLARIZABILITIES; APPROXIMATION; OPTIMIZATION; TRANSITION; STABILITY; EVOLUTION AB Dipole polarizabilities were computed using density functional theory for silicon clusters over a broad range of sizes up to N = 147 atoms. The calculated total effective polarizabilities, which include contributions from permanent dipole moments of the clusters, are in very good agreement with recently measured values. We show that the permanent dipole contributions are most important for clusters in the intermediate size range and that the measured polarizabilities can be used to distinguish between energetically nearly degenerate cluster isomers at these sizes. We decompose the computed total polarizabilities alpha into the so-called dipole and charge transfer contributions, alpha(p) and alpha(q), using a site-specific analysis. When the per-atom values of these quantities are plotted against N-1/3, clear linear trends emerge that can be extrapolated to the large size limit (N-1/3 -> 0), resulting in a value for alpha/N of 30.5 bohrs(3)/atom that is significantly larger than the per-atom polarizability of semiconducting bulk Si, 25.04 bohrs(3)/atom. This indicates that Si clusters possess a higher degree of metallicity than bulk Si, a conclusion that is consistent with the strong electrostatic screening of the cluster interiors made evident by the analysis of the calculated atomic polarizabilities. Published by AIP Publishing. C1 [Jackson, Koblar] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA. [Jackson, Koblar] Cent Michigan Univ, Sci Adv Mat Program, Mt Pleasant, MI 48859 USA. [Jellinek, Julius] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Jackson, K (reprint author), Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA.; Jackson, K (reprint author), Cent Michigan Univ, Sci Adv Mat Program, Mt Pleasant, MI 48859 USA.; Jellinek, J (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. EM jacks1ka@cmich.edu; jellinek@anl.gov OI Jackson, Koblar/0000-0002-5342-7978 FU U.S. Department of Energy [DE-SC0001330]; Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, U.S. Department of Energy [DE-AC02-06CH11357] FX The authors are grateful to Professor X.-C. Zeng for providing cluster coordinates and to D. Gotz and Professor Dr. R. Schafer for discussions of their experimental data. K.A.J. was supported by the U.S. Department of Energy, Grant No. DE-SC0001330. J.J. was supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, U.S. Department of Energy under Contract No. DE-AC02-06CH11357. NR 45 TC 0 Z9 0 U1 4 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 28 PY 2016 VL 145 IS 24 AR 244302 DI 10.1063/1.4972813 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EI0OW UT WOS:000392174800019 PM 28010068 ER PT J AU Fu, SF Zhu, CZ Song, JH Engelhard, MH Xia, HB Du, D Lin, YH AF Fu, Shaofang Zhu, Chengzhou Song, Junhua Engelhard, Mark H. Xia, Haibing Du, Dan Lin, Yuehe TI Kinetically Controlled Synthesis of Pt-Based One-Dimensional Hierarchically Porous Nanostructures with Large Mesopores as Highly Efficient ORR Catalysts SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE porous nanostructures; one-dimensional nanomaterials; kinetically controlled synthesis; Pt alloys; oxygen reduction reaction ID OXYGEN REDUCTION REACTION; ENHANCED ELECTROCATALYTIC ACTIVITY; ELECTROCHEMICAL SYNTHESIS; PLATINUM NANOPARTICLES; FACILE SYNTHESIS; FUEL-CELLS; PD; PERFORMANCE; NANOWIRES; FILMS AB Rational design and construction of Pt-based porous nanostructures with large mesopores have triggered significant considerations because of their high surface area and more efficient mass transport. Hydrochloric acid-induced kinetically controlled reduction of metal precursors in the presence of soft template F-127 and hard template tellurium nanowires has been successfully demonstrated to construct one-dimensional hierarchical porous PtCu alloy nanostructures with large mesopores. Moreover, the electrochemical experiments demonstrated that the PtCu hierarchically porous nanostructures synthesized under optimized conditions exhibit enhanced electrocatalytic performance for oxygen reduction reaction in acid media. C1 [Fu, Shaofang; Zhu, Chengzhou; Song, Junhua; Du, Dan; Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Engelhard, Mark H.; Lin, Yuehe] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Xia, Haibing] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China. RP Zhu, CZ; Lin, YH (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.; Lin, YH (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. EM chengzhou.zhu@wsu.edu; yuehe.lin@wsu.edu RI Xia, Haibing/A-8711-2008; FU, SHAOFANG/D-2328-2016 OI Xia, Haibing/0000-0003-2262-7958; FU, SHAOFANG/0000-0002-7871-6573 FU Washington State University, USA; Department of Energy's Office of Biological and Environmental Research; Pacific Northwest National Laboratory FX This work was supported by a start-up fund of Washington State University, USA. The XPS analysis 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. We thank Franceschi Microscopy & Image Center at Washington State University for TEM and SEM measurements. NR 43 TC 0 Z9 0 U1 29 U2 29 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 DEC 28 PY 2016 VL 8 IS 51 BP 35213 EP 35218 DI 10.1021/acsami.6b11537 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EG5KC UT WOS:000391081700029 PM 27977120 ER PT J AU Raja, SN Bekenstein, Y Koc, MA Fischer, S Zhang, D Lin, L Ritchie, RO Yang, P Alivisatos, AP AF Raja, Shilpa N. Bekenstein, Yehonadav Koc, Matthew A. Fischer, Stefan Zhang, Dandan Lin, Liwei Ritchie, Robert O. Yang, Peidong Alivisatos, A. Paul TI Encapsulation of Perovskite Nanocrystals into Macroscale Polymer Matrices: Enhanced Stability and Polarization SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE perovskite quantum dot nanocrystals; hydrophobic polymer; nanocomposite polarization; light and water stability; photon budget; nanowires and nanoplates ID CESIUM LEAD HALIDE; LIGHT-EMITTING-DIODES; WIDE COLOR GAMUT; QUANTUM DOTS; SOLAR-CELLS; TETRAPOD NANOCRYSTALS; SOLID-STATE; EMISSION; NANOCOMPOSITES; CSPBX3 AB Lead halide perovskites hold promise for photonic devices, due to their superior optoelectronic properties. However, their use is limited by poor stability and toxicity. We demonstrate enhanced water and light stability of high-surface-area colloidal perovskite nanocrystals by encapsulation of colloidal CsPbBr3 quantum dots into matched hydrophobic macroscale polymeric matrices. This is achieved by mixing the quantum dots with presynthesized high molecular-weight polymers. We monitor the photoluminescence quantum yield of the perovskite-polymer nanocomposite films under water-soaking for the first time, finding no change even after >4 months of continuous immersion in water. Furthermore, photo stability is greatly enhanced in the macroscale polymer-encapsulated nanocrystal perovskites, which sustain >10(10) absorption events per quantum dot prior to photodegradation, a significant threshold for potential device use. Control of the quantum dot shape in these thin-film polymer composite enables color tunability via strong quantum-confinement in nanoplates and significant room temperature polarized emission from perovskite nanowires. Not only does the high-molecular-weight polymer protect the perovskites from the environment but also no escaped lead was detected in water that was in contact with the encapsulated perovskites for months. Our ligand-passivated perovskite-macroscale polymer composites provide a robust platform for diverse photonic applications. C1 [Raja, Shilpa N.; Ritchie, Robert O.; Yang, Peidong; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Bekenstein, Yehonadav; Koc, Matthew A.; Fischer, Stefan; Zhang, Dandan; Yang, Peidong; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Lin, Liwei; Ritchie, Robert O.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Raja, Shilpa N.; Bekenstein, Yehonadav; Koc, Matthew A.; Fischer, Stefan; Zhang, Dandan; Ritchie, Robert O.; Yang, Peidong; Alivisatos, A. Paul] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Bekenstein, Yehonadav; Yang, Peidong; Alivisatos, A. Paul] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. EM paul.alivisatos@berkeley.edu RI Ritchie, Robert/A-8066-2008; Alivisatos , Paul /N-8863-2015 OI Ritchie, Robert/0000-0002-0501-6998; Alivisatos , Paul /0000-0001-6895-9048 FU Physical Chemistry of Inorganic Nanostructures Program [KC3103]; Inorganic/Organic Nanocomposites Nanoscale Science, Engineering, and Technology Program; Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; Suzhou Industrial Park; German Research Foundation (DFG) [FI 2042/1-1]; National Science Foundation NSF [ECCS-0901864] FX This work is supported by the Physical Chemistry of Inorganic Nanostructures Program, KC3103 (for Y.B., P.Y., and A.P.A) and by the Inorganic/Organic Nanocomposites Nanoscale Science, Engineering, and Technology Program (for S.N.R, M.A.K., and R.O.R), Office of Basic Energy Sciences of the U.S. Department of Energy, under contract number DE-AC02-05CH11231 for both programs. D.Z. is grateful for fellowship support from Suzhou Industrial Park. S.F. acknowledges scholarship support from the German Research Foundation (DFG, agreement FI 2042/1-1). L.L. was supported by National Science Foundation NSF Grant ECCS-0901864 for mechanical characterization support. We thank Noah Bronstein, Steven Hawks, Wojciech Osowiecki, and Matthew Jones for helpful discussions and Elena Kreimer, Nicholas J. Borys, Andrew Wong, Natalie Gibson, Samuel Eaton, Zeke Liu, Brent Koscher, and Joseph Swabeck for experimental assistance. NR 55 TC 0 Z9 0 U1 60 U2 60 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 DEC 28 PY 2016 VL 8 IS 51 BP 35523 EP 35533 DI 10.1021/acsami.6b09443 PG 11 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EG5KC UT WOS:000391081700064 PM 27991752 ER PT J AU Krishnan, NMA Wang, B Falzone, G Le Pape, Y Neithalath, N Pilon, L Bauchy, M Sant, G AF Krishnan, N. M. Anoop Wang, Bu Falzone, Gabriel Le Pape, Yann Neithalath, Narayanan Pilon, Laurent Bauchy, Mathieu Sant, Gaurav TI Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE silicates; thermal expansion; atomistic simulation; topology; confinement ID C-S-H; NANOCONFINED WATER; PORTLAND-CEMENT; MODEL; MECHANISMS; TOPOLOGY; CONCRETE; PASTE; GLASS AB Water, under conditions of nanoscale confinement, exhibits anomalous dynamics, and enhanced thermal deformations, which may be further enhanced when such water is in contact with hydrophilic surfaces. Such heightened thermal deformations of water could control the volume stability of hydrated materials containing nanoconfined structural water. Understanding and predicting the thermal deformation coefficient (TDC, often referred to as the CTE, coefficient of thermal expansion), which represents volume changes induced in materials under conditions of changing temperature, is of critical importance for hydrated solids including: hydrogels, biological tissues, and calcium silicate hydrates, as changes in their volume can result in stress development, and cracking. By pioneering atomistic examine the physical origin of thermal expansion in calcium-silicate-hydrates (C-S-H), the binding agent in formed by the reaction of cement with water. We report that the TDC of C-S-H shows a sudden increase when the CaO/SiO2 (molar ratio; abbreviated as Ca/Si) exceeds 1.5. This anomalous behavior arises from a notable increase in the confinement of water contained in the C-S-H's nanostructure. We identify that confinement is dictated by the topology of the C-S-H's atomic network. Taken together, the results suggest that thermal deformations of hydrated silicates can be altered by inducing compositional changes, which in turn alter the atomic topology and the resultant volume stability of the solids. C1 [Krishnan, N. M. Anoop; Wang, Bu; Falzone, Gabriel; Sant, Gaurav] Univ Calif Los Angeles, Dept Civil & Environm Engn, Lab Chem Construct Mat LC2, Los Angeles, CA 90095 USA. [Krishnan, N. M. Anoop; Wang, Bu; Bauchy, Mathieu] Univ Calif Los Angeles, Dept Civil & Environm Engn, Lab Phys Amorphous & Inorgan Solids PARISlab, Los Angeles, CA 90095 USA. [Le Pape, Yann] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. [Neithalath, Narayanan] Arizona State Univ, Sch Sustainable Engn & Built Environm, Tempe, AZ 85281 USA. [Pilon, Laurent] Univ Calif Los Angeles, Dept Mech & Aerosp Engn, Los Angeles, CA 90095 USA. [Sant, Gaurav] Univ Calif Los Angeles, Calif Nanosyst Inst CNSI, Los Angeles, CA 90095 USA. RP Sant, G (reprint author), Univ Calif Los Angeles, Dept Civil & Environm Engn, Lab Chem Construct Mat LC2, Los Angeles, CA 90095 USA.; Bauchy, M (reprint author), Univ Calif Los Angeles, Dept Civil & Environm Engn, Lab Phys Amorphous & Inorgan Solids PARISlab, Los Angeles, CA 90095 USA.; Sant, G (reprint author), Univ Calif Los Angeles, Calif Nanosyst Inst CNSI, Los Angeles, CA 90095 USA. EM mbauchy@uda.edu; gsant@ucla.edu FU Infravation ERA-NET Plus Grant [31109806.0001]; U.S. Department of Transportation via the Federal Highway Administration [DTFH61-13-H-00011]; U.S. National Science Foundation [1253269, CMMI 1562066]; California Energy Commission [PIR 12-032]; Oak Ridge National Laboratory in the form of Laboratory Directed Research and Development (LDRD) support; U.S. Department of Energy [DE-AC05-00OR22725] FX The authors acknowledge financial support for this research provisioned by: Infravation ERA-NET Plus Grant (31109806.0001), the U.S. Department of Transportation via the Federal Highway Administration (DTFH61-13-H-00011), U.S. National Science Foundation (CAREER 1253269 and CMMI 1562066), California Energy Commission (Contract PIR 12-032) and Oak Ridge National Laboratory in the form of Laboratory Directed Research and Development (LDRD) support. The contents of this paper reflect the views and opinions of the authors, who are responsible for the accuracy of the datasets presented herein, and do not reflect the views and/or policies of the funding agencies, nor do the contents constitute a specification, a standard or regulation. This research was conducted in the Laboratory for the Chemistry of Construction Materials (LC2) and the Laboratory for the Physics of Amorphous and Inorganic Solids (PARISlab) at UCLA. As such, the authors gratefully acknowledge the support that has made these laboratories and their operations possible. This manuscript has been coauthored by ORNL, managed by UT-Battelle LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. 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 manuscript, or allow others to do so, for U.S. Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 51 TC 0 Z9 0 U1 7 U2 7 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 DEC 28 PY 2016 VL 8 IS 51 BP 35621 EP 35627 DI 10.1021/acsami.6b11587 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EG5KC UT WOS:000391081700074 PM 27977137 ER PT J AU Bhattacharya, P Ramasamy, US Krueger, S Robinson, JW Tarasevich, BJ Martini, A Cosimbescu, L AF Bhattacharya, Priyanka Ramasamy, Uma Shantini Krueger, Susan Robinson, Joshua W. Tarasevich, Barbara J. Martini, Ashlie Cosimbescu, Lelia TI Trends in Thermoresponsive Behavior of Lipophilic Polymers SO INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH LA English DT Article ID ANGLE NEUTRON-SCATTERING; TEMPERATURE-DEPENDENCE; LIGHT-SCATTERING; INTRINSIC-VISCOSITY; MOLECULAR-WEIGHT AB In an effort to find correlations between size changes with temperature of lipophilic polymers in solution and viscosity index trends, the determination of the size of thermoresponsive polymers of various architectures (linear, comb-like, star, and hyperbranched) using two experimental techniques under infinite dilution conditions (0.5% w/w) - dynamic light scattering and small angle neutron scattering, and predictive molecular dynamics simulations is described herein. Viscosity index is an important parameter for lubricants and other rheological applications. The aim of this work was to predict polymer behavior as viscosity index improvers (VIIs) using tools which require minimal amounts of material, as opposed to measuring kinematic viscosities, which require multigram quantities. There were no significant correlations between changes in polymer size with temperature and viscosity index (VI). The polymers with the highest VI (polyalkyl methacrylate - PAMA and Star PAMA) had polar backbones in contrast to the nonpolar backbones of the and hyperbranched (OCP and HBPE, respectively), so the disparity in solubility of the backbone and solvent medium appears to correlate with the observed VIs. It was concluded that none of the aforementioned techniques can entirely predict the polymer behavior as VIIs, at least in the temperature range studied (40-100 degrees C). C1 [Bhattacharya, Priyanka; Robinson, Joshua W.; Tarasevich, Barbara J.; Cosimbescu, Lelia] Pacific Northwest Natl Lab, Energy & Environm Directorate, 902 Battelle Blvd, Richland, WA 99354 USA. [Ramasamy, Uma Shantini; Martini, Ashlie] Univ Calif Merced, Sch Engn, Merced, CA 95343 USA. [Krueger, Susan] NIST, Ctr Neutron Res, 100 Bur Dr,Stop 8562, Gaithersburg, MD 20899 USA. [Bhattacharya, Priyanka] Univ Dayton, Res Inst, Energy Technol & Mat Div, 300 Coll Pk, Dayton, OH 45469 USA. [Robinson, Joshua W.] Agr Int Serv, USDA, 4700 River Rd, Riverdale, MD 20737 USA. RP Cosimbescu, L (reprint author), Pacific Northwest Natl Lab, Energy & Environm Directorate, 902 Battelle Blvd, Richland, WA 99354 USA. EM lelia.cosimbescu@pnnl.gov FU Linus Pauling Distinguished Postdoctoral Fellowship at PNNL; National Science Foundation [DMR-0944772, ACI-1053575]; U.S. Department of Energy's (DOE) Office of Vehicle Technology [27029]; DOE [DEAC05-76RL01830]; American Chemical Society Petroleum Research Fund [55026-ND6] FX P.B. is grateful for support from a Linus Pauling Distinguished Postdoctoral Fellowship at PNNL. This work utilized facilities supported in part by the National Science Foundation under Agreements DMR-0944772. U.S.R. and A.M. were supported by the U.S. Department of Energy's (DOE) Office of Vehicle Technology (under Contract No. 27029) of the PNNL AOP project. PNNL is a multiprogram national laboratory operated by Battelle for DOE under Contract DEAC05-76RL01830. U.S.R. and A.M. also acknowledge the American Chemical Society Petroleum Research Fund (# 55026-ND6) for partial support of this research. The computational aspects of this work used the Extreme Science and Engineering Discovery Environment (XSEDE), which was supported by National Science Foundation Grant No. ACI-1053575. The authors cordially acknowledge helpful discussions with Sona Slocum on similar work performed at Lubrizol. We thank Afton Chemical for generously donating base oils for screening purposes and both Lubrizol and Evonik for donating benchmark polymers (OCP and PAMA). NR 32 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0888-5885 J9 IND ENG CHEM RES JI Ind. Eng. Chem. Res. PD DEC 28 PY 2016 VL 55 IS 51 BP 12983 EP 12990 DI 10.1021/acs.iecr.6b03812 PG 8 WC Engineering, Chemical SC Engineering GA EG5KG UT WOS:000391082100002 ER PT J AU Baldwin, AG Bridges, NJ Braley, JC AF Baldwin, Anna G. Bridges, Nicholas J. Braley, Jenifer C. TI Distribution of Fission Products into Tributyl Phosphate under Applied Nuclear Fuel Recycling Conditions SO INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH LA English DT Article ID NORMAL-BUTYL PHOSPHATE; EXTRACTING SOLVENT; INORGANIC NITRATES; ZIRCONIUM NITRATE; 3RD PHASE; TBP; CHEMISTRY; SYSTEM; DILUENT; THORIUM AB Tributyl phosphate (TBP) is an important industrial extractant used in the Plutonium Uranium Redox Extraction (PUREX) process for recovering uranium and plutonium from used nuclear fuel. Distribution data have been assessed for a variety of fission and corrosion product trace metals at varying uranium concentrations under representative PUREX extraction (3 M HNO3) and stripping (0.1 M HNO3) conditions. As might have been anticipated, the extraction of most trace metals was found to decrease or remain constant with increasing uranium concentration. In contrast, the extraction of some low valence transition metals was found to increase with increasing uranium concentration. The increase in extraction of low valence transition metals may be related to TBP forming reverse micelles instead of recovering uranium as a classical UO2(NO3)(2)(TBP)(2) coordination complex. The low valence transition metals may be being recovered into the cores of the reverse micelles. Also unanticipated was the lack of impact the TBP degradation product, dibutyl phosphate (DBP), had on the recovery of metals in batch distribution studies. This is possibly related to the batch contacts completed in these experiments not adequately recreating the multistage aspects of industrial-scale uranium extraction done using mixer settlers or centrifugal contactors. C1 [Baldwin, Anna G.; Braley, Jenifer C.] Colorado Sch Mines, Golden, CO 80401 USA. [Bridges, Nicholas J.] Savannah River Natl Lab, Aiken, SC 29808 USA. RP Braley, JC (reprint author), Colorado Sch Mines, Golden, CO 80401 USA. EM jbraley@mines.edu OI Baldwin, Anna/0000-0001-5114-4870; Braley, Jenifer/0000-0001-9702-1534 FU U.S. Department of Homeland Security [2012-DN-130-NF0001] FX This invited contribution is part of the I&EC Research special issue for the 2017 Class of Influential Researchers. This material is based upon work supported by the U.S. Department of Homeland Security under Grant Award Number, 2012-DN-130-NF0001. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the U.S. Department of Homeland Security. NR 39 TC 0 Z9 0 U1 8 U2 8 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 DEC 28 PY 2016 VL 55 IS 51 BP 13114 EP 13119 DI 10.1021/acs.iecr.6b04056 PG 6 WC Engineering, Chemical SC Engineering GA EG5KG UT WOS:000391082100014 ER PT J AU Li, GQ Zhang, D Qiao, Q Yu, YF Peterson, D Zafar, A Kumar, R Curtarolo, S Hunte, F Shannon, S Zhu, YM Yang, WT Cao, LY AF Li, Guoqing Zhang, Du Qiao, Qiao Yu, Yifei Peterson, David Zafar, Abdullah Kumar, Raj Curtarolo, Stefano Hunte, Frank Shannon, Steve Zhu, Yimei Yang, Weitao Cao, Linyou TI All The Catalytic Active Sites of MoS2 for Hydrogen Evolution SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID LAYER MOS2; EDGE SITES; MOLYBDENUM-DISULFIDE; SULFUR VACANCIES; MONOLAYER MOS2; MONO LAYER; NANOSHEETS; FILMS; EFFICIENT; MOLECULES AB MoS2 presents a promising low-cost catalyst for the hydrogen evolution reaction (HER), but the understanding about its active sites has remained limited. Here we present an unambiguous study of the catalytic activities of all possible reaction sites of MoS2, including edge sites, sulfur vacancies, and grain boundaries. We demonstrate that, in addition to the well-known catalytically active edge sites, sulfur vacancies provide another major active site for the HER, while the catalytic activity of grain boundaries is much weaker. The intrinsic turnover frequencies (Tafel slopes) of the edge sites, sulfur vacancies, and grain boundaries are estimated to be 7.5 s(-1) (65-75 mV/dec), 3.2 s(-1) (65-85 mV/dec), and 0.1 s(-1) (120-160 mV/dec), respectively. We also demonstrate that the catalytic activity of sulfur vacancies strongly depends on the density of the vacancies and the local crystalline structure in proximity to the vacancies. Unlike edge sites, whose catalytic activity linearly depends on the length, sulfur vacancies show optimal catalytic activities when the vacancy density is in the range of 7-10%, and the number of sulfur vacancies in high crystalline quality MoS2 is higher than that in low crystalline quality MoS2, which may be related with the proximity of different local crystalline structures to the vacancies. C1 [Li, Guoqing; Yu, Yifei; Kumar, Raj; Hunte, Frank; Cao, Linyou] North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA. [Li, Guoqing] North Carolina State Univ, Coll Text, Raleigh, NC 27695 USA. [Peterson, David; Zafar, Abdullah; Shannon, Steve] North Carolina State Univ, Dept Nucl Engn, Raleigh, NC 27695 USA. [Cao, Linyou] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Zhang, Du; Yang, Weitao] Duke Univ, Dept Chem, Durham, NC 27708 USA. [Curtarolo, Stefano] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA. [Qiao, Qiao; Zhu, Yimei] Brookhaven Natl Lab, Dept Condensed Matter Phys & Mat Sci, Upton, NY 11973 USA. RP Cao, LY (reprint author), North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA.; Cao, LY (reprint author), North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. EM lcao2@ncsu.edu OI Qiao, Qiao/0000-0002-0229-4407; Kumar, Raj/0000-0003-4001-0011 FU CCDM, EFRC - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES) [DE-SC0012575]; DOE, Office of Science, BES, Materials Sciences and Engineering Division [DE-SC0012704]; NSF/DOE [NSF PHY1338917]; State of North Carolina; National Science Foundation FX This work was supported by CCDM, an EFRC funded by U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), under award #DE-SC0012575 (the majority of the experiments, data analysis, and manuscript writing). Y.Z. acknowledges the support by DOE, Office of Science, BES, Materials Sciences and Engineering Division, under contract #DE-SC0012704 (part of the STEM characterization and data analysis). S.S. acknowledges the support of a NSF/DOE partnership in basic plasma science under grant NSF PHY1338917 (the plasma treatment). The authors also acknowledge the use of the Analytical Instrumentation Facility (AIF) at North Carolina State University, which is supported by the State of North Carolina and the National Science Foundation. NR 42 TC 0 Z9 0 U1 51 U2 51 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 DEC 28 PY 2016 VL 138 IS 51 BP 16632 EP 16638 DI 10.1021/jacs.6b05940 PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA EG5KD UT WOS:000391081800015 PM 27977198 ER PT J AU Bosak, T Schubotz, F de Santiago-Torio, A Kuehl, JV Carlson, HK Watson, N Daye, M Summons, RE Arkin, AP Deutschbauer, AM AF Bosak, Tanja Schubotz, Florence de Santiago-Torio, Ana Kuehl, Jennifer V. Carlson, Hans K. Watson, Nicki Daye, Mirna Summons, Roger E. Arkin, Adam P. Deutschbauer, Adam M. TI System-Wide Adaptations of Desulfovibrio alaskensis G20 to Phosphate-Limited Conditions SO PLOS ONE LA English DT Article ID GLOBAL TRANSCRIPTIONAL ANALYSIS; SULFUR ISOTOPE FRACTIONATION; VULGARIS HILDENBOROUGH; ESCHERICHIA-COLI; BLACK-SEA; SINORHIZOBIUM-MELILOTI; STARVATION RESPONSE; REGULATORY NETWORK; SULFATE REDUCTION; MICROBIAL ECOLOGY AB The prevalence of lipids devoid of phosphorus suggests that the availability of phosphorus limits microbial growth and activity in many anoxic, stratified environments. To better understand the response of anaerobic bacteria to phosphate limitation and starvation, this study combines microscopic and lipid analyses with the measurements of fitness of pooled bar-coded transposon mutants of the model sulfate reducing bacterium Desulfovibrio alaskensis G20. Phosphate-limited G20 has lower growth rates and replaces more than 90% of its membrane phospholipids by a mixture of monoglycosyl diacylglycerol (MGDG), glycuronic acid diacylglycerol (GADG) and ornithine lipids, lacks polyphosphate granules, and synthesizes other cellular inclusions. Analyses of pooled and individual mutants reveal the importance of the high-affinity phosphate transport system (the Pst system), PhoR, and glycolipid and ornithine lipid synthases during phosphate limitation. The phosphate-dependent synthesis of MGDG in G20 and the widespread occurrence of the MGDG/GADG synthase among sulfate reducing partial derivative-Proteobacteria implicate these microbes in the production of abundant MGDG in anaerobic environments where the concentrations of phosphate are lower than 10 mu M. Numerous predicted changes in the composition of the cell envelope and systems involved in transport, maintenance of cytoplasmic redox potential, central metabolism and regulatory pathways also suggest an impact of phosphate limitation on the susceptibility of sulfate reducing bacteria to other anthropogenic or environmental stresses. C1 [Bosak, Tanja; de Santiago-Torio, Ana; Daye, Mirna; Summons, Roger E.] MIT, Dept Earth & Planetary Sci, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Schubotz, Florence] Univ Bremen, Bremen, Germany. [Schubotz, Florence] MARUM, Bremen, Germany. [Kuehl, Jennifer V.; Carlson, Hans K.; Arkin, Adam P.; Deutschbauer, Adam M.] Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, Berkeley, CA USA. [Watson, Nicki] Whitehead Inst, WM Keck Microscopy Facil, Cambridge, MA 02142 USA. [Arkin, Adam P.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. RP Bosak, T (reprint author), MIT, Dept Earth & Planetary Sci, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM tbosak@mit.edu OI Bosak, Tanja/0000-0001-5179-5323 FU Simons Foundation Collaboration on the Origins of Life [327126]; Early Career Investigator in Marine Microbiology and Evolution [344707]; Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231] FX TB received grants from the Simons Foundation Collaboration on the Origins of Life #327126 and Early Career Investigator in Marine Microbiology and Evolution #344707; https:https://www.simonsfoundation.org/life-sciences/simons-collaboratio n-on-the-origins-of-life/simons-investigators/, https://www.simonsfoundation.org/funding/funding-opportunities/life-scie nces/simons-early-career-investigator-in-marine-microbial-ecology-and-ev olution-awards/. RES received a grant from the Simons Foundation Collaboration on the Origins of Life. This work conducted by ENIGMA was supported by the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy under contract no. DE-AC02-05CH11231 (to AMD and APA). NR 85 TC 0 Z9 0 U1 3 U2 3 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD DEC 28 PY 2016 VL 11 IS 12 AR e0168719 DI 10.1371/journal.pone.0168719 PG 29 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG7JB UT WOS:000391222000067 PM 28030630 ER PT J AU Li, N Hennelly, SP Stubben, CJ Micheva-Viteva, S Hu, B Shou, YL Vuyisich, M Tung, CS Chain, PS Sanbonmatsu, KY Hong-Geller, E AF Li, Nan Hennelly, Scott P. Stubben, Chris J. Micheva-Viteva, Sofiya Hu, Bin Shou, Yulin Vuyisich, Momchilo Tung, Chang-Shung Chain, Patrick S. Sanbonmatsu, Karissa Y. Hong-Geller, Elizabeth TI Functional and Structural Analysis of a Highly-Expressed Yersinia pestis Small RNA following Infection of Cultured Macrophages SO PLOS ONE LA English DT Article ID 30S RIBOSOMAL-SUBUNIT; III SECRETION SYSTEM; NONCODING RNAS; ESCHERICHIA-COLI; AMINOGLYCOSIDE ANTIBIOTICS; TERTIARY STRUCTURE; IMMUNE-RESPONSE; HFQ; PSEUDOTUBERCULOSIS; ACCURATE AB Non-coding small RNAs (sRNAs) are found in practically all bacterial genomes and play important roles in regulating gene expression to impact bacterial metabolism, growth, and virulence. We performed transcriptomics analysis to identify sRNAs that are differentially expressed in Yersinia pestis that invaded the human macrophage cell line THP-1, compared to pathogens that remained extracellular in the presence of host. Using ultra high-throughput sequencing, we identified 37 novel and 143 previously known sRNAs in Y. pestis. In particular, the sRNA Ysr170 was highly expressed in intracellular Yersinia and exhibited a log2 fold change similar to 3.6 higher levels compared to extracellular bacteria. We found that knock-down of Ysr170 expression attenuated infection efficiency in cell culture and growth rate in response to different stressors. In addition, we applied selective 2'-hydroxyl acylation analyzed by primer extension (SHAPE) analysis to determine the secondary structure of Ysr170 and observed structural changes resulting from interactions with the aminoglycoside antibiotic gentamycin and the RNA chaperone Hfq. Interestingly, gentamicin stabilized helix 4 of Ysr170, which structurally resembles the native gentamicin 16S ribosomal binding site. Finally, we modeled the tertiary structure of Ysr170 binding to gentamycin using RNA motif modeling. Integration of these experimental and structural methods can provide further insight into the design of small molecules that can inhibit function of sRNAs required for pathogen virulence. C1 [Li, Nan; Stubben, Chris J.; Micheva-Viteva, Sofiya; Hu, Bin; Shou, Yulin; Vuyisich, Momchilo; Chain, Patrick S.; Hong-Geller, Elizabeth] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87544 USA. [Hennelly, Scott P.; Tung, Chang-Shung; Sanbonmatsu, Karissa Y.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. [Li, Nan] Sichuan Univ, Chengdu, Peoples R China. [Stubben, Chris J.] Univ Utah, Salt Lake City, UT USA. [Hu, Bin] SRA Int, Atlanta, GA USA. [Vuyisich, Momchilo] Viome Inc, Los Alamos, NM USA. RP Hong-Geller, E (reprint author), Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87544 USA. EM ehong@lanl.gov FU Laboratory Directed Research and Development Directed Research (LDRD-DR) [20110051] FX This work was funded by Laboratory Directed Research and Development Directed Research (LDRD-DR) #20110051. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 43 TC 0 Z9 0 U1 2 U2 2 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD DEC 28 PY 2016 VL 11 IS 12 AR e0168915 DI 10.1371/journal.pone.0168915 PG 22 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG7JB UT WOS:000391222000084 PM 28030576 ER PT J AU Kadlec, EA Jarecki, RL Starbuck, A Peters, DW Davids, PS AF Kadlec, Emil A. Jarecki, Robert L. Starbuck, Andrew Peters, David W. Davids, Paul S. TI Photon-Phonon-Enhanced Infrared Rectification in a Two-Dimensional Nanoantenna-Coupled Tunnel Diode SO PHYSICAL REVIEW APPLIED LA English DT Article ID FREQUENCIES; RADIATION; MICROWAVE; FIELDS; FILMS AB The interplay of strong infrared photon-phonon coupling with electromagnetic confinement in nanoscale devices is demonstrated to have a large impact on ultrafast photon-assisted tunneling in metal-oxide-semiconductor (MOS) structures. Infrared active optical phonon modes in polar oxides lead to strong dispersion and enhanced electric fields at material interfaces. We find that the infrared dispersion of SiO2 near a longitudinal optical phonon mode can effectively impedance match a photonic surface mode into a nanoscale tunnel gap that results in large transverse-field confinement. An integrated 2D nanoantenna structure on a distributed large-area MOS tunnel-diode rectifier is designed and built to resonantly excite infrared surface modes and is shown to efficiently channel infrared radiation into nanometer-scale gaps in these MOS devices. This enhanced-gap transverse-electric field is converted to a rectified tunneling displacement current resulting in a dc photocurrent. We examine the angular and polarization-dependent spectral photocurrent response of these 2D nanoantenna-coupled tunnel diodes in the photon-enhanced tunneling spectral region. Our 2D nanoantenna-coupled infrared tunnel-diode rectifier promises to impact large-area thermal energy harvesting and infrared direct detectors. C1 [Kadlec, Emil A.; Jarecki, Robert L.; Starbuck, Andrew; Peters, David W.; Davids, Paul S.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Davids, PS (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM pdavids@sandia.gov FU Sandia's Laboratory Directed Research and Development (LDRD) program; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Funding for this work was provided by Sandia's Laboratory Directed Research and Development (LDRD) program. Sandia is a multimission laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 21 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 2331-7019 J9 PHYS REV APPL JI Phys. Rev. Appl. PD DEC 28 PY 2016 VL 6 IS 6 AR 064019 DI 10.1103/PhysRevApplied.6.064019 PG 7 WC Physics, Applied SC Physics GA EG4TW UT WOS:000391037600004 ER PT J AU Liu, CP Foo, Y Kamruzzaman, M Ho, CY Zapien, JA Zhu, W Li, YJ Walukiewicz, W Yu, KM AF Liu, Chao Ping Foo, Yishu Kamruzzaman, M. Ho, Chun Yuen Zapien, J. A. Zhu, Wei Li, Y. J. Walukiewicz, Wladek Yu, Kin Man TI Effects of Free Carriers on the Optical Properties of Doped CdO for Full-Spectrum Photovoltaics SO PHYSICAL REVIEW APPLIED LA English DT Article ID TRANSPARENT CONDUCTING OXIDES; STOKES VECTOR SPECTROSCOPY; INDIUM-TIN-OXIDE; THIN-FILMS; IN2O3 FILMS; ELECTRONIC-STRUCTURE; REFRACTIVE-INDEX; BAND; ELLIPSOMETRY; SEMICONDUCTORS AB CdO-based transparent-conducting oxide thin films have great potential applications in optoelectronic devices due their high mobility, low resistivity, and high transparency over a wide spectral range. In this paper, we report the results of a comprehensive study of optical properties of CdO thin films doped with different donors (In, Ga, V, Ti) with a carrier concentration in the range of 10(20) to > 10(21)/cm(3). Variable angle spectroscopic ellipsometry (SE) studies reveal that the complex dielectric function of CdO thin films drastically depends on the carrier concentration. Specifically, with increasing carrier concentration, (1) the net effect of Burstein-Moss shift and band-gap renormalization gives rise to an increase in the optical band gap from 2.6 to 3.2 eV; (2) the free-carrier absorption coefficient at a wavelength of 1200 nm increases from 10(2) to 1 x 10(4) cm(-1); (3) the refractive index decreases from 2.4 to 2.05 at 600 nm; (4) the high-frequency dielectric constant reduces from 5.5 to 4.8. The SE results are analyzed with results from Hall measurements to obtain information on the electron effective mass and optical mobility of CdO thin films. The significantly higher effective mass of V- and Ti-doped CdO thin film is attributed to the modification of the conduction band due to an anticrossing interaction between the localized d levels of V and Ti atoms and the CdO conduction-band extended states. The effective mass of In-and Ga-doped CdO increases with the electron concentration, consistent with the prediction from the nonparabolic conductionband model. We also find that the optical mobility mu(opt) is close to the Hall mobility mu(Hall) when the mu(Hall) < 60 cm(2)/Vs, while mu(opt) < mu(Hall) for materials with higher mu(Hall). C1 [Liu, Chao Ping; Foo, Yishu; Kamruzzaman, M.; Ho, Chun Yuen; Zapien, J. A.; Yu, Kin Man] City Univ Hong Kong, Dept Phys & Mat Sci, 83 Tat Chee Ave, Kowloon, Hong Kong, Peoples R China. [Zhu, Wei; Li, Y. J.; Walukiewicz, Wladek] Lawrence Berkeley Natl Lab, Mat Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Zhu, Wei] Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China. [Zhu, Wei] Univ Sci & Technol China, Ctr Phys Expt, Hefei 230026, Anhui, Peoples R China. [Li, Y. J.] South China Univ Technol, State Key Lab Luminescent Mat & Devices, Guangzhou 510641, Guangdong, Peoples R China. [Li, Y. J.] South China Univ Technol, Inst Opt Commun Mat, Guangzhou 510641, Guangdong, Peoples R China. RP Yu, KM (reprint author), City Univ Hong Kong, Dept Phys & Mat Sci, 83 Tat Chee Ave, Kowloon, Hong Kong, Peoples R China. EM kinmanyu@cityu.edu.hk FU City University of Hong Kong [9380076]; Electronic Materials Program at the Lawrence Berkeley National Laboratory; Research Grants Council, University Grants Committee, Hong Kong [CityU 122812]; Hong Kong Ph.D. Fellowship, Research Grants Council, University Grants Committee, Hong Kong [PF-15139] FX This work was supported by the City University of Hong Kong (Project No. 9380076). Material synthesis and RBS analysis performed at LBNL were supported by the Electronic Materials Program at the Lawrence Berkeley National Laboratory. J. A. Z. acknowledges support by the Research Grants Council, University Grants Committee, Hong Kong (Project No. CityU 122812). Y. F. was supported by the Hong Kong Ph.D. Fellowship No. PF-15139, Research Grants Council, University Grants Committee, Hong Kong. NR 61 TC 0 Z9 0 U1 9 U2 9 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2331-7019 J9 PHYS REV APPL JI Phys. Rev. Appl. PD DEC 28 PY 2016 VL 6 IS 6 AR 064018 DI 10.1103/PhysRevApplied.6.064018 PG 12 WC Physics, Applied SC Physics GA EG4TW UT WOS:000391037600003 ER PT J AU Calder, S Kim, JW Taylor, AE Upton, MH Casa, D Cao, GX Mandrus, D Lumsden, MD Christianson, AD AF Calder, S. Kim, J. W. Taylor, A. E. Upton, M. H. Casa, D. Cao, Guixin Mandrus, D. Lumsden, M. D. Christianson, A. D. TI Strong anisotropy within a Heisenberg model in the J(eff)=1/2 insulating state of Sr2Ir0.8Ru0.2O4 SO PHYSICAL REVIEW B LA English DT Article AB The dispersive magnetic excitations in Sr2IrO4 have previously been well described within an isospin-1/2 Heisenberg model on a square lattice that revealed parallels with La2CuO4. Here we investigate the inelastic spectra of Sr2Ir0.8Ru0.2O4 with resonant inelastic x-ray scattering (RIXS) at the Ir L-3 edge. The results are well described using linear spin-wave theory within a similar Heisenberg model applicable to Sr2IrO4; however, the disorder induced by the substitution of 20% Ir4+ ions for Ru4+ removes longer range exchange interactions. A large spin gap (40 meV) is measured indicating strong anisotropy from spin-orbit coupling that is manifest due to the altered magnetic structure in Sr2Ir0.8Ru0.2O4 with c-axis aligned moments compared to the basal plane moments in the parent. Collectively the results indicate the robustness of a Heisenberg model description even when the magnetic structure is altered and the J(eff) = 1/2 moments are diluted. C1 [Calder, S.; Taylor, A. E.; Lumsden, M. D.; Christianson, A. D.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Kim, J. W.; Upton, M. H.; Casa, D.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Cao, Guixin; Mandrus, D.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Cao, Guixin; Mandrus, D.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Calder, S (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. EM caldersa@ornl.gov RI Lumsden, Mark/F-5366-2012 OI Lumsden, Mark/0000-0002-5472-9660 FU DOE Office of Science [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. A portion of this research used resources at the High Flux Isotope Reactor and Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. D.M. acknowledges support from the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 22 TC 0 Z9 0 U1 9 U2 9 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 28 PY 2016 VL 94 IS 22 AR 220407 DI 10.1103/PhysRevB.94.220407 PG 5 WC Physics, Condensed Matter SC Physics GA EG4IS UT WOS:000391007800001 ER PT J AU Cao, Y Kalinin, SV AF Cao, Ye Kalinin, Sergei V. TI Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin films SO PHYSICAL REVIEW B LA English DT Article ID SOLID-SOLUTION SYSTEM; THERMODYNAMIC THEORY; DOMAIN-STRUCTURES; PEROVSKITE FILMS; OXIDE SURFACES; EVOLUTION AB Phase-field simulation (PFS) has revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on the solution of (a set of) Landau-Ginzburg-Devonshire equations for a defined order parameter field(s) under physical boundary conditions (BCs) of fixed potential or charge. While well matched to the interfaces in bulk materials and devices, these BCs are generally not applicable to free ferroelectric surfaces. Here, we developed a self-consistent phase-field model with BCs based on electrochemical equilibria. We chose Pb(Zr0.2Ti0.8)O-3 ultrathin film consisting of (001) oriented single tetragonal domain (P-z) as a model system and systematically studied the effects of oxygen partial pressure, temperature, and surface ions on the ferroelectric state and compared it with the case of complete screening. We have further explored the polarization switching induced by the oxygen partial pressure and observed pronounced size effect induced by chemical screening. Our paper thus helps to understand the emergent phenomena in ferroelectric thin films brought about by the electrochemical ionic surface compensations. C1 [Cao, Ye; Kalinin, Sergei V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Cao, Y (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM caoy@ornl.gov; sergei2@ornl.gov FU US Department of Energy (DOE), Office of Basic Energy Sciences (BES), Materials Sciences and Engineering Division (MSED) under FWP Grant [ERKCZ07] FX This paper was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES), Materials Sciences and Engineering Division (MSED) under FWP Grant No. ERKCZ07 (Y.C., S.V.K.). A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 37 TC 0 Z9 0 U1 12 U2 12 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 28 PY 2016 VL 94 IS 23 AR 235444 DI 10.1103/PhysRevB.94.235444 PG 11 WC Physics, Condensed Matter SC Physics GA EG4JX UT WOS:000391011000005 ER PT J AU Feng, HL Calder, S Ghimire, MP Yuan, YH Shirako, Y Tsujimoto, Y Matsushita, Y Hu, ZW Kuo, CY Tjeng, LH Pi, TW Soo, YL He, JF Tanaka, M Katsuya, Y Richter, M Yamaura, K AF Feng, Hai L. Calder, Stuart Ghimire, Madhav Prasad Yuan, Ya-Hua Shirako, Yuichi Tsujimoto, Yoshihiro Matsushita, Yoshitaka Hu, Zhiwei Kuo, Chang-Yang Tjeng, Liu Hao Pi, Tun-Wen Soo, Yun-Liang He, Jianfeng Tanaka, Masahiko Katsuya, Yoshio Richter, Manuel Yamaura, Kazunari TI Ba2NiOsO6: A Dirac-Mott insulator with ferromagnetism near 100 K SO PHYSICAL REVIEW B LA English DT Article ID ROOM-TEMPERATURE FERROMAGNETISM; HIGH-PRESSURE SYNTHESIS; MAGNETIC-PROPERTIES; DOUBLE PEROVSKITES; CRYSTAL-STRUCTURE; PHYSICAL-PROPERTIES; POWDER DIFFRACTION; SEMICONDUCTORS; TRANSITION; OXIDES AB The ferromagnetic semiconductor Ba2NiOsO6 (T-mag similar to 100 K) was synthesized at 6 GPa and 1500 degrees C. It crystallizes into a double perovskite structure [Fm-3m; a = 8.0428(1) angstrom], where the Ni2+ and Os6+ ions are perfectly ordered at the perovskite B site. We show that the spin-orbit coupling of Os6+ plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a > 21 kOe magnetic field at 5 K. The ferromagnetic gapped state is fundamentally different from that of known dilute magnetic semiconductors such as (Ga, Mn) As and (Cd, Mn) Te (T-mag < 180 K), the spin-gapless semiconductor Mn2CoAl (T-mag similar to 720 K), and the ferromagnetic insulators EuO (T-mag similar to 70 K) and Bi3Cr3O11 (T-mag similar to 220 K). It is also qualitatively different from known ferrimagnetic insulators and semiconductors, which are characterized by an antiparallel spin arrangement. Our finding of the ferromagnetic semiconductivity of Ba2NiOsO6 should increase interest in the platinum group oxides, because this alternative class of materials should be useful in the development of spintronic, quantum magnetic, and related devices. C1 [Feng, Hai L.; Yuan, Ya-Hua; Tsujimoto, Yoshihiro; He, Jianfeng; Yamaura, Kazunari] Natl Inst Mat Sci, Res Ctr Funct Mat, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan. [Feng, Hai L.; Hu, Zhiwei; Kuo, Chang-Yang; Tjeng, Liu Hao] Max Planck Inst Chem Phys Solids, Nothnitzer Str 40, D-01187 Dresden, Germany. [Calder, Stuart] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Ghimire, Madhav Prasad; Richter, Manuel] IFW Dresden, Leibniz Inst Solid State & Mat Res, POB 270116, D-01171 Dresden, Germany. [Ghimire, Madhav Prasad] Condensed Matter Phys Res Ctr, Butwal 13, Rupandehi, Lumbini, Nepal. [Yuan, Ya-Hua; He, Jianfeng; Yamaura, Kazunari] Hokkaido Univ, Grad Sch Chem Sci & Engn, Kita Ku, North 10 West 8, Sapporo, Hokkaido 0600810, Japan. [Shirako, Yuichi] Gakushuin Univ, Dept Chem, 1-5-1 Mejiro, Tokyo 1718588, Japan. [Matsushita, Yoshitaka] Natl Inst Mat Sci, Mat Anal Stn, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan. [Pi, Tun-Wen; Soo, Yun-Liang] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. [Soo, Yun-Liang] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan. [Tanaka, Masahiko; Katsuya, Yoshio] Natl Inst Mat Sci, Synchrotron Xray Stn SPring 8, Kouto 1-1-1, Sayo, Hyogo 6795148, Japan. [Richter, Manuel] Tech Univ Dresden, DCMS, Dresden Ctr Computat Mat Sci, D-01069 Dresden, Germany. RP Feng, HL (reprint author), Natl Inst Mat Sci, Res Ctr Funct Mat, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan.; Feng, HL (reprint author), Max Planck Inst Chem Phys Solids, Nothnitzer Str 40, D-01187 Dresden, Germany. EM Hai.FENG_nims@hotmail.com; ghimire.mpg@gmail.com RI Feng, Hai/J-4189-2013; Richter, Manuel/F-2485-2016 OI Feng, Hai/0000-0002-2699-3958; Richter, Manuel/0000-0002-9999-8290 FU Alexander von Humboldt Foundation; World Premier International Research Center of the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan; Japan Society for the Promotion of Science (JSPS) [25289233, 15K14133, 16H04501]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX The authors would like to thank the staff of BL15XU, NIMS, and SPring-8 for their help at the beamline. The SXRD measurements were performed under the approval of the NIMS Beamline Station (Proposals No. 2014A4504, NO. 2014B4501, No. 2015A4502, and No. 2016B4504). The XAS measurements were supported by Chin-Wen Pao. M.P.G thanks the Alexander von Humboldt Foundation for financial support through the Georg Forster Research Fellowship Program. M.P.G. thanks K. Koepernik and R. Laskowski for helpful discussion, and M.R. thanks M. Knupfer, U. Rossler, and H. Rosner for helpful discussion. M.P.G. and M.R. thank U. Nitzsche for technical assistance. This research was supported in part by the World Premier International Research Center of the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan and the Japan Society for the Promotion of Science (JSPS) through a Grant-in-Aid for Scientific Research (Grants No. 25289233, No. 15K14133, and No. 16H04501). The 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. NR 67 TC 0 Z9 0 U1 9 U2 9 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 28 PY 2016 VL 94 IS 23 AR 235158 DI 10.1103/PhysRevB.94.235158 PG 9 WC Physics, Condensed Matter SC Physics GA EG4JX UT WOS:000391011000003 ER PT J AU Bauer, M Carena, M Gemmler, K AF Bauer, Martin Carena, Marcela Gemmler, Katrin TI Creating the fermion mass hierarchies with multiple Higgs bosons SO PHYSICAL REVIEW D LA English DT Article ID MATRIX MODELS; SEARCH AB After the Higgs boson discovery, it was established that the Higgs mechanism explains electroweak symmetry breaking and generates the masses of all particles in the Standard Model, with the possible exception of neutrino masses. The hierarchies among fermion masses and mixing angles, however, remain unexplained. We propose a new class of two Higgs doublet models in which a flavor symmetry broken at the electroweak scale addresses this problem. The models are strongly constrained by electroweak precision tests and the fact that they produce modifications to Higgs couplings and flavor-changing neutral currents; they are also constrained by collider searches for extra scalar bosons. The surviving models are very predictive, implying unavoidable new physics signals at the CERN Large Hadron Collider, e.g., extra Higgs bosons with masses M < 700 GeV. C1 [Bauer, Martin] Heidelberg Univ, Inst Theoret Phys, Philosophenweg 16, D-69120 Heidelberg, Germany. [Carena, Marcela; Gemmler, Katrin] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Carena, Marcela] Univ Chicago, Enrico Fermi Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA. [Carena, Marcela] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Gemmler, Katrin] Tech Univ Munich, TUM Inst Adv Study, Arcisstr 21, D-80333 Munich, Germany. RP Bauer, M (reprint author), Heidelberg Univ, Inst Theoret Phys, Philosophenweg 16, D-69120 Heidelberg, Germany. FU Alexander von Humboldt Foundation; United States Department of Energy [DE-AC02-07CH11359]; Deutsche Forschungsgemeinschaft (DFG) [GE 2541/2-1] FX We thank Adrian Carmona, Lawrence Hall and Alexey Petrov for interesting discussions. M. B. acknowledges the support of the Alexander von Humboldt Foundation. Fermilab is operated by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. K. G. acknowledges support by the Deutsche Forschungsgemeinschaft (DFG), Grant No. GE 2541/2-1. NR 27 TC 1 Z9 1 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 DEC 28 PY 2016 VL 94 IS 11 AR 115030 DI 10.1103/PhysRevD.94.115030 PG 6 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LT UT WOS:000391016500002 ER PT J AU Mou, DX Kong, T Meier, WR Lochner, F Wang, LL Lin, QS Wu, Y Bud'ko, SL Eremin, I Johnson, DD Canfield, PC Kaminski, A AF Mou, Daixiang Kong, Tai Meier, William R. Lochner, Felix Wang, Lin-Lin Lin, Qisheng Wu, Yun Bud'ko, S. L. Eremin, Ilya Johnson, D. D. Canfield, P. C. Kaminski, Adam TI Enhancement of the Superconducting Gap by Nesting in CaKFe4As4: A New High Temperature Superconductor SO PHYSICAL REVIEW LETTERS LA English DT Article ID PAIRING SYMMETRY; IRON PNICTIDES; FERMI-SURFACE; CS; RB AB We use high resolution angle resolved photoemission spectroscopy and density functional theory with measured crystal structure parameters to study the electronic properties of CaKFe4As4. In contrast to the related CaFe2As2 compounds, CaKFe4As4 has a high T-c of 35 K at stochiometric composition. This presents a unique opportunity to study the properties of high temperature superconductivity in the iron arsenides in the absence of doping or substitution. The Fermi surface consists of several hole and electron pockets that have a range of diameters. We find that the values of the superconducting gap are nearly isotropic (within the explored portions of the Brillouin zone), but are significantly different for each of the Fermi surface (FS) sheets. Most importantly, we find that the momentum dependence of the gap magnitude plotted across the entire Brillouin zone displays a strong deviation from the simple cos(k(x)) cos(k(y))functional form of the gap function, proposed by the scenario of Cooper pairing driven by a short range antiferromagnetic exchange interaction. Instead, the maximum value of the gap is observed on FS sheets that are closest to the ideal nesting condition, in contrast to previous observations in other ferropnictides. These results provide strong support for the multiband character of superconductivity in CaKFe4As4, in which Cooper pairing forms on the electron and the hole bands interacting via a dominant interband repulsive interaction, enhanced by band nesting. C1 [Mou, Daixiang; Kong, Tai; Meier, William R.; Wang, Lin-Lin; Lin, Qisheng; Wu, Yun; Bud'ko, S. L.; Johnson, D. D.; Canfield, P. C.; Kaminski, Adam] Ames Lab, Div Mat Sci & Engn, Ames, IA 50011 USA. [Mou, Daixiang; Kong, Tai; Meier, William R.; Wu, Yun; Bud'ko, S. L.; Johnson, D. D.; Canfield, P. C.; Kaminski, Adam] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Lochner, Felix; Eremin, Ilya] Ruhr Univ Bochum, Inst Theoret Phys 3, D-44801 Bochum, Germany. [Johnson, D. D.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. RP Mou, DX (reprint author), Ames Lab, Div Mat Sci & Engn, Ames, IA 50011 USA.; Mou, DX (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RI Eremin, Ilya /M-2079-2016 OI Eremin, Ilya /0000-0003-0557-8015 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358]; Agence Nationale de la Recherche (ANR) [ER463/8-1]; Deutsche Forschungsgemeinschaft (DFG) [ER463/8-1]; German Academic Exchange Service (DAAD PPP USA) [57316180]; Gordon and Betty Moore Foundation EPiQS Initiative [GBMF4411] FX We would like to thank Rafael Fernandes and Peter Orth for very useful discussions. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division (sample growth, characterization and ARPES measurements). Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. I.E. was supported by the joint Agence Nationale de la Recherche (ANR) and the Deutsche Forschungsgemeinschaft (DFG) Grant No. ER463/8-1 and by the German Academic Exchange Service (DAAD PPP USA, Grant. No. 57316180). W.R.M. was supported by is supported by the Gordon and Betty Moore Foundation EPiQS Initiative (Grant No. GBMF4411) NR 42 TC 1 Z9 1 U1 16 U2 16 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 DEC 28 PY 2016 VL 117 IS 27 AR 277001 DI 10.1103/PhysRevLett.117.277001 PG 6 WC Physics, Multidisciplinary SC Physics GA EG4RX UT WOS:000391032500009 PM 28084772 ER PT J AU Kumar, H Detsi, E Abraham, DP Shenoy, VB AF Kumar, Hemant Detsi, Eric Abraham, Daniel P. Shenoy, Vivek B. TI Fundamental Mechanisms of Solvent Decomposition Involved in Solid-Electrolyte Interphase Formation in Sodium Ion Batteries SO CHEMISTRY OF MATERIALS LA English DT Article ID UNDERSTAND SURFACE-CHEMISTRY; VINYLENE CARBONATE; ETHYLENE CARBONATE; ELECTROCHEMICAL PERFORMANCE; MOLECULAR-DYNAMICS; INTERFACE SEI; AB-INITIO; LI; ANODES; REDUCTION AB Prolonged decomposition of electrolytes forming a thick and unstable solid-electrolyte interphase (SEI) continues to be a major bottleneck in designing sodium-ion batteries (SIBs). We have carried out quantum chemistry simulations to investigate the fundamental mechanisms of reduction-induced decomposition of electrolyte solvents in the vicinity of a sodium ion. Kinetics and thermodynamics of several reaction pathways for one- and two-electron reduction of ethylene carbonate (EC) have been examined. Our calculations indicate that the high reduction potential and low barrier for the ring opening of EC is the main cause for the continuous growth of SEI observed in SIBs. The impact of two well-known electrolyte additives, vinyl carbonate (VC) and fluoroethylene carbonate (FEC), on SEI composition was evaluated by studying decomposition pathways of (1) VC and FEC molecules in the bulk EC solvent and (2) an EC molecule in a supermolecular cluster comprising an EC and the additive molecule. The additive molecules have significantly low barriers for decomposition and therefore decompose first. Additionally, the presence of an additive molecule was also shown to increase the barrier for decomposition of EC. Another observation suggests that the preferred reduction state of an EC molecule changes when it forms a dimer with additive molecules, and these reduction states have different decomposition pathways which leads to formation of different SEI compounds. On the basis of these observations, we predict that not only do the additive molecules protect solvent molecules from reductive decomposition but also they can promote alternate pathways for the decomposition, leading to qualitatively different and potentially stable SEI products. C1 [Kumar, Hemant; Detsi, Eric; Shenoy, Vivek B.] Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. [Abraham, Daniel P.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Shenoy, VB (reprint author), Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. FU US National Science Foundation [EFMA-542879, CMMI-1363203, CBET-1235870] FX This work is supported by the Grants EFMA-542879, CMMI-1363203, and CBET-1235870 from the US National Science Foundation. NR 45 TC 0 Z9 0 U1 22 U2 22 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 DEC 27 PY 2016 VL 28 IS 24 BP 8930 EP 8941 DI 10.1021/acs.chemmater.6b03403 PG 12 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EG5JU UT WOS:000391080900011 ER PT J AU Linares, N Sachse, A Serrano, E Grau-Atienza, A Jardim, ED Silvestre-Albero, J Cordeiro, MAL Fauth, F Beobide, G Castillo, O Garcia-Martinez, J AF Linares, Noemi Sachse, Alexander Serrano, Elena Grau-Atienza, Aida De Oliveira Jardim, Erika Silvestre-Albero, Joaquin Cordeiro, Marco Aurelio Liutheviciene Fauth, Francois Beobide, Garikoitz Castillo, Oscar Garcia-Martinez, Javier TI In Situ Time-Resolved Observation of the Development of Intracrystalline Mesoporosity in USY Zeolite SO CHEMISTRY OF MATERIALS LA English DT Article ID SILICATE PHASE-BEHAVIOR; RAY-DIFFRACTION; CRYSTALLIZATION; SYNCHROTRON; MICROSCOPY; NANOSHEETS; CATALYSTS; KINETICS; IMPACT; GROWTH AB The development of intracrystalline mesoporosity within zeolites has been a long-standing goal in catalysis as it greatly contributes to alleviating the diffusion limitations of these widely used microporous materials. The combination of in situ synchrotron X-ray diffraction and liquid-cell transmission electron microscopy enabled the first in situ observation of the development of intracrystalline mesoporosity in zeolites and provided structural and kinetic information on the changes produced in zeolites to accommodate the mesoporosity. The interpretation of the time-resolved diffractograms together with computational simulations evidenced the formation of short-range hexagonally ordered mesoporosity within the zeolite framework, and the in situ electron microscopy studies allowed the direct observation of structural changes in the zeolite during the process. The evidence for the templating and protective role of the surfactant and the rearrangement of the zeolite crystal to accommodate intracrystalline mesoporosity opens new and exciting opportunities for the production of tailored hierarchical zeolites. C1 [Linares, Noemi; Sachse, Alexander; Serrano, Elena; Grau-Atienza, Aida; De Oliveira Jardim, Erika; Garcia-Martinez, Javier] Univ Alicante, Lab Nanotecnol Mol, Dept Quim Inorgan, Ctra San Vicente Alicante S-N, E-03960 San Vicente Del Raspeig, Spain. [Silvestre-Albero, Joaquin] Univ Alicante, Lab Mat Avanzados, Dept Quim Inorgan, Inst Univ Mat, Ctra San Vicente Alicante S-N, E-03960 San Vicente Del Raspeig, Spain. [Cordeiro, Marco Aurelio Liutheviciene] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Fauth, Francois] ALBA Light Source, Barcelona 08290, Spain. [Beobide, Garikoitz; Castillo, Oscar] Univ Pais Vasco UPV EHU, Dept Quim Inorgan, Fac Ciencia & Tecnol, Apartado 644, E-48080 Bilbao, Spain. [Garcia-Martinez, Javier] Rive Technol Inc, 1 Deer Pk Dr, Monmouth Jct, NJ 08852 USA. RP Garcia-Martinez, J (reprint author), Univ Alicante, Lab Nanotecnol Mol, Dept Quim Inorgan, Ctra San Vicente Alicante S-N, E-03960 San Vicente Del Raspeig, Spain.; Garcia-Martinez, J (reprint author), Rive Technol Inc, 1 Deer Pk Dr, Monmouth Jct, NJ 08852 USA. EM j.garcia@ua.es OI Beobide, Garikoitz/0000-0002-6262-6506; Serrano, Elena/0000-0003-3340-6675; Sachse, Alexander/0000-0001-5273-1313 FU ALBA [2015021271]; CAPITA Project WAVES [EP7-NMP-266543] FX We acknowledge the ALBA synchrotron for beamtime availability (Project ID: 2015021271) and the Center for Functional Nanomaterials at the Brookhaven National Laboratory for the Liq-TEM availability. The authors further acknowledge the CAPITA Project WAVES (EP7-NMP-266543) for financial support. NR 38 TC 1 Z9 1 U1 14 U2 14 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 DEC 27 PY 2016 VL 28 IS 24 BP 8971 EP 8979 DI 10.1021/acs.chemmater.6b03688 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EG5JU UT WOS:000391080900015 ER PT J AU Yin, YY Liu, M Dai, JH Wang, X Zhou, L Cao, HB dela Cruz, C Chen, CT Xu, YJ Shen, X Yu, RC Alonso, JA Munoz, A Yang, YF Jin, CQ Hu, ZW Long, YW AF Yin, Yun-Yu Liu, Min Dai, Jian-Hong Wang, Xiao Zhou, Long Cao, Huibo dela Cruz, Clarina Chen, Chien-Te Xu, Yuanji Shen, Xi Yu, Richeng Antonio Alonso, Jose Munoz, Angel Yang, Yi-Feng Jin, Changqing Hu, Zhiwei Long, Youwen TI LaMn3Ni2Mn2O12: An A- and B-Site Ordered Quadruple Perovskite with A-Site Tuning Orthogonal Spin Ordering SO CHEMISTRY OF MATERIALS LA English DT Article ID HIGH-PRESSURE SYNTHESIS; BOND-VALENCE PARAMETERS; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURE; CHARGE-TRANSFER; MAGNETORESISTANCE; TEMPERATURE; OXIDE; DIFFRACTION; TRANSITION AB A new oxide, LaMn3Ni2Mn2O12, was prepared by high-pressure and high-temperature synthesis methods. The compound crystallizes in an AA'3B2Bi2O12-tYPe Ai siteand B site ordered quadruple perovskite structure. The charge combination is confirmed to be LaMn33+Ni2 2Mn24+O12, where La and Mn3+ are 1:3 ordered at the A and A' sites and the Ni2+ and Mn4+ are also distributed at the B and B' sites in an orderly fashion in a rocksalt-type manner, respectively. A G-type antiferromagnetic ordering originating from the A'-site Mn3+-sublattice is found to occur at T-N approximate to C-Z% 46 K. Subsequently, the spin coupling between the B-site Ni' and B+-site Mn4+ sublattices leads to an orthogonally ordered spin alignment with a net ferromagnetic component near T-C approximate to 34 K First-principles calculations demonstrate that the A'-site Mn" spins play a crucial role in determining the spin structure of the B and B' sites. This LaMn3Ni2Mn2O12 provides a rare example that shows orthogonal spin ordering in the B and B' sites assisted by ordered A-site magnetic ions in perovskite systems. C1 [Yin, Yun-Yu; Liu, Min; Dai, Jian-Hong; Wang, Xiao; Zhou, Long; Xu, Yuanji; Shen, Xi; Yu, Richeng; Yang, Yi-Feng; Jin, Changqing; Long, Youwen] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China. [Cao, Huibo; dela Cruz, Clarina] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Neutron Scattering Sci Directorate, POB 2008, Oak Ridge, TN 37831 USA. [Chen, Chien-Te] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. [Antonio Alonso, Jose] CSIC, Inst Ciencia Mat Madrid, E-28049 Madrid, Spain. [Munoz, Angel] Univ Carlos III, Ave Univ 30, E-28911 Leganes, Spain. [Yang, Yi-Feng; Jin, Changqing; Long, Youwen] Collaborat Innovat Ctr Quantum Matter, Beijing 100190, Peoples R China. [Hu, Zhiwei] Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany. RP Yang, YF; Long, YW (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China.; Yang, YF; Long, YW (reprint author), Collaborat Innovat Ctr Quantum Matter, Beijing 100190, Peoples R China. EM yifeng@iphy.ac.cn; ywlong@iphy.ac.cn NR 54 TC 1 Z9 1 U1 14 U2 14 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 DEC 27 PY 2016 VL 28 IS 24 BP 8988 EP 8996 DI 10.1021/acs.chemmater.6b03785 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EG5JU UT WOS:000391080900017 ER PT J AU Lu, W Huang, CL Hong, KL Kang, NG Mays, JW AF Lu, Wei Huang, Caili Hong, Kunlun Kang, Nam-Goo Mays, Jimmy W. TI Poly(1-adamantyl acrylate): Living Anionic Polymerization, Block Copolymerization, and Thermal Properties SO MACROMOLECULES LA English DT Article ID GLASS-TRANSITION TEMPERATURE; HOST-GUEST INCLUSION; TERT-BUTYL ACRYLATE; METHYL-METHACRYLATE; POLY(METHYL METHACRYLATE); RADICAL POLYMERIZATION; (METH)ACRYLIC MONOMERS; LITHIUM-CHLORIDE; MOLECULAR-WEIGHT; ADAMANTYL GROUP AB Living anionic polymerization of acrylates is challenging due to intrinsic side reactions including backbiting reactions of propagating enolate anions and aggregation of active chain ends. In this study, the controlled synthesis of poly(1-adamatyl acrylate) (PAdA) was performed successfully for the first time via living anionic polymerization through investigation of the initiation systems of sec-butyllithium/diphenyl-ethylene/lithium chloride (sec-BuLi/DPE/LiCl), diphenylmethyl-potassium/diethylzinc (DPMK/Et2Zn), and sodium naphthalenide/dipenylethylene/diethylzinc (Na-Naph/DPE/Et2Zn) in tetrahydrofuran at -78 degrees C using custom glass-blowing and high-vacuum techniques. PAdA synthesized via anionic polymerization using DPMK with a large excess (more than 40-fold to DPMK) of Et2Zn as the ligand exhibited predicted molecular weights from 4.3 to 71.8 kg/mol and polydispersity indices of around 1.10. In addition, the produced PAdAs exhibit a low level of isotactic content (mm triads of 2.1%). The block copolymers of AdA and methyl methacrylate (MMA) were obtained by sequential anionic polymerization, and the distinct living property of PAdA over other acrylates was demonstrated based on the observation that the resulting PAdA-b-PMMA block copolymers were formed with no residual PAdA homopolymer. The PAdA homopolymers exhibit a very high glass transition temperature (133 degrees C) and outstanding thermal stability (T-d: 376 degrees C) as compared to other acrylic polymers such as poly(tert-butyl acrylate) and poly(methyl acrylate). These merits make PAdA a promising candidate for acrylic-based thermoplastic elastomers with high upper service temperature and enhanced mechanical strength. C1 [Lu, Wei; Kang, Nam-Goo; Mays, Jimmy W.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Huang, Caili; Hong, Kunlun] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Kang, NG (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Hong, KL (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM hongkq@ornl.gov; nkang1@utk.edu RI Hong, Kunlun/E-9787-2015; OI Hong, Kunlun/0000-0002-2852-5111; Lu, Wei/0000-0001-7460-098X FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Part of the synthesis and characterization were conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 56 TC 0 Z9 0 U1 15 U2 15 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 DEC 27 PY 2016 VL 49 IS 24 BP 9406 EP 9414 DI 10.1021/acs.macromol.6b01732 PG 9 WC Polymer Science SC Polymer Science GA EG5JN UT WOS:000391080200012 ER PT J AU Kreisel, A Nelson, R Berlijn, T Ku, W Aluru, R Chi, S Zhou, HB Singh, UR Wahl, P Liang, RX Hardy, WN Bonn, DA Hirschfeld, PJ Andersen, BM AF Kreisel, A. Nelson, R. Berlijn, T. Ku, W. Aluru, Ramakrishna Chi, Shun Zhou, Haibiao Singh, Udai Raj Wahl, Peter Liang, Ruixing Hardy, Walter N. Bonn, D. A. Hirschfeld, P. J. Andersen, Brian M. TI Towards a quantitative description of tunneling conductance of superconductors: Application to LiFeAs SO PHYSICAL REVIEW B LA English DT Article ID IRON-BASED SUPERCONDUCTORS; PNICTIDES; SYMMETRY AB Since the discovery of iron-based superconductors, a number of theories have been put forward to explain the qualitative origin of pairing, but there have been few attempts to make quantitative, material-specific comparisons to experimental results. The spin-fluctuation theory of electronic pairing, based on first-principles electronic structure calculations, makes predictions for the superconducting gap. Within the same framework, the surface wave functions may also be calculated, allowing, e.g., for detailed comparisons between theoretical results and measured scanning tunneling topographs and spectra. Here we present such a comparison between theory and experiment on the Fe-based superconductor LiFeAs. Results for the homogeneous surface as well as impurity states are presented as a benchmark test of the theory. For the homogeneous system, we argue that the maxima of topographic image intensity may be located at positions above either the As or Li atoms, depending on tip height and the setpoint current of the measurement. We further report the experimental observation of transitions between As-and Li-registered lattices as functions of both tip height and setpoint bias, in agreement with this prediction. Next, we give a detailed comparison between the simulated scanning tunneling microscopy images of transition-metal defects with experiment. Finally, we discuss possible extensions of the current framework to obtain a theory with true predictive power for scanning tunneling microscopy in Fe-based systems. C1 [Kreisel, A.; Andersen, Brian M.] Univ Copenhagen, Niels Bohr Inst, Univ Pk 5, DK-2100 Copenhagen, Denmark. [Kreisel, A.] Univ Leipzig, Inst Theoret Phys, D-04103 Leipzig, Germany. [Nelson, R.] Rhein Westfal TH Aachen, Inst Inorgan Chem, Landoltweg 1, D-52056 Aachen, Germany. [Berlijn, T.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Berlijn, T.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Ku, W.] Shanghai Jiao Tong Univ, TD Lee Inst, Shanghai 200240, Peoples R China. [Ku, W.] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Aluru, Ramakrishna; Singh, Udai Raj; Wahl, Peter] Max Planck Inst Festkorperforsch, Heisenbergstr 1, D-70569 Stuttgart, Germany. [Aluru, Ramakrishna; Zhou, Haibiao; Wahl, Peter] Univ St Andrews, Sch Phys & Astron, SUPA, St Andrews KY16 9SS, Fife, Scotland. [Chi, Shun; Liang, Ruixing; Hardy, Walter N.; Bonn, D. A.] Univ British Columbia, Dept Phys & Astron, Vancouver, BC V6T 1Z1, Canada. [Chi, Shun; Liang, Ruixing; Hardy, Walter N.; Bonn, D. A.] Univ British Columbia, Quantum Matter Inst, Vancouver, BC V6T 1Z4, Canada. [Hirschfeld, P. J.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA. RP Kreisel, A (reprint author), Univ Copenhagen, Niels Bohr Inst, Univ Pk 5, DK-2100 Copenhagen, Denmark.; Kreisel, A (reprint author), Univ Leipzig, Inst Theoret Phys, D-04103 Leipzig, Germany. RI Zhou, Haibiao/C-1390-2017; Wahl, Peter/F-9337-2014; Andersen, Brian /M-4671-2014 OI Zhou, Haibiao/0000-0001-9773-7719; Wahl, Peter/0000-0002-8635-1519; Andersen, Brian /0000-0002-9786-7553 FU Lundbeckfond fellowship [A9318]; MPG-UBC center; EPSRC [EP/I031014/1]; NSF-DMR Grant [1407502]; U.S. Department of Energy [DE-AC05-00OR22725]; National Natural Science Foundation of China [11674220, 11447601]; Ministry of Science and Technology [2016YFA0300500, 2016YFA0300501] FX The authors acknowledge useful discussions with C. Hess, Y. Wang, and D. Guterding. A.K. and B.M.A. acknowledge support from a Lundbeckfond fellowship (Grant No. A9318). S.C., D.B.,and P.W. acknowledge funding from the MPG-UBC center. P.W. acknowledges financial support from EPSRC (Grant No. EP/I031014/1). P.J.H. was supported by NSF-DMR Grant No. 1407502. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. This paper has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. W.K. acknowledges support from National Natural Science Foundation of China, No. 11674220 and 11447601, and Ministry of Science and Technology, No. 2016YFA0300500 and No. 2016YFA0300501. Underpinning data can be obtained at http://dx.doi.org/10.17630/ced13c7fc9b6-479c-9668-e3d6c86775bc. NR 46 TC 1 Z9 1 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 DEC 27 PY 2016 VL 94 IS 22 AR 224518 DI 10.1103/PhysRevB.94.224518 PG 13 WC Physics, Condensed Matter SC Physics GA EG4IH UT WOS:000391006700006 ER PT J AU Li, C Shen, X Yang, YR Bai, YH Yuan, ZS Su, D Li, AD Zhang, ST Wang, P Bellaiche, L Wu, D AF Li, Chen Shen, Xuan Yang, Yurong Bai, Yuhang Yuan, Zhoushen Su, Dong Li, Aidong Zhang, Shantao Wang, Peng Bellaiche, Laurent Wu, Di TI Chemical strain-dependent two-dimensional transport at RAlO3/SrTiO3 interfaces (R = La, Nd, Sm, and Gd) SO PHYSICAL REVIEW B LA English DT Article ID ELECTRON-GAS; LAALO3/SRTIO3 HETEROINTERFACE; OXIDE INTERFACES; SURFACE; SUPERCONDUCTIVITY; HETEROSTRUCTURES; FERROMAGNETISM; COEXISTENCE; MODULATION; CREATION AB Perovskite RAlO3 (R = La, Nd, Sm, and Gd) films have been deposited epitaxially on (001) TiO2-terminated SrTiO3 substrates. It is observed that the two-dimensional transport characteristics at the RAlO3/SrTiO3 interfaces are very sensitive to the species of rare-earth element, that is to chemical strain. Although electron energy loss spectroscopy measurements show that electron transfer occurs in all the four polar/nonpolar heterostructures, the amount of electrons transferred across SmAlO3/SrTiO3 and GdAlO3/SrTiO3 interfaces are much less than those across LaAlO3/SrTiO3 and NdAlO3/SrTiO3 interfaces. First-principles calculations reveal the competition between ionic polarization and electronic polarization in the polar layers in compensating the build-in polarization due to the polar discontinuity at the interface. In particular, a large ionic polarization is found in SmAlO3/SrTiO3 and GdAlO3/SrTiO3 systems (which experience the largest tensile epitaxial strain), hence reducing the amount of electrons transferred. C1 [Li, Chen; Shen, Xuan; Bai, Yuhang; Yuan, Zhoushen; Li, Aidong; Zhang, Shantao; Wang, Peng; Wu, Di] Nanjing Univ, Coll Engn & Appl Sci, Dept Mat Sci & Engn, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Li, Chen; Shen, Xuan; Bai, Yuhang; Yuan, Zhoushen; Li, Aidong; Zhang, Shantao; Wang, Peng; Wu, Di] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Yang, Yurong; Bellaiche, Laurent] Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA. [Yang, Yurong; Bellaiche, Laurent] Univ Arkansas, Inst Nanosci & Engn, Fayetteville, AR 72701 USA. [Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Yang, YR (reprint author), Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA.; Yang, YR (reprint author), Univ Arkansas, Inst Nanosci & Engn, Fayetteville, AR 72701 USA. EM yyrwater@uark.edu; diwu@nju.edu.cn RI Su, Dong/A-8233-2013; Wu, Di/B-1147-2008 OI Su, Dong/0000-0002-1921-6683; Wu, Di/0000-0003-3619-1411 FU State Key Program for Basic Research of China [2015CB921203]; Natural Science Foundation of China [11374139, U1431112]; ONR Grant [N00014-12-1-1034]; NSF [0722625, 0959124, 0918970]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0012704]; DoD FX This work was sponsored by State Key Program for Basic Research of China (2015CB921203), Natural Science Foundation of China (11374139 and U1431112). Y.Y. and L.B. thank ONR Grant N00014-12-1-1034. We also acknowledge a challenge and a DURIP grants from DoD allowing us the access of supercomputers and clusters, respectively. Some computations were also made possible thanks to the MRI grant 0722625, MRI-R2 grant 0959124, and CI-TRAIN grant 0918970 from NSF. Electron Microscopy work carried out at the Center for Functional Nanomaterials and National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704. Shanghai Synchrotron Radiation Facility (China) is acknowledged for providing the beam time and technical assistance for XRD. NR 50 TC 0 Z9 0 U1 16 U2 16 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 DEC 27 PY 2016 VL 94 IS 24 AR 241116 DI 10.1103/PhysRevB.94.241116 PG 7 WC Physics, Condensed Matter SC Physics GA EG4KK UT WOS:000391012400002 ER PT J AU Bramante, J Fox, PJ Kribs, GD Martin, A AF Bramante, Joseph Fox, Patrick J. Kribs, Graham D. Martin, Adam TI Inelastic frontier: Discovering dark matter at high recoil energy SO PHYSICAL REVIEW D LA English DT Article ID NEUTRALINO AB There exist well-motivated models of particle dark matter which predominantly scatter inelastically off nuclei in direct detection experiments. This inelastic transition causes the dark matter to upscatter in terrestrial experiments into an excited state up to 550 keV heavier than the dark matter itself. An inelastic transition of this size is highly suppressed by both kinematics and nuclear form factors. In this paper, we extend previous studies of inelastic dark matter to determine the present bounds on the scattering cross section and the prospects for improvements in sensitivity. Three scenarios provide illustrative examples: nearly pure Higgsino supersymmetric dark matter, magnetic inelastic dark matter, and inelastic models with dark photon exchange. We determine the elastic scattering rate (through loop diagrams involving the heavy state) as well as verify that exothermic transitions are negligible (in the parameter space we consider). Presently, the strongest bounds on the cross section are from xenon at LUX-PandaX (when the mass splitting delta less than or similar to 160 keV), iodine at PICO (when 160 less than or similar to delta less than or similar to 300 keV), and tungsten at CRESST (when delta greater than or similar to 300 keV). Amusingly, once delta greater than or similar to 200 keV, weak scale (and larger) dark matter-nucleon scattering cross sections are allowed. The relative competitiveness of these diverse experiments is governed by the upper bound on the recoil energies employed by each experiment, as well as strong sensitivity to the mass of the heaviest element in the detector. Several implications, including sizable recoil energy-dependent annual modulation and improvements for future experiments, are discussed. We show that the xenon experiments can improve on the PICO results, if they were to analyze their existing data over a larger range of recoil energies, i.e., 20-500 keV Intriguingly, CRESST has reported several events in the recoil energy range 45-100 keV that, if interpreted as dark matter scattering, is compatible with delta similar to 200 keV and an approximately weak scale cross section. Future data from PICO and CRESST can test this speculation, while xenon experiments could verify or refute this upon analyzing their higher energy recoil data. C1 [Bramante, Joseph; Martin, Adam] Univ Notre Dame, Dept Phys, 225 Nieuwland Hall, Notre Dame, IN 46556 USA. [Fox, Patrick J.] Fermilab Natl Accelerator Lab, Dept Theoret Phys, Batavia, IL 60510 USA. [Kribs, Graham D.] Univ Oregon, Dept Phys, Eugene, OR 97403 USA. RP Bramante, J (reprint author), Univ Notre Dame, Dept Phys, 225 Nieuwland Hall, Notre Dame, IN 46556 USA. FU Alexander von Humboldt Foundation; U.S. Department of Energy [DE-SC0011640]; National Science Foundation [PHY-1417118]; United States Department of Energy [DE-AC02-07CH11359] FX We thank P. Agrawal, Y. Bai, B. Batell, S. Chang, E. Dahl, A. Delgado, O. Harris, K. Howe, C. Newby, T. Roy, and P. Sorensen for useful discussions. We are also extremely grateful to A. Fitzpatrick and W. Haxton for clarifications of Ref. [54] and for providing us with the latest set of response functions. J. B. thanks Los Alamos National Laboratory (LANL) and the Center for Theoretical Underground Physics (CETUP) for hospitality while this work was completed. P. J. F., G. D. K., and A. M. are grateful to the Mainz Institute for Theoretical Physics (MITP) for its hospitality and its partial support during the completion of this work. P. J. F. thanks the Alexander von Humboldt Foundation for support during the completion of this work. The work of G. D. K. was supported in part by the U.S. Department of Energy under Grant No. DE-SC0011640. The work of A. M. was partially supported by the National Science Foundation under Grant No. PHY-1417118. Fermilab is operated by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. NR 73 TC 1 Z9 1 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 DEC 27 PY 2016 VL 94 IS 11 AR 115026 DI 10.1103/PhysRevD.94.115026 PG 19 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LS UT WOS:000391016400011 ER PT J AU Hattori, K Satow, D AF Hattori, Koichi Satow, Daisuke TI Electrical conductivity of quark-gluon plasma in strong magnetic fields SO PHYSICAL REVIEW D LA English DT Article ID HEAVY-ION COLLISIONS; TEMPERATURE; EXCITATIONS; EVENT AB We compute the electrical conductivity of quark-gluon plasma in a strong magnetic field B with quantum field theory at finite temperature using the lowest Landau level approximation. We provide the one-loop result arising from 1-to-2 scattering processes of which the kinematics are satisfied by the (1 + 1)-dimensional fermion dispersion relation. Because of the chirality conservation, the conductivity diverges in the massless limit and is sensitive to the value of the current quark mass. As a result, we find that the conductivity along the direction of the magnetic field is quite large compared with the value at B = 0, mainly because of the small value of the current quark mass. We show that the resummation of the ladder diagrams for the current-current correlator gives rise to only subleading contributions beyond the leading-log order and thus verify our one-loop result at the leading-log accuracy. We also discuss possible implications for the relativistic heavy-ion collisions. C1 [Hattori, Koichi] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China. [Hattori, Koichi] Fudan Univ, Ctr Particle Phys & Field Theory, Shanghai 200433, Peoples R China. [Hattori, Koichi] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Satow, Daisuke] Goethe Univ Frankfurt, Inst Theoret Phys, Max von Laue Str 1, D-60438 Frankfurt, Germany. RP Hattori, K (reprint author), Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China.; Hattori, K (reprint author), Fudan Univ, Ctr Particle Phys & Field Theory, Shanghai 200433, Peoples R China.; Hattori, K (reprint author), Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. EM koichi.hattori@riken.jp; dsato@th.physik.uni-frankfurt.de FU Alexander von Humboldt Foundation; China Postdoctoral Science Foundation [2016M590312]; Japan Society for the Promotion of Science [25287066]; RIKEN-BNL Research Center FX D. S. thanks Dirk Rischke and Shi Pu for fruitful discussion. We thank Moritz Greif for providing us with the numerical data for the conductivity evaluated with BAMPS. D. S. is supported by the Alexander von Humboldt Foundation. K. H. is supported by China Postdoctoral Science Foundation under Grant No. 2016M590312 and, at the early stage of this work, by Japan Society for the Promotion of Science Grants-in-Aid, Grant No. 25287066. K. H. is also grateful for support from RIKEN-BNL Research Center. NR 59 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 DEC 27 PY 2016 VL 94 IS 11 AR 114032 DI 10.1103/PhysRevD.94.114032 PG 16 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LS UT WOS:000391016400005 ER PT J AU Ma, YQ Vogt, R AF Ma, Yan-Qing Vogt, Ramona TI Quarkonium production in an improved color evaporation model SO PHYSICAL REVIEW D LA English DT Article ID HADRONIC PRODUCTION; HEAVY QUARKONIUM; PP COLLISIONS; HADROPRODUCTION; FLAVORS; MESON; TEV AB We propose an improved version of the color evaporation model to describe heavy quarkonium production. In contrast to the traditional color evaporation model, we impose the constraint that the invariant mass of the intermediate heavy quark-antiquark pair be larger than the mass of produced quarkonium. We also introduce a momentum shift between the heavy quark-antiquark pair and the quarkonium. Numerical calculations show that our model can describe the charmonium yields as well as the ratio of psi' over J/psi better than the traditional color evaporation model. C1 [Ma, Yan-Qing] Peking Univ, Sch Phys, Beijing 100871, Peoples R China. [Ma, Yan-Qing] Peking Univ, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China. [Ma, Yan-Qing] Peking Univ, Ctr High Energy Phys, Beijing 100871, Peoples R China. [Ma, Yan-Qing] Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China. [Vogt, Ramona] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA. [Vogt, Ramona] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA. RP Ma, YQ (reprint author), Peking Univ, Sch Phys, Beijing 100871, Peoples R China.; Ma, YQ (reprint author), Peking Univ, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China.; Ma, YQ (reprint author), Peking Univ, Ctr High Energy Phys, Beijing 100871, Peoples R China.; Ma, YQ (reprint author), Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China. EM yqma@pku.edu.cn; rlvogt@lbl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; U.S. Department of Energy, Office of Science, Office of Nuclear Physics (Nuclear Theory) [DE-SC-0004014] FX We thank Kuang-Ta Chao, Raju Venugopalan and Hong-Fei Zhang for useful discussions. The work of R. V. was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344 and supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics (Nuclear Theory) under Contract No. DE-SC-0004014. NR 29 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 27 PY 2016 VL 94 IS 11 AR 114029 DI 10.1103/PhysRevD.94.114029 PG 6 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LS UT WOS:000391016400002 ER PT J AU Ben Guerrero, E Soria, M Salvador, R Ceja-Navarro, JA Campos, E Brodie, EL Talia, P AF Ben Guerrero, Emiliano Soria, Marcelo Salvador, Ricardo Ceja-Navarro, Javier A. Campos, Eleonora Brodie, Eoin L. Talia, Paola TI Effect of Different Lignocellulosic Diets on Bacterial Microbiota and Hydrolytic Enzyme Activities in the Gut of the Cotton Boll Weevil (Anthonomus grandis) SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE Anthonomus grandis; gut microbiota; 16S rRNA gene; illumina amplicon sequencing; hydrolytic activities; lignocellulosic feedstocks ID CELLULASE-PRODUCING BACTERIA; COMMUNITY STRUCTURE; COLEOPTERA-CURCULIONIDAE; CELLULOMONAS-FLAVIGENA; CDNA CLONING; CELLULOLYTIC BACTERIA; DEGRADING BACTERIA; APRIONA-GERMARI; EXPRESSION; DIVERSITY AB Cotton boll weevils, Anthonomus grandis, are omnivorous coleopteran that can feed on diets with different compositions, including recalcitrant lignocellulosic materials. We characterized the changes in the prokaryotic community structure and the hydrolytic activities of A. grandis larvae fed on different lignocellulosic diets. A. grandis larvae were fed on three different artificial diets: cottonseed meal (CM), Napier grass (NG) and corn stover (CS). Total DNA was extracted from the gut samples for amplification and sequencing of the V3-V4 hypervariable region of the 16S rRNA gene. Proteobacteria and Firmicutes dominated the gut microbiota followed by Actinobacteria, Spirochaetes and a small number of unclassified phyla in CM and NG microbiomes. In the CS feeding group, members of Spirochaetes were the most prevalent, followed by Proteobacteria and Firmicutes. BrayCurtis distances showed that the samples from the CS community were clearly separated from those samples of the CM and NG diets. Gut extracts from all three diets exhibited endoglucanase, xylanase, beta-glucosidase and pectinase activities. These activities were significantly affected by pH and temperature across different diets. We observed that the larvae reared on a CM showed significantly higher activities than larvae reared on NG and CS. We demonstrated that the intestinal bacterial community structure varies depending on diet composition. Diets with more variable and complex compositions, such as CS, showed higher bacterial diversity and richness than the two other diets. In spite of the detected changes in composition and diversity, we identified a core microbiome shared between the three different lignocellulosic diets. These results suggest that feeding with diets of different lignocellulosic composition could be a viable strategy to discover variants of hemicellulose and cellulose breakdown systems. C1 [Ben Guerrero, Emiliano; Campos, Eleonora; Talia, Paola] Inst Nacl Technol Agr Castelar, Ctr Natl Invest Agr, Ctr Invest Ciencias Vet & Agron, Inst Biotechnol, Hurlingham, Argentina. [Soria, Marcelo] Univ Buenos Aires, Fac Agron, Inst Invest Biociencias Agr & Ambientales, Catedra Microbiol Agr,CONICET, Buenos Aires, DF, Argentina. [Salvador, Ricardo] Inst Nacl Technol Agr Castelar, Ctr Nacl Invest Agr, Ctr Invest Ciencias Vet & Agron, Inst Microbiol & Zool Agr, Hurlingham, Argentina. [Ceja-Navarro, Javier A.; Brodie, Eoin L.] Lawrence Berkeley Natl Lab, Earth & Environm Sci, Berkeley, CA USA. [Campos, Eleonora; Talia, Paola] Consejo Nacl Invest Cient & Tecn, Buenos Aires, DF, Argentina. RP Talia, P (reprint author), Inst Nacl Technol Agr Castelar, Ctr Natl Invest Agr, Ctr Invest Ciencias Vet & Agron, Inst Biotechnol, Hurlingham, Argentina.; Talia, P (reprint author), Consejo Nacl Invest Cient & Tecn, Buenos Aires, DF, Argentina. EM talia.paola@inta.gob.ar RI Ceja-Navarro, Javier/A-1731-2013 OI Ceja-Navarro, Javier/0000-0002-2954-3477 FU Instituto Nacional de Tecnologia Agropecuaria (INTA) [PNAIyAV-1130034]; Agencia Nacional de Promocion Cientifica y Tecnologica (ANPCyT) Proyecto de Investigacion Cientifica y Tecnologica (PICT), (Argentina) [1454] FX This work was supported by grants from the Instituto Nacional de Tecnologia Agropecuaria (INTA) (PNAIyAV-1130034), Agencia Nacional de Promocion Cientifica y Tecnologica (ANPCyT) Proyecto de Investigacion Cientifica y Tecnologica (PICT) 2013 No. 1454 (Argentina). NR 98 TC 0 Z9 0 U1 7 U2 7 PU FRONTIERS MEDIA SA PI LAUSANNE PA PO BOX 110, EPFL INNOVATION PARK, BUILDING I, LAUSANNE, 1015, SWITZERLAND SN 1664-302X J9 FRONT MICROBIOL JI Front. Microbiol. PD DEC 27 PY 2016 VL 7 AR 2093 DI 10.3389/fmicb.2016.02093 PG 13 WC Microbiology SC Microbiology GA EF9QG UT WOS:000390664100002 PM 28082962 ER PT J AU Daiquigan, N Grim, CJ White, JR Hanes, DE Jarvis, KG AF Daiquigan, Ninalynn Grim, Christopher J. White, James R. Hanes, Darcy E. Jarvis, Karen G. TI Early Recovery of Salmonella from Food Using a 6-Hour Non-selective Pre-enrichment and Reformulation of Tetrathionate Broth SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE Salmonella; FDA BAM; metagenomics; 16S rRNA; selective enrichment; tetrathionate broth ID ENRICHMENT CONDITIONS; SELECTIVE ENRICHMENT; RIBOSOMAL-RNA; MEDIA; SENSITIVITY; MICROBIOME; SEQUENCES; ALIGNMENT; PRODUCTS; OUTBREAK AB Culture based methods are commonly employed to detect pathogens in food and environmental samples. These methods are time consuming and complex, requiring multiple non-selective and selective enrichment broths, and usually take at least 1 week to recover and identify pathogens. Improving pathogen detection in foods is a primary goal for regulatory agencies and industry. Salmonella detection in food relies on a series of culture steps in broth formulations optimized to resuscitate Salmonella and reduce the abundance of competitive bacteria. Examples of non-selective pre-enrichment broths used to isolate Salmonella from food include Lactose, Universal Pre-enrichment, BPW, and Trypticase Soy broths. Tetrathionate (TT) and Rappaport-Vassiliadis (RV) broths are employed after a 24-h non-selective enrichment to select for Salmonella and hamper the growth of competitive bacteria. In this study, we tested a new formulation of TT broth that lacks brilliant green dye and has lower levels of TT . We employed this TT broth formulation in conjunction with a 6-h non-selective pre-enrichment period and determined that Salmonella recovery was possible one day earlier than standard food culture methods. We tested the shortened culture method in different non-selective enrichment broths, enumerated Salmonella in the non-selective enrichments, and used 16S rRNA gene sequencing to determine the proportional abundances of Salmonella in the TT and RV selective enrichments. Together these data revealed that a 6-h non-selective pre-enrichment reduces the levels of competitive bacteria inoculated into the selective TT and RV broths, enabling the recovery of Salmonella 1 day earlier than standard culture enrichment methods. C1 [Daiquigan, Ninalynn; Grim, Christopher J.; Hanes, Darcy E.; Jarvis, Karen G.] US FDA, Off Appl Res & Safety Assessment, Ctr Food Safety & Appl Nutr, Laurel, MD 20740 USA. [Daiquigan, Ninalynn] Oak Ridge Inst Sci & Technol, Oak Ridge, TN USA. [White, James R.] Resphera Biosci, Baltimore, MD USA. RP Jarvis, KG (reprint author), US FDA, Off Appl Res & Safety Assessment, Ctr Food Safety & Appl Nutr, Laurel, MD 20740 USA. EM karen.jarvis@fda.hhs.gov FU United States Food and Drug Administration; Oak Ridge Institute for Science and Education FX The work was funded by the United States Food and Drug Administration and the Oak Ridge Institute for Science and Education. NR 49 TC 0 Z9 0 U1 10 U2 10 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 DEC 27 PY 2016 VL 7 AR 2103 DI 10.3389/fmicb.2016.02103 PG 12 WC Microbiology SC Microbiology GA EF9QL UT WOS:000390664600001 ER PT J AU Xu, YT Petrik, NG Smith, S Kay, BD Kimmel, GA AF Xu, Yuntao Petrik, Nikolay G. Smith, Scott Kay, Bruce D. Kimmel, Greg A. TI Growth rate of crystalline ice and the diffusivity of supercooled water from 126 to 262 K SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE supercooled water; self-diffusion; crystallization kinetics; dynamic crossover ID AMORPHOUS SOLID WATER; LIQUID-LIQUID TRANSITION; STOKES-EINSTEIN RELATION; SELF-DIFFUSION; TEMPERATURE-DEPENDENCE; GLASS-TRANSITION; MOLECULAR-BEAMS; LIMITED GROWTH; NO CRITICALITY; WIDOM LINE AB Understanding deeply supercooled water is key to unraveling many of water's anomalous properties. However, developing this understanding has proven difficult due to rapid and uncontrolled crystallization. Using a pulsed-laser-heating technique, we measure the growth rate of crystalline ice, G(T), for 180 K < T < 262 K, that is, deep within water's "no man's land" in ultrahigh-vacuum conditions. Isothermal measurements of G(T) are also made for 126 K <= T <= 151 K. The self-diffusion of supercooled liquid water, D(T), is obtained from G(T) using the Wilson-Frenkel model of crystal growth. For T > 237 K and P similar to 10(-8) Pa, G(T) and D(T) have super-Arrhenius ("fragile") temperature dependences, but both cross over to Arrhenius ("strong") behavior with a large activation energy in no man's land. The fact that G(T) and D(T) are smoothly varying rules out the hypothesis that liquid water's properties have a singularity at or near 228 K at ambient pressures. However, the results are consistent with a previous prediction for D(T) that assumed no thermodynamic transitions occur in no man's land. C1 [Xu, Yuntao; Petrik, Nikolay G.; Smith, Scott; Kay, Bruce D.; Kimmel, Greg A.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Div Phys Sci, Chem Phys & Anal, Richland, WA 99352 USA. RP Kay, BD; Kimmel, GA (reprint author), Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Div Phys Sci, Chem Phys & Anal, Richland, WA 99352 USA. EM bruce.kay@pnnl.gov; gregory.kimmel@pnnl.gov RI Xu, Yuntao/G-1896-2015; Petrik, Nikolay/G-3267-2015; OI Petrik, Nikolay/0000-0001-7129-0752; Kimmel, Greg/0000-0003-4447-2440 FU US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; Department of Energy's Office of Biological and Environmental Research FX This work 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 Department of Energy by Battelle. The research was performed using 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. NR 82 TC 2 Z9 2 U1 32 U2 32 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 DEC 27 PY 2016 VL 113 IS 52 BP 14921 EP 14925 DI 10.1073/pnas.1611395114 PG 5 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG5NL UT WOS:000391090800027 PM 27956609 ER PT J AU Mills, JH Sheffler, W Ener, ME Almhjell, PJ Oberdorfer, G Pereira, JH Parmeggiani, F Sankaran, B Zwart, PH Baker, D AF Mills, Jeremy H. Sheffler, William Ener, Maraia E. Almhjell, Patrick J. Oberdorfer, Gustav Pereira, Jose Henrique Parmeggiani, Fabio Sankaran, Banumathi Zwart, Peter H. Baker, David TI Computational design of a homotrimeric metalloprotein with a trisbipyridyl core SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE computational protein design; noncanonical amino acids; metalloproteins; protein self-assembly ID AMINO-ACID; BUNDLE PROTEIN; COMPLEXES; PHENIX; REFINEMENT; SOFTWARE; IRON(II); LIGAND AB Metal-chelating heteroaryl small molecules have found widespread use as building blocks for coordination-driven, self-assembling nanostructures. The metal-chelating noncanonical amino acid (2,2'-bipyridin-5yl) alanine (Bpy-ala) could, in principle, be used to nucleate specific metalloprotein assemblies if introduced into proteins such that one assembly had much lower free energy than all alternatives. Here we describe the use of the Rosetta computational methodology to design a self-assembling homotrimeric protein with [Fe (Bpy-ala)(3)](2+) complexes at the interface between monomers. X-ray crystallographic analysis of the homotrimer showed that the design process had near-atomic-level accuracy: The all-atom rmsd between the design model and crystal structure for the residues at the protein interface is similar to 1.4 angstrom. These results demonstrate that computational protein design together with genetically encoded noncanonical amino acids can be used to drive formation of precisely specified metal-mediated protein assemblies that could find use in a wide range of photophysical applications. C1 [Mills, Jeremy H.; Sheffler, William; Ener, Maraia E.; Oberdorfer, Gustav; Parmeggiani, Fabio; Baker, David] Univ Washington, Dept Biochem, Seattle, WA 98195 USA. [Mills, Jeremy H.; Sheffler, William; Ener, Maraia E.; Oberdorfer, Gustav; Parmeggiani, Fabio; Baker, David] Univ Washington, Inst Prot Design, Seattle, WA 98195 USA. [Mills, Jeremy H.; Almhjell, Patrick J.] Arizona State Univ, Sch Mol Sci, Tempe, AZ 85281 USA. [Mills, Jeremy H.; Almhjell, Patrick J.] Arizona State Univ, Biodesign Ctr Mol Design & Biomimet, Tempe, AZ 85281 USA. [Ener, Maraia E.] Univ Washington, Dept Chem, Seattle, WA 98195 USA. [Pereira, Jose Henrique] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Sankaran, Banumathi; Zwart, Peter H.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging, Berkeley Ctr Struct Biol, Berkeley, CA 94720 USA. [Baker, David] Univ Washington, Howard Hughes Med Inst, Seattle, WA 98195 USA. RP Baker, D (reprint author), Univ Washington, Howard Hughes Med Inst, Seattle, WA 98195 USA. EM dabaker@uw.edu RI Parmeggiani, Fabio/B-9344-2016 OI Parmeggiani, Fabio/0000-0001-8548-1090 FU Office of Naval Research DURIP Grant [N00014-14-1-0757]; 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]; National Institute of General Medical Science of the National Institutes of Health [F32GM099210]; Defense Threat Reduction Agency [HDTRA1-11-1-0041]; ACS Irving S. Sigal Postdoctoral Fellowship; Swiss National Science Foundation [PBZHP3-125470, LT000070/2009]; Marie Curie International Outgoing Fellowship (ASR-CompEnzDes FP7-People-IOF) [332094] FX We thank Peter Schultz for the generous gift of the pEVOL-BpyRS plasmid; Neil P. King for helpful discussions; Prof. Cody Schlenker (Office of Naval Research DURIP Grant N00014-14-1-0757) for access to the ultrafast TA laser system; Tim Pollock for experimental assistance; and Gwyneth Gordon and Trevor Martin for assistance with ICP-MS analysis. 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 Contract DE-AC02-05CH11231. J.H.M. was supported by the National Institute of General Medical Science of the National Institutes of Health Award F32GM099210. D.B. and J.H.M. were supported by Defense Threat Reduction Agency Award HDTRA1-11-1-0041. M.E.E. was supported by the ACS Irving S. Sigal Postdoctoral Fellowship. F.P. was the recipient of Swiss National Science Foundation Postdoc Fellowship PBZHP3-125470 and Human Frontier Science Program Long-Term Fellowship LT000070/2009-L. G. O. is a Marie Curie International Outgoing Fellowship fellow (332094 ASR-CompEnzDes FP7-People-2012-IOF). NR 33 TC 0 Z9 0 U1 5 U2 5 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 DEC 27 PY 2016 VL 113 IS 52 BP 15012 EP 15017 DI 10.1073/pnas.1600188113 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG5NL UT WOS:000391090800043 PM 27940918 ER PT J AU Lastovetsky, OA Gaspar, ML Mondo, SJ LaButti, KM Sandor, L Grigoriev, IV Henry, SA Pawlowska, TE AF Lastovetsky, Olga A. Gaspar, Maria L. Mondo, Stephen J. LaButti, Kurt M. Sandor, Laura Grigoriev, Igor V. Henry, Susan A. Pawlowska, Teresa E. TI Lipid metabolic changes in an early divergent fungus govern the establishment of a mutualistic symbiosis with endobacteria SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE mutualism evolution; antagonism; Mucoromycotina; oleaginous fungi; Rhizopus-Burkholderia symbiosis ID YEAST SACCHAROMYCES-CEREVISIAE; DIACYLGLYCEROL KINASE; PHOSPHOLIPASE-D; PHOSPHATIDYLETHANOLAMINE; MEMBRANE; IDENTIFICATION; ACTIVATION; PHYLOGENY; BACTERIA; HOST AB The recent accumulation of newly discovered fungal-bacterial mutualisms challenges the paradigm that fungi and bacteria are natural antagonists. To understand the mechanisms that govern the establishment and maintenance over evolutionary time of mutualisms between fungi and bacteria, we studied a symbiosis of the fungus Rhizopus microsporus (Mucoromycotina) and its Burkholderia endobacteria. We found that nonhost R. microsporus, as well as other mucoralean fungi, interact antagonistically with endobacteria derived from the host and are not invaded by them. Comparison of gene expression profiles of host and nonhost fungi during interaction with endobacteria revealed dramatic changes in expression of lipid metabolic genes in the host. Analysis of the host lipidome confirmed that symbiosis establishment was accompanied by specific changes in the fungal lipid profile. Diacylglycerol kinase (DGK) activity was important for these lipid metabolic changes, as its inhibition altered the fungal lipid profile and caused a shift in the host-bacterial interaction into an antagonism. We conclude that adjustments in host lipid metabolism during symbiosis establishment, mediated by DGKs, are required for the mutualistic outcome of the Rhizopus-Burkholderia symbiosis. In addition, the neutral and phospholipid profiles of R. microsporus provide important insights into lipid metabolism in an understudied group of oleaginous Mucoromycotina. Lastly, our study revealed that the DGKs involved in the symbiosis form a previously uncharacterized clade of DGK domain proteins. C1 [Lastovetsky, Olga A.] Cornell Univ, Grad Field Microbiol, Ithaca, NY 14853 USA. [Gaspar, Maria L.; Henry, Susan A.] Cornell Univ, Dept Mol Biol & Genet, Ithaca, NY 14853 USA. [Mondo, Stephen J.; LaButti, Kurt M.; Sandor, Laura; Grigoriev, Igor V.] US DOE, Joint Genome Inst, Walnut Creek, CA 94598 USA. [Pawlowska, Teresa E.] Cornell Univ, Sch Integrat Plant Sci Plant Pathol & Plant Micro, Ithaca, NY 14853 USA. RP Pawlowska, TE (reprint author), Cornell Univ, Sch Integrat Plant Sci Plant Pathol & Plant Micro, Ithaca, NY 14853 USA. EM tep8@cornell.edu FU National Science Foundation [IOS-1261004]; NIH [GM19629]; US Department of Energy (DOE) Joint Genome Institute (JGI) Community Sequencing Project [1450]; Office of Science of the DOE [DE-AC02-05CH11231] FX We thank N. Schwardt for assistance with cocultivation of M. circinelloides with bacteria; Q. Sun for advice on RNA-seq analyses; F. Vermeylen for help with statistical analyses; A. Collmer and J. Worley for the gift of the pBS46:YFP plasmid; and A. Griganskyi and T. James for permission to analyze unpublished genomes of Backusella circina Jena Microbial Resource Collection (FSU) 941, Lichtheimia hyalospora FSU 10163, Linderina pennispora ATCC 12442, and Martensiomyces pterosporus CBS 209.56. This work was supported by National Science Foundation Grant IOS-1261004 (to T.E.P.) and NIH Grant GM19629 (to S.A.H.). Genomes of R. microsporus ATCC 52814 and ATCC 11559 were sequenced within the framework of the US Department of Energy (DOE) Joint Genome Institute (JGI) Community Sequencing Project Proposal ID 1450. The work conducted by the DOE JGI was supported by the Office of Science of the DOE under Contract DE-AC02-05CH11231. NR 34 TC 0 Z9 0 U1 8 U2 8 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 DEC 27 PY 2016 VL 113 IS 52 BP 15102 EP 15107 DI 10.1073/pnas.1615148113 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG5NL UT WOS:000391090800058 PM 27956601 ER PT J AU Alessi, DA Rosso, PA Nguyen, HT Aasen, MD Britten, JA Haefner, C AF Alessi, David A. Rosso, Paul A. Nguyen, Hoang T. Aasen, Michael D. Britten, Jerald A. Haefner, Constantin TI Active cooling of pulse compression diffraction gratings for high energy, high average power ultrafast lasers SO OPTICS EXPRESS LA English DT Article ID SYSTEMS AB Laser energy absorption and subsequent heat removal from diffraction gratings in chirped pulse compressors poses a significant challenge in high repetition rate, high peak power laser development. In order to understand the average power limitations, we have modeled the time-resolved thermo-mechanical properties of current and advanced diffraction gratings. We have also developed and demonstrated a technique of actively cooling Petawatt scale, gold compressor gratings to operate at 600W of average power-a 15x increase over the highest average power petawatt laser currently in operation. Combining this technique with low absorption multilayer dielectric gratings developed in our group would enable pulse compressors for petawatt peak power lasers operating at average powers well above 40kW. C1 [Alessi, David A.; Rosso, Paul A.; Nguyen, Hoang T.; Aasen, Michael D.; Britten, Jerald A.; Haefner, Constantin] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Alessi, DA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM alessi2@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 15 TC 0 Z9 0 U1 3 U2 3 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 1094-4087 J9 OPT EXPRESS JI Opt. Express PD DEC 26 PY 2016 VL 24 IS 26 BP 30015 EP 30023 DI 10.1364/OE.24.030015 PG 9 WC Optics SC Optics GA EG1RE UT WOS:000390809100074 PM 28059386 ER PT J AU Kadlec, EA Olson, BV Goldflam, MD Kim, JK Klem, JF Hawkins, SD Coon, WT Cavaliere, MA Tauke-Pedretti, A Fortune, TR Harris, CT Shaner, EA AF Kadlec, E. A. Olson, B. V. Goldflam, M. D. Kim, J. K. Klem, J. F. Hawkins, S. D. Coon, W. T. Cavaliere, M. A. Tauke-Pedretti, A. Fortune, T. R. Harris, C. T. Shaner, E. A. TI Effects of electron doping level on minority carrier lifetimes in n-type mid-wave infrared InAs/InAs1-xSbx type-II superlattices SO APPLIED PHYSICS LETTERS LA English DT Article ID PERFORMANCE; HGCDTE AB The minority carrier lifetime (tau(MC)) and equilibrium electron concentration (i.e., the doping level, n(0)) are both important values that directly determine diffusion current in infrared photodetectors utilizing n-type absorbing regions. Here, time-resolved microwave reflectance measurements are used to non-destructively measure both of these values in mid-wave infrared InAs/InAs1-xSbx type-II superlattices with varying n-type doping levels between 2 x 10(14) cm(-3) and 2 x 10(16) cm(-3). The measured data are analyzed using carrier recombination theory to determine the doping level ranges where Shockley-Read-Hall (SRH), radiative, and Auger recombination limit tau(MC). The optimal doping level, which minimizes dark current, is experimentally determined and corresponds to the electron density at which tau(MC) switches from SRH limited to Auger limited behavior. A comparison of two InAs/InAs1-xSbx photodetectors of different equilibrium electron densities demonstrates a decrease in dark current for a doping level near the optimal n(0)tau(MC) product. Published by AIP Publishing. C1 [Kadlec, E. A.; Olson, B. V.; Goldflam, M. D.; Kim, J. K.; Klem, J. F.; Hawkins, S. D.; Coon, W. T.; Cavaliere, M. A.; Tauke-Pedretti, A.; Fortune, T. R.; Harris, C. T.; Shaner, E. A.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Kadlec, EA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM eakadle@sandia.gov OI Olson, Benjamin/0000-0003-1421-2541 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX Sandia National Laboratories is a multi- program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 23 TC 0 Z9 0 U1 3 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD DEC 26 PY 2016 VL 109 IS 26 AR 261105 DI 10.1063/1.4973352 PG 5 WC Physics, Applied SC Physics GA EI9ND UT WOS:000392834000005 ER PT J AU Park, K Kang, S Ravindran, S Min, JW Hwang, HY Jho, YD Lee, YT AF Park, Kwangwook Kang, Seokjin Ravindran, Sooraj Min, Jung-Wook Hwang, Hyeong-Yong Jho, Young-Dahl Lee, Yong Tak TI Robust optical properties of sandwiched lateral composition modulation GaInP structure grown by molecular beam epitaxy SO APPLIED PHYSICS LETTERS LA English DT Article ID SHORT-PERIOD SUPERLATTICES; MULTIPLE-QUANTUM WELLS; TEMPERATURE; PHOTOLUMINESCENCE; EXCITATION AB Double-hetero structure lateral composition modulated (LCM) GaInP and sandwiched LCM GaInP having the same active layer thickness were grown and their optical properties were compared. Sandwiched LCM GaInP showed robust optical properties due to periodic potential nature of the LCM structure, and the periodicity was undistorted even for thickness far beyond the critical layer thickness. A thick LCM GaInP structure with undistorted potential that could preserve the properties of native LCM structure was possible by stacking thin LCM GaInP structures interspaced with strain compensating GaInP layers. The sandwiched structure could be beneficial in realizing the LCM structure embedded high efficiency solar cells. Published by AIP Publishing. C1 [Park, Kwangwook] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Kang, Seokjin; Hwang, Hyeong-Yong; Jho, Young-Dahl; Lee, Yong Tak] Gwangju Inst Sci & Technol, Sch Elect Engn & Comp Sci, Gwangju 61005, South Korea. [Ravindran, Sooraj] Indian Inst Space Sci & Technol, Dept Avion, Trivandrum 695547, Kerala, India. [Min, Jung-Wook] Gwangju Inst Sci & Technol, Dept Phys & Photon Sci, Gwangju 61005, South Korea. RP Park, K (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM kwangwook.park@nrel.gov; ytlee@gist.ac.kr OI Park, Kwangwook/0000-0002-4600-4600 FU GIST Research Institute (GRI) FX This work was supported by the GIST Research Institute (GRI) in 2016. NR 20 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 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD DEC 26 PY 2016 VL 109 IS 26 AR 262103 DI 10.1063/1.4973298 PG 5 WC Physics, Applied SC Physics GA EI9ND UT WOS:000392834000019 ER PT J AU Feuermann, M Gaudet, P Mi, HY Lewis, SE Thomas, PD AF Feuermann, Marc Gaudet, Pascale Mi, Huaiyu Lewis, Suzanna E. Thomas, Paul D. TI Large-scale inference of gene function through phylogenetic annotation of Gene Ontology terms: case study of the apoptosis and autophagy cellular processes SO DATABASE-THE JOURNAL OF BIOLOGICAL DATABASES AND CURATION LA English DT Article ID ENDOPLASMIC-RETICULUM; SELECTIVE AUTOPHAGY; MITOCHONDRIA; MITOPHAGY; MEMBRANE; PROTEINS; CONTEXT; DEATH; TREES; TOOL AB We previously reported a paradigm for large-scale phylogenomic analysis of gene families that takes advantage of the large corpus of experimentally supported Gene Ontology (GO) annotations. This 'GO Phylogenetic Annotation' approach integrates GO annotations from evolutionarily related genes across similar to 100 different organisms in the context of a gene family tree, in which curators build an explicit model of the evolution of gene functions. GO Phylogenetic Annotation models the gain and loss of functions in a gene family tree, which is used to infer the functions of uncharacterized (or incompletely characterized) gene products, even for human proteins that are relatively well studied. Here, we report our results from applying this paradigm to two well-characterized cellular processes, apoptosis and autophagy. This revealed several important observations with respect to GO annotations and how they can be used for function inference. Notably, we applied only a small fraction of the experimentally supported GO annotations to infer function in other family members. The majority of other annotations describe indirect effects, phenotypes or results from high throughput experiments. In addition, we show here how feedback from phylogenetic annotation leads to significant improvements in the PANTHER trees, the GO annotations and GO itself. Thus GO phylogenetic annotation both increases the quantity and improves the accuracy of the GO annotations provided to the research community. We expect these phylogenetically based annotations to be of broad use in gene enrichment analysis as well as other applications of GO annotations. C1 [Feuermann, Marc] Ctr Med Univ Geneva, SIB Swiss Inst Bioinformat, Swiss Prot Grp, 1 Rue Michel Servet, CH-1211 Geneva 4, Switzerland. [Gaudet, Pascale] Ctr Med Univ Geneva, SIB Swiss Inst Bioinformat, CALIPHO Grp, 1 Rue Michel Servet, CH-1211 Geneva 4, Switzerland. [Mi, Huaiyu; Thomas, Paul D.] Univ Southern Calif, Keck Sch Med, Dept Prevent Med, Div Bioinformat, Los Angeles, CA USA. [Lewis, Suzanna E.] Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA USA. RP Gaudet, P (reprint author), Ctr Med Univ Geneva, SIB Swiss Inst Bioinformat, CALIPHO Grp, 1 Rue Michel Servet, CH-1211 Geneva 4, Switzerland.; Thomas, PD (reprint author), Univ Southern Calif, Keck Sch Med, Dept Prevent Med, Div Bioinformat, Los Angeles, CA USA. EM pascale.gaudet@isb-sib.ch; pdthomas@med.usc.edu OI Feuermann, Marc/0000-0002-4187-2863 FU National Institutes of Health/National Human Genome Research Institute [HG002273] FX National Institutes of Health/National Human Genome Research Institute grant [HG002273]. NR 39 TC 0 Z9 0 U1 5 U2 5 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1758-0463 J9 DATABASE-OXFORD JI Database PD DEC 26 PY 2016 AR baw155 DI 10.1093/database/baw155 PG 11 WC Mathematical & Computational Biology SC Mathematical & Computational Biology GA EH0YV UT WOS:000391491300001 ER PT J AU Chen, J Hofmockel, KS Hobbie, EA AF Chen, Janet Hofmockel, Kirsten S. Hobbie, Erik A. TI Isotopic Analysis of Sporocarp Protein and Structural Material Improves Resolution of Fungal Carbon Sources SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE organic nitrogen use; C-13; N-15; ectomycorrhizal fungi; saprotrophic fungi; carbon uptake ID ECTOMYCORRHIZAL FUNGI; MYCORRHIZAL FUNGI; NATURAL C-13; PINE FOREST; NITROGEN; ABUNDANCE; PATTERNS; N-15; PLANTS; CO2 AB Fungal acquisition of resources is difficult to assess in the field. To determine whether fungi received carbon from recent plant photosynthate, litter or soil-derived organic (C:N bonded) nitrogen, we examined differences in delta C-13 among bulk tissue, structural carbon, and protein extracts of sporocarps of three fungal types: saprotrophic fungi, fungi with hydrophobic ectomycorrhizae, or fungi with hydrophilic ectomycorrhizae. Sporocarps were collected from experimental plots of the Duke Free-air CO2 enrichment experiment during and after CO2 enrichment. The differential C-13 labeling of ecosystem pools in CO2 enrichment experiments was tracked into fungi and provided novel insights into organic nitrogen use. Specifically, sporocarp delta C-13 as well as delta N-15 of protein and structural material indicated that fungi with hydrophobic ectomycorrhizae used soil-derived organic nitrogen sources for protein carbon, fungi with hydrophilic ectomycorrhizae used recent plant photosynthates for protein carbon and both fungal groups used photosynthates for structural carbon. Saprotrophic fungi depended on litter produced during fumigation for both protein and structural material. C1 [Chen, Janet; Hobbie, Erik A.] Univ New Hampshire, Earth Syst Res Ctr, Earth Oceans & Space, Durham, NH 03824 USA. [Chen, Janet] FAO IAEA Agr & Biotechnol Labs, Soil & Water Management & Crop Nutr Lab, Seibersdorf, Austria. [Hofmockel, Kirsten S.] Iowa State Univ, Dept Ecol Evolut & Organismal Biol, Ames, IA USA. [Hofmockel, Kirsten S.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA USA. [Hofmockel, Kirsten S.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA USA. RP Chen, J (reprint author), Univ New Hampshire, Earth Syst Res Ctr, Earth Oceans & Space, Durham, NH 03824 USA.; Chen, J (reprint author), FAO IAEA Agr & Biotechnol Labs, Soil & Water Management & Crop Nutr Lab, Seibersdorf, Austria. EM Janet.chen@unh.edu FU US National Science Foundation (NSF) [DEB-1146328]; US Department of Energy [ER65430]; Office of Science (BER), US Department of Energy [DE-FG02-95ER62083] FX This work was supported by grant DEB-1146328 from the US National Science Foundation (NSF) and grant ER65430 from the US Department of Energy. Core funding for the Duke FACE site was provided by the Office of Science (BER), US Department of Energy, grant no. DE-FG02-95ER62083. NR 36 TC 0 Z9 0 U1 6 U2 6 PU FRONTIERS MEDIA SA PI LAUSANNE PA PO BOX 110, EPFL INNOVATION PARK, BUILDING I, LAUSANNE, 1015, SWITZERLAND SN 1664-302X J9 FRONT MICROBIOL JI Front. Microbiol. PD DEC 26 PY 2016 VL 7 AR 1994 DI 10.3389/fmicb.2016.01994 PG 10 WC Microbiology SC Microbiology GA EF9OZ UT WOS:000390660800001 PM 28082951 ER PT J AU Lance, MJ Haynes, JA Pint, BA AF Lance, M. J. Haynes, J. A. Pint, B. A. TI The effects of temperature and substrate curvature on TBC lifetime and residual stress in alumina scales beneath APS YSZ SO SURFACE & COATINGS TECHNOLOGY LA English DT Article; Proceedings Paper CT 43rd International Conference on Metallurgical Coatings and Thin Films (ICMCTF) CY APR 25-29, 2016 CL San Diego, CA SP Amer Vacuum Soc, Adv Surface Engn Div DE Photo-stimulated luminescence piezospectroscopy (PLPS); Furnace cycle testing (FCT); Bond coating; Alumina scale; TBC; Directionally-solidified superalloy ID NICOCRALYHFSI BOND COATINGS; WATER-VAPOR; OXIDATION BEHAVIOR; ALLOYS; ROUGHNESS; ELEMENTS; SYSTEMS AB In order to assess the role of temperature on the lifetime of thermal barrier coatings (TBCs) and the development of residual stresses in Al2O3 scales grown under yttria-stabilized zirconia (YSZ) top coatings, two vacuum plasma sprayed (VPS) NiCoCrAIYHf bond coating (BC) compositions, with and without Si, were deposited on Hf-rich directionally-solidified (DS) 247 substrates and then coated with air plasma sprayed (APS) YSZ. Samples were thermally-cycled at temperatures ranging from 1075 to 1150 degrees C with 1-h cycles in air with 10% H2O. Photo stimulated luminescence spectroscopy (PSLS) was used to map residual stresses in the Al2O3 scale at the YSZ/BC interface from the same region at regular cycling intervals. All samples exhibited similar stress distributions after 100 1-h cycles with the exception of the YHfSi BC cycled at 1150 degrees C which had a lower average compressive stress with more delaminations. This specimen also had the shortest TBC lifetime which shows that the PSLS measurements correlate well to interfacial damage accumulation in TBCs. The presence of Si had no effect on life-time or residual stress but was found to reduce the amount of internal oxidation. The effect of sample curvature on the interfacial stress and TBC lifetime was also assessed by comparing TBC-coated rod specimens to flat buttons. Rod specimens failed much earlier than flat specimens and had lower Al2O3 residual stress. (C) 2016 Elsevier B.V. All rights reserved. C1 [Lance, M. J.; Haynes, J. A.; Pint, B. A.] Oak Ridge Natl Lab, Div Mat Sci & Technol, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Lance, MJ (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM lancem@ornl.gov NR 22 TC 0 Z9 0 U1 16 U2 16 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0257-8972 J9 SURF COAT TECH JI Surf. Coat. Technol. PD DEC 25 PY 2016 VL 308 BP 19 EP 23 DI 10.1016/j.surfcoat.2016.09.087 PG 5 WC Materials Science, Coatings & Films; Physics, Applied SC Materials Science; Physics GA EF9BF UT WOS:000390625000004 ER PT J AU Semnani, SJ White, JA Borja, RI AF Semnani, Shabnam J. White, Joshua A. Borja, Ronaldo I. TI Thermoplasticity and strain localization in transversely isotropic materials based on anisotropic critical state plasticity SO INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS LA English DT Article DE anisotropy; bifurcation; shear band; thermoplasticity; transverse isotropy ID COUPLED DYNAMIC CONDITIONS; SHEAR-BAND LOCALIZATION; HOFFMAN YIELD CRITERION; FINITE-ELEMENT-ANALYSIS; SATURATED CLAYS; THERMOMECHANICAL MODEL; MATHEMATICAL FRAMEWORK; CONSTITUTIVE MODEL; NUMERICAL-ANALYSIS; DEFORMATION BANDS AB Geomaterials such as soils and rocks are inherently anisotropic and sensitive to temperature changes caused by various internal and external processes. They are also susceptible to strain localization in the form of shear bands when subjected to critical loads. We present a thermoplastic framework for modeling coupled thermomechanical response and for predicting the inception of a shear band in a transversely isotropic material using the general framework of critical state plasticity and the specific framework of an anisotropic modified Cam-Clay model. The formulation incorporates anisotropy in both elastic and plastic responses under the assumption of infinitesimal deformation. The model is first calibrated using experimental data from triaxial tests to demonstrate its capability in capturing anisotropy in the mechanical response. Subsequently, stresspoint simulations of strain localization are carried out under two different conditions, namely, isothermal localization and adiabatic localization. The adiabatic formulation investigates the effect of temperature on localization via thermomechanical coupling. Numerical simulations are presented to demonstrate the important role of anisotropy, hardening, and thermal softening on strain localization inception and orientation. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Semnani, Shabnam J.; Borja, Ronaldo I.] Stanford Univ, Dept Civil & Environm Engn, Stanford, CA 94305 USA. [White, Joshua A.] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94550 USA. RP Borja, RI (reprint author), Stanford Univ, Dept Civil & Environm Engn, Stanford, CA 94305 USA. EM borja@stanford.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division [DE-FG02- 03ER15454]; National Science Foundation Graduate Research Fellowship [DGE-114747]; Stanford-Total Enhanced Modeling of Source Rock Project; U.S. Department of Energy, National Nuclear Security Administration [DE-AC52-07NA27344] 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 award number DE-FG02- 03ER15454. The first author acknowledges National Science Foundation Graduate Research Fellowship under grant no. DGE-114747. Portions of this work were performed by the first author on a summer internship at Lawrence Livermore National Laboratory, supported by the Stanford-Total Enhanced Modeling of Source Rock Project. LLNL is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under contract DE-AC52-07NA27344. NR 92 TC 1 Z9 1 U1 7 U2 7 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0363-9061 EI 1096-9853 J9 INT J NUMER ANAL MET JI Int. J. Numer. Anal. Methods Geomech. PD DEC 25 PY 2016 VL 40 IS 18 BP 2423 EP 2449 DI 10.1002/nag.2536 PG 27 WC Engineering, Geological; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA EB2QY UT WOS:000387208100001 ER PT J AU Kessler, SH Abrecht, DG Clark, RA Schwantes, JM AF Kessler, Sean H. Abrecht, David G. Clark, Richard A. Schwantes, Jon M. TI Vibrational contributions to phase stability in the Mo-Ru system SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Transition metal alloys and compounds; Nuclear reactor materials; Phase diagrams; Phonons; Thermal expansion; Thermodynamic modeling ID TOTAL-ENERGY CALCULATIONS; IRRADIATED OXIDE FUELS; WAVE BASIS-SET; MOLYBDENUM-RUTHENIUM; AB-INITIO; 1ST-PRINCIPLES COMPUTATION; DISORDERED NI3AL; FISSION-PRODUCTS; CHEMICAL-STATE; RH-PD AB Density functional theory using the Perdew-Burke-Ernzerhof functional and the small displacement method was used to calculate the quasiharmonic phonon density of states (DOS) for 69 ordered structures in the Mo-Ru substitutional alloy system to estimate the effect of vibrational contributions to the free energy of formation. These structures were used to determine interaction parameters in the cluster expansion approximation up to triplet sets to incorporate the vibrational contribution into the configurational energy of formation for the randomly mixed system. The free energies calculated using this approximation are shown to resolve lingering disagreement between reported theoretical and experimental results, and the stabilizing effect of vibrational entropy is observed to improve theoretical predictions of the Mo-Ru phase diagram. (C) 2016 Elsevier B.V. All rights reserved. C1 [Kessler, Sean H.; Abrecht, David G.; Clark, Richard A.; Schwantes, Jon M.] Pacific Northwest Natl Lab, Natl Secur Directorate, 902 Battelle Blvd, Richland, WA 99352 USA. RP Kessler, SH (reprint author), Pacific Northwest Natl Lab, Natl Secur Directorate, 902 Battelle Blvd, Richland, WA 99352 USA. EM sean.kessler@pnnl.gov FU Pacific Northwest National Laboratory; Nuclear Process Science Initiative (NPSI); United States Department of Energy [DE-AC06-76RLO-1830] FX This work was funded by Pacific Northwest National Laboratory utilizing Laboratory Directed Research and Development (LDRD) funds with support from the Nuclear Process Science Initiative (NPSI) and was performed using PNNL Institutional Computing (PIC). Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the United States Department of Energy under contract DE-AC06-76RLO-1830. NR 46 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 DEC 25 PY 2016 VL 689 BP 969 EP 976 DI 10.1016/j.jallcom.2016.08.071 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA DX5NH UT WOS:000384427200124 ER PT J AU Datskos, P Polizos, G Cullen, DA Bhandari, M Sharma, J AF Datskos, Panos Polizos, Georgios Cullen, David A. Bhandari, Mahabir Sharma, Jaswinder TI Synthesis of Half-Sphere/Half-Funnel-Shaped Silica Structures by Reagent Localization and the Role of Water in Shape Control SO CHEMISTRY-A EUROPEAN JOURNAL LA English DT Article DE colloidal; localization; rods; shape; silica ID GOLD NANOPARTICLES; GROWTH; RODS; PARTICLES; NANOWIRES; MECHANISM; COLLOIDS; COMPLEX AB Shape control of silica structures is demonstrated by localization of the reagents. A uniform dispersion of reagents provided straight silica rods, whereas localization of the reagents in the emulsion droplet periphery provided a new type of half-sphere/half-funnel structure. The effect of water concentration appeared to be related to the ease of diffusion of the silica precursor inside the emulsion droplet (i.e., the higher the water concentration, the lower the silica precursor diffusion). C1 [Datskos, Panos; Polizos, Georgios; Sharma, Jaswinder] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Nanosyst Separat & Mat Res Grp, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Cullen, David A.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Bhandari, Mahabir] Oak Ridge Natl Lab, Bldg Technol Res & Integrat Ctr, Oak Ridge, TN 37831 USA. RP Sharma, J (reprint author), Oak Ridge Natl Lab, Energy & Transportat Sci Div, Nanosyst Separat & Mat Res Grp, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM sharmajk@ornl.gov OI Cullen, David/0000-0002-2593-7866 FU Building Technologies Office of US Department of Energy [1027-1605]; [DE-AC05-00OR22725] FX J.S. is a staff scientist at the Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC, for the U.S. Department of Energy under Contract DE-AC05-00OR22725. This work is supported by Building Technologies Office of US Department of Energy under grant #1027-1605 to J.S. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 36 TC 0 Z9 0 U1 6 U2 6 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 0947-6539 EI 1521-3765 J9 CHEM-EUR J JI Chem.-Eur. J. PD DEC 23 PY 2016 VL 22 IS 52 BP 18700 EP 18704 DI 10.1002/chem.201604130 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA EJ4XA UT WOS:000393219300007 PM 27785846 ER PT J AU Peng, B Kowalski, K AF Peng, Bo Kowalski, Karol TI Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function SO PHYSICAL REVIEW A LA English DT Article ID MEAN-FIELD THEORY; ELECTRON PROPAGATOR THEORY; SHELL IONIZATION ENERGIES; QUASI-PARTICLE THEORY; QUANTUM-CHEMISTRY; MOLECULAR-SYSTEMS; EQUATION; MODEL; POTENTIALS; POLARIZABILITIES AB In this paper we derive basic properties of the Green's-functionmatrix elements stemming from the exponential coupled-cluster (CC) parametrization of the ground-state wave function. We demonstrate that all intermediates used to express the retarded (or, equivalently, ionized) part of the Green's function in the. representation can be expressed only through connected diagrams. Similar properties are also shared by the first-order. derivative of the retarded part of the CC Green's function. Moreover, the first-order. derivative of the CC Green's function can be evaluated analytically. This result can be generalized to any order of. derivatives. Through the Dyson equation, derivatives of the corresponding CC self-energy operator can be evaluated analytically. In analogy to the CC Green's function, the corresponding CC self-energy operator can be represented by connected terms. Our analysis can easily be generalized to the advanced part of the CC Green's function. C1 [Peng, Bo; Kowalski, Karol] Battelle Mem Inst, Pacific Northwest Natl Lab, William R Wiley Environm Mol Sci Lab, K8-91,POB 999, Richland, WA 99352 USA. RP Kowalski, K (reprint author), Battelle Mem Inst, Pacific Northwest Natl Lab, William R Wiley Environm Mol Sci Lab, K8-91,POB 999, Richland, WA 99352 USA. EM 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; Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory 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 No. DE-AC06-76RLO-1830. B.P. acknowledges the Linus Pauling Postdoctoral Fellowship from PNNL. K.K. acknowledge support from the Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory. NR 79 TC 1 Z9 1 U1 4 U2 4 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 DEC 23 PY 2016 VL 94 IS 6 AR 062512 DI 10.1103/PhysRevA.94.062512 PG 10 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA EG2WK UT WOS:000390904600006 ER PT J AU Rocco, N Lovato, A Benhar, O AF Rocco, Noemi Lovato, Alessandro Benhar, Omar TI Comparison of the electromagnetic responses of C-12 obtained from the Green's function Monte Carlo and spectral function approaches SO PHYSICAL REVIEW C LA English DT Article ID LIGHT-NUCLEI; SCATTERING AB The electromagnetic responses of carbon obtained from the Green's function Monte Carlo and spectral function approaches using the same dynamical input are compared in the kinematical region corresponding to momentum transfer in the range 300-570 MeV. The results of our analysis, aimed at pinning down the limits of applicability of the approximations involved in the two schemes, indicate that the factorization ansatz underlying the spectral function formalism provides remarkably accurate results down to momentum transfer as low as 300 MeV. On the other hand, it appears that at 570 MeV relativistic corrections to the electromagnetic current not included in the Monte Carlo calculations may play a significant role in the transverse channel. C1 [Rocco, Noemi; Benhar, Omar] Sapienza Univ, Ist Nazl Fis Nucl, I-00185 Rome, Italy. [Rocco, Noemi; Benhar, Omar] Sapienza Univ, Dept Phys, I-00185 Rome, Italy. [Rocco, Noemi] Univ Valencia, CSIC, Ctr Mixto, Inst Fis Corpuscular IFIC,Inst Invest Patema, E-46071 Valencia, Spain. [Lovato, Alessandro] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. RP Rocco, N (reprint author), Sapienza Univ, Ist Nazl Fis Nucl, I-00185 Rome, Italy.; Rocco, N (reprint author), Sapienza Univ, Dept Phys, I-00185 Rome, Italy.; Rocco, N (reprint author), Univ Valencia, CSIC, Ctr Mixto, Inst Fis Corpuscular IFIC,Inst Invest Patema, E-46071 Valencia, Spain. FU Spanish Ministerio de Economia y Competitividad; European FEDER funds [FIS2014-51948-C2-1-P]; INFN under grant MANYBODY; US Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC02-06CH11357] FX Many illuminating discussions and a critical reading of the manuscript by Rocco Schiavilla are gratefully acknowledged. N.R. thanks the Theory Group at TRIUMF for its hospitality and for partial support during the completion of this work. The work of N.R. has been partially supported by the Spanish Ministerio de Economia y Competitividad and European FEDER funds under the Contract No. FIS2014-51948-C2-1-P. The work of O.B. and N.R. was supported by INFN under grant MANYBODY. The work of A.L. was supported by the US Department of Energy, Office of Science, Office of Nuclear Physics, under Contract No. DE-AC02-06CH11357. NR 32 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 DEC 23 PY 2016 VL 94 IS 6 AR 065501 DI 10.1103/PhysRevC.94.065501 PG 7 WC Physics, Nuclear SC Physics GA EG2XW UT WOS:000390908400002 ER PT J AU Potter, AC Vasseur, R AF Potter, Andrew C. Vasseur, Romain TI Symmetry constraints on many-body localization SO PHYSICAL REVIEW B LA English DT Article ID NON-ABELIAN ANYONS; TOPOLOGICAL INSULATORS; 2 DIMENSIONS; TRANSITION; STATES; SUPERCONDUCTORS AB We derive general constraints on the existence of many-body localized (MBL) phases in the presence of global symmetries, and show that MBL is not possible with symmetry groups that protect multiplets (e.g., all non-Abelian symmetry groups). Based on simple representation theoretic considerations, we derive general Mermin-Wagner-type principles governing the possible alternative fates of nonequilibrium dynamics in isolated, strongly disordered quantum systems. Our results rule out the existence of MBL symmetry-protected topological phases with non-Abelian symmetry groups, as well as time-reversal symmetry-protected electronic topological insulators, and in fact all fermion topological insulators and superconductors in the 10-fold way classification. Moreover, extending our arguments to systems with intrinsic topological order, we rule out MBL phases with non-Abelian anyons as well as certain classes of symmetry-enriched topological orders. C1 [Potter, Andrew C.] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. [Vasseur, Romain] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Vasseur, Romain] Lawrence Berkeley Natl Labs, Mat Sci Div, Berkeley, CA 94720 USA. RP Potter, AC (reprint author), Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. FU Gordon and Betty Moore Foundation's EPiQS Initiative [GBMF4307]; Quantum Materials Program at LBNL FX We thank T. Morimoto, S. Parameswaran, and A. Vishwanath for insightful discussions. This work was supported by the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant No. GBMF4307 (A.C.P.) and the Quantum Materials Program at LBNL (R.V.). NR 81 TC 2 Z9 2 U1 4 U2 4 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 23 PY 2016 VL 94 IS 22 AR 224206 DI 10.1103/PhysRevB.94.224206 PG 7 WC Physics, Condensed Matter SC Physics GA EG2WO UT WOS:000390905000002 ER PT J AU Zhao, X Wang, CZ Yao, YX Ho, KM AF Zhao, Xin Wang, Cai-Zhuang Yao, Yongxin Ho, Kai-Ming TI Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys SO PHYSICAL REVIEW B LA English DT Article ID TOTAL-ENERGY CALCULATIONS; SINGLE-CRYSTAL FILMS; WAVE BASIS-SET; GENETIC ALGORITHM; METALS; FE16N2; ALPHA-FE16N2; MOMENT AB Structures and magnetic properties of Fe16-xCoxN2 are studied using adaptive genetic algorithm and firstprinciples calculations. We show that substituting Fe with Co in Fe16N2 with a Co/Fe ratio <= 1 can greatly improve the magnetic anisotropy of the material. The magnetocrystalline anisotropy energy from first-principles calculations reaches 3.18 MJ/m(3) (245.6 mu eV permetal atom) for Fe12Co4N2, much larger than that of Fe16N2, and is one of the largest among the reported rare-earth-free magnets. From our systematic crystal structure searches, we show that there is a structure transition from tetragonal Fe16N2 to cubic Co16N2 in Fe16-xCoxN2 as the Co concentration increases, which can be well explained by electron counting analysis. Differentmagnetic properties between the Fe-rich (x <= 8) and Co-rich (x > 8) Fe16-xCoxN2 is closely related to the structural transition. C1 [Zhao, Xin] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA. Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Zhao, X (reprint author), Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA. EM xzhao@iastate.edu; wangcz@ameslab.gov FU National Science Foundation (NSF), Division of Materials Research (DMR) [DMREF: SusChEM 1436386]; US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358] FX This work was supported by the National Science Foundation (NSF), Division of Materials Research (DMR) under Award No. DMREF: SusChEM 1436386. The development of the adaptive genetic algorithm (AGA) and the method for rigid-band perturbation analysis was supported by the US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering, under Contract No. DE-AC02-07CH11358, including a grant of computer time at the National Energy Research Scientific Computing Center (NERSC) in Berkeley, CA. NR 28 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 DEC 23 PY 2016 VL 94 IS 22 AR 224424 DI 10.1103/PhysRevB.94.224424 PG 5 WC Physics, Condensed Matter SC Physics GA EG2WO UT WOS:000390905000003 ER PT J AU Defurne, M Mazouz, M Ahmed, Z Albataineh, H Allada, K Aniol, KA Bellini, V Benali, M Boeglin, W Bertin, P Brossard, M Camsonne, A Canan, M Chandavar, S Chen, C Chen, JP de Jager, CW de Leo, R Desnault, C Deur, A El Fassi, L Ent, R Flay, D Friend, M Fuchey, E Frullani, S Garibaldi, F Gaskell, D Giusa, A Glamazdin, O Golge, S Gomez, J Hansen, O Higinbotham, D Holmstrom, T Horn, T Huang, J Huang, M Huber, GM Hyde, CE Iqbal, S Itard, F Kang, H Kang, H Kelleher, A Keppel, C Koirala, S Korover, I LeRose, JJ Lindgren, R Long, E Magne, M Mammei, J Margaziotis, DJ Markowitz, P Jimenez-Arguello, AM Meddi, F Meekins, D Michaels, R Mihovilovic, M Muangma, N Camacho, CM Nadel-Turonski, P Nuruzzaman, N Paremuzyan, R Puckett, A Punjabi, V Qiang, Y Rakhman, A Rashad, MNH Riordan, S Roche, J Russo, G Sabatie, F Saenboonruang, K Saha, A Sawatzky, B Selvy, L Shahinyan, A Sirca, S Solvignon, P Sperduto, ML Subedi, R Sulkosky, V Sutera, C Tobias, WA Urciuoli, GM Wang, D Wojtsekhowski, B Yao, H Ye, Z Zana, L Zhan, X Zhang, J Zhao, B Zhao, Z Zheng, X Zhu, P AF Defurne, M. Mazouz, M. Ahmed, Z. Albataineh, H. Allada, K. Aniol, K. A. Bellini, V. Benali, M. Boeglin, W. Bertin, P. Brossard, M. Camsonne, A. Canan, M. Chandavar, S. Chen, C. Chen, J. -P. de Jager, C. W. de Leo, R. Desnault, C. Deur, A. El Fassi, L. Ent, R. Flay, D. Friend, M. Fuchey, E. Frullani, S. Garibaldi, F. Gaskell, D. Giusa, A. Glamazdin, O. Golge, S. Gomez, J. Hansen, O. Higinbotham, D. Holmstrom, T. Horn, T. Huang, J. Huang, M. Huber, G. M. Hyde, C. E. Iqbal, S. Itard, F. Kang, Ho. Kang, Hy. Kelleher, A. Keppel, C. Koirala, S. Korover, I. LeRose, J. J. Lindgren, R. Long, E. Magne, M. Mammei, J. Margaziotis, D. J. Markowitz, P. Marti Jimenez-Arguello, A. Meddi, F. Meekins, D. Michaels, R. Mihovilovic, M. Muangma, N. Camacho, C. Munoz Nadel-Turonski, P. Nuruzzaman, N. Paremuzyan, R. Puckett, A. Punjabi, V. Qiang, Y. Rakhman, A. Rashad, M. N. H. Riordan, S. Roche, J. Russo, G. Sabatie, F. Saenboonruang, K. Saha, A. Sawatzky, B. Selvy, L. Shahinyan, A. Sirca, S. Solvignon, P. Sperduto, M. L. Subedi, R. Sulkosky, V. Sutera, C. Tobias, W. A. Urciuoli, G. M. Wang, D. Wojtsekhowski, B. Yao, H. Ye, Z. Zana, L. Zhan, X. Zhang, J. Zhao, B. Zhao, Z. Zheng, X. Zhu, P. CA Jefferson Lab Hall A Collaboration TI Rosenbluth Separation of the pi(0) Electroproduction Cross Section SO PHYSICAL REVIEW LETTERS LA English DT Article ID HARD EXCLUSIVE ELECTROPRODUCTION; MESONS AB We present deeply virtual pi(0) electroproduction cross-section measurements at x(B) = 0.36 and three different Q(2) values ranging from 1.5 to 2 GeV2, obtained from Jefferson Lab Hall A experiment E07-007. The Rosenbluth technique is used to separate the longitudinal and transverse responses. Results demonstrate that the cross section is dominated by its transverse component and, thus, is far from the asymptotic limit predicted by perturbative quantum chromodynamics. Nonetheless, an indication of a nonzero longitudinal contribution is provided by the measured interference term sigma(LT). Results are compared with several models based on the leading-twist approach of generalized parton distributions (GPDs). In particular, a fair agreement is obtained with models in which the scattering amplitude includes convolution terms of chiral-odd (transversity) GPDs of the nucleon with the twist-3 pion distribution amplitude. This experiment, together with previous extensive unseparated measurements, provides strong support to the exciting idea that transversity GPDs can be accessed via neutral pion electroproduction in the high-Q(2) regime. C1 [Defurne, M.; Sabatie, F.] Univ Paris Saclay, CEA, Irfu, F-91191 Gif Sur Yvette, France. [Mazouz, M.] Fac Sci Monastir, Monastir, Tunisia. [Ahmed, Z.; Rakhman, A.; Zana, L.] Syracuse Univ, Syracuse, NY 13244 USA. [Albataineh, H.] Texas A&M Univ Kingsville, Kingsville, TX 78363 USA. [Allada, K.; Huang, J.; Muangma, N.; Sulkosky, V.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Aniol, K. A.; Iqbal, S.; Margaziotis, D. J.] Calif State Univ Los Angeles, Los Angeles, CA 90032 USA. [Bellini, V.; Giusa, A.; Russo, G.; Sperduto, M. L.; Sutera, C.] Ist Nazl Fis Nucl, Sez Catania, I-95125 Catania, Italy. [Benali, M.; Bertin, P.; Brossard, M.; Fuchey, E.; Hyde, C. E.; Itard, F.; Magne, M.; Camacho, C. Munoz] Univ Blaise Pascal, Clermont Univ, CNRS IN2P3, Lab Phys Corpusculaire, FR-63000 Clermont Ferrand, France. [Boeglin, W.; Markowitz, P.] Florida Int Univ, Miami, FL 33199 USA. [Bertin, P.; Camsonne, A.; Chen, J. -P.; de Jager, C. W.; Deur, A.; Ent, R.; Gaskell, D.; Gomez, J.; Hansen, O.; Higinbotham, D.; Keppel, C.; LeRose, J. J.; Meekins, D.; Michaels, R.; Nadel-Turonski, P.; Qiang, Y.; Saha, A.; Sawatzky, B.; Solvignon, P.; Wojtsekhowski, B.; Zhang, J.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Canan, M.; Hyde, C. E.; Koirala, S.; Rashad, M. N. H.] Old Dominion Univ, Norfolk, VA 23529 USA. [Chandavar, S.; Roche, J.] Ohio Univ, Athens, OH 45701 USA. [Chen, C.; Nuruzzaman, N.] Hampton Univ, Hampton, VA 23668 USA. [de Leo, R.] Univ Bari, I-70121 Bari, Italy. [Desnault, C.; Marti Jimenez-Arguello, A.; Camacho, C. Munoz; Paremuzyan, R.] Inst Phys Nucl CNRS IN2P3, F-91400 Orsay, France. [El Fassi, L.] Rutgers State Univ, Piscataway, NJ 08854 USA. [Flay, D.; Sawatzky, B.; Yao, H.] Temple Univ, Philadelphia, PA 19122 USA. [Friend, M.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Frullani, S.; Garibaldi, F.; Meddi, F.] Ist Nazl Fis Nucl, Sez Sanita, I-00161 Rome, Italy. [Glamazdin, O.] Kharkov Phys & Technol Inst, UA-61108 Kharkov, Ukraine. [Golge, S.] North Carolina Cent Univ, Durham, NC 27701 USA. [Holmstrom, T.] Longwood Univ, Farmville, VA 23909 USA. [Horn, T.] Catholic Univ Amer, Washington, DC 20064 USA. [Huang, M.] Duke Univ, Durham, NC 27708 USA. [Kang, Ho.; Kang, Hy.] Seoul Natl Univ, Seoul 151747, South Korea. [Kelleher, A.; Zhao, B.] Coll William & Mary, Williamsburg, VA 23187 USA. [Korover, I.] Tel Aviv Univ, IL-69978 Tel Aviv, Israel. [Lindgren, R.; Saenboonruang, K.; Tobias, W. A.; Wang, D.; Ye, Z.; Zhao, Z.; Zheng, X.; Zhu, P.] Univ Virginia, Charlottesville, VA 22904 USA. [Long, E.; Selvy, L.] Kent State Univ, Kent, OH 44242 USA. [Mammei, J.] Univ Massachusetts, Amherst, MA 01003 USA. [Marti Jimenez-Arguello, A.] Univ Valencia, Fac Fis, Valencia 46071, Spain. [Mihovilovic, M.; Sirca, S.] Univ Ljubljana, Ljubljana 1000, Slovenia. [Puckett, A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Punjabi, V.] Norfolk State Univ, Norfolk, VA 23529 USA. [Riordan, S.] SUNY Stony Brook, Stony Brook, NY 11794 USA. [Saenboonruang, K.] Kasetsart Univ, Bangkok 10900, Thailand. [Shahinyan, A.] Yerevan Phys Inst, Yerevan 375036, Armenia. [Subedi, R.] George Washington Univ, Washington, DC 20052 USA. [Urciuoli, G. M.] Ist Nazl Fis Nucl, Sez Roma, I-00185 Rome, Italy. [Zhan, X.] Argonne Natl Lab, Lemont, IL 60439 USA. [Huber, G. M.] Univ Regina, Regina, SK S4S 0A2, Canada. RP Defurne, M (reprint author), Univ Paris Saclay, CEA, Irfu, F-91191 Gif Sur Yvette, France. EM maxime.defurne@cea.fr RI BELLINI, Vincenzo/B-1239-2012; Ye, Zhihong/E-6651-2017 OI BELLINI, Vincenzo/0000-0001-6906-7463; Ye, Zhihong/0000-0002-1873-2344 FU Department of Energy (DOE); National Science Foundation; French Centre National de la Recherche Scientifique; Agence Nationale de la Recherche; Commissariat a l'energie atomique et aux energies alternatives; P2IO Laboratory of Excellence; U.S. DOE [DE-AC05-060R23177] FX We thank G. Goldstein, S. Goloskokov, M. Guidal, P. Kroll, S. Liuti, and M. Vanderhaeghen for valuable information about their work and providing the results of their models. We acknowledge essential work of the JLab accelerator staff and the Hall A technical staff. This work was supported by the Department of Energy (DOE), the National Science Foundation, the French Centre National de la Recherche Scientifique, the Agence Nationale de la Recherche, the Commissariat a l'energie atomique et aux energies alternatives, and P2IO Laboratory of Excellence. Jefferson Science Associates, LLC, operates Jefferson Lab for the U.S. DOE under U.S. DOE Contract No. DE-AC05-060R23177. NR 25 TC 1 Z9 1 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD DEC 23 PY 2016 VL 117 IS 26 AR 262001 DI 10.1103/PhysRevLett.117.262001 PG 6 WC Physics, Multidisciplinary SC Physics GA EF4MD UT WOS:000390301400003 PM 28059549 ER PT J AU He, JF Zhang, CF Ghimire, NJ Liang, T Jia, CJ Jiang, J Tang, SJ Chen, SS He, Y Mo, SK Hwang, CC Hashimoto, M Lu, DH Moritz, B Devereaux, TP Chen, YL Mitchell, JF Shen, ZX AF He, Junfeng Zhang, Chaofan Ghimire, Nirmal J. Liang, Tian Jia, Chunjing Jiang, Juan Tang, Shujie Chen, Sudi He, Yu Mo, S. -K. Hwang, C. C. Hashimoto, M. Lu, D. H. Moritz, B. Devereaux, T. P. Chen, Y. L. Mitchell, J. F. Shen, Z. -X. TI Distinct Electronic Structure for the Extreme Magnetoresistance in YSb SO PHYSICAL REVIEW LETTERS LA English DT Article ID GIANT MAGNETORESISTANCE; ULTRAHIGH MOBILITY; SEMIMETAL PHASE; FERMI ARCS; RESISTIVITY; DISCOVERY; SURFACE; CD3AS2; WTE2 AB An extreme magnetoresistance (XMR) has recently been observed in several nonmagnetic semimetals. Increasing experimental and theoretical evidence indicates that the XMR can be driven by either topological protection or electron-hole compensation. Here, by investigating the electronic structure of a XMR material, YSb, we present spectroscopic evidence for a special case which lacks topological protection and perfect electron-hole compensation. Further investigations reveal that a cooperative action of a substantial difference between electron and hole mobility and a moderate carrier compensation might contribute to the XMR in YSb. C1 [He, Junfeng; Zhang, Chaofan; Liang, Tian; Jia, Chunjing; Tang, Shujie; Chen, Sudi; He, Yu; Moritz, B.; Devereaux, T. P.; Shen, Z. -X.] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [He, Junfeng; Zhang, Chaofan; Liang, Tian; Jia, Chunjing; Tang, Shujie; Chen, Sudi; He, Yu; Moritz, B.; Devereaux, T. P.; Shen, Z. -X.] Stanford Univ, Geballe Lab Adv Mat, Dept Phys, Stanford, CA 94305 USA. [He, Junfeng; Zhang, Chaofan; Liang, Tian; Jia, Chunjing; Tang, Shujie; Chen, Sudi; He, Yu; Moritz, B.; Devereaux, T. P.; Shen, Z. -X.] Stanford Univ, Geballe Lab Adv Mat, Dept Appl Phys, Stanford, CA 94305 USA. [Ghimire, Nirmal J.; Mitchell, J. F.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Jiang, Juan; Mo, S. -K.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Jiang, Juan; Chen, Y. L.] ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 200031, Peoples R China. [Jiang, Juan; Hwang, C. C.] Pohang Univ Sci & Technol, Pohang Accelerator Lab, Pohang 790784, South Korea. [Hashimoto, M.; Lu, D. H.] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Chen, Y. L.] Univ Oxford, Dept Phys, Oxford OX1 3PU, England. RP Shen, ZX (reprint author), SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA.; Shen, ZX (reprint author), Stanford Univ, Geballe Lab Adv Mat, Dept Phys, Stanford, CA 94305 USA.; Shen, ZX (reprint author), Stanford Univ, Geballe Lab Adv Mat, Dept Appl Phys, Stanford, CA 94305 USA. EM zxshen@stanford.edu RI Moritz, Brian/D-7505-2015; Mo, Sung-Kwan/F-3489-2013 OI Moritz, Brian/0000-0002-3747-8484; Mo, Sung-Kwan/0000-0003-0711-8514 FU U.S. DOE, Office of Basic Energy Science, Division of Materials Science and Engineering; Office of Basic Energy Sciences, U.S. DOE [DE-AC02-05CH11231, DE-AC02-76SF00515]; U.S. DOE, Office of Basic Energy Science, Materials Science and Engineering Division; NRF, Korea through the SRC center for Topological Matter [2011-0030787] FX We thank E. Y. Ma, S. N. Rebec, and X. Dai for useful discussions. The work at SLAC and Stanford is supported by the U.S. DOE, Office of Basic Energy Science, Division of Materials Science and Engineering. ALS and SSRL are operated by the Office of Basic Energy Sciences, U.S. DOE, under Contracts No. DE-AC02-05CH11231 and No. DE-AC02-76SF00515, respectively. Work at Argonne (sample growth, characterization and transport measurement) is supported by the U.S. DOE, Office of Basic Energy Science, Materials Science and Engineering Division. J.J. and C.C.H. acknowledge support from the NRF, Korea through the SRC center for Topological Matter (No. 2011-0030787). NR 37 TC 0 Z9 0 U1 34 U2 34 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 DEC 23 PY 2016 VL 117 IS 26 AR 267201 DI 10.1103/PhysRevLett.117.267201 PG 6 WC Physics, Multidisciplinary SC Physics GA EF4MD UT WOS:000390301400008 PM 28059532 ER PT J AU Sivadas, N Okamoto, S Xiao, D AF Sivadas, Nikhil Okamoto, Satoshi Xiao, Di TI Gate-Controllable Magneto-optic Kerr Effect in Layered Collinear Antiferromagnets SO PHYSICAL REVIEW LETTERS LA English DT Article ID AUGMENTED-WAVE METHOD; BILAYER GRAPHENE; WANNIER FUNCTIONS; CRYSTAL AB Using symmetry arguments and a tight-binding model, we show that for layered collinear antiferromagnets, magneto-optic effects can be generated and manipulated by controlling crystal symmetries through a gate voltage. This provides a promising route for electric field manipulation of the magneto-optic effects without modifying the underlying magnetic structure. We further demonstrate the gate control of the magneto-optic Kerr effect (MOKE) in bilayer MnPSe3 using first-principles calculations. The field-induced inversion symmetry breaking effect leads to gate-controllable MOKE, whose direction of rotation can be switched by the reversal of the gate voltage. C1 [Sivadas, Nikhil; Xiao, Di] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA. [Okamoto, Satoshi] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Sivadas, N (reprint author), Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA. RI Okamoto, Satoshi/G-5390-2011; Xiao, Di/B-1830-2008 OI Okamoto, Satoshi/0000-0002-0493-7568; Xiao, Di/0000-0003-0165-6848 FU Air Force Office of Scientific Research [FA9550-12-1-0479, FA9550-14-1-0277]; National Science Foundation [EFRI-1433496]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; DOE Office of Science [DE-AC02-05CH11231]; Research Corporation for Science Advancement Cottrell Scholar Award FX We are grateful to Hua Chen, Matthew W. Daniels, Guang-Yu Guo, Tony Heinz, Kin Fai Mak, David Mandrus, Jiaqiang Yan, and Xiaodong Xu for stimulating discussions. We would also like to thank Valentino Cooper, Ji Feng, and Xiao Li for their computational input. We are indebted to the anonymous reviewers for providing insightful comments on an earlier version of this work. This work was supported by the Air Force Office of Scientific Research under Grants No. FA9550-12-1-0479 and No. FA9550-14-1-0277, and by the National Science Foundation under Grant No. EFRI-1433496. S.O. acknowledges support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the DOE Office of Science under Contract No. DE-AC02-05CH11231. D. X. also acknowledges support from a Research Corporation for Science Advancement Cottrell Scholar Award. NR 41 TC 0 Z9 0 U1 15 U2 15 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 DEC 23 PY 2016 VL 117 IS 26 AR 267203 DI 10.1103/PhysRevLett.117.267203 PG 5 WC Physics, Multidisciplinary SC Physics GA EF4MD UT WOS:000390301400010 PM 28059540 ER PT J AU Papari, GP Glatz, A Carillo, F Stornaiuolo, D Massarotti, D Rouco, V Longobardi, L Beltram, F Vinokur, VM Tafuri, F AF Papari, G. P. Glatz, A. Carillo, F. Stornaiuolo, D. Massarotti, D. Rouco, V. Longobardi, L. Beltram, F. Vinokur, V. M. Tafuri, F. TI Geometrical vortex lattice pinning and melting in YBaCuO submicron bridges SO SCIENTIFIC REPORTS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTORS; VORTICES; MATTER; STATE; RESISTIVITY; DYNAMICS AB Since the discovery of high-temperature superconductors (HTSs), most efforts of researchers have been focused on the fabrication of superconducting devices capable of immobilizing vortices, hence of operating at enhanced temperatures and magnetic fields. Recent findings that geometric restrictions may induce self-arresting hypervortices recovering the dissipation-free state at high fields and temperatures made superconducting strips a mainstream of superconductivity studies. Here we report on the geometrical melting of the vortex lattice in a wide YBCO submicron bridge preceded by magnetoresistance (MR) oscillations fingerprinting the underlying regular vortex structure. Combined magnetoresistance measurements and numerical simulations unambiguously relate the resistance oscillations to the penetration of vortex rows with intermediate geometrical pinning and uncover the details of geometrical melting. Our findings offer a reliable and reproducible pathway for controlling vortices in geometrically restricted nanodevices and introduce a novel technique of geometrical spectroscopy, inferring detailed information of the structure of the vortex system through a combined use of MR curves and large-scale simulations. C1 [Papari, G. P.; Stornaiuolo, D.; Rouco, V.] Univ Naples Federico II, Dipartimento Fis, I-80126 Naples, Italy. [Glatz, A.; Beltram, F.; Vinokur, V. M.] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. [Glatz, A.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Carillo, F.] CNR INFM, NEST, Piazza San Silvestro 12, I-56127 Pisa, Italy. [Carillo, F.] Scuola Normale Super Pisa, Piazza San Silvestro 12, I-56127 Pisa, Italy. [Stornaiuolo, D.; Massarotti, D.; Tafuri, F.] Complesso Univ Monte St Angelo, CNR SPIN UOS Napoli, I-80126 Naples, Italy. [Massarotti, D.; Longobardi, L.; Tafuri, F.] Univ Naples 2, Dipartimento Ingn Ind & Informaz, I-80131 Aversa, CE, Italy. [Longobardi, L.] Amer Phys Soc, Ridge, NY 11961 USA. RP Vinokur, VM (reprint author), Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA.; Tafuri, F (reprint author), Complesso Univ Monte St Angelo, CNR SPIN UOS Napoli, I-80126 Naples, Italy.; Tafuri, F (reprint author), Univ Naples 2, Dipartimento Ingn Ind & Informaz, I-80131 Aversa, CE, Italy. EM vinokur@anl.gov; tafuri@na.infn.it OI Tafuri, Francesco/0000-0003-0784-1454 FU COST; Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research; Basic Energy Science, Division of Materials Science and Engineering FX The experimental work was supported by COST. The computational and theoretical work was 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 Science, Division of Materials Science and Engineering. NR 28 TC 0 Z9 0 U1 5 U2 5 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD DEC 23 PY 2016 VL 6 AR 38677 DI 10.1038/srep38677 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF5KK UT WOS:000390368900001 PM 28008911 ER PT J AU MacMartin, DG Kravitz, B AF MacMartin, Douglas G. Kravitz, Ben TI Dynamic climate emulators for solar geoengineering SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID SCENARIO AB Climate emulators trained on existing simulations can be used to project project the climate effects that result from different possible future pathways of anthropogenic forcing, without further relying on general circulation model (GCM) simulations. We extend this idea to include different amounts of solar geoengineering in addition to different pathways of greenhouse gas concentrations, by training emulators from a multi-model ensemble of simulations from the Geoengineering Model Intercomparison Project (GeoMIP). The emulator is trained on the abrupt 4xCO(2) and a compensating solar reduction simulation (G1), and evaluated by comparing predictions against a simulated 1% per year CO2 increase and a similarly smaller solar reduction (G2). We find reasonable agreement in most models for predicting changes in temperature and precipitation (including regional effects), and annual-mean Northern Hemisphere sea ice extent, with the difference between simulation and prediction typically being smaller than natural variability. This verifies that the linearity assumption used in constructing the emulator is sufficient for these variables over the range of forcing considered. Annual-minimum Northern Hemisphere sea ice extent is less well predicted, indicating a limit to the linearity assumption. C1 [MacMartin, Douglas G.] Cornell Univ, Dept Mech & Aerosp Engn, Ithaca, NY 14850 USA. [MacMartin, Douglas G.] CALTECH, Comp & Math Sci, Pasadena, CA 91125 USA. [Kravitz, Ben] Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. RP MacMartin, DG (reprint author), Cornell Univ, Dept Mech & Aerosp Engn, Ithaca, NY 14850 USA.; MacMartin, DG (reprint author), CALTECH, Comp & Math Sci, Pasadena, CA 91125 USA. EM dgm224@cornell.edu OI MacMartin, Douglas/0000-0003-1987-9417 FU U.S. Department of Energy by Battelle Memorial Institute [DE-AC05-76RL01830]; Cornell University's David R. Atkinson Center for a Sustainable Future (ACSF) FX We thank all participants of the Geoengineering Model Intercomparison Project and their model development teams, CLIVAR/WCRP Working Group on Coupled Modeling for endorsing GeoMIP, and the scientists managing the Earth System Grid data nodes, who assisted with making GeoMIP output available. The Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle Memorial Institute under contract DE-AC05-76RL01830. This work was partially supported by Cornell University's David R. Atkinson Center for a Sustainable Future (ACSF). NR 34 TC 1 Z9 1 U1 5 U2 5 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PD DEC 22 PY 2016 VL 16 IS 24 BP 15789 EP 15799 DI 10.5194/acp-16-15789-2016 PG 11 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EH1XK UT WOS:000391561300001 ER PT J AU Ghajar, CM Bissell, MJ AF Ghajar, Cyrus M. Bissell, Mina J. TI METASTASIS Pathways of parallel progression SO NATURE LA English DT Editorial Material ID CARCINOMA IN-SITU; BREAST-CANCER; TUMOR-CELLS; BONE-MARROW; DISSEMINATION AB Two studies in mice identify mechanisms by which tumour cells disseminate in very early breast cancer. Both show that these cells colonize distant tissues more efficiently than their later counterparts. See Article p.552 & Letter p.588 C1 [Ghajar, Cyrus M.] Fred Hutchinson Canc Res Ctr, Div Publ Hlth Sci, Translat Res Program, Seattle, WA 98109 USA. [Ghajar, Cyrus M.] Fred Hutchinson Canc Res Ctr, Human Biol Div, Seattle, WA 98109 USA. [Bissell, Mina J.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. RP Ghajar, CM (reprint author), Fred Hutchinson Canc Res Ctr, Div Publ Hlth Sci, Translat Res Program, Seattle, WA 98109 USA.; Ghajar, CM (reprint author), Fred Hutchinson Canc Res Ctr, Human Biol Div, Seattle, WA 98109 USA. EM cghajar@fredhutch.org; mjbissell@lbl.gov NR 14 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 0028-0836 EI 1476-4687 J9 NATURE JI Nature PD DEC 22 PY 2016 VL 540 IS 7634 BP 528 EP 529 PG 2 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG6XV UT WOS:000391190500037 ER PT J AU Shen, Y Li, YD Wo, HL Li, YS Shen, SD Pan, BY Wang, QS Walker, HC Steffens, P Boehm, M Hao, YQ Quintero-Castro, DL Harriger, LW Frontzek, MD Hao, LJ Meng, SQ Zhang, QM Chen, G Zhao, J AF Shen, Yao Li, Yao-Dong Wo, Hongliang Li, Yuesheng Shen, Shoudong Pan, Bingying Wang, Qisi Walker, H. C. Steffens, P. Boehm, M. Hao, Yiqing Quintero-Castro, D. L. Harriger, L. W. Frontzek, M. D. Hao, Lijie Meng, Siqin Zhang, Qingming Chen, Gang Zhao, Jun TI Evidence for a spinon Fermi surface in a triangular-lattice quantum-spin-liquid candidate SO NATURE LA English DT Article ID VALENCE-BOND STATE; KAGOME-LATTICE; GROUND-STATE; SUPERCONDUCTIVITY; ANTIFERROMAGNET; EXCITATIONS; TOPOLOGY; PHYSICS AB A quantum spin liquid is an exotic quantum state of matter in which spins are highly entangled and remain disordered down to zero temperature. Such a state of matter is potentially relevant to high-temperature superconductivity and quantum-information applications, and experimental identification of a quantum spin liquid state is of fundamental importance for our understanding of quantum matter. Theoretical studies have proposed various quantum-spin-liquid ground states1-4, most of which are characterized by exotic spin excitations with fractional quantum numbers (termed 'spinons'). Here we report neutron scattering measurements of the triangular-lattice antiferromagnet YbMgGaO4 that reveal broad spin excitations covering a wide region of the Brillouin zone. The observed diffusive spin excitation persists at the lowest measured energy and shows a clear upper excitation edge, consistent with the particle-hole excitation of a spinon Fermi surface. Our results therefore point to the existence of a quantum spin liquid state with a spinon Fermi surface in YbMgGaO4, which has a perfect spin-1/2 triangular lattice as in the original proposal(4) of quantum spin liquids. C1 [Shen, Yao; Wo, Hongliang; Shen, Shoudong; Pan, Bingying; Wang, Qisi; Hao, Yiqing; Chen, Gang; Zhao, Jun] Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China. [Shen, Yao; Wo, Hongliang; Shen, Shoudong; Pan, Bingying; Wang, Qisi; Hao, Yiqing; Chen, Gang; Zhao, Jun] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China. [Li, Yao-Dong] Fudan Univ, Sch Comp Sci, Shanghai 200433, Peoples R China. [Li, Yuesheng; Zhang, Qingming] Renmin Univ China, Beijing Key Lab Optoelect Funct Mat & Micronano D, Dept Phys, Beijing 100872, Peoples R China. [Walker, H. C.] STFC, Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England. [Steffens, P.; Boehm, M.] Inst Laue Langevin, 71 Ave Martyrs, F-38042 Grenoble 9, France. [Quintero-Castro, D. L.] Helmholtz Zentrum Berlin Mat & Energie, D-14109 Berlin, Germany. [Harriger, L. W.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Frontzek, M. D.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Hao, Lijie; Meng, Siqin] China Inst Atom Energy, Neutron Scattering Lab, Beijing 102413, Peoples R China. [Zhang, Qingming] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Zhang, Qingming; Chen, Gang; Zhao, Jun] Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Chen, Gang] Fudan Univ, Ctr Field Theory & Particle Phys, Shanghai 200433, Peoples R China. RP Chen, G; Zhao, J (reprint author), Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China.; Chen, G; Zhao, J (reprint author), Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China.; Chen, G; Zhao, J (reprint author), Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China.; Chen, G (reprint author), Fudan Univ, Ctr Field Theory & Particle Phys, Shanghai 200433, Peoples R China. EM gchen_physics@fudan.edu.cn; zhaoj@fudan.edu.cn RI Walker, Helen/C-4201-2011; Zhao, Jun/A-2492-2010; OI Walker, Helen/0000-0002-7859-5388; Zhao, Jun/0000-0002-0421-8934; Li, Yaodong/0000-0003-3742-1944 FU National Key R&D Program of the MOST of China [2016YFA0300203]; Ministry of Science and Technology of China (Program 973) [2015CB921302]; National Natural Science Foundation of China [91421106]; Thousand Youth Talent Program of China; NSF of China; Ministry of Science and Technology of China [2016YFA0300504] FX We thank D. Lee, S. Li, Y. Lu, X. Wang and, especially, J.-W. Mei for discussions, and F. Song for assistance with magnetic susceptibility measurements. This work was supported by the National Key R&D Program of the MOST of China (grant number 2016YFA0300203), the Ministry of Science and Technology of China (Program 973: 2015CB921302), and the National Natural Science Foundation of China (grant number 91421106). Y.-D.L. and G.C. were supported by the Thousand Youth Talent Program of China. Q.M.Z. was supported by the NSF of China and the Ministry of Science and Technology of China (grant number 2016YFA0300504). 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. NR 38 TC 4 Z9 4 U1 40 U2 40 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 DEC 22 PY 2016 VL 540 IS 7634 BP 559 EP + DI 10.1038/nature20614 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG6XV UT WOS:000391190500046 ER PT J AU Shkrob, IA Pupek, KZ Gilbert, JA Trask, SE Ahraham, DP AF Shkrob, Ilya A. Pupek, Krzysztof Z. Gilbert, James A. Trask, Stephen E. Ahraham, Daniel P. TI Chemical Stability of Lithium 2-Trifluoromethyl-4,5-dicyanoimidazolide, an Electrolyte Salt for Li-Ion Cells SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID ZEOLITIC IMIDAZOLATE FRAMEWORKS; ALUMINUM CURRENT COLLECTORS; SI ANODES; PHOTOELECTRON-SPECTROSCOPY; CARBONATE ELECTROLYTES; REDUCTION-MECHANISMS; ETHYLENE CARBONATE; INTERFACE SEI; LITDI-SALT; BATTERIES AB Lithium hexafluorophosphate (LiPF6) is ubiquitous in commercial lithium-ion batteries, but it is hydrolytically unstable and corrosive on electrode surfaces. Using a more stable salt would confer multiple benefits for high-voltage operation, but many such electrolyte systems facilitate anodic dissolution and pitting corrosion of aluminum current collectors that negate their advantages. Lithium 2-trifluoromethyl-4,5-dicyanoirnidazolide (LiTDI) is a new salt that was designed specifically for high-voltage cells. In this study we demonstrate that in carbonate electrolytes, LiTDI prevents anodic dissolution of Al current collectors, which places it into a select group of corrosion inhibitors. However, we also demonstrate that LiTDI becomes reduced on lithiated graphite, undergoing sequential defluorination and yielding a thick and resistive solid-electrolyte interphase (SEI), which increases impedance and lowers electrode capacity. The mechanistic causes for this behavior are examined using computational chemistry methods in light of recent spectroscopic studies. We demonstrate that LiTDI reduction can be prevented by certain electrolyte additives, which include fluoroethylene carbonate, vinylene carbonate, and lithium bis(oxalato)borate. This beneficial: action is due to preferential reduction of these additives over LiTDI at a higher potential vs Li/Li+, so the resulting SEI can prevent the direct reduction of LiTDI at lower potentials on the graphite electrode. C1 [Shkrob, Ilya A.; Gilbert, James A.; Trask, Stephen E.; Ahraham, Daniel P.] Argonne Natl Lab, Mat Engn Res Facil, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Pupek, Krzysztof Z.] Argonne Natl Lab, Mat Engn Res Facil, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Shkrob, IA; Ahraham, DP (reprint author), Argonne Natl Lab, Mat Engn Res Facil, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM shkrob@anl.gov; abraham@anl.gov FU U.S. Department of Energy's Vehicle Technologies Program (DOE-VTP); US-DOE Office of Science, Division of Chemical Sciences, Geosciences, and Biosciences; Applied Battery Research (ABR) for Transportation Program; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy's Vehicle Technologies Program (DOE-VTP). Support from the US-DOE Office of Science, Division of Chemical Sciences, Geosciences, and Biosciences is also acknowledged. The electrodes and cells used in this article were fabricated at Argonne's Cell Analysis, Modeling, and Prototyping (CAMP) Facility; the electrolytes were prepared at Argonne's Materials Engineering Research Facility (MERF). Both facilities are supported within the core funding of the Applied Battery Research (ABR) for Transportation Program. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 55 TC 0 Z9 0 U1 21 U2 21 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 DEC 22 PY 2016 VL 120 IS 50 BP 28463 EP 28471 DI 10.1021/acs.jpcc.6b09837 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG0PV UT WOS:000390735600011 ER PT J AU Liu, DJ Zahariev, F Gordon, MS Evans, JW AF Liu, Da-Jiang Zahariev, Federico Gordon, Mark S. Evans, James W. TI Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice-Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100) SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID MONTE-CARLO-SIMULATION; AUGMENTED-WAVE METHOD; METAL-SURFACES; 1ST PRINCIPLES; PD SURFACES; BASIS-SET; ADSORPTION; KINETICS; DIFFUSION; OXYGEN AB Tailored multisite lattice-gas (msLG) models are developed for CO oxidation on Pd(100) at low-pressures. These models include multiple adsorption site types and superlattice adlayer ordering due to short-range exclusion for highly mobile reactant adspecies. However, they are simplified to neglect longer-range weaker adspecies interactions, so that the key energetic parameters are the CO desorption barrier and the reaction barrier. We discuss existing density functional theory results for these energies and present additional analysis for CO adsorption. After also including an appropriate nontrivial specification of the dynamics of adsorption onto mixed reactant adlayers, we develop rate equations for the reaction kinetics. Our formulation goes beyond traditional mean-field (MF) Langmuirian treatments by accounting for multiple adsorption sites and for the strong spatial correlations associated with superlattice ordering. Specifically, we utilize factorization approximations based on appropriate site motifs, and also Fade resummation of exact low-coverage expansions for sticking coefficients. Our beyond-MF rate equations are successful in accurately predicting key aspects of reactive steady-state behavior, and thus expand the utility of rate equation formulations in surface chemistry. This is confirmed by comparison with precise kinetic Monte Carlo simulation results. Specifically, we not only assess bistability and criticality observed for CO oxidation but also find more complex multistability associated with symmetry-breaking transitions in high-coverage CO adlayers. C1 [Liu, Da-Jiang; Zahariev, Federico; Gordon, Mark S.; Evans, James W.] US DOE, Ames Lab, Ames, IA 50011 USA. [Gordon, Mark S.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Evans, James W.] Iowa State Univ, Dept Math, Ames, IA 50011 USA. [Evans, James W.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Liu, DJ; Evans, JW (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.; Evans, JW (reprint author), Iowa State Univ, Dept Math, Ames, IA 50011 USA.; Evans, JW (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. EM dajiang@ameslab.gov; evans@ameslab.gov OI Evans, James/0000-0002-5806-3720 FU U.S. Department of Energy (USDOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory Chemical Physics program; USDOE by Iowa State University [DE-AC02-07CH11358] FX We thank M.W. Schmidt for useful suggestions regarding quantum chemistry analysis. This work was supported by the U.S. Department of Energy (USDOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory Chemical Physics program. We acknowledge the use of NERSC computational resources for analysis of CO adsorption energetics. The work was performed at Ames Lab oratory which is operated for the USDOE by Iowa State University under Contract No. DE-AC02-07CH11358. NR 60 TC 0 Z9 0 U1 9 U2 9 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 DEC 22 PY 2016 VL 120 IS 50 BP 28639 EP 28653 DI 10.1021/acs.jpcc.6b10102 PG 15 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG0PV UT WOS:000390735600029 ER PT J AU Zenyuk, IV Lamibrac, A Eller, J Parkinson, DY Marone, F Buchi, FN Weber, AZ AF Zenyuk, Iryna V. Lamibrac, Adrien Eller, Jens Parkinson, Dilworth Y. Marone, Federica Buchi, Felix N. Weber, Adam Z. TI Investigating Evaporation in Gas Diffusion Layers for Fuel Cells with X-ray Computed Tomography SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID MEMBRANE-ELECTRODE ASSEMBLIES; LIQUID WATER SATURATION; POROUS-MEDIA; PHYSICAL DEGRADATION; COLD START; TRANSPORT; MICROSCOPY; MODEL; NETWORK; PEFC AB Understanding evaporation in porous media and the associated water distribution for a given saturation is critical for optimizing many different technologies including polymer electrolyte fuel cells. In these devices, heat and mass-transport are coupled due to the two-phase '5 transport of water and operating temperatures from subzero to 80 degrees C. Especially critical is understanding phase change in the mixed wettability, carbon gas-diffusion layers (GDLs). While previous works have measured evaporation rates empirically for a given saturation, there remains a need to explore the mechanisms governing evaporation, which are tied directly to the internal water distribution. In this article, liquid-water evaporation rates in GDLs are measured in situ using synchrotron X-ray computed tomography (CT). X-ray CT allows visualizing the evaporating water-front 10-cation and interfacial water/air surface area, thereby enabling true surface-area based evaporation rates. It is found that the overall specific evaporation rate is essentially constant as a function of saturation and that the water/air interfacial area scales almost linearly with saturation. To isolate transport and kinetic contributions to the overall evaporation rate, we systematically varied gas flow rate and composition. A three-dimensional mathematical model with direct meshes of liquid-water evaporation fronts from the X-ray CT studies allowed for the determination that the evaporation is transport limited. The overall results provide insight into evaporation phenomena in porous media. C1 [Zenyuk, Iryna V.] Tufts Univ, Dept Mech Engn, Medford, MA 02155 USA. [Lamibrac, Adrien; Eller, Jens; Buchi, Felix N.] Paul Scherrer Inst, Electrochem Lab, CH-5232 Villigen, Switzerland. [Marone, Federica] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland. [Weber, Adam Z.] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Parkinson, Dilworth Y.] Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkleey, CA 94720 USA. RP Zenyuk, IV (reprint author), Tufts Univ, Dept Mech Engn, Medford, MA 02155 USA. EM iryna.zenyuk@tufts.edu RI Marone, Federica/J-4420-2013; Buchi, Felix/K-9247-2015; OI Buchi, Felix/0000-0002-3541-4591; Weber, Adam/0000-0002-7749-1624; Zenyuk, Iryna/0000-0002-1612-0475 FU Fuel Cell Performance and Durability Consortium (FC PAD) - Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, of the U.S. Department of Energy [DE-AC02-05CH11231]; Program Development Managers Dimitrios Papageorgopoulos and Greg Been; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Prof. Jeff Gostick for insightful discussions. This work was funded under the Fuel Cell Performance and Durability Consortium (FC PAD) funded by the Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, of the U.S. Department of Energy under contract number DE-AC02-05CH11231, Program Development Managers Dimitrios Papageorgopoulos and Greg Been. 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 work performed at PSI and SLS was carried out in the framework of the Swiss Competence Center for Energy Research (SCCER). Technical support by T. Gloor and M. Hottiger (both PSI) is gratefully acknowledged. NR 51 TC 0 Z9 0 U1 10 U2 10 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 DEC 22 PY 2016 VL 120 IS 50 BP 28701 EP 28711 DI 10.1021/acs.jpcc.6b10658 PG 11 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG0PV UT WOS:000390735600035 ER PT J AU Sifain, AE Bjorgaard, JA Myers, TW Veauthier, JM Chavez, DE Prezhdo, OV Scharff, RJ Tretiak, S AF Sifain, Andrew E. Bjorgaard, Josiah A. Myers, Thomas W. Veauthier, Jackie M. Chavez, David E. Prezhdo, Oleg V. Scharff, R. Jason Tretiak, Sergei TI Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID TRANSITION-METAL-COMPLEXES; EMITTING ELECTROCHEMICAL-CELLS; CYCLOMETALATED IRIDIUM(III) COMPLEXES; IGNITABLE PRIMARY EXPLOSIVES; EFFECTIVE CORE POTENTIALS; ELECTROLUMINESCENT DEVICES; BASIS-SET; MOLECULAR CALCULATIONS; 2-PHOTON ABSORPTION; ENERGETIC MATERIALS AB Time-dependent density functional theory was used to investigate optical absorption of novel Fe(II) coordination complexes with tetrazine ligands. These octahedral compounds absorb near-infrared (NIR) light and can be applied as secondary explosives with low laser-initiation thresholds compared to pentaerythritol tetranitrate. Herein, numerous ligand architectures are studied to determine relationships between molecular structure and optical absorption in order to tune the low-energy charge transfer (CT) band. Geometrical structures and vertical excitation energies calculated with the TPSSh density functional and 6-311G basis set are in excellent agreement with experiment, with a maximum deviation from UV-vis spectra of 0.10 eV. By altering molecular substituents of the ligand scaffold, the CT band can be tuned between 500 and 1100 nm. Additional conjugation in the ligand scaffold pushes the CT band into the NIR region of the spectrum. Triazolo-tetrazine ligands shift the CT band by approximately 0.70 eV relative to that of Fe(II) coordinated with bipyridine ligands. Oxygenated analogues of several compounds are also studied in order to predict optical response, while improving explosive performance. A natural population analysis suggests that the high nitrogen content of the ligand scaffolds in these energetic compounds lessens their metal-to-ligand charge transfer character compared to that of Fe(II) coordinated with bipyridine ligands. The proposed model quantum chemistry is used to establish structure property relationships for optical properties in this class of materials in order to make optical initiation with conventional lasers a more feasible approach. C1 [Sifain, Andrew E.; Prezhdo, Oleg V.] Univ Southern Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA. [Sifain, Andrew E.; Bjorgaard, Josiah A.; Tretiak, Sergei] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Bjorgaard, Josiah A.; Tretiak, Sergei] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Myers, Thomas W.; Veauthier, Jackie M.; Chavez, David E.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. [Prezhdo, Oleg V.] Univ Soouthern Calif, Dept Chem, Los Angeles, CA 90089 USA. [Scharff, R. Jason] Los Alamos Natl Lab, Explos Sci & Shock Phys Div, Los Alamos, NM 87545 USA. [Tretiak, Sergei] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. RP Tretiak, S (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA.; Tretiak, S (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Scharff, RJ (reprint author), Los Alamos Natl Lab, Explos Sci & Shock Phys Div, Los Alamos, NM 87545 USA.; Tretiak, S (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. EM scharff@lanl.gov; serg@lanl.gov RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU U.S. Department of Energy through the Los Alamos National Laboratory (LANL) LDRD Program; U.S. Department of Energy [DE-AC52-06NA25396]; US Department of Energy [DE-SC0014429] FX The authors acknowledge support of the U.S. Department of Energy through the Los Alamos National Laboratory (LANL) LDRD Program. LANL 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. This work was done in part at the Center for Nonlinear Studies (CNLS) and the Center for Integrated Nanotechnology (CINT) at LANL. We also acknowledge the LANL Institutional Computing (IC) program for providing computational resources. O.V.P. and A.E.S. acknowledge support of the US Department of Energy, Grant No. DE-SC0014429. A.E.S. thanks CNLS for their hospitality. NR 92 TC 2 Z9 2 U1 12 U2 12 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 DEC 22 PY 2016 VL 120 IS 50 BP 28762 EP 28773 DI 10.1021/acs.jpcc.6b10333 PG 12 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG0PV UT WOS:000390735600042 ER PT J AU Chappell, MD Li, RH Smith, SC Dressman, BA Tromiczak, EG Tripp, AE Blanco, MJ Vetman, T Quimby, SJ Matt, J Britton, TC Fivush, AM Schkeryantz, JM Mayhugh, D Erickson, JA Bures, MG Jaramillo, C Carpintero, M de Diego, JE Barberis, M Garcia-Cerrada, S Soriano, JF Antonysamy, S Atwell, S MacEwan, L Condon, B Sougias, C Wang, J Zhang, AP Conners, K Groshong, C Wasserman, SR Koss, JW Witkin, JM Li, X Overshiner, C Wafford, KA Seidel, W Wang, XS Heinz, BA Swanson, S Catlow, JT Bedwell, DW Monn, JA Mitch, CH Ornstein, PL AF Chappell, Mark D. Li, Renhua Smith, Stephon C. Dressman, Bruce A. Tromiczak, Eric G. Tripp, Allie E. Blanco, Maria-Jesus Vetman, Tatiana Quimby, Steven J. Matt, James Britton, Thomas C. Fivush, Adam M. Schkeryantz, Jeffrey M. Mayhugh, Daniel Erickson, Jon A. Bures, Mark G. Jaramillo, Carlos Carpintero, Mercedes Eugenio de Diego, Jose Barberis, Mario Garcia-Cerrada, Susana Soriano, Jose F. Antonysamy, Stephen Atwell, Shane MacEwan, Lain Condon, Bradley Sougias, Christine Wang, Jing Zhang, Aiping Conners, Kris Groshong, Chris Wasserman, Stephen R. Koss, John W. Witkin, Jeffrey M. Li, Xia Overshiner, Carl Wafford, Keith A. Seidel, Wesley Wang, Xu-Shan Heinz, Beverly A. Swanson, Steven Catlow, John T. Bedwell, David W. Monn, James A. Mitch, Charles H. Ornstein, Paul L. TI Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hyd roxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371 center dot HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity SO JOURNAL OF MEDICINAL CHEMISTRY LA English DT Article ID RESISTANT MAJOR DEPRESSION; GROUP-II; PHARMACOLOGICAL CHARACTERIZATION; MGLU2/3 RECEPTORS; TERM DEPRESSION; MOOD DISORDERS; PERFORANT PATH; DENTATE GYRUS; ANIMAL-MODELS; IN-VITRO AB As part of our ongoing efforts to identify novel ligands for the metabotropic glutamate 2 and 3 (mGlu(2/3)) receptors, we have incorporated substitution at the C3 and C4 positions of the (1.5,2R,SR,6R)-2-amino-bicydo[3.1.0]hexane-2,6-dicarboxylic acid scaffold to generate rnGlu(2/3) antagonists. Exploration of this structure-activity relationship (SAR) led to the identification of (15,2R,35,4S,A6R)-2-amino-3-[(3,4-difluorophenyl) sulfanylmethyl]-4-hydroxy-bicyclo [3.1.0] hexane-2,6-dicarboxylic acid hydrochloride (LY3020371 center dot HCl, 19f), a potent, selective, and maximally efficacious mGlu(2/3) antagonist. Further characterization of compound 19f binding to the human metabotropic 2 glutamate (hmGlu(2)) site was established by cocrystallization of this molecule with the amino terminal domain (ATD) of the hmGlu(2) receptor protein. The resulting cocrystal structure revealed the specific ligand protein interactions, which likely explain the high affinity of 19f for this site and support its functional mGlu(2) antagonist pharmacology. Further characterization of 19f in vivo demonstrated an antidepressant-like signature in the mouse forced-swim test (mFST) assay when brain levels of this compound exceeded the cellular mGlu(2) IC50 value. C1 [Chappell, Mark D.; Li, Renhua; Smith, Stephon C.; Dressman, Bruce A.; Tromiczak, Eric G.; Tripp, Allie E.; Blanco, Maria-Jesus; Vetman, Tatiana; Quimby, Steven J.; Matt, James; Britton, Thomas C.; Fivush, Adam M.; Schkeryantz, Jeffrey M.; Mayhugh, Daniel; Erickson, Jon A.; Bures, Mark G.; Monn, James A.; Mitch, Charles H.; Ornstein, Paul L.] Eli Lilly & Co, Discovery Chem Res & Technol Med Chem, Indianapolis, IN 46285 USA. [Wang, Xu-Shan; Heinz, Beverly A.] Eli Lilly & Co, Quantitat Biol, Indianapolis, IN 46285 USA. [Jaramillo, Carlos; Carpintero, Mercedes; Eugenio de Diego, Jose; Barberis, Mario; Garcia-Cerrada, Susana; Soriano, Jose F.] Ctr Invest Lilly SA, Discovery Chem Synth Grp, Avda Ind,30 Alcobendas, Madrid 28108, Spain. [Antonysamy, Stephen; Atwell, Shane; MacEwan, Lain; Condon, Bradley; Sougias, Christine; Wang, Jing; Zhang, Aiping; Conners, Kris; Groshong, Chris] Eli Lilly & Co, Lilly Biotechnol Ctr, Struct Biol, San Diego, CA 92121 USA. [Wasserman, Stephen R.; Koss, John W.] Eli Lilly & Co, Adv Photon Source, Argonne Natl Lab, Struct Biol, Bldg 438A,9700 South Cass Ave, Argonne, IL 60439 USA. [Wafford, Keith A.; Seidel, Wesley] Eli Lilly & Co, Neurosci Res, Erl Wood Manor, Sunninghill Rd, Windlesham GU20 6PH, Surrey, England. [Swanson, Steven; Catlow, John T.; Bedwell, David W.] Eli Lilly & Co, Drug Disposit, Indianapolis, IN 46285 USA. [Witkin, Jeffrey M.; Li, Xia; Overshiner, Carl] Eli Lilly & Co, Neurosci Res, Indianapolis, IN 46285 USA. RP Chappell, MD (reprint author), Eli Lilly & Co, Discovery Chem Res & Technol Med Chem, Indianapolis, IN 46285 USA. EM chappell_mark@lilly.com RI Blanco, Maria-Jesus/E-4313-2017 OI Blanco, Maria-Jesus/0000-0003-4333-365X FU DOE Office of Science [DE-AC02-06CH11357] FX The authors wish to thank Marijane Russell, Sonal T. Sojitra, David W. Smith, and Laura L. Morisco for support in the acquisition of the crystallographic data. 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 the Lilly Research Laboratories Collaborative Access Team (LRL-CAT) beamline at Sector 31 of the Advanced Photon Source was provided by Eli Lilly Company, which operates the facility. NR 65 TC 1 Z9 1 U1 3 U2 3 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 DEC 22 PY 2016 VL 59 IS 24 BP 10974 EP 10993 DI 10.1021/acs.jmedchem.6b01119 PG 20 WC Chemistry, Medicinal SC Pharmacology & Pharmacy GA EG0PU UT WOS:000390735500010 PM 28002967 ER PT J AU Rahman, A Majewski, PW Doerk, G Black, CT Yager, KG AF Rahman, Atikur Majewski, Pawel W. Doerk, Gregory Black, Charles T. Yager, Kevin G. TI Non-native three-dimensional block copolymer morphologies SO NATURE COMMUNICATIONS LA English DT Article ID THIN-FILMS; DIBLOCK COPOLYMERS; MONTE-CARLO; PATTERNS; CONFINEMENT; BLENDS; MELTS; THERMODYNAMICS; NANOPARTICLES; TRANSITION AB Self-assembly is a powerful paradigm, wherein molecules spontaneously form ordered phases exhibiting well-defined nanoscale periodicity and shapes. However, the inherent energyminimization aspect of self-assembly yields a very limited set of morphologies, such as lamellae or hexagonally packed cylinders. Here, we show how soft self-assembling materials-block copolymer thin films-can be manipulated to form a diverse library of previously unreported morphologies. In this iterative assembly process, each polymer layer acts as both a structural component of the final morphology and a template for directing the order of subsequent layers. Specifically, block copolymer films are immobilized on surfaces, and template successive layers through subtle surface topography. This strategy generates an enormous variety of three-dimensional morphologies that are absent in the native block copolymer phase diagram. C1 [Rahman, Atikur; Majewski, Pawel W.; Doerk, Gregory; Black, Charles T.; Yager, Kevin G.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Black, CT; Yager, KG (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM ctblack@bnl.gov; kyager@bnl.gov FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0012704] FX Research carried out at the Center for Functional Nanomaterials, and the National Synchrotron Light Source II, Brookhaven National Laboratory, which are supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704. We thank the Dow Chemical Company for providing the chemical brush material. NR 70 TC 1 Z9 1 U1 50 U2 50 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 DEC 22 PY 2016 VL 7 AR 13988 DI 10.1038/ncomms13988 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF4HK UT WOS:000390285600001 PM 28004774 ER PT J AU Talou, P Kawano, T Stetcu, I Lestone, JP McKigney, E Chadwick, MB AF Talou, P. Kawano, T. Stetcu, I. Lestone, J. P. McKigney, E. Chadwick, M. B. TI Late-time emission of prompt fission gamma rays SO PHYSICAL REVIEW C LA English DT Article ID NUCLEAR-DATA; CF-252; FRAGMENTS; PU-239(N,F); U-235(N,F); MODEL AB The emission of prompt fission gamma rays within a few nanoseconds to a few microseconds following the scission point is studied in the Hauser-Feshbach formalism applied to the deexcitation of primary excited fission fragments. Neutron and gamma-ray evaporations from fully accelerated fission fragments are calculated in competition at each stage of the decay, and the role of isomers in the fission products, before beta decay, is analyzed. The time evolution of the average total gamma-ray energy, the average total gamma-ray multiplicity, and the fragment-specific gamma-ray spectra is presented in the case of neutron-induced fission reactions of U-235 and Pu-239, as well as spontaneous fission of Cf-252. The production of specific isomeric states is calculated and compared to available experimental data. About 7% of all prompt fission. rays are predicted to be emitted between 10 ns and 5 mu s following fission, in the case of U-235 and Pu-239 (nth, f) reactions, and up to 3% in the case of Cf-252 spontaneous fission. The cumulative average total gamma-ray energy increases by 2% to 5% in the same time interval. Finally, those results are shown to be robust against significant changes in the model input parameters. C1 [Talou, P.; Kawano, T.; Stetcu, I.; Lestone, J. P.; McKigney, E.; Chadwick, M. B.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Talou, P (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM talou@lanl.gov FU National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; Office of Defense Nuclear Nonproliferation Research & Development (DNN R&D), National Nuclear Security Administration, US Department of Energy FX We would like to acknowledge stimulating discussions with S. Oberstedt, A. Oberstedt, F.-J. Hambsch, A. Gook, N. Carjan, M. Jandel, C. Walker, and A. Tonchev. This work was performed at Los Alamos National Laboratory, 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. This work was partly supported by the Office of Defense Nuclear Nonproliferation Research & Development (DNN R&D), National Nuclear Security Administration, US Department of Energy. NR 36 TC 0 Z9 0 U1 4 U2 4 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD DEC 22 PY 2016 VL 94 IS 6 AR 064613 DI 10.1103/PhysRevC.94.064613 PG 10 WC Physics, Nuclear SC Physics GA EF4AA UT WOS:000390265500001 ER PT J AU Clair, G Piehowski, PD Nicola, T Kitzmiller, JA Huang, EL Zink, EM Sontag, RL Orton, DJ Moore, RJ Carson, JP Smith, RD Whitsett, JA Corley, RA Ambalavanan, N Ansong, C AF Clair, Geremy Piehowski, Paul D. Nicola, Teodora Kitzmiller, Joseph A. Huang, Eric L. Zink, Erika M. Sontag, Ryan L. Orton, Daniel J. Moore, Ronald J. Carson, James P. Smith, Richard D. Whitsett, Jeffrey A. Corley, Richard A. Ambalavanan, Namasivayam Ansong, Charles TI Spatially-Resolved Proteomics: Rapid Quantitative Analysis of Laser Capture Microdissected Alveolar Tissue Samples SO SCIENTIFIC REPORTS LA English DT Article ID EPITHELIAL-MESENCHYMAL TRANSITION; IONIZATION-MASS-SPECTROMETRY; GLYCATION END-PRODUCTS; LUNG DEVELOPMENT; MOUSE LUNG; NANOELECTROSPRAY IONIZATION; LIQUID-CHROMATOGRAPHY; EPIGENETIC REGULATION; PULMONARY-FIBROSIS; LABEL-FREE AB Laser capture microdissection (LCM)-enabled region-specific tissue analyses are critical to better understand complex multicellular processes. However, current proteomics workflows entail several manual sample preparation steps and are challenged by the microscopic mass-limited samples generated by LCM, impacting measurement robustness, quantification and throughput. Here, we coupled LCM with a proteomics workflow that provides fully automated analysis of proteomes from microdissected tissues. Benchmarking against the current state-of-the-art in ultrasensitive global proteomics (FASP workflow), our approach demonstrated significant improvements in quantification (similar to 2-fold lower variance) and throughput (> 5 times faster). Using our approach we for the first time characterized, to a depth of > 3,400 proteins, the ontogeny of protein changes during normal lung development in microdissected alveolar tissue containing only 4,000 cells. Our analysis revealed seven defined modules of coordinated transcription factor-signaling molecule expression patterns, suggesting a complex network of temporal regulatory control directs normal lung development with epigenetic regulation fine-tuning pre-natal developmental processes. C1 [Clair, Geremy; Piehowski, Paul D.; Huang, Eric L.; Zink, Erika M.; Sontag, Ryan L.; Orton, Daniel J.; Moore, Ronald J.; Smith, Richard D.; Corley, Richard A.; Ansong, Charles] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Nicola, Teodora; Ambalavanan, Namasivayam] Univ Alabama Birmingham, Dept Pediat, Birmingham, AL 35249 USA. [Kitzmiller, Joseph A.; Whitsett, Jeffrey A.] Cincinnati Childrens Hosp Med Ctr, Div Pulm Biol, Cincinnati, OH 45229 USA. [Carson, James P.] Univ Texas Austin, Texas Adv Comp Ctr, Austin, TX 78712 USA. RP Ansong, C (reprint author), Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM charles.ansong@pnnl.gov RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Ambalavanan, Namasivayam/0000-0003-0731-9092; Piehowski, Paul/0000-0001-5108-2227 FU National Heart Lung Blood Institute of NIH [U01 HL122703, U01 HL122626, U01 HL122642]; National Institute of General Medical Sciences of NIH [P41 GM103493] FX Portions of this research were supported by grants from the National Heart Lung Blood Institute of NIH (U01 HL122703, U01 HL122626, and U01 HL122642) and National Institute of General Medical Sciences of NIH (P41 GM103493). Work was performed in W. R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a Department Of Energy (DOE) office of Biological and Environmental Research (BER) national user facility located at Pacific Northwest National Laboratory (PNNL). We thank Mr. Cortland Johnson for graphic art assistance in drawing images in Fig. 1. NR 72 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD DEC 22 PY 2016 VL 6 AR 39223 DI 10.1038/srep39223 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF4NH UT WOS:000390305700001 PM 28004771 ER PT J AU Williams, GJ Lee, S Walko, DA Watson, MA Jo, W Lee, DR Landahl, EC AF Williams, G. Jackson Lee, Sooheyong Walko, Donald A. Watson, Michael A. Jo, Wonhuyk Lee, Dong Ryeol Landahl, Eric C. TI Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering SO SCIENTIFIC REPORTS LA English DT Article ID FREE-ELECTRON LASER; 2-PHOTON ABSORPTION; SATURABLE ABSORBER; GAAS; DIFFRACTION; STRAIN; VISUALIZATION; TRANSISTOR; EMISSION; CRYSTALS AB Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of the crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes. C1 [Williams, G. Jackson; Watson, Michael A.; Landahl, Eric C.] De Paul Univ, Dept Phys, Chicago, IL 60614 USA. [Williams, G. Jackson; Jo, Wonhuyk] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Lee, Sooheyong] KRISS, Frontier Extreme Phys, Daejeon 305340, South Korea. [Lee, Sooheyong] UST, Dept Nanosci, Daejeon 305350, South Korea. [Walko, Donald A.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Jo, Wonhuyk; Lee, Dong Ryeol] Soong Sil Univ, Dept Phys, Seoul 06978, South Korea. RP Lee, S (reprint author), KRISS, Frontier Extreme Phys, Daejeon 305340, South Korea.; Lee, S (reprint author), UST, Dept Nanosci, Daejeon 305350, South Korea. EM sooheyong@gmail.com FU National Research Foundation of Korea [NRF-2016K1A3A7A09005386, NRF-2016R1A6B2A02005468]; DePaul University; Research Corporation for Science Advancement; Converging Research Center Program through the Ministry of Science, ICT and Future Planning [NRF-2014M1A7A1A01030128]; Argonne National Laboratory [DE-AC02-06CH11357]; [NRF-2016K1A3A7A09005585] FX S.L. and W.J. were supported by the National Research Foundation of Korea (NRF-2016K1A3A7A09005386 and NRF-2016R1A6B2A02005468). D.R.L. was supported by NRF-2016K1A3A7A09005585. E.C.L. was supported in part by a DePaul University URC research leave. E.C.L. and M.A.W. were supported by the Research Corporation for Science Advancement. R. Coleman made significant financial contributions to this project. The research was supported by the Converging Research Center Program through the Ministry of Science, ICT and Future Planning (NRF-2014M1A7A1A01030128). This research used resources of the Advanced Photon Source, 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. We acknowledge useful discussions with D.A. Reis. NR 50 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 DEC 22 PY 2016 VL 6 AR 39506 DI 10.1038/srep39506 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF4OE UT WOS:000390308700001 PM 28004757 ER PT J AU Nazarov, R Majevadia, JS Patel, M Wenman, MR Balint, DS Neugebauer, J Sutton, AP AF Nazarov, R. Majevadia, J. S. Patel, M. Wenman, M. R. Balint, D. S. Neugebauer, J. Sutton, A. P. TI First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in alpha-zirconium SO PHYSICAL REVIEW B LA English DT Article ID INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; AB-INITIO; IONIC-CRYSTALS; BASIS-SET; METALS; HCP AB The elastic dipole tensor is a fundamental quantity relating the elastic field and atomic structure of a point defect. We review three methods in the literature to calculate the dipole tensor and apply them to hydrogen in alpha-zirconium using density functional theory (DFT). The results are compared with the dipole tensor deduced from earlier experimental measurements of the lambda tensor for hydrogen in alpha-zirconium. There are significant errors with all three methods. We show that calculation of the lambda tensor, in combination with experimentally measured elastic constants and lattice parameters, yields dipole tensor components that differ from experimental values by only 10%-20%. There is evidence to suggest that current state-of-the-art DFT calculations underestimate bonding between hydrogen and alpha-zirconium. C1 [Nazarov, R.] Lawrence Livermore Natl Lab, Div Phys, 7000 East Ave, Livermore, CA 94550 USA. [Majevadia, J. S.; Patel, M.; Sutton, A. P.] Imperial Coll London, Dept Phys, Exhibit Rd, London SW7 2AZ, England. [Wenman, M. R.] Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England. [Balint, D. S.] Imperial Coll London, Dept Mech Engn, Exhibit Rd, London SW7 2AZ, England. [Neugebauer, J.] Max Planck Inst Eisenforsch GmbH, Max Planck Str, D-40237 Dusseldorf, Germany. RP Sutton, AP (reprint author), Imperial Coll London, Dept Phys, Exhibit Rd, London SW7 2AZ, England. EM a.sutton@imperial.ac.uk FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; EPSRC Centre for Doctoral Training on Theory and Simulation of Materials [EP/G036888/1]; Rolls-Royce plc FX Work by R.N. was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. J.S.M and M.P. were supported by the EPSRC Centre for Doctoral Training on Theory and Simulation of Materials funded through EP/G036888/1. M.P. also received support from Rolls-Royce plc. NR 33 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 DEC 21 PY 2016 VL 94 IS 24 AR 241112 DI 10.1103/PhysRevB.94.241112 PG 5 WC Physics, Condensed Matter SC Physics GA EN8FN UT WOS:000396236400001 ER PT J AU Kashif, MK Milhuisen, RA Nippe, M Hellerstedt, J Zee, DZ Duffy, NW Halstead, B De Angelis, F Fantacci, S Fuhrer, MS Chang, CJ Cheng, YB Long, JR Spiccia, L Bach, U AF Kashif, Muhammad K. Milhuisen, Rebecca A. Nippe, Michael Hellerstedt, Jack Zee, David Z. Duffy, Noel W. Halstead, Barry De Angelis, Filippo Fantacci, Simona Fuhrer, Michael S. Chang, Christopher J. Cheng, Yi-Bing Long, Jeffrey R. Spiccia, Leone Bach, Udo TI Cobalt Polypyridyl Complexes as Transparent SolutionProcessable Solid- State Charge Transport Materials SO ADVANCED ENERGY MATERIALS LA English DT Article ID SENSITIZED SOLAR-CELLS; LIGHT-EMITTING-DIODES; ELECTROLYTES; PERFORMANCE AB Charge transport materials (CTMs) are traditionally inorganic semiconductors or metals. However, over the past few decades, new classes of solution-processable CTMs have evolved alongside new concepts for fabricating electronic devices at low cost and with exceptional properties. The vast majority of these novel materials are organic compounds and the use of transition metal complexes in electronic applications remains largely unexplored. Here, a solution-processable solid-state charge transport material composed of a blend of [Co(bpyPY4)](OTf)(2) and Co(bpyPY4)](OTf)(3) where bpyPY4 is the hexadentate ligand 6,6'-bis(1,1-di(pyridin-2-yl) ethyl)-2,2'-bipyridine and OTf-is the trifluoromethanesulfonate anion is reported. Surprisingly, these films exhibit a negative temperature coefficient of conductivity (d sigma/dT) and non-Arrhenius behavior, with respectable solid-state conductivities of 3.0 S m(-1) at room temperature and 7.4 S m(-1) at 4.5 K. When employed as a CTM in a solid-state dye-sensitized solar cell, these largely amorphous, transparent films afford impressive solar energy conversion efficiencies of up to 5.7%. Organic-inorganic hybrid materials with negative temperature coefficients of conductivity generally feature extended flat p-systems with strong p-p interactions or high crystallinity. The lack of these features promotes [Co(bpyPY4)](OTf)(2+x) films as a new class of CTMs with a unique charge transport mechanism that remains to be explored. C1 [Kashif, Muhammad K.; Milhuisen, Rebecca A.; Cheng, Yi-Bing; Bach, Udo] Monash Univ, Dept Mat Sci & Engn, Clayton, Vic 3800, Australia. [Nippe, Michael; Zee, David Z.; Chang, Christopher J.; Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Nippe, Michael; Chang, Christopher J.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Nippe, Michael] Texas A&M Univ, Dept Chem, College Stn, TX 77840 USA. [Hellerstedt, Jack; Fuhrer, Michael S.] Monash Univ, Sch Phys, Clayton, Vic 3800, Australia. [Hellerstedt, Jack; Fuhrer, Michael S.] Monash Univ, Monash Ctr Atom Thin Mat, Clayton, Vic 3800, Australia. [Hellerstedt, Jack; Fuhrer, Michael S.] Univ Maryland, Ctr Nanophys & Adv Mat, College Pk, MD 20742 USA. [Duffy, Noel W.; Halstead, Barry; Bach, Udo] CSIRO, Clayton, Vic 3169, Australia. [De Angelis, Filippo; Fantacci, Simona] CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, Via Elce di Sotto 8, I-06123 Perugia, Italy. [De Angelis, Filippo] Ist Italiano Tecnol, CompuNet, Via Morego 30, I-16163 Genoa, Italy. [Chang, Christopher J.] Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. [Chang, Christopher J.] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Spiccia, Leone] Monash Univ, Sch Chem, Clayton, Vic 3800, Australia. RP Bach, U (reprint author), Monash Univ, Dept Mat Sci & Engn, Clayton, Vic 3800, Australia.; Bach, U (reprint author), CSIRO, Clayton, Vic 3169, Australia.; Spiccia, L (reprint author), Monash Univ, Sch Chem, Clayton, Vic 3800, Australia. EM leone.spiccia@monash.edu; udo.bach@monash.edu RI Bach, Udo/F-3880-2012 FU Australian Government through the Australian Research Council (ARC); Australian Renewable Energy Agency (ARENA); CSIRO; ARC Laureate Fellowship [FL120100038]; U.S. NSF [DMR-11-05224]; DOE/LBNL [DE-AC02-05CH11231]; FWP [CH030201]; NSF [CHE-1464841] FX This study was supported by the Australian Government through the Australian Research Council (ARC) and the Australian Renewable Energy Agency (ARENA). The CSIRO provided support through the OCE Science Leader program. M.S.F. was supported by an ARC Laureate Fellowship FL120100038. J.H. was supported by U.S. NSF Award No. DMR-11-05224. Contributions of M.N. and C.J.C. were supported by DOE/LBNL DE-AC02-05CH11231 and FWP CH030201. C.J.C. is an Investigator with the Howard Hughes Medical Institute. Contributions of D.Z.Z. and J.R.L. were supported by NSF Grant No. CHE-1464841. The authors thank Prof. Keith Murray and Dr. Boujemaa Moubaraki for the magnetic and conductivity measurements and valuable discussions. Part of this work was performed at the Melbourne Centre for Nanofabrication (MCN) in the Victorian Node of the Australian National Fabrication Facility (ANFF). NR 26 TC 0 Z9 0 U1 0 U2 0 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 DEC 21 PY 2016 VL 6 IS 24 AR 1600874 DI 10.1002/aenm.201600874 PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9LA UT WOS:000396320500003 ER PT J AU Larson, BW Reid, OG Coffey, DC Avdoshenko, SM Popov, AA Boltalina, OV Strauss, SH Kopidakis, N Rumbles, G AF Larson, Bryon W. Reid, Obadiah G. Coffey, David C. Avdoshenko, Stanislav M. Popov, Alexey A. Boltalina, Olga V. Strauss, Steven H. Kopidakis, Nikos Rumbles, Garry TI Inter-Fullerene Electronic Coupling Controls the Efficiency of Photoinduced Charge Generation in Organic Bulk Heterojunctions SO ADVANCED ENERGY MATERIALS LA English DT Article ID POLYMER SOLAR-CELLS; CONJUGATED POLYMERS; RATIONAL DESIGN; BIS-ADDUCTS; POLY(3-HEXYLTHIOPHENE); PERFORMANCE; MORPHOLOGY; SEPARATION; ACCEPTOR; ENERGY AB Photoinduced charge generation (PCG) dynamics are notoriously difficult to correlate with specific molecular properties in device relevant polymer: fullerene organic photovoltaic blend films due to the highly complex nature of the solid state blend morphology. Here, this study uses six judiciously selected trifluoromethylfullerenes blended with the prototypical polymer poly(3-hexylthiophene) and measure the PCG dynamics in 50 fs-500 ns time scales with time-resolved microwave conductivity and femtosecond transient absorption spectroscopy. The isomeric purity and thorough chemical characterization of the fullerenes used in this study allow for a detailed correlation between molecular properties, driving force, local intermolecular electronic coupling and, ultimately, the efficiency of PCG yield. The findings show that the molecular design of the fullerene not only determines inter-fullerene electronic coupling, but also influences the decay dynamics of free holes in the donor phase even when the polymer microstructure remains unchanged. C1 [Larson, Bryon W.; Boltalina, Olga V.; Strauss, Steven H.; Rumbles, Garry] Colorado State Univ, Dept Chem, 200 W Lake St, Ft Collins, CO 80523 USA. [Larson, Bryon W.; Reid, Obadiah G.; Coffey, David C.; Kopidakis, Nikos; Rumbles, Garry] Natl Renewable Energy Lab, Chem & Nanosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Coffey, David C.] Warren Wilson Coll, Dept Chem & Phys, Swannanoa, NC 28778 USA. [Avdoshenko, Stanislav M.; Popov, Alexey A.] Liebniz Inst Solid State & Mat Res, D-01069 Dresden, Germany. RP Rumbles, G (reprint author), Colorado State Univ, Dept Chem, 200 W Lake St, Ft Collins, CO 80523 USA.; Rumbles, G (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM garry.rumbles@nrel.gov RI Popov, Alexey/A-9937-2011; OI Popov, Alexey/0000-0002-7596-0378; Rumbles, Garry/0000-0003-0776-1462; REID, OBADIAH/0000-0003-0646-3981 FU Solar Photochemistry Program, Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) [DE-AC36-08GO28308]; NSF [CHE-1012468, CHE-1362302] FX We appreciate funding for support for this project from the Solar Photochemistry Program, Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy (DOE), through contract DE-AC36-08GO28308 to NREL. In addition, O.V.B. and S.H.S. acknowledge funding from the NSF (grants CHE-1012468 and CHE-1362302) for the synthesis, purification and characterization of the fullerene samples. The acknowledgement section was missing in the originally published manuscript. This was added on December 21, 2016. NR 66 TC 0 Z9 0 U1 3 U2 3 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 DEC 21 PY 2016 VL 6 IS 24 AR 1601427 DI 10.1002/aenm.201601427 PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9LA UT WOS:000396320500021 ER PT J AU Senguttuvan, P Han, SD Kim, S Lipson, AL Tepavcevic, S Fister, TT Bloom, ID Burrell, AK Johnson, CS AF Senguttuvan, Premkumar Han, Sang-Don Kim, Soojeong Lipson, Albert L. Tepavcevic, Sanja Fister, Timothy T. Bloom, Ira D. Burrell, Anthony K. Johnson, Christopher S. TI A High Power Rechargeable Nonaqueous Multivalent Zn/V2O5 Battery SO ADVANCED ENERGY MATERIALS LA English DT Article ID SODIUM-ION BATTERIES; HIGH-ENERGY DENSITY; INTERCALATION MECHANISM; ZINC BATTERIES; MAGNESIUM; CATHODE; V2O5; INSERTION; ELECTROLYTES; ALPHA-MNO2 C1 [Senguttuvan, Premkumar; Han, Sang-Don; Kim, Soojeong; Lipson, Albert L.; Tepavcevic, Sanja; Fister, Timothy T.; Burrell, Anthony K.; Johnson, Christopher S.] Argonne Natl Lab, Joint Ctr Energy Storage Res, 9700 S Cass Ave, Argonne, IL 60439 USA. [Senguttuvan, Premkumar; Han, Sang-Don; Kim, Soojeong; Lipson, Albert L.; Fister, Timothy T.; Bloom, Ira D.; Burrell, Anthony K.; Johnson, Christopher S.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Tepavcevic, Sanja] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Johnson, CS (reprint author), Argonne Natl Lab, Joint Ctr Energy Storage Res, 9700 S Cass Ave, Argonne, IL 60439 USA.; Johnson, CS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM cjohnson@anl.gov RI BM, MRCAT/G-7576-2011 FU Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub - U.S. Department of Energy, Office of Science, Basic Energy Sciences; Argonne, a U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; DOE Office of Science [DE-AC02-06CH11357] FX P.S. and S.-D.H. contributed equally to this work. The authors thank Dr. B. Genorio for solvent purification. This work was supported as part of the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. The submitted manuscript was created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, was operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. MRCAT operations were supported by the Department of Energy and the MRCAT member institutions. 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 32 TC 3 Z9 3 U1 13 U2 13 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 DEC 21 PY 2016 VL 6 IS 24 AR 1600826 DI 10.1002/aenm.201600826 PG 6 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9LA UT WOS:000396320500001 ER PT J AU Xie, YY Wang, H Xu, GL Wang, JJ Sheng, HP Chen, ZH Ren, Y Sun, CJ Wen, JG Wang, J Miller, DJ Lu, J Amine, K Ma, ZF AF Xie, Yingying Wang, Hong Xu, Guiliang Wang, Jiajun Sheng, Huaping Chen, Zonghai Ren, Yang Sun, Cheng-Jun Wen, Jianguo Wang, Jun Miller, Dean J. Lu, Jun Amine, Khalil Ma, Zi-Feng TI In Operando XRD and TXM Study on the Metastable Structure Change of NaNi1/3Fe1/3Mn1/3O2 under Electrochemical Sodium-Ion Intercalation SO ADVANCED ENERGY MATERIALS LA English DT Article ID POSITIVE ELECTRODE; CATHODE MATERIALS; ENERGY-STORAGE; PRUSSIAN BLUE; BATTERIES; INSERTION C1 [Xie, Yingying; Wang, Hong; Ma, Zi-Feng] Shanghai Jiao Tong Univ, Dept Chem Engn, Shanghai 200240, Peoples R China. [Xie, Yingying; Xu, Guiliang; Chen, Zonghai; Lu, Jun; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Wang, Jiajun; Wang, Jun] Brookhaven Natl Lab, Photon Sci Directorate, Bldg 744 Ring Rd, Upton, NY 11973 USA. [Sheng, Huaping; Wen, Jianguo; Miller, Dean J.] Argonne Natl Lab, Electron Microscopy Ctr, Ctr Nanoscale Mat, 9700 S Cass Ave, Lemont, IL 60439 USA. [Ren, Yang; Sun, Cheng-Jun] Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Lemont, IL 60439 USA. RP Ma, ZF (reprint author), Shanghai Jiao Tong Univ, Dept Chem Engn, Shanghai 200240, Peoples R China.; Lu, J; Amine, K (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM junlu@anl.gov; amine@anl.gov; zfma@sjtu.edu.cn RI XU, GUILIANG/F-3804-2017 FU U.S. Department of Energy [DE-AC0206CH11357]; Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE); Natural Science Foundation of China [21336003, 21573147, 21506123]; 973 Program of China [2014CB239703]; DOE Office of Science [DE-AC02-06CH11357]; DOE [DE-SC0012704]; Electron Microscopy Center in the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility [DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy under Contract DE-AC0206CH11357 with the main support provided by the Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE). This work also was supported by the Natural Science Foundation of China (21336003, 21573147, and 21506123), 973 Program of China (2014CB239703). 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 APS Beamline 8BM was in part supported by the National Synchrotron Light Source II, Brookhaven National Laboratory, under DOE Contract No. DE-SC0012704. Electron microscopy was carried out in the Electron Microscopy Center in the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility under Contract No. DE-AC02-06CH11357. NR 26 TC 0 Z9 0 U1 4 U2 4 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 DEC 21 PY 2016 VL 6 IS 24 AR 1601306 DI 10.1002/aenm.201601306 PG 5 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9LA UT WOS:000396320500015 ER PT J AU Yuan, ZK Chen, SY Xie, Y Park, JS Xiang, HJ Gong, XG Wei, SH AF Yuan, Zhen-Kun Chen, Shiyou Xie, Yun Park, Ji-Sang Xiang, Hongjun Gong, Xin-Gao Wei, Su-Huai TI Na-Diffusion Enhanced p- type Conductivity in Cu(In, Ga) Se-2: A New Mechanism for Efficient Doping in Semiconductors SO ADVANCED ENERGY MATERIALS LA English DT Article ID FILM SOLAR-CELLS; CU(IN,GA)SE-2 THIN-FILMS; POLYCRYSTALLINE CU(IN,GA)SE-2; 1ST-PRINCIPLES CALCULATIONS; POSTDEPOSITION TREATMENT; ELECTRONIC-PROPERTIES; ATOM-PROBE; SODIUM; DEFECTS; CUINSE2 C1 [Yuan, Zhen-Kun; Xie, Yun; Xiang, Hongjun; Gong, Xin-Gao] Fudan Univ, State Key Lab Surface Phys, Key Lab Computat Phys Sci MOE, Shanghai 200433, Peoples R China. [Yuan, Zhen-Kun; Xie, Yun; Xiang, Hongjun; Gong, Xin-Gao] Fudan Univ, Dept Phys, Collaborat Innovat Ctr Adv Microstruct, Shanghai 200433, Peoples R China. [Chen, Shiyou] East China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China. [Chen, Shiyou] Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China. [Park, Ji-Sang] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Wei, Su-Huai] Beijing Computat Sci Res Ctr, Beijing 100094, Peoples R China. RP Chen, SY (reprint author), East China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China.; Chen, SY (reprint author), Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China. EM chensy@ee.ecnu.edu.cn FU Special Funds for Major State Basic Research; National Natural Science Foundation of China (NSFC); international collaboration project of MOST; NSFC [61574059]; Shanghai Rising-Star Program [14QA1401500]; Shu-Guang program; CC of ECNU FX This work was partially supported by the Special Funds for Major State Basic Research, the National Natural Science Foundation of China (NSFC), and the international collaboration project of MOST. S.C. was supported by the NSFC under Grant No. 61574059, Shanghai Rising-Star Program (Grant No. 14QA1401500), Shu-Guang program, and the CC of ECNU. NR 71 TC 0 Z9 0 U1 6 U2 6 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 DEC 21 PY 2016 VL 6 IS 24 AR 1601191 DI 10.1002/aenm.201601191 PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EN9LA UT WOS:000396320500010 ER PT J AU Bent, ZW Poorey, K LaBauve, AE Hamblin, R Williams, KP Meagher, RJ AF Bent, Zachary W. Poorey, Kunal LaBauve, Annette E. Hamblin, Rachelle Williams, Kelly P. Meagher, Robert J. TI A Rapid Spin Column-Based Method to Enrich Pathogen Transcripts from Eukaryotic Host Cells Prior to Sequencing SO PLoS One LA English DT Article ID CARBAPENEM-RESISTANT ENTEROBACTERIACEAE; DUAL RNA-SEQ; KLEBSIELLA-PNEUMONIAE; GENE-EXPRESSION; SALMONELLA-ENTERICA; SELECTIVE CAPTURE; ESCHERICHIA-COLI; VIRULENCE FACTOR; INFECTION; MACROPHAGES AB When analyzing pathogen transcriptomes during the infection of host cells, the signal-to-background (pathogen-to-host) ratio of nucleic acids (NA) in infected samples is very small. Despite the advancements in next-generation sequencing, the minute amount of pathogen NA makes standard RNA-seq library preps inadequate for effective gene-level analysis of the pathogen in cases with low bacterial loads. In order to provide a more complete picture of the pathogen transcriptome during an infection, we developed a novel pathogen enrichment technique, which can enrich for transcripts from any cultivable bacteria or virus, using common, readily available laboratory equipment and reagents. To evenly enrich for pathogen transcripts, we generate biotinylated pathogen-targeted capture probes in an enzymatic process using the entire genome of the pathogen as a template. The capture probes are hybridized to a strand-specific cDNA library generated from an RNA sample. The biotinylated probes are captured on a monomeric avidin resin in a miniature spin column, and enriched pathogen-specific cDNA is eluted following a series of washes. To test this method, we performed an in vitro time-course infection using Klebsiella pneumoniae to infect murine macrophage cells. K. pneumoniae transcript enrichment efficiency was evaluated using RNA-seq. Bacterial transcripts were enriched up to similar to 400-fold, and allowed the recovery of transcripts from similar to 2000-3600 genes not observed in untreated control samples. These additional transcripts revealed interesting aspects of K. pneumoniae biology including the expression of putative virulence factors and the expression of several genes responsible for antibiotic resistance even in the absence of drugs. C1 [Bent, Zachary W.; Poorey, Kunal; Hamblin, Rachelle; Williams, Kelly P.] Sandia Natl Labs, Dept Syst Biol, Livermore, CA 94551 USA. [LaBauve, Annette E.; Meagher, Robert J.] Sandia Natl Labs, Biotechnol & Bioengn Dept, Livermore, CA 94551 USA. [Bent, Zachary W.] 10X Genom, Pleasanton, CA 94566 USA. RP Bent, ZW (reprint author), Sandia Natl Labs, Dept Syst Biol, Livermore, CA 94551 USA.; Meagher, RJ (reprint author), Sandia Natl Labs, Biotechnol & Bioengn Dept, Livermore, CA 94551 USA.; Bent, ZW (reprint author), 10X Genom, Pleasanton, CA 94566 USA. EM zachwbent@gmail.com; rmeaghe@sandia.gov FU Sandia National Laboratories Laboratory Directed Research and Development (LDRD) [173021]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was funded by Sandia National Laboratories Laboratory Directed Research and Development (LDRD) Project 173021 (RJM). 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. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 51 TC 0 Z9 0 U1 5 U2 5 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 DEC 21 PY 2016 VL 11 IS 12 AR e0168788 DI 10.1371/journal.pone.0168788 PG 16 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EI9TW UT WOS:000392853100069 PM 28002481 ER PT J AU Barnard, E Shi, BC Kang, DZ Craft, N Li, HY AF Barnard, Emma Shi, Baochen Kang, Dezhi Craft, Noah Li, Huiying TI The balance of metagenomic elements shapes the skin microbiome in acne and health SO SCIENTIFIC REPORTS LA English DT Article ID PROPIONIBACTERIUM-ACNES; MOLECULAR ANALYSIS; PSORIATIC LESIONS; GENOME SEQUENCE; BACTERIAL BIOTA; VULGARIS; SURFACE; BARRIER; DISEASE; STAPHYLOCOCCUS AB Studies have emphasized the importance of disease-associated microorganisms in perturbed communities, however, the protective roles of commensals are largely under recognized and poorly understood. Using acne as a model disease, we investigated the determinants of the overall virulence property of the skin microbiota when disease-and health-associated organisms coexist in the community. By ultra-deep metagenomic shotgun sequencing, we revealed higher relative abundances of propionibacteria and Propionibacterium acnes phage in healthy skin. In acne patients, the microbiome composition at the species level and at P. acnes strain level was more diverse than in healthy individuals, with enriched virulence-associated factors and reduced abundance of metabolic synthesis genes. Based on the abundance profiles of the metagenomic elements, we constructed a quantitative prediction model, which classified the clinical states of the host skin with high accuracy in both our study cohort (85%) and an independent sample set (86%). Our results suggest that the balance between metagenomic elements, not the mere presence of disease-associated strains, shapes the overall virulence property of the skin microbiota. This study provides new insights into the microbial mechanism of acne pathogenesis and suggests probiotic and phage therapies as potential acne treatments to modulate the skin microbiota and to maintain skin health. C1 [Barnard, Emma; Shi, Baochen; Kang, Dezhi; Li, Huiying] Univ Calif Los Angeles, David Geffen Sch Med, Crump Inst Mol Imaging, Dept Mol & Med Pharmacol, Los Angeles, CA 90095 USA. [Craft, Noah] Harbor UCLA Med Ctr, Los Angeles Biomed Res Inst, Torrance, CA 90509 USA. [Li, Huiying] Univ Calif Los Angeles, DOE Inst Genom & Prote, Los Angeles, CA USA. RP Li, HY (reprint author), Univ Calif Los Angeles, David Geffen Sch Med, Crump Inst Mol Imaging, Dept Mol & Med Pharmacol, Los Angeles, CA 90095 USA.; Li, HY (reprint author), Univ Calif Los Angeles, DOE Inst Genom & Prote, Los Angeles, CA USA. EM huiying@ucla.edu FU NIH grant from NIGMS [R01GM099530]; NIH grant from NIAMS [UH2AR057503] FX We thank Marie C. Erfe, Bor-Han Chiu, and Emily Curd for their efforts in subject recruitment, sample collection, and technical support. We also thank the UCLA Broad Stem Cell Research Center (BSCRC) and UCLA GenoSeq core for sequencing services. Research was funded by the NIH grants R01GM099530 from NIGMS and UH2AR057503 from NIAMS. NR 72 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD DEC 21 PY 2016 VL 6 AR 39491 DI 10.1038/srep39491 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF3BV UT WOS:000390200400002 PM 28000755 ER PT J AU VanDelinder, V Adams, PG Bachand, GD AF VanDelinder, Virginia Adams, Peter G. Bachand, George D. TI Mechanical splitting of microtubules into protofilament bundles by surface-bound kinesin-1 SO SCIENTIFIC REPORTS LA English DT Article ID TUBULIN PROTOFILAMENTS; GTP HYDROLYSIS; PROTEINS; TAXOL; NANOTECHNOLOGY; DYNAMICS; MOTILITY; DEVICES; BIOLOGY AB The fundamental biophysics of gliding microtubule (MT) motility by surface-tethered kinesin-1 motor proteins has been widely studied, as well as applied to capture and transport analytes in bioanalytical microdevices. In these systems, phenomena such as molecular wear and fracture into shorter MTs have been reported due the mechanical forces applied on the MT during transport. In the present work, we show that MTs can be split longitudinally into protofilament bundles (PFBs) by the work performed by surface-bound kinesin motors. We examine the properties of these PFBs using several techniques (e. g., fluorescence microscopy, SEM, AFM), and show that the PFBs continue to be mobile on the surface and display very high curvature compared to MT. Further, higher surface density of kinesin motors and shorter kinesin-surface tethers promote PFB formation, whereas modifying MT with GMPCPP or higher paclitaxel concentrations did not affect PFB formation. C1 [VanDelinder, Virginia; Bachand, George D.] Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800,MS 1303, Albuquerque, NM 87185 USA. [Adams, Peter G.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Adams, Peter G.] Univ Leeds, Sch Phys & Astron, Leeds LS2 9JT, W Yorkshire, England. RP Bachand, GD (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800,MS 1303, Albuquerque, NM 87185 USA. EM gdbacha@sandia.gov FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (BES-MSE); Photosynthetic Antenna Research Center (PARC); Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DESC0001035]; U.S. Department of Energy (DOE) Office of Science [RA 2013A0021]; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank Bonnie MacKenzie for help with the SEM imaging, and Drs. Joe Howard and Stefan Diez for kindly providing the GFP-kinesin plasmid. We also thank Marlene Bachand and Walter Paxton for their useful discussion, comments and suggestions. VV and GDB were supported by funding through the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (BES-MSE). Work by P.G.A. was supported by Photosynthetic Antenna Research Center (PARC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DESC0001035. 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 (user project number RA 2013A0021). 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. 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 38 TC 0 Z9 0 U1 9 U2 9 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD DEC 21 PY 2016 VL 6 AR 39408 DI 10.1038/srep39408 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF3FF UT WOS:000390209400002 PM 28000714 ER PT J AU Nowicki, SMJ Payne, A Larour, E Seroussi, H Goelzer, H Lipscomb, W Gregory, J Abe-Ouchi, A Shepherd, A AF Nowicki, Sophie M. J. Payne, Anthony Larour, Eric Seroussi, Helene Goelzer, Heiko Lipscomb, William Gregory, Jonathan Abe-Ouchi, Ayako Shepherd, Andrew TI Ice Sheet Model Intercomparison Project (ISMIP6) contribution to CMIP6 SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID SURFACE MASS-BALANCE; FUTURE SEA-LEVEL; EARTH-SYSTEM-MODEL; REGIONAL CLIMATE MODELS; MULTIMODEL PROJECTIONS; SPATIAL SENSITIVITIES; ENVIRONMENTAL-CHANGE; EXPERIMENTAL-DESIGN; ELEVATION FEEDBACK; GREENLAND AB Reducing the uncertainty in the past, present, and future contribution of ice sheets to sea-level change requires a coordinated effort between the climate and glaciology communities. The Ice Sheet Model Intercomparison Project for CMIP6 (ISMIP6) is the primary activity within the Coupled Model Intercomparison Project - phase 6 (CMIP6) focusing on the Greenland and Antarctic ice sheets. In this paper, we describe the framework for ISMIP6 and its relationship with other activities within CMIP6. The ISMIP6 experimental design relies on CMIP6 climate models and includes, for the first time within CMIP, coupled ice-sheet-climate models as well as standalone ice-sheet models. To facilitate analysis of the multi-model ensemble and to generate a set of standard climate inputs for standalone ice-sheet models, ISMIP6 defines a protocol for all variables related to ice sheets. ISMIP6 will provide a basis for investigating the feedbacks, impacts, and sea-level changes associated with dynamic ice sheets and for quantifying the uncertainty in ice-sheet-sourced global sea-level change. C1 [Nowicki, Sophie M. J.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Payne, Anthony] Univ Bristol, Sch Geog Sci, Bristol BS8 1SS, Avon, England. [Larour, Eric; Seroussi, Helene] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Goelzer, Heiko] Univ Utrecht, Inst Marine & Atmospher Res, NL-3584 CC Utrecht, Netherlands. [Goelzer, Heiko] Univ Libre Bruxelles, Lab Glaciol, CP160-03,Ave Roosevelt 50, B-1050 Brussels, Belgium. [Lipscomb, William] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Gregory, Jonathan] Univ Reading, Dept Meteorol, Reading RG6 6BB, Berks, England. [Gregory, Jonathan] Met Off Hadley Ctr, Exeter EX1 3BP, Devon, England. [Abe-Ouchi, Ayako] Univ Tokyo, Atmosphere & Ocean Res Inst, Kashiwa, Chiba 2778564, Japan. [Abe-Ouchi, Ayako] Japan Agcy Marine Earth Sci & Technol, Yokohama, Kanagawa, Japan. [Shepherd, Andrew] Univ Leeds, Sch Earth & Environm, Leeds LS2 9JT, W Yorkshire, England. RP Nowicki, SMJ (reprint author), NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. EM sophie.nowicki@nasa.gov OI Gregory, Jonathan/0000-0003-1296-8644; Goelzer, Heiko/0000-0002-5878-9599 FU Climate and Cryosphere (CliC) Project; World Climate Research Programme (WCRP); Netherlands Earth System Science Centre (NESSC); Dutch Ministry of Education, Culture and Science (OCW) [024.002.001]; NASA Cryospheric Science Program; NASA Modeling Analysis and Prediction Program; Regional and Global Climate Modeling program of the Office of Biological and Environmental Research within the US Department of Energy's Office of Science; NERC Centre for Polar Observation and Modelling (CPOM) FX We thank the CMIP6 panel members for their continuous leadership of the CMIP6 effort, the Working Group on Coupled Modeling (WGCM) Infrastructure Panel (WIP) for overseeing the CMIP6 and ISMIP6 infrastructure, and in particular Martin Juckes and Alison Pamment for their help with the ISMIP6 data request, and Karl Taylor for sharing his wisdom on CMIP experiment protocols. We thank the current ISMIP6 members, the modeling groups, and the wider glaciology community for their contribution in the ISMIP6 design. We acknowledge the Climate and Cryosphere (CliC) Project and the World Climate Research Programme (WCRP) for their guidance, support, and sponsorship. Heiko Goelzer has received funding from the program of the Netherlands Earth System Science Centre (NESSC), financially supported by the Dutch Ministry of Education, Culture and Science (OCW) under grant no. 024.002.001. Sophie Nowicki, Helene Seroussi, and Eric Larour were supported by grants from the NASA Cryospheric Science Program and the NASA Modeling Analysis and Prediction Program. William Lipscomb was supported by the Regional and Global Climate Modeling program of the Office of Biological and Environmental Research within the US Department of Energy's Office of Science. Anthony Payne is supported by the NERC Centre for Polar Observation and Modelling (CPOM). We thank our topical editor Philippe Huybrechts, our reviewers Christian Rodehacke and Xylar Asay-Davis, and everyone who contributed to the open discussion for constructive comments. NR 133 TC 0 Z9 0 U1 5 U2 5 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PD DEC 21 PY 2016 VL 9 IS 12 BP 4521 EP 4545 DI 10.5194/gmd-9-4521-2016 PG 25 WC Geosciences, Multidisciplinary SC Geology GA EH2EF UT WOS:000391579600002 ER PT J AU Althammer, M Singh, AV Keshavarz, S Yurtisigi, MK Mishra, R Borisevich, AY LeClair, P Gupta, A AF Althammer, Matthias Singh, Amit Vikam Keshavarz, Sahar Yurtisigi, Mehmet Kenan Mishra, Rohan Borisevich, Albina Y. LeClair, Patrick Gupta, Arunava TI Investigation of the tunnel magnetoresistance in junctions with a strontium stannate barrier SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID ROOM-TEMPERATURE; FILMS; PEROVSKITE; FIELDS AB We experimentally investigate the structural, magnetic, and electrical transport properties of La-0.67 Sr0.33MnO3 based magnetic tunnel junctions with a SrSnO3 barrier. Our results show that despite the high density of defects in the strontium stannate barrier, due to the large lattice mismatch, the observed tunnel magnetoresistance (TMR) is comparable to tunnel junctions with a better lattice matched SrTiO3 barrier, reaching values of up to 350% at T = 5K. Further analysis of the current-voltage characteristics of the junction and the bias voltage dependence of the observed tunnel magnetoresistance show a decrease of the TMR with increasing bias voltage. In addition, the observed TMR vanishes for T > 200K. Our results suggest that by employing a better lattice matched ferromagnetic electrode, and thus reducing the structural defects in the strontium stannate barrier, even larger TMR ratios might be possible in the future. Published by AIP Publishing. C1 [Althammer, Matthias; Singh, Amit Vikam; Keshavarz, Sahar; Yurtisigi, Mehmet Kenan; LeClair, Patrick; Gupta, Arunava] Univ Alabama, MINT Ctr, Tuscaloosa, AL 35487 USA. [Althammer, Matthias] Bayer Akad Wissensch, Walther Meissner Inst, D-85748 Garching, Germany. [Singh, Amit Vikam; Gupta, Arunava] Univ Alabama, Dept Chem & Chem Engn, Tuscaloosa, AL 35487 USA. [Keshavarz, Sahar; Yurtisigi, Mehmet Kenan; LeClair, Patrick] Univ Alabama, Dept Phys & Astron, Tuscaloosa, AL 35487 USA. [Mishra, Rohan] Washington Univ, Dept Mech Engn & Mat Sci, St Louis, MO 63130 USA. [Mishra, Rohan; Borisevich, Albina Y.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Althammer, M (reprint author), Univ Alabama, MINT Ctr, Tuscaloosa, AL 35487 USA.; Althammer, M (reprint author), Bayer Akad Wissensch, Walther Meissner Inst, D-85748 Garching, Germany. EM Matthias.Althammer@wmi.badw.de RI Althammer, Matthias/L-4623-2016; OI Althammer, Matthias/0000-0003-1625-6054; Mishra, Rohan/0000-0003-1261-0087; Singh, Amit/0000-0002-3687-9171 FU NSF-ECCS Grant [1509875]; U.S. Department of Energy (DOE) Office of Science, Office of Basic Energy Sciences, Materials Science and Engineering Directorate FX We gratefully acknowledge financial support via NSF-ECCS Grant No. 1509875. Work at ORNL was supported by the U.S. Department of Energy (DOE) Office of Science, Office of Basic Energy Sciences, Materials Science and Engineering Directorate. NR 35 TC 0 Z9 0 U1 11 U2 11 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 DEC 21 PY 2016 VL 120 IS 23 AR 233903 DI 10.1063/1.4972103 PG 6 WC Physics, Applied SC Physics GA EH3PZ UT WOS:000391685500014 ER PT J AU Knudson, MD Desjarlais, MP Lemke, RW AF Knudson, M. D. Desjarlais, M. P. Lemke, R. W. TI Shock compression experiments on Lithium Deuteride (LiD) single crystals SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID EQUATION-OF-STATE; PHASE-TRANSITIONS; TPA; PSEUDOPOTENTIALS; PRESSURES AB Shock compression experiments in the few hundred GPa (multi-Mbar) regime were performed on Lithium Deuteride single crystals. This study utilized the high velocity flyer plate capability of the Sandia Z Machine to perform impact experiments at flyer plate velocities in the range of 17-32 km/s. Measurements included pressure, density, and temperature between similar to 190 and 570 GPa along the Principal Hugoniot-the locus of end states achievable through compression by large amplitude shock waves-as well as pressure and density of reshock states up to similar to 920 GPa. The experimental measurements are compared with density functional theory calculations, tabular equation of state models, and legacy nuclear driven results that have been reanalyzed using modern equations of state for the shock wave standards used in the experiments. Published by AIP Publishing. C1 [Knudson, M. D.; Desjarlais, M. P.; Lemke, R. W.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Knudson, M. D.] Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA. RP Knudson, MD (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA.; Knudson, MD (reprint author), Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA. EM mdknuds@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We would like to thank Dan Dolan for locating the single crystal LiD bottle. Michael Siegal is thanked for providing access to the argon glove box used in target preparation, Mark Rodriguez and Jeff Reich are thanked for performing x-ray diffraction and inductively coupled plasma mass spectrometry measurements, respectively, to characterize the sample material used in these experiments. We also thank the large team at Sandia that contributed to the design and fabrication of the flyer plate loads and the fielding of the shock diagnostics, 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 No. DE-AC04-94AL85000. NR 45 TC 0 Z9 0 U1 4 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-8979 EI 1089-7550 J9 J APPL PHYS JI J. Appl. Phys. PD DEC 21 PY 2016 VL 120 IS 23 AR 235902 DI 10.1063/1.4972553 PG 9 WC Physics, Applied SC Physics GA EH3PZ UT WOS:000391685500050 ER PT J AU McCoy, CA Gregor, MC Polsin, DN Fratanduono, DE Celliers, PM Boehly, TR Meyerhofer, DD AF McCoy, C. A. Gregor, M. C. Polsin, D. N. Fratanduono, D. E. Celliers, P. M. Boehly, T. R. Meyerhofer, D. D. TI Measurements of the sound velocity of shock-compressed liquid silica to 1100GPa SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID EQUATION-OF-STATE; HIGH-PRESSURE; HIGH-TEMPERATURE; OMEGA LASER; PHASE; SIO2; STISHOVITE; TRANSITION; INTERFEROMETER; MGO-FEO-SIO2 AB The sound velocity in a shocked material provides information about its off-Hugoniot behavior of a material at high pressures. This information can be used to extend the knowledge gained in Hugoniot experiments and to model the re-shock and release behavior. Silica is one of the most important materials for equation of state studies because of its prevalence in the earth's interior and the well-defined properties of a-quartz. This article presents the sound velocity measurements of amorphous fused silica over the range 200 to 1100GPa using laser-driven shocks and an a-quartz standard. These measurements demonstrate the technique proposed by Fratanduono et al. [J. Appl. Phys. 116, 033517 (2014)] to determine the sound velocity from the arrival of acoustic perturbations. The results compare favorably to the SESAME 7386 equation-of-state table. The Gruneisen parameter was calculated from the sound velocity data and found to be Gamma = 0: 66 +/- 0: 05 at densities above 6 g/cm(3), an increase in precision by a factor of two over previous measurements. Published by AIP Publishing. C1 [McCoy, C. A.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [McCoy, C. A.; Gregor, M. C.; Polsin, D. N.; Boehly, T. R.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [McCoy, C. A.] Univ Rochester, Dept Mech Engn, Rochester, NY 14627 USA. [Gregor, M. C.; Polsin, D. N.] Univ Rochester, Dept Phys & Astron, Rochester, NY 14627 USA. [Fratanduono, D. E.; Celliers, P. M.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Meyerhofer, D. D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP McCoy, CA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.; McCoy, CA (reprint author), Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA.; McCoy, CA (reprint author), Univ Rochester, Dept Mech Engn, Rochester, NY 14627 USA. EM camccoy@sandia.gov RI Sorokin, Aleksei/I-5980-2014 OI Sorokin, Aleksei/0000-0003-3334-3440 FU Department of Energy National Nuclear Security Administration [DE-NA0001944]; University of Rochester; New York State Energy Research and Development Authority; U.S. Department of Energy [DE-AC04-94AL85000] FX This material was based upon the work supported by the Department of Energy National Nuclear Security Administration under Award No. DE-NA0001944, the University of Rochester, and the New York State Energy Research and Development Authority. The support of DOE does not constitute an endorsement by DOE of the views expressed in this article. 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 No. DE-AC04-94AL85000. NR 79 TC 0 Z9 0 U1 5 U2 5 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 DEC 21 PY 2016 VL 120 IS 23 AR 235901 DI 10.1063/1.4972338 PG 11 WC Physics, Applied SC Physics GA EH3PZ UT WOS:000391685500049 ER PT J AU Agapov, A Novikov, VN Kisliuk, A Richert, R Sokolov, AP AF Agapov, A. Novikov, V. N. Kisliuk, A. Richert, R. Sokolov, A. P. TI Role of quantum fluctuations in structural dynamics of liquids of light molecules SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID GLASS-FORMING LIQUIDS; TRANSITION TEMPERATURE; NEUTRON-SCATTERING; WATER; MODEL; RELAXATION; FORMERS; SOLIDS; SCALE; HEAT AB A possible role of quantum effects, such as tunneling and zero-point energy, in the structural dynamics of supercooled liquids is studied by dielectric spectroscopy. The presented results demonstrate that the liquids, bulk 3-methyl pentane and confined normal and deuterated water, have low glass transition temperature and unusually low for their class of materials steepness of the temperature dependence of structural relaxation (fragility). Although we do not find any signs of tunneling in the structural relaxation of these liquids, their unusually low fragility can be well described by the influence of the quantum fluctuations. Confined water presents an especially interesting case in comparison to the earlier data on bulk low-density amorphous and vapor deposited water. Confined water exhibits a much weaker isotope effect than bulk water, although the effect is still significant. We show that it can be ascribed to the change of the energy barrier for relaxation due to a decrease in the zeropoint energy upon D/H substitution. The observed difference in the behavior of confined and bulk water demonstrates high sensitivity of quantum effects to the barrier heights and structure of water. Moreover, these results demonstrate that extrapolation of confined water properties to the bulk water behavior is questionable. Published by AIP Publishing. C1 [Agapov, A.; Novikov, V. N.; Sokolov, A. P.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Agapov, A.; Novikov, V. N.; Sokolov, A. P.] Univ Tennessee, Joint Inst Neutron Sci, Knoxville, TN 37996 USA. [Kisliuk, A.; Sokolov, A. P.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Richert, R.] Arizona State Univ, Sch Mol Sci, Tempe, AZ 85287 USA. [Sokolov, A. P.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. RP Agapov, A (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Agapov, A (reprint author), Univ Tennessee, Joint Inst Neutron Sci, Knoxville, TN 37996 USA. OI Richert, Ranko/0000-0001-8503-3175 FU UT-Battelle, LLC; NSF [CHE-1213444] FX This work was supported by UT-Battelle, LLC. UT team thanks NSF for partial financial support under Grant No. CHE-1213444. NR 46 TC 0 Z9 0 U1 6 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 23 AR 234507 DI 10.1063/1.4972008 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EH3RG UT WOS:000391688900032 PM 28010087 ER PT J AU Fang, Y Liu, F Barber, VP Klippenstein, SJ McCoy, AB Lester, MI AF Fang, Yi Liu, Fang Barber, Victoria P. Klippenstein, Stephen J. McCoy, Anne B. Lester, Marsha I. TI Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID CONFORMER-DEPENDENT REACTIVITY; TRANSITION-STATE THEORY; GAS-PHASE OZONOLYSIS; CARBONYL OXIDES; WATER-VAPOR; ATMOSPHERIC CHEMISTRY; TORCH CAMPAIGN; DISSOCIATION; OZONE; DECOMPOSITION AB Unimolecular decay of Criegee intermediates produced in alkene ozonolysis is known to be a significant source of OH radicals in the troposphere. In this work, unimolecular decay of the methylsubstituted Criegee intermediate, syn-CH3CHOO, to OH products is shown to occur at energies significantly below the transition state barrier for a 1,4 hydrogen transfer that leads to these products [Y. Fang et al., J. Chem. Phys. 144, 061102 (2016)]. The rate of appearance of OH products arising from tunneling through the barrier is obtained through direct time-domain measurements following the vibrational activation of syn-CH3CHOO. IR excitation o f syn-CH3CHOO at energies nearly 2000 cm(-1) below the barrier is achievedthrough combination bands involving CH stretch and another lower frequency mode, and the resultant OH products are detected by UV laser-induced fluorescence. The observed syn-CH3CHOO combination bands in the 4100-4350 cm(-1) region are identified by comparison with the computed IR absorption spectrum. The experimental decay rates are found to be ca. 10(6) s(-1) in this deep tunneling regime, which is approximately 100-times slower than that in the vicinity of the barrier. The experimental results are consistent with statistical Rice-Ramsperger-KasselMarcus (RRKM) calculations of the microcanonical decay rates with tunneling through the barrier, and notable deviations may originate from the sparsity in the density of states for syn-CH3CHOO at lower energies. Thermal unimolecular decay of syn-CH3CHOO is predicted to have significant contribution from microcanonical rates at energies that are much below the barrier. Published by AIP Publishing. C1 [Fang, Yi; Liu, Fang; Barber, Victoria P.; Lester, Marsha I.] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA. [Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [McCoy, Anne B.] Univ Washington, Dept Chem, Seattle, WA 98195 USA. RP Lester, MI (reprint author), Univ Penn, Dept Chem, Philadelphia, PA 19104 USA. EM milester@sas.upenn.edu FU National Science Foundation [CHE-1362835, CHE-1619660]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences at Argonne [DE-AC02-06CH11357] FX This research was supported through the National Science Foundation under Grant Nos. CHE-1362835 (M.I.L.) and CHE-1619660 (A.B.M.). This material is also based on work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences at Argonne under Contract No. DE-AC02-06CH11357 (S.J.K.). NR 64 TC 0 Z9 0 U1 9 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 23 AR 234308 DI 10.1063/1.4972015 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EH3RG UT WOS:000391688900020 PM 28010089 ER PT J AU Lackner, F Chatterley, AS Pemmaraju, CD Closser, KD Prendergast, D Neumark, DM Leone, SR Gessner, O AF Lackner, Florian Chatterley, Adam S. Pemmaraju, C. D. Closser, Kristina D. Prendergast, David Neumark, Daniel M. Leone, Stephen R. Gessner, Oliver TI Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID DENSITY-FUNCTIONAL THEORY; EXCITED-STATES; PHOTOELECTRON-SPECTROSCOPY; TRANSIENT ABSORPTION; COULOMB EXPLOSION; 800 NM; IONIZATION; MOLECULES; THIOPHENE; 1,3-CYCLOHEXADIENE AB Femtosecond extreme ultraviolet transient absorption spectroscopy is used to explore strong-field ionization induced dynamics in selenophene (C4H4Se). The dynamics are monitored in real-time from the viewpoint of the Se atom by recording the temporal evolution of element-specific spectral features near the Se 3d inner-shell absorption edge (similar to 58 eV). The interpretation of the experimental results is supported by first-principles time-dependent density functional theory calculations. The experiments simultaneously capture the instantaneous population of stable molecular ions, the emergence and decay of excited cation states, and the appearance of atomic fragments. The experiments reveal, in particular, insight into the strong-field induced ring-opening dynamics in the selenophene cation, which are traced by the emergence of non-cyclic molecules as well as the liberation of Se+ ions within an overall time scale of approximately 170 fs. We propose that both products may be associated with dynamics on the same electronic surfaces but with different degrees of vibrational excitation. The time-dependent inner-shell absorption features provide direct evidence for a complex relaxation mechanism that may be approximated by a two-step model, whereby the initially prepared, excited cyclic cation decays within tau(1) = 80 +/- 30 fs into a transient molecular species, which then gives rise to the emergence of bare Se+ and ring-open cations within an additional tau(2) = 80 +/- 30 fs. The combined experimental and theoretical results suggest a close relationship between sigma* excited cation states and the observed ring-opening reactions. The findings demonstrate that the combination of femtosecond time-resolved core-level spectroscopy with ab initio estimates of spectroscopic signatures provide new insights into complex, ultrafast photochemical reactions such as ring-opening dynamics in organic molecules in real-time and with simultaneous sensitivity for electronic and structural rearrangements. Published by AIP Publishing. C1 [Lackner, Florian; Chatterley, Adam S.; Pemmaraju, C. D.; Neumark, Daniel M.; Leone, Stephen R.; Gessner, Oliver] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Lackner, Florian; Chatterley, Adam S.; Neumark, Daniel M.; Leone, Stephen R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Pemmaraju, C. D.; Closser, Kristina D.; Prendergast, David] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Leone, Stephen R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Lackner, F (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Lackner, F (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. OI Neumark, Daniel/0000-0002-3762-9473 FU U.S. Department of Energy, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division [DE-AC02-05CH11231]; Austrian Science Fund (FWF, Erwin Schrodinger Fellowship) [J 3580-N20] FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division, through Contract No. DE-AC02-05CH11231. F.L. would like to acknowledge support by the Austrian Science Fund (FWF, Erwin Schrodinger Fellowship Grant No. J 3580-N20). Theoretical simulations were performed on the Cray XE6 Hopper computer at the National Energy Research Scientific Computing Center (NERSC-LBNL) and Molecular Foundry computing resources, Nano and Vulcan, managed by the High Performance Computing Services Group of LBNL. NR 55 TC 0 Z9 0 U1 8 U2 8 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 23 AR 234313 DI 10.1063/1.4972258 PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EH3RG UT WOS:000391688900025 PM 28010094 ER PT J AU Xu, WS Douglas, JF Freed, KF AF Xu, Wen-Sheng Douglas, Jack F. Freed, Karl F. TI Generalized entropy theory of glass-formation in fully flexible polymer melts SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; LATTICE CLUSTER THEORY; COHESIVE ENERGY; TEMPERATURE-DEPENDENCE; MODEL; RELAXATION; VISCOSITY; SYSTEMS; LIQUIDS; MOTION AB The generalized entropy theory (GET) offers many insights into how molecular parameters influence polymer glass-formation. Given the fact that chain rigidity often plays a critical role in understanding the glass-formation of polymer materials, the GET was originally developed based on models of semiflexible chains. Consequently, all previous calculations within the GET considered polymers with some degree of chain rigidity. Motivated by unexpected results from computer simulations of fully flexible polymer melts concerning the dependence of thermodynamic and dynamic properties on the cohesive interaction strength (epsilon), the present paper employs the GET to explore the influence of epsilon on glass-formation in models of polymer melts with a vanishing bending rigidity, i.e., fully flexible polymer melts. In accord with simulations, the GET for fully flexible polymer melts predicts that basic dimensionless thermodynamic properties (such as the reduced thermal expansion coefficient and isothermal compressibility) are universal functions of the temperature scaled by epsilon in the regime of low pressures. Similar scaling behavior is also found for the configurational entropy density in the GET for fully flexible polymer melts. Moreover, we find that the characteristic temperatures of glass-formation increase linearly with epsilon and that the fragility is independent of epsilon in fully flexible polymer melts, predictions that are again consistent with simulations of glass-forming polymer melts composed of fully flexible chains. Beyond an explanation of these general trends observed in simulations, the GET for fully flexible polymer melts predicts the presence of a positive residual configurational entropy at low temperatures, indicating a return to Arrhenius relaxation in the low temperature glassy state. Published by AIP Publishing. C1 [Xu, Wen-Sheng; Freed, Karl F.] Univ Chicago, James Franck Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA. [Douglas, Jack F.] NIST, Mat Sci & Engn Div, Gaithersburg, MD 20899 USA. [Freed, Karl F.] Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA. [Xu, Wen-Sheng] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, POB 2008, Oak Ridge, TN 37831 USA. RP Xu, WS (reprint author), Univ Chicago, James Franck Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA.; Xu, WS (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, POB 2008, Oak Ridge, TN 37831 USA. EM wsxu0312@gmail.com; jack.douglas@nist.gov; freed@uchicago.edu OI Xu, Wensheng/0000-0002-5442-8569 FU National Science Foundation (NSF) [CHE-1363012] FX This work is supported, in part, by the National Science Foundation (NSF) Grant No. CHE-1363012. NR 37 TC 1 Z9 1 U1 6 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 23 AR 234509 DI 10.1063/1.4972412 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EH3RG UT WOS:000391688900034 PM 28010099 ER PT J AU Bond-Lamberty, B Smith, AP Bailey, V AF Bond-Lamberty, Ben Smith, A. Peyton Bailey, Vanessa TI Temperature and moisture effects on greenhouse gas emissions from deep active-layer boreal soils SO BIOGEOSCIENCES LA English DT Article ID PERMAFROST CARBON; CLIMATE-CHANGE; FOREST SOIL; ORGANIC-MATTER; MICROBIAL COMMUNITIES; NITROGEN DEPOSITION; CH4 PRODUCTION; FIRE REGIME; RESPIRATION; SENSITIVITY AB Rapid climatic changes, rising air temperatures, and increased fires are expected to drive permafrost degradation and alter soil carbon (C) cycling in many high-latitude ecosystems. How these soils will respond to changes in their temperature, moisture, and overlying vegetation is uncertain but critical to understand given the large soil C stocks in these regions. We used a laboratory experiment to examine how temperature and moisture control CO2 and CH4 emissions from mineral soils sampled from the bottom of the annual active layer, i.e., directly above permafrost, in an Alaskan boreal forest. Gas emissions from 30 cores, subjected to two temperatures and either field moisture conditions or experimental drought, were tracked over a 100-day incubation; we also measured a variety of physical and chemical characteristics of the cores. Gravimetric water content was 0.31 +/- 0.12 (unitless) at the beginning of the incubation; cores at field moisture were unchanged at the end, but drought cores had declined to 0.06 +/- 0.04. Daily CO2 fluxes were positively correlated with incubation chamber temperature, core water content, and percent soil nitrogen. They also had a temperature sensitivity (Q(10) /of 1.3 and 1.9 for the field moisture and drought treatments, respectively. Daily CH4 emissions were most strongly correlated with percent nitrogen, but neither temperature nor water content was a significant first-order predictor of CH4 fluxes. The cumulative production of C from CO2 was over 6 orders of magnitude higher than that from CH4; cumulative CO2 was correlated with incubation temperature and moisture treatment, with drought cores producing 52-73% lower C. Cumulative CH4 production was unaffected by any treatment. These results suggest that deep active-layer soils may be sensitive to changes in soil moisture under aerobic conditions, a critical factor as discontinuous permafrost thaws in interior Alaska. Deep but unfrozen high-latitude soils have been shown to be strongly affected by long-term experimental warming, and these results provide insight into their future dynamics and feedback potential with future climate change. C1 [Bond-Lamberty, Ben] US DOE, Joint Global Change Res Inst, Pacific Northwest Natl Lab, College Pk, MD 20740 USA. [Smith, A. Peyton; Bailey, Vanessa] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA USA. RP Bond-Lamberty, B (reprint author), US DOE, Joint Global Change Res Inst, Pacific Northwest Natl Lab, College Pk, MD 20740 USA. EM bondlamberty@pnnl.gov RI Bond-Lamberty, Ben/C-6058-2008 OI Bond-Lamberty, Ben/0000-0001-9525-4633 FU US Department of Energy, Office of Science, Biological and Environmental Research as part of the Terrestrial Ecosystem Sciences Program; DOE [DE-AC05-76RL01830] FX We are grateful to Jamie Hollingsworth for information about, and facilitating access to, the Caribou Poker Creeks Research Watershed Long-Term Ecological Research site. This research was supported by the US 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. NR 82 TC 1 Z9 1 U1 37 U2 37 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1726-4170 EI 1726-4189 J9 BIOGEOSCIENCES JI Biogeosciences PD DEC 21 PY 2016 VL 13 IS 24 BP 6669 EP 6681 DI 10.5194/bg-13-6669-2016 PG 13 WC Ecology; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA EH2DS UT WOS:000391578200001 ER PT J AU Li, LY Liu, HQ Wang, L Yue, SY Tong, X Zaliznyak, T Taylor, GT Wong, SS AF Li, Luyao Liu, Haiqing Wang, Lei Yue, Shiyu Tong, Xiao Zaliznyak, Tatiana Taylor, Gordon T. Wong, Stanislaus S. TI Chemical Strategies for Enhancing Activity and Charge Transfer in Ultrathin Pt Nanowires Immobilized onto Nanotube Supports for the Oxygen Reduction Reaction SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE Pt ultrathin nanowires; functionalized carbon nanotubes; noncovalent attachment; charge transfer; oxygen reduction reaction ID WALLED CARBON NANOTUBES; ONE-DIMENSIONAL NANOSTRUCTURES; MEMBRANE FUEL-CELLS; ELECTROCATALYTIC ACTIVITY; NANOPARTICLES; CATALYSTS; DURABILITY; OXIDATION; FUNCTIONALIZATION; PERFORMANCE AB Multiwalled carbon nanotubes (MWNTs) represent a promising support medium for electrocatalysts, especially Pt nanoparticles (NPs). The advantages of using MWNTs include their large surface area, high conductivity, as well as long-term stability. Surface functionalization of MWNTs with various terminal groups, such as -COOH, -SH, and -NH2, allows for rational electronic tuning of catalyst support interactions. However, several issues still need to be addressed for such systems. First, over the course of an electrochemical run, catalyst durability can decrease, due in part to metal NP dissolution, a process facilitated by the inherently high surface defect concentration within the support. Second, the covalent functionalization treatment of MWNTs adopted by most groups tends to lead to a loss of structural integrity of the nanotubes (NTs). To mitigate for all of these issues, we have utilized two different attachment approaches (i.e., covalent versus noncovalent) to functionalize the outer walls of pristine MWNTs and compared the catalytic performance of as-deposited ultrathin (<2 nm) 1D Pt nanowires with that of conventional Pt NPs toward the oxygen reduction reaction (ORR). Our results demonstrated that the electrochemical activity of Pt nanostructures immobilized onto functionalized carbon nanotube (CNT) supports could be dramatically improved by using ultrathin Pt nanowires (instead of NPs) with noncovalently (as opposed to covalently) functionalized CNT supports. Spectroscopic evidence corroborated the definitive presence of charge transfer between the metal catalysts and the underlying NT support, whose direction and magnitude are a direct function of (i) the terminal chemistry as well as (ii) the attachment methodology, both of which simultaneously impact upon the observed electrocatalytic performance. Specifically, the use of a noncovalent pi-pi stacking method coupled with a -COOH terminal moiety yielded the highest performance results, reported to date, for any similar system consisting of Pt (commercial NPs or otherwise) deposited onto carbon-based supports, a finding of broader interest toward the fabrication of high-performing electrocatalysts in general. C1 [Li, Luyao; Liu, Haiqing; Wang, Lei; Yue, Shiyu; Wong, Stanislaus S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Tong, Xiao] Brookhaven Natl Lab, Ctr Funct Nanomat, Bldg 735, Upton, NY 11973 USA. [Zaliznyak, Tatiana; Taylor, Gordon T.] SUNY Stony Brook, Sch Marine & Atmospher Sci, Stony Brook, NY 11794 USA. [Wong, Stanislaus S.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Div, Bldg 480, Upton, NY 11973 USA. RP Wong, SS (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.; Wong, SS (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Div, Bldg 480, Upton, NY 11973 USA. EM stanislaus.wong@stonybrook.edu FU U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; NSF MRI [OCE-1336724]; [DE-SC-00112704] FX Research funding for all authors was provided by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. We thank Gerard Mattei for electrochemical data acquisition associated with the "Pt NW@COOH-CB composite" control sample. Work was conducted at Brookhaven National Laboratory, funded under Contract No. DE-SC-00112704. XPS data were collected at BNL's Center for Functional Nanomaterials, supported under Contract No. DE-SC-00112704. Raman data were acquired at Stony Brook University's Nano-Raman Molecular Imaging Laboratory (NARMIL), established with NSF MRI Grant OCE-1336724. NR 67 TC 0 Z9 0 U1 12 U2 12 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 DEC 21 PY 2016 VL 8 IS 50 BP 34280 EP 34294 DI 10.1021/acsami.6b07870 PG 15 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EG0NG UT WOS:000390728900014 PM 27936537 ER PT J AU See, KA Wu, HL Lau, KC Shin, M Cheng, L Balasubramanian, M Gallagher, KG Curtiss, LA Gewirth, AA AF See, Kimberly A. Wu, Heng-Liang Lau, Kah Chun Shin, Minjeong Cheng, Lei Balasubramanian, Mahalingam Gallagher, Kevin G. Curtiss, Larry A. Gewirth, Andrew A. TI Effect of Hydrofluoroether Cosolvent Addition on Li Solvation in Acetonitrile-Based Solvate Electrolytes and Its Influence on S Reduction in a Li-S Battery SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE lithium-sulfur battery; solvate electrolyte; hydrofluoroether cosolvent; sulfur reduction kinetics; in situ Raman spectroscopy ID LITHIUM-SULFUR BATTERIES; NUCLEAR-MAGNETIC-RESONANCE; HIGH-ENERGY DENSITY; FLUORINATED ETHER; IONIC LIQUIDS; SUPERCONCENTRATED ELECTROLYTES; ELECTROCHEMICAL REDUCTION; RAMAN-SPECTROSCOPY; SALT ELECTROLYTE; APROTIC-SOLVENTS AB Li-S batteries are a promising next-generation battery technology. Due to the formation of soluble polysulfides during cell operation, the electrolyte composition of the cell plays an active role in directing the formation and speciation of the soluble lithium polysulfides. Recently, new classes of electrolytes termed "solvates" that contain stoichiometric quantities of salt and solvent and form a liquid at room temperature have been explored due to their sparingly solvating properties with respect to polysulfides. The viscosity of the solvate electrolytes is understandably high limiting their viability; however, hydrofluoroether cosolvents, thought to be inert to the solvate structure itself, can be introduced to reduce viscosity and enhance diffusion. Nazar and co-workers previously reported that addition of 1,1,2,2-tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether (TTE) to the LiTFSI in acetonitrile solvate, (MeCN)(2)-LiTFSI, results in enhanced capacity retention compared to the neat solvate. Here, we evaluate the effect of TTE addition on both the electrochemical behavior of the Li-S cell and the solvation structure of the (MeCN)(2)-LiTFSI electrolyte. Contrary to previous suggestions, Raman and NMR spectroscopy coupled with ab initio molecular dynamics simulations show that TTE coordinates to Li+ at the expense of MeCN coordination, thereby producing a higher content of free MeCN, a good polysulfide solvent, in the electrolyte. The electrolytes containing a higher free MeCN content facilitate faster polysulfide formation kinetics during the electrochemical reduction of S in a Li-S cell likely as a result of the solvation power of the free MeCN. C1 [See, Kimberly A.; Wu, Heng-Liang; Lau, Kah Chun; Shin, Minjeong; Cheng, Lei; Balasubramanian, Mahalingam; Gallagher, Kevin G.; Curtiss, Larry A.; Gewirth, Andrew A.] Joint Ctr Energy Storage Res, 9700 South Cass Ave, Argonne, IL 60439 USA. [See, Kimberly A.; Wu, Heng-Liang; Shin, Minjeong; Gewirth, Andrew A.] Univ Illinois, Dept Chem, Urbana, IL 61801 USA. [Lau, Kah Chun] Calif State Univ Northridge, Dept Phys & Astron, Northridge, CA 91330 USA. [Cheng, Lei; Curtiss, Larry A.] Argonne Natl Lab, Adv Photon Source, Div Mat Sci, Argonne, IL 60439 USA. [Gallagher, Kevin G.] Argonne Natl Lab, Adv Photon Source, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Balasubramanian, Mahalingam] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Gewirth, AA (reprint author), Joint Ctr Energy Storage Res, 9700 South Cass Ave, Argonne, IL 60439 USA.; Gewirth, AA (reprint author), Univ Illinois, Dept Chem, Urbana, IL 61801 USA. EM agewirth@illinois.edu FU Joint Center for Energy Storage Research, an Energy Innovation Hub - U.S. Department of Energy, Office of Science, Basic Energy Sciences; St. Elmo Brady Future Faculty Fellowship; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] 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, Office of Science, Basic Energy Sciences. K.A.S. acknowledges postdoctoral funding from the St. Elmo Brady Future Faculty Fellowship. The authors thank Lingyang Zhu for assistance with T1 measurements and Paul M. Bayley for helpful discussions. K.C.L. and L.A.C. acknowledge grants of computer time through IBM BlueGene/Q computer through the Argonne Leadership Computing Facility (ALCF) and the LCRC Blues Cluster at Argonne National Laboratory. We thank Professor Scott E. Denmark and Guanqun Zhang of the Department of Chemistry at UIUC for the Karl Fisher titration measurements. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. http://energy.gov/downloads/doe-public-access-plan. NR 63 TC 0 Z9 0 U1 32 U2 32 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 DEC 21 PY 2016 VL 8 IS 50 BP 34360 EP 34371 DI 10.1021/acsami.6b11358 PG 12 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EG0NG UT WOS:000390728900023 PM 27998132 ER PT J AU Kim, SH Bazin, N Shaw, JI Yoo, JH Worsley, MA Satcher, JH Sain, JD Kuntz, JD Kucheyev, SO Baumann, TF Hamza, AV AF Kim, Sung Ho Bazin, Nick Shaw, Jessica I. Yoo, Jae-Hyuck Worsley, Marcus A. Satcher, Joe H., Jr. Sain, John D. Kuntz, Joshua D. Kucheyev, Sergei O. Baumann, Theodore F. Hamza, Alex V. TI Synthesis of Nanostructured/Macroscopic Low-Density Copper Foams Based on Metal-Coated Polymer Core-Shell Particles SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE copper; metal foam; porous materials; core-shell particles; electroless deposition ID ELECTROLESS DEPOSITION; SENSING INDENTATION; TEMPLATE SYNTHESIS; GOLD; OXIDES; CU; MORPHOLOGY; REDUCTION; MONOLITHS; MECHANISM AB A robust, millimeter-sized low-density Cu foam with similar to 90% (v/v) porosity, similar to 30 nm thick walls, and similar to 1 mu m diameter spherical pores is prepared by the slip-casting of metal-coated polymer core shell particles followed by a thermal removal of the polymer. In this paper, we report our key findings that enable the development of the low-density Cu foams. First, we need to synthesize polystyrene (PS) particles coated with a very thin Cu layer (in the range of tens of nanometers). A simple reduction in the amount of Cu deposited onto the PS was not sufficient to form such a low-density Cu foams due to issues related to foam collapse and densification upon the subsequent polymer removal step. Precise control over the morphology of the Cu coating on the particles is essential for the synthesis of a lower density of foams. Second, improving the dispersion of PS Cu particles in a suspension used for the casting as well as careful optimization of a baking condition minimize the formation of irregular large voids, leading to Cu foams with a more uniform packing and a better connectivity of neighboring Cu hollow shells. Finally, we analyzed mechanical properties of the Cu foams with a depth-sensing indentation test. The uniform Cu foams show a significant improvement in mechanical properties (similar to 1.5 X modulus and similar to 3 X hardness) compared to those of uncontrolled foam samples with a similar foam density but irregular large voids. Higher surface areas and a good electric conductivity of the Cu foams present a great potential to future applications. C1 [Kim, Sung Ho; Shaw, Jessica I.; Yoo, Jae-Hyuck; Worsley, Marcus A.; Satcher, Joe H., Jr.; Sain, John D.; Kuntz, Joshua D.; Kucheyev, Sergei O.; Baumann, Theodore F.; Hamza, Alex V.] Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, 7000 East Ave, Livermore, CA 94550 USA. [Bazin, Nick] Atom Weap Estab, Reading RG7 4PR, Berks, England. RP Kim, SH (reprint author), Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, 7000 East Ave, Livermore, CA 94550 USA. EM kim61@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 41 TC 0 Z9 0 U1 12 U2 12 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 DEC 21 PY 2016 VL 8 IS 50 BP 34706 EP 34714 DI 10.1021/acsami.6b12320 PG 9 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EG0NG UT WOS:000390728900063 PM 27998136 ER PT J AU Hoffeditz, WL Son, HJ Pellin, MJ Farha, OK Hupp, JT AF Hoffeditz, William L. Son, Ho-Jin Pellin, Michael J. Farha, Omar K. Hupp, Joseph T. TI Engendering Long-Term Air and Light Stability of a TiO2-Supported Porphyrinic Dye via Atomic Layer Deposition SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE atomic layer deposition; porphyrin dye; increased dye stability; dye enshroudment; dimethylaluminum isopropoxide; protective coating ID SENSITIZED SOLAR-CELLS; PHOTOCATALYTIC HYDROGEN-PRODUCTION; REDOX SHUTTLES; TIO2; PHOTOELECTRODES; STABILIZATION; ELECTROLYTES; DERIVATIVES; HARVESTERS; COATINGS AB Organic and porphyrin-based chromophores are prevalent in liquid-junction photovoltaic and photocatalytic solar-cell chemistry; however, their long-term air and light instability may limit their practicality in real world technologies. Here, we describe the protection of a zinc porphyrin dye, adsorbed on nanoparticulate TiO2, from air and light degradation by a protective coating of alumina grown with a previously developed post-treatment atomic layer deposition (ALD) technique. The protective Al2O3 ALD layer is deposited using dimethylaluminum isopropoxide as an Al source; in contrast to the ubiquitous ALD precursor trimethylalurninum, dimethylaluminum isopropoxide does not degrade the zinc porphyrin dye, as confirmed by UV vis measurements. The growth of this protective ALD layer around the dye can be monitored by an in-reactor quartz crystal microbalance (QCM). Furthermore, greater than 80% of porphyrin light absorption is retained over month of exposure to air and light when the protective coating is present, whereas almost complete loss of porphyrin absorption is observed in less than 2 days in the absence of the ALD protective layer. Applying the Al2O3 post-treatment technique to the TiO2-adsorbed dye allows the dye to remain in electronic contact with both the semiconductor surface and a surrounding electrolyte solution, the combination of which makes this technique promising for numerous other electrochemical photovoltaic and photocatalytic applications, especially those involving the dye-sensitized evolution of oxygen. C1 [Hoffeditz, William L.; Son, Ho-Jin; Pellin, Michael J.; Farha, Omar K.; Hupp, Joseph T.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Pellin, Michael J.; Hupp, Joseph T.] Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Argonne, IL 60439 USA. [Farha, Omar K.] King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 21589, Saudi Arabia. [Son, Ho-Jin] Korea Univ, Dept Adv Mat Chem, Sejong 30019, South Korea. RP Farha, OK; Hupp, JT (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Hupp, JT (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Argonne, IL 60439 USA.; Farha, OK (reprint author), King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 21589, Saudi Arabia. EM o-farha@northwestern.edu; j-hupp@northwestern.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-FG02 87ER13808]; Northwestern University; Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF) [NNCI-1542205]; MRSEC program (NSF) at the Materials Research Center [DMR-1121262]; International Institute for Nanotechnology (IIN); Keck Foundation; State of Illinois through IIN FX W.L.H. thanks Jason R. Avila for his contributions to QCM data collection and for useful discussions and Aaron W. Peters for collecting SEM/EDS data. We gratefully acknowledge financial support by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (grant No. DE-FG02 87ER13808) and Northwestern University. This work made use of the EPIC and Keck-II facilities of the NUANCE Center at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205), the MRSEC program (NSF DMR-1121262) at the Materials Research Center, the International Institute for Nanotechnology (IIN), the Keck Foundation, and the State of Illinois through the IIN. NR 37 TC 0 Z9 0 U1 11 U2 11 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 DEC 21 PY 2016 VL 8 IS 50 BP 34863 EP 34869 DI 10.1021/acsami.6b10844 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EG0NG UT WOS:000390728900080 PM 27935694 ER PT J AU Han, Y Li, MZ Evans, JW AF Han, Yong Li, Maozhi Evans, James W. TI Capture zone area distributions for nucleation and growth of islands during submonolayer deposition SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID THIN-FILM GROWTH; SIZE DISTRIBUTIONS; ADATOM CAPTURE AB A fundamental evolution equation is developed to describe the distribution of areas of capture zones (CZs) associated with islands formed by homogeneous nucleation and growth during submonolayer deposition on perfect flat surfaces. This equation involves various quantities which characterize subtle spatial aspects of the nucleation process. These quantities in turn depend on the complex stochastic geometry of the CZ tessellation of the surface, and their detailed form determines the CZ area distribution (CZD) including its asymptotic features. For small CZ areas, behavior of the CZD reflects the critical island size, i. For large CZ areas, it may reflect the probability for nucleation near such large CZs. Predictions are compared with kinetic Monte Carlo simulation data for models with two-dimensional compact islands with i = 1 (irreversible island formation by diffusing adatom pairs) and i = 0 (adatoms spontaneously convert to stable nuclei, e.g., by exchange with the substrate). Published by AIP Publishing. C1 [Han, Yong] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Li, Maozhi] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China. [Evans, James W.] Iowa State Univ, Dept Math, Dept Phys & Astron, Ames, IA 50011 USA. [Evans, James W.] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA. RP Han, Y (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. OI Evans, James/0000-0002-5806-3720 FU NSF [CHE-1111500, CHE-1507223]; NSF of China [51271197]; USDOE [DE-AC02-07CH11358] FX We thank Tiago Oliveira for valuable comments on the manuscript. Y.H. and J.W.E. were supported for this work by NSF Grant Nos. CHE-1111500 and CHE-1507223. Computations utilized NSF-supported XSEDE resources. M.L. was supported by NSF of China under Grant No. 51271197. The work was performed at Ames Laboratory which is operated for the USDOE by Iowa State University under Contract No. DE-AC02-07CH11358. NR 33 TC 0 Z9 0 U1 2 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 21 AR 211911 DI 10.1063/1.4961264 PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EF8TU UT WOS:000390603500020 ER PT J AU Han, Y Gaudry, E Oliveira, TJ Evans, JW AF Han, Yong Gaudry, Emilie Oliveira, Tiago J. Evans, James W. TI Point island models for nucleation and growth of supported nanoclusters during surface deposition SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID THIN-FILM GROWTH; CRITICAL CLUSTER-SIZE; EPITAXIAL-GROWTH; SUBMONOLAYER DEPOSITION; METAL-SURFACES; GERM-FORMATION; DISTRIBUTIONS; DIFFUSION; CAPTURE; VAPOR AB Point island models (PIMs) are presented for the formation of supported nanoclusters (or islands) during deposition on flat crystalline substrates at lower submonolayer coverages. These models treat islands as occupying a single adsorption site, although carrying a label to track their size (i.e., they suppress island structure). However, they are particularly effective in describing the island size and spatial distributions. In fact, these PIMs provide fundamental insight into the key features for homogeneous nucleation and growth processes on surfaces. PIMs are also versatile being readily adapted to treat both diffusion-limited and attachment-limited growth and also a variety of other nucleation processes with modified mechanisms. Their behavior is readily and precisely assessed by kinetic Monte Carlo simulation. Published by AIP Publishing. C1 [Han, Yong; Oliveira, Tiago J.; Evans, James W.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Gaudry, Emilie] Univ Lorraine, UMR CNRS 7098, Inst Jean Lamour, F-54011 Nancy, France. [Oliveira, Tiago J.] Univ Fed Vicosa, Dept Fis, BR-36570900 Vicosa, MG, Brazil. [Evans, James W.] Iowa State Univ, Dept Math, Ames, IA 50011 USA. [Evans, James W.] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA. RP Han, Y (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RI Oliveira, Tiago/R-5846-2016; OI Oliveira, Tiago/0000-0001-5675-7430; Evans, James/0000-0002-5806-3720 FU NSF [CHE-1111500, CHE-1507223]; USDOE [DE-AC02-07CH11358]; CNPq; FAPEMIG FX Y.H. and J.W.E. were supported for this work by NSF Grant Nos. CHE-1111500 and CHE-1507223. The work was performed at Ames Laboratory which is operated for the USDOE by Iowa State University under Contract No. DE-AC02-07CH11358. Computations utilized USDOE NERSC, OLCF, and NSF-supported XSEDE resources. E.G. was granted access for this work to the HPC resources of GENCI (Grand Equipement National de Calcul Intensif) under the allocation 96339. T.J.O. acknowledges the support from CNPq and FAPEMIG (Brazilian agencies). NR 53 TC 0 Z9 0 U1 9 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 21 AR 211904 DI 10.1063/1.4954410 PG 14 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EF8TU UT WOS:000390603500013 ER PT J AU Kwolek, EJ Lei, HP Lii-Rosales, A Wallingford, M Zhou, YH Wang, CZ Tringides, MC Evans, JW Thiel, PA AF Kwolek, Emma J. Lei, Huaping Lii-Rosales, Ann Wallingford, Mark Zhou, Yinghui Wang, Cai-Zhuang Tringides, Michael C. Evans, James W. Thiel, Patricia A. TI Adsorption of dysprosium on the graphite (0001) surface: Nucleation and growth at 300 K SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID SCANNING-TUNNELING-MICROSCOPY; THIN-FILMS; EPITAXIAL-GROWTH; GRAPHENE; METALS; MORPHOLOGY; EVOLUTION; ISLANDS; PT(111); LAYERS AB We have studied nucleation and growth of Dy islands on the basal plane of graphite at 300 K using scanning tunneling microscopy, density functional theory (DFT) in a form that includes van der Waals interactions, and analytic theory. The interaction of atomic Dy with graphite is strong, while the diffusion barrier is small. Experiment shows that at 300 K, the density of nucleated islands is close to the value predicted for homogeneous nucleation, using critical nucleus size of 1 and the DFT-derived diffusion barrier. Homogeneous nucleation is also supported by the monomodal shape of the island size distributions. Comparison with the published island density of Dy on graphene shows that the value is about two orders of magnitude smaller on graphite, which can be attributed to more effective charge screening in graphite. The base of each island is 3 atomic layers high and atomically ordered, forming a coincidence lattice with the graphite. Islands resist coalescence, probably due to multiple rotational orientations associated with the coincidence lattice. Upper levels grow as discernible single-atom layers. Analysis of the level populations reveals significant downward interlayer transport, which facilitates growth of the base. This island shape is metastable, since more compact three-dimensional islands form at elevated growth temperature. Published by AIP Publishing. C1 [Kwolek, Emma J.; Lei, Huaping; Lii-Rosales, Ann; Wallingford, Mark; Zhou, Yinghui; Wang, Cai-Zhuang; Tringides, Michael C.; Evans, James W.; Thiel, Patricia A.] Ames Lab, Ames, IA 50011 USA. [Kwolek, Emma J.; Lii-Rosales, Ann; Thiel, Patricia A.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Lei, Huaping; Wang, Cai-Zhuang; Tringides, Michael C.; Evans, James W.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Thiel, Patricia A.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Lei, Huaping] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Beijing, Peoples R China. [Zhou, Yinghui] Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China. RP Thiel, PA (reprint author), Ames Lab, Ames, IA 50011 USA.; Thiel, PA (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA.; Thiel, PA (reprint author), Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. EM pthiel@iastate.edu OI Lei, Huaping/0000-0003-2911-6421; Evans, James/0000-0002-5806-3720; Kwolek, Emma/0000-0002-5244-0206 FU US Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; Iowa State University [DE-AC02-07CH11358]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation of China (NSFC) [11575230]; China Scholarship Council; NSF [CHE-1111500] FX The experimental and DFT components of this work (Secs. III and IV) were conducted by the following authors: E.J.K., H.L., A.L.-R., M.W., Y.Z., C.-Z.W., M.C.T., and P.A.T. Experimental and DFT effort was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Research was performed in part at the Ames Laboratory, which is operated by Iowa State University under Contract No. DE-AC02-07CH11358. DFT was performed, in part, with a grant of computer time at the National Energy Research Scientific Computing Centre (NERSC). NRSEC is 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. H.L.'s DFT was supported in part by the National Science Foundation of China (NSFC) Grant No. 11575230, and Y.Z.'s participation in the experimental effort was supported by the China Scholarship Council. The modeling and analyses described in Sec. V were performed by J.W.E., with support from NSF Grant No. CHE-1111500. NR 35 TC 0 Z9 0 U1 16 U2 27 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 21 AR 211902 DI 10.1063/1.4953611 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EF8TU UT WOS:000390603500011 ER PT J AU Legg, BA De Yoreo, JJ AF Legg, Benjamin A. De Yoreo, James J. TI The energetics of prenucleation clusters in lattice solutions SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID LIQUID-LIQUID SEPARATION; ISING-MODEL; NUCLEATION THEORY; CONNECTED EMBEDDINGS; GENERATING-FUNCTIONS; STATISTICAL-THEORY; GERM-FORMATION; THERMODYNAMICS; KINETICS; SURFACE AB According to classical nucleation theory, nucleation from solution involves the formation of small atomic clusters. Most formulations of classical nucleation use continuum "droplet" approximations to describe the properties of these clusters. However, the discrete atomic nature of very small clusters may cause deviations from these approximations. Here, we present a self-consistent framework for describing the nature of these deviations. We use our framework to investigate the formation of "polycube" atomic clusters on a cubic lattice, for which we have used combinatoric data to calculate the thermodynamic properties of clusters with 17 atoms or less. We show that the classical continuum droplet model emerges as a natural approach to describe the free energy of small clusters, but with a size-dependent surface tension. However, this formulation only arises if an appropriate "site-normalized" definition is adopted for the free energy of formation. These results are independently confirmed through the use of Monte Carlo calculations. Our results show that clusters formed from sparingly soluble materials (mu M solubility range) tend to adopt compact configurations that minimize the solvent-solute interaction energy. As a consequence, there are distinct minima in the cluster-size-energy landscape that correspond to especially compact configurations. Conversely, highly soluble materials (1M) form clusters with expanded configurations that maximize configurational entropy. The effective surface tension of these clusters tends to smoothly and systematically decrease as the cluster size increases. However, materials with intermediate solubility (1 mM) are found to have a balanced behavior, with cluster energies that follow the classical "droplet" scaling laws remarkably well. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). C1 [Legg, Benjamin A.; De Yoreo, James J.] Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99352 USA. [De Yoreo, James J.] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. RP Legg, BA (reprint author), Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99352 USA. EM benjamin.legg@pnnl.gov FU U.S. Department of Energy, Office of Basic Energy Sciences, Synthesis Science and Processing Program at The Pacific Northwest National Laboratory [DE-AC05-76RL01830]; Laboratory Directed Research and Development Program's Materials Synthesis and Simulation across Scales Initiative at PNNL FX The authors thank Dr. Christopher J. Mundy, Dr. Shawn M. Kathmann, and Dr. Gregory K. Schenter for their helpful advice in developing the concepts presented here. This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Synthesis Science and Processing Program at The Pacific Northwest National Laboratory, which is operated by Battelle for the U.S. Department of Energy under Contract No. DE-AC05-76RL01830. Conception and initial capability development was funded through the Laboratory Directed Research and Development Program's Materials Synthesis and Simulation across Scales Initiative at PNNL. NR 46 TC 0 Z9 0 U1 14 U2 14 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 21 AR 211921 DI 10.1063/1.4964489 PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EF8TU UT WOS:000390603500030 ER PT J AU Qin, ZB Hou, GL Yang, Z Valiev, M Wang, XB AF Qin, Zhengbo Hou, Gao-Lei Yang, Zheng Valiev, Marat Wang, Xue-Bin TI Negative ion photoelectron spectra of ISO3-, IS2O3-, and IS2O4- intermediates formed in interfacial reactions of ozone and iodide/sulfite aqueous microdroplets SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID CORRELATED MOLECULAR CALCULATIONS; NONMETAL REDOX KINETICS; GAS-PHASE OZONOLYSIS; GAUSSIAN-BASIS SETS; ATMOSPHERIC IMPLICATIONS; ORGANIC-COMPOUNDS; SULFURIC-ACID; SPECTROSCOPY; HYDROGEN; CLUSTERS AB Three short-lived, anionic intermediates, ISO3-, IS2O3-, and IS2O4-, are detected during reactions between ozone and aqueous iodine/ sulfur oxide microdroplets. These species may play an important role in ozone-driven inorganic aerosol formation; however their chemical properties remain largely unknown. This is the issue addressed in this work using negative ion photoelectron spectroscopy (NIPES) and ab initio modeling. The NIPE spectra reveal that all of the three anionic species are characterized by high adiabatic detachment energies (ADEs) - 4.62 +/- 0.10, 4.52 +/- 0.10, and 4.60 +/- 0.10 eV for ISO3-, IS2O3-, and IS2O4-, respectively. Vibrational progressions with frequencies assigned to the S-O symmetric stretching modes are discernable in the ground state transition features. Density functional theory calculations show the presence of several low-lying isomers involving different bonding scenarios. Further analysis based on high level CCSD(T) calculations reveal that the lowest energy structures are characterized by the formation of I-S and S-S bonds and can be structurally viewed as SO3 linked with I, IS, and ISO for ISO3-, IS2O3-, and IS2O4-, respectively. The calculated ADEs and vertical detachment energies are in excellent agreement with the experimental results, further supporting the identified minimum energy structures. The obtained intrinsic molecular properties of these anionic intermediates and neutral radicals should be useful to help understand their photochemical reactions in the atmosphere. Published by AIP Publishing. C1 [Qin, Zhengbo] Anhui Normal Univ, Optoelect Mat Sci & Technol Lab, Wuhu 241000, Anhui, Peoples R China. [Qin, Zhengbo; Hou, Gao-Lei; Yang, Zheng; Wang, Xue-Bin] Pacific Northwest Natl Lab, Phys Sci Div, POB 999,MS K8-88, Richland, WA 99352 USA. [Valiev, Marat] Pacific Northwest Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. RP Wang, XB (reprint author), Pacific Northwest Natl Lab, Phys Sci Div, POB 999,MS K8-88, Richland, WA 99352 USA.; Valiev, M (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM marat.valiev@pnnl.gov; xuebin.wang@pnnl.gov OI Wang, Xue-Bin/0000-0001-8326-1780 FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences; National Science Foundation of China [21503003]; Anhui Natural Science Foundation [1608085QA10]; Anhui University Natural Science Foundation [KJ2015A032]; Startup Foundation for Doctors of Anhui Normal University; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund FX This research 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 (X.-B.W. and M.V.) and was performed at the EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Part of the research was supported by EMSL Intramural Aerosol Science Theme Funding (Z.Q. and G.-L.H.). This work is also supported by the National Science Foundation of China (Grant No. 21503003), Anhui Natural Science Foundation (Grant No. 1608085QA10), Anhui University Natural Science Foundation (Grant No. KJ2015A032), and Startup Foundation for Doctors of Anhui Normal University. We also acknowledge additional support from Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase). NR 46 TC 0 Z9 0 U1 13 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 21 AR 214310 DI 10.1063/1.4969076 PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EF8TU UT WOS:000390603500053 ER PT J AU Scheck, J Drechsler, M Ma, X Stockl, MT Konsek, J Schwaderer, JB Stadler, SM De Yoreo, JJ Gebauer, D AF Scheck, J. Drechsler, M. Ma, X. Stoeckl, M. T. Konsek, J. Schwaderer, J. B. Stadler, S. M. De Yoreo, J. J. Gebauer, D. TI Polyaspartic acid facilitates oxolation within iron(iii) oxide pre-nucleation clusters and drives the formation of organic-inorganic composites SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID CALCIUM-CARBONATE; HYDROLYSIS; CRYSTALLIZATION; IONS; PRECIPITATION; OXYHYDROXIDE; COLLOIDS; MATRIX; GROWTH; MODEL AB The interplay between polymers and inorganic minerals during the formation of solids is crucial for biomineralization and bio-inspired materials, and advanced material properties can be achieved with organic-inorganic composites. By studying the reaction mechanisms, basic questions on organic-inorganic interactions and their role during material formation can be answered, enabling more target-oriented strategies in future synthetic approaches. Here, we present a comprehensive study on the hydrolysis of iron(III) in the presence of polyaspartic acid. For the basic investigation of the formation mechanism, a titration assay was used, complemented by microscopic techniques. The polymer is shown to promote precipitation in partly hydrolyzed reaction solutions at the very early stages of the reaction by facilitating iron(III) hydrolysis. In unhydrolyzed solutions, no significant interactions between the polymer and the inorganic solutes can be observed. We demonstrate that the hydrolysis promotion by the polymer can be understood by facilitating oxolation in olation iron(III) pre-nucleation clusters. We propose that the adsorption of olation pre-nucleation clusters on the polymer chains and the resulting loss in dynamics and increased proximity of the reactants is the key to this effect. The resulting composite material obtained from the hydrolysis in the presence of the polymer was investigated with additional analytical techniques, namely, scanning and transmission electron microscopies, light microscopy, atomic force microscopy, zeta potential measurements, dynamic light scattering, and thermogravimetric analyses. It consists of elastic, polydisperse nanospheres, ca. 50-200 nm in diameter, and aggregates thereof, exhibiting a high polymer and water content. Published by AIP Publishing. C1 [Scheck, J.; Konsek, J.; Schwaderer, J. B.; Stadler, S. M.; Gebauer, D.] Univ Konstanz, Dept Chem, Univ Str 10, D-78457 Constance, Germany. [Drechsler, M.] Univ Bayreuth, BIMF, Lab Soft Matter Electron Microscopy, Univ Str 30, D-95440 Bayreuth, Germany. [Ma, X.] Idaho State Univ, Dept Chem, Pocatello, ID 83201 USA. [Stoeckl, M. T.] Univ Konstanz, Bioimaging Ctr, Univ Str 10, D-78457 Constance, Germany. [De Yoreo, J. J.] Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99352 USA. [De Yoreo, J. J.] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. RP Gebauer, D (reprint author), Univ Konstanz, Dept Chem, Univ Str 10, D-78457 Constance, Germany. EM Denis.Gebauer@uni-konstanz.de RI Gebauer, Denis/H-2408-2011 OI Gebauer, Denis/0000-0003-1612-051X FU Fonds der Chemischen Industrie; German Research Foundation (DFG) [GE 2278/6-1]; National Science Foundation (NSF) [DMR-1312697] FX D.G. is a Research Fellow of the Zukunftskolleg of the University of Konstanz. We acknowledge the support by the Fonds der Chemischen Industrie and both the German Research Foundation (DFG) within Project No. GE 2278/6-1 and the National Science Foundation (NSF) under Grant No. DMR-1312697, which are part of the NSF-DFG "MaterialsWorld Network for Particle-mediated Control Over Crystallization: From the Pre-nucleation Stage to the Final Crystal." We thank Jennifer Knaus for carrying out the TGA experiments. NR 32 TC 0 Z9 0 U1 12 U2 12 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD DEC 21 PY 2016 VL 145 IS 21 AR 211917 DI 10.1063/1.4963738 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EF8TU UT WOS:000390603500026 ER PT J AU Pato-Doldan, B Gomez-Aguirre, LC Hansen, AP Mira, J Castro-Garcia, S Sanchez-Andujar, M Senaris-Rodriguez, MA Zapf, VS Singleton, J AF Pato-Doldan, B. Gomez-Aguirre, L. C. Hansen, A. P. Mira, J. Castro-Garcia, S. Sanchez-Andujar, M. Senaris-Rodriguez, M. A. Zapf, V. S. Singleton, J. TI Magnetic transitions and isotropic versus anisotropic magnetic behaviour of [CH3NH3][M(HCOO)(3)] M = Mn2+, Co2+, Ni2+, Cu2+ metal-organic perovskites SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID PROMINENT DIELECTRIC ANOMALIES; NEGATIVE THERMAL-EXPANSION; WEAK FERROMAGNETISM; INORGANIC PEROVSKITES; NEUTRON-DIFFRACTION; FORMATE FRAMEWORKS; PHASE-TRANSITIONS; FERROELECTRICITY; SYSTEM; CHAINS AB Here we present an in-depth study of the magnetic properties of a family of metal organic perovskites ABX(3), [CH3NH3][M(HCOO)(3)] in which A = CH3NH3+ is the methylammonium cation, B = M is a divalent metal cation (Mn2+, Co2+, Ni2+ or Cu2+), and X is the formate anion (HCOO-). The magnetic properties have been measured on powdered samples and along the different orientations of mm-sized single crystals. They display spin-canted weak ferromagnetism with Neel temperatures of 8.0 K (Mn2+), 15.7 K (Co2+) and 34 K (Ni2+), which are inversely proportional to the ionic radii of the metal cations. The Cu2+ member displays low-dimensional magnetism as a result of orbital ordering of the Cu2+ d orbitals originating from a Jahn-Teller distortion. Pulsed-field magnetization experiments (fields of up to 60 T at temperatures down to 0.6 K) show that Mn2+, Co2+ and Ni2+ formates display cation-characteristic spin flop transitions. A saturation magnetization value of 5 mu(B) (at 12.5 T) was observed for Mn2+, meanwhile the Co2+ formate shows an orientation dependent quasi saturation (5.1 mu(B) at 21 T along [101] vs. 5.8 mu(B) at 26 T along [010]). The different isotropic/anisotropic behaviour can be explained by the orbital contribution to the magnetic response. C1 [Pato-Doldan, B.; Gomez-Aguirre, L. C.; Castro-Garcia, S.; Sanchez-Andujar, M.; Senaris-Rodriguez, M. A.] Univ A Coruna, Dept Fundamental Chem, Fac Sci, QuiMolMat Grp,CICA, Campus A Coruna, La Coruna 15071, Spain. [Hansen, A. P.; Zapf, V. S.; Singleton, J.] Los Alamos Natl Lab, Natl High Magnet Field Lab, Los Alamos, NM 87545 USA. [Mira, J.] Univ Santiago de Compostela, Dept Appl Phys, Santiago 15782, Spain. RP Pato-Doldan, B (reprint author), Univ A Coruna, Dept Fundamental Chem, Fac Sci, QuiMolMat Grp,CICA, Campus A Coruna, La Coruna 15071, Spain. EM Breogan.Doldan@uib.no RI Mira, Jorge/F-9077-2016; OI Mira, Jorge/0000-0002-6024-6294; Pato Doldan, Breogan/0000-0003-2302-8623; Gomez Aguirre, Lilian Claudia/0000-0001-8822-0910; Senaris-Rodriguez, M. A./0000-0002-0117-6855 FU Ministerio de Economia y Competitividad (MINECO) (Spain); EU [ENE2014-56237-C4-4-R]; Xunta de Galicia [GRC2014/042]; UDC; Fundacion Barrie; Laboratory Directed Research and Development program at LANL; U.S. National Science Foundation [DMR-1157490]; State of Florida; U.S. Department of Energy FX The Spanish authors are grateful for financial support from Ministerio de Economia y Competitividad (MINECO) (Spain) and EU under the project ENE2014-56237-C4-4-R, and Xunta de Galicia under the project GRC2014/042. L. C. G.-A. acknowledges UDC for a predoctoral fellowship and Fundacion Barrie for the research stay grant at LANL. Work at LANL, A. P. H. and B. P.-D.'s visit to LANL were funded by the Laboratory Directed Research and Development program at LANL. The NHMFL pulsed-field facility is funded by the U.S. National Science Foundation through Cooperative Grant No. DMR-1157490, the State of Florida, and the U.S. Department of Energy. NR 50 TC 0 Z9 0 U1 16 U2 16 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7526 EI 2050-7534 J9 J MATER CHEM C JI J. Mater. Chem. C PD DEC 21 PY 2016 VL 4 IS 47 BP 11164 EP 11172 DI 10.1039/c6tc03992h PG 9 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EG0MB UT WOS:000390725800020 ER PT J AU Magnotti, EL Hughes, SA Dillard, RS Wang, SY Hough, L Karumbamkandathil, A Lian, TQ Wall, JS Zuo, XB Wright, ER Conticello, VP AF Magnotti, Elizabeth L. Hughes, Spencer A. Dillard, Rebecca S. Wang, Shengyuan Hough, Lillian Karumbamkandathil, Arshad Lian, Tianquan Wall, Joseph S. Zuo, Xiaobing Wright, Elizabeth R. Conticello, Vincent P. TI Self-Assembly of an alpha-Helical Peptide into a Crystalline Two-Dimensional Nanoporous Framework SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID SUPRAMOLECULAR ORGANIC FRAMEWORK; ANGSTROM RESOLUTION STRUCTURE; PACKING ANGLE PREFERENCES; COILED-COIL ASSEMBLIES; COMPUTATIONAL DESIGN; PROTEIN NANOMATERIALS; DIMERIZATION DOMAIN; COMPLEX NANOSHEET; ATP SYNTHASE; SHEETS AB Sequence-specific peptides have been demonstrated to self-assemble into structurally defined nanoscale objects including nanofibers, nanotubes, and nanosheets. The latter structures display significant promise for the construction of hybrid materials for functional devices due to their extended planar geometry. Realization of this objective necessitates the ability to control the structural features of the resultant assemblies through the peptide sequence. The design of a amphiphilic peptide, 3FD-IL, is described that comprises two repeats of a canonical 18 amino acid sequence associated with straight a-helical structures. Peptide 3FD-IL displays 3-fold screw symmetry in a helical conformation and self-assembles into nanosheets based on hexagonal packing of helices. Biophysical evidence from TEM, cryo-TEM, SAXS, AFM, and STEM measurements on the 3FD-IL nanosheets support a structural model based on a honeycomb lattice, in which the length of the peptide determines the thickness of the nanosheet and the packing of helices defines the presence of nanoscale channels that permeate the sheet. The honeycomb structure can be rationalized on the basis of geometrical packing frustration in which the channels occupy defect sites that define a periodic superlattice. The resultant 2D materials may have potential as materials for nanoscale transport and controlled release applications. C1 [Magnotti, Elizabeth L.; Hughes, Spencer A.; Wang, Shengyuan; Hough, Lillian; Karumbamkandathil, Arshad; Lian, Tianquan; Conticello, Vincent P.] Emory Univ, Dept Chem, Atlanta, GA 30322 USA. [Dillard, Rebecca S.; Wright, Elizabeth R.] Emory Univ, Sch Med, Dept Pediat, Childrens Healthcare Atlanta, Atlanta, GA 30322 USA. [Wall, Joseph S.] Brookhaven Natl Lab, POB 5000, Upton, NY 11973 USA. [Zuo, Xiaobing] Argonne Natl Lab, Xray Sci Div, 9700 South Cass Ave, Argonne, IL 60439 USA. [Magnotti, Elizabeth L.] Harvard Med Sch, Dept Canc Immunol & Virol, Dana Farber Canc Inst, Dept Med, 450 Brookline Ave, Boston, MA 02215 USA. RP Conticello, VP (reprint author), Emory Univ, Dept Chem, Atlanta, GA 30322 USA. EM vcontic@emory.edu FU National Science Foundation [0923395, CHE-1309817]; National Institutes of Health [S10 RR025679]; Robert P. Apkarian Integrated Electron Microscopy Core (RPAIEMC); Emory College of Arts and Sciences; Emory University School of Medicine; National Center for Advancing Translational Sciences of the National Institutes of Health [UL1TR000454]; U.S. D.O.E. Office of Basic Energy Sciences, Division of Material Sciences [W-31-109-Eng-38]; NSF [CHE-1012620, CHE-1412580]; Emory University; Children's Healthcare of Atlanta; Georgia Research Alliance; Center for AIDS Research at Emory University [P30 AI050409]; James B. Pendleton Charitable Trust; NIH [R01GM104540] FX The electron microscopy data described here were gathered on either a JEOL JEM-2200FS 200 kV TEM (supported by a National Science Foundation Major Research Instrumentation Grant 0923395) or on a JEOL JEM-1400 120 kV TEM (supported by a National Institutes of Health Grant S10 RR025679). This study was supported in part by the Robert P. Apkarian Integrated Electron Microscopy Core (RPAIEMC), which is subsidized by the Emory College of Arts and Sciences and the Emory University School of Medicine and is one of the Emory Integrated Core Facilities. Additional support was provided by the National Center for Advancing Translational Sciences of the National Institutes of Health under award number UL1TR000454. The content is solely the responsibility of the authors and does not necessarily reflect the official views of the National Institutes of Health. This work benefited from the use of the A.P.S. funded by U.S. D.O.E. Office of Basic Energy Sciences, Division of Material Sciences, under contract W-31-109-Eng-38. We acknowledge the assistance of Dr. Anil Mehta for the construction of the molecular model of the honeycomb structure. V.P.C. acknowledges financial support from NSF grants CHE-1012620 and CHE-1412580. T.L. acknowledges the financial support from the National Science Foundation (CHE-1309817). E.R.W. acknowledges support from Emory University, Children's Healthcare of Atlanta, the Georgia Research Alliance, the Center for AIDS Research at Emory University (P30 AI050409), the James B. Pendleton Charitable Trust, and NIH grant R01GM104540. NR 79 TC 0 Z9 0 U1 43 U2 43 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 DEC 21 PY 2016 VL 138 IS 50 BP 16274 EP 16282 DI 10.1021/jacs.6b06592 PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EG0NM UT WOS:000390729500021 PM 27936625 ER PT J AU DeVine, JA Weichman, ML Zhou, XY Ma, JY Jiang, B Guo, H Neumark, DM AF DeVine, Jessalyn A. Weichman, Marissa L. Zhou, Xueyao Ma, Jianyi Jiang, Bin Guo, Hua Neumark, Daniel M. TI Non-Adiabatic Effects on Excited States of Vinylidene Observed with Slow Photoelectron Velocity-Map Imaging SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID POTENTIAL-ENERGY SURFACE; DISCRETE VARIABLE REPRESENTATION; ACETYLENE ISOMERIZATION; UNIMOLECULAR REACTION; QUANTUM CALCULATIONS; TRIPLET VINYLIDENE; STATIONARY-POINTS; REACTION DYNAMICS; NEGATIVE-IONS; SPECTROSCOPY AB High-resolution slow photoelectron velocity-map imaging spectra of cryogenically cooled (X) over tilde B-2(2) H2CC- and D2CC- in the region of the vinylidene triplet excited states are reported. Three electronic bands are observed and, with the assistance of electronic structure calculations and quantum dynamics on ab initio-based near-equilibrium potential energy surfaces, are assigned as detachment to the (a) over tilde B-3(2) (T-1), (b) over tilde (3)A(2) (T-2), and (A) over tilde (1)A(2) (S-1) excited states of neutral vinylidene. This work provides the first experimental observation of the (A) over tilde singlet excited state of H2CC. While regular vibrational structure is observed for the (a) over tilde and (A) over tilde electronic bands, a number of irregular features are resolved in the vicinity of the (b) over tilde band vibrational origin. High-level ab initio calculations suggest that this anomalous structure arises from a conical intersection between the (a) over tilde and (b) over tilde triplet states near the (b) over tilde state minimum, which strongly perturbs the vibrational levels in the two electronic states through nonadiabatic coupling. Using the adiabatic electron affinity of H2CC previously measured to be 0.490(6) eV by Ervin and co-workers [J. Chem. Phys. 1989, 91, 5974], term energies for the excited neutral states of H2CC are found to be T-0((a) over tilde B-3(2)) = 2.064(6), T-0((b) over tilde (3)A(2)) = 2.738(6), and T-0((A) over tilde (1)A(2)) = 2.991(6) eV. C1 [DeVine, Jessalyn A.; Weichman, Marissa L.; Neumark, Daniel M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Zhou, Xueyao; Jiang, Bin] Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China. [Ma, Jianyi] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China. [Guo, Hua] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA. [Neumark, Daniel M.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Neumark, DM (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Jiang, B (reprint author), Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China.; Neumark, DM (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM bjiangch@ustc.edu.cn; dneumark@berkeley.edu OI Weichman, Marissa/0000-0002-2551-9146; Neumark, Daniel/0000-0002-3762-9473; Zhou, Xueyao/0000-0002-7038-9360; Guo, Hua/0000-0001-9901-053X; jiang, bin/0000-0003-2696-5436 FU Air Force Office of Scientific Research [FA9550-16-1-0097]; US Department of Energy [DE-SC0015997]; National Natural Science Foundation of China [91441107, 21573203]; National Science Foundation FX This research is funded by the Air Force Office of Scientific Research (No. FA9550-16-1-0097 to D.M.N.), by the US Department of Energy (No. DE-SC0015997 to H.G.), and by the National Natural Science Foundation of China (No. 91441107 to J.M. and No. 21573203 to B.J.). M.L.W. thanks the National Science Foundation for a graduate research fellowship. The authors thank Robert Field for many useful discussions. NR 88 TC 0 Z9 0 U1 18 U2 18 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 DEC 21 PY 2016 VL 138 IS 50 BP 16417 EP 16425 DI 10.1021/jacs.6b10233 PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EG0NM UT WOS:000390729500037 PM 27936652 ER PT J AU Bandstra, MS Aucott, TJ Brubaker, E Chivers, DH Cooper, RJ Curtis, JC Davis, JR Joshi, TH Kua, J Meyer, R Negut, V Quinlan, M Quiter, BJ Srinivasan, S Zakhor, A Zhang, R Vetter, K AF Bandstra, Mark S. Aucott, Timothy J. Brubaker, Erik Chivers, Daniel H. Cooper, Reynold J. Curtis, Joseph C. Davis, John R. Joshi, Tenzing H. Kua, John Meyer, Ross Negut, Victor Quinlan, Michael Quiter, Brian J. Srinivasan, Shreyas Zakhor, Avideh Zhang, Richard Vetter, Kai TI RadMAP: The Radiological. Multi-sensor Analysis Platform SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Gamma-ray detection; Gamma-ray imaging; Background radiation; Data fusion; Homeland security; Radiological search ID MOBILE SPECTROSCOPY; IMAGING-SYSTEMS; RAY; ALGORITHMS; DETECTOR; SPECTRA; SEARCH AB The variability of gamma-ray and neutron background during the operation of a mobile detector system greatly limits the ability of the system to detect weak radiological and nuclear threats. The natural radiation background measured by a mobile detector system is the result of many factors, including the radioactivity of nearby materials, the geometric configuration of those materials and the system, the presence of absorbing materials, and atmospheric conditions. Background variations tend to be highly non-Poissonian, making it difficult to set robust detection thresholds using knowledge of the mean background rate alone. The Radiological Multi-sensor Analysis Platform (RadMAP) system is designed to allow the systematic study of natural radiological background variations and to serve as a development platform for emerging concepts in mobile radiation detection and imaging. To do this, RadMAP has been used to acquire extensive, systematic background measurements and correlated contextual data that can be used to test algorithms and detector modalities at low false alarm rates. By combining gamma-ray and neutron detector systems with data from contextual sensors, the system enables the fusion of data from multiple sensors into novel data products. The data are curated in a common format that allows for rapid querying across all sensors, creating detailed multi-sensor datasets that are used to study correlations between radiological and contextual data, and develop and test novel techniques in mobile detection and imaging. In this paper we will describe the instruments that comprise the RadMAP system, the effort to curate and provide access to multi-sensor data, and some initial results on the fusion of contextual and radiological data. C1 [Bandstra, Mark S.; Chivers, Daniel H.; Cooper, Reynold J.; Curtis, Joseph C.; Joshi, Tenzing H.; Kua, John; Meyer, Ross; Negut, Victor; Quinlan, Michael; Quiter, Brian J.; Vetter, Kai] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA USA. [Aucott, Timothy J.; Curtis, Joseph C.; Davis, John R.; Srinivasan, Shreyas; Vetter, Kai] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. [Brubaker, Erik] Sandia Natl Labs, Livermore, CA USA. [Srinivasan, Shreyas; Zakhor, Avideh; Zhang, Richard] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. RP Bandstra, MS (reprint author), Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA USA. EM msbandstra@lbl.gov FU U.S. Department of Homeland Security Domestic Nuclear Detection Office [2011-DN-077-ARI049-03, HSHQDC-14-X-00197, IAA HSHQDC-11-X-00380]; U.S. Department of Energy by Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the U.S. Department of Homeland Security Domestic Nuclear Detection Office under Grant Award 2011-DN-077-ARI049-03, HSHQDC-14-X-00197, and IAA HSHQDC-11-X-00380.; This work was also performed under the auspices of the U.S. Department of Energy by Lawrence Berkeley National Laboratory under Contract DE-AC02-05CH11231.; Data storage, processing, and the GRDC science gateway all use resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This support does not constitute an express or implied endorsement on the part of the government. NR 55 TC 1 Z9 1 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 DEC 21 PY 2016 VL 840 BP 59 EP 68 DI 10.1016/j.nima.2016.09.040 PG 10 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EG1WV UT WOS:000390825800008 ER PT J AU Guo, XF Lipp, C Tiferet, E Lanzirotti, A Newville, M Engelhard, MH Wu, D Ilton, ES Sutton, SR Xu, HW Burns, PC Navrotsky, A AF Guo, Xiaofeng Lipp, Christian Tiferet, Eitan Lanzirotti, Antonio Newville, Matthew Engelhard, Mark H. Wu, Di Ilton, Eugene S. Sutton, Stephen R. Xu, Hongwu Burns, Peter C. Navrotsky, Alexandra TI Structure and thermodynamic stability of UTa3O10, a U(v)-bearing compound SO DALTON TRANSACTIONS LA English DT Article ID HIGH-TEMPERATURE CALORIMETRY; MIXED-OXIDE CATALYSTS; X-RAY; ACRYLONITRILE CATALYSTS; SELECTIVE OXIDATION; JAHNBERG-STRUCTURE; CRYSTAL-STRUCTURES; URANIUM; USB3O10; ENERGETICS AB Heating a mixture of uranyl(vi) nitrate and tantalum(v) oxide in the molar ratio of 2: 3 to 1400 degrees C resulted in the formation of a new compound, UTa3O10. The honey colored to yellow brown crystals of UTa3O10 crystallize in an orthorhombic structure with the space group Fddd (no. 70), lattice parameters a = 7.3947(1), b = 12.7599(2), c = 15.8156(2) angstrom, and Z = 8. Vertex sharing [TaO6](7-) octahedra of two crystallographically distinct Ta cations form a three dimensional tantalate framework. Within this framework, six membered rings of [TaO6](7-) octahedra are formed within the (001) plane. The center of these rings is occupied by the uranyl cations [UO2](+), with an oxidation state of +5 for uranium. The pentavalence of U and Ta was confirmed by X-ray photoelectron spectroscopy and X-ray adsorption spectroscopy. The enthalpy of formation of UTa3O10 from Ta2O5, beta-U3O7, and U3O8 has been determined to be 13.1 +/- 18.1 kJ mol(-1) using high temperature oxide melt solution calorimetry with sodium molybdate as the solvent at 700 degrees C. The close to zero enthalpy of formation of UTa3O10 can be explained by closely balanced structural stabilizing and destabilizing factors, which may also apply to other UM3O10 compounds. C1 [Guo, Xiaofeng; Xu, Hongwu] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. [Guo, Xiaofeng; Navrotsky, Alexandra] Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA. [Guo, Xiaofeng; Navrotsky, Alexandra] Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA. [Lipp, Christian; Burns, Peter C.] Univ Notre Dame, Dept Civil & Environm Engn & Earth Sci, 156 Fitzpatrick Hall, Notre Dame, IN 46556 USA. [Tiferet, Eitan] Nucl Res Ctr Negev, Israel Inst, IL-84190 Beer Sheva, Israel. [Lanzirotti, Antonio; Newville, Matthew; Sutton, Stephen R.] Univ Chicago, Ctr Adv Radiat Sources, Chicago, IL 60637 USA. [Engelhard, Mark H.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Wu, Di] Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99163 USA. [Ilton, Eugene S.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Sutton, Stephen R.] Univ Chicago, Dept Geophys Sci, 5734 S Ellis Ave, Chicago, IL 60637 USA. [Burns, Peter C.] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA. RP Navrotsky, A (reprint author), Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA.; Navrotsky, A (reprint author), Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA. EM anavrotsky@ucdavis.edu RI Wu, Di/A-3039-2014 OI Wu, Di/0000-0001-6879-321X FU Materials Science of Actinides, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DESC0001089]; Laboratory Directed Research and Development (LDRD) program, through the G. T. Seaborg Institute, of Los Alamos National Laboratory (LANL) [DE-AC52-06NA25396]; National Science Foundation - Earth Sciences [EAR-1128799]; Department of Energy - GeoSciences [DE-FG02-94ER14466]; DOE Office of Science [DE-AC02-06CH11357]; Office of Biological and Environmental Research; U.S. DOE [DE-AC06-76RLO1930] FX This paper is based on work supported as part of the Materials Science of Actinides, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DESC0001089. X. G was also supported by a Seaborg postdoctoral fellowship from the Laboratory Directed Research and Development (LDRD) program, through the G. T. Seaborg Institute, of Los Alamos National Laboratory (LANL), which is operated by Los Alamos National Security LLC, under DOE Contract DE-AC52-06NA25396. The XAS work was performed at GeoSoilEnviroCARS (The University of Chicago, Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation - Earth Sciences (EAR-1128799) and Department of Energy - GeoSciences (DE-FG02-94ER14466). 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. The XPS analyses were 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. PNNL is operated by Battelle for the U.S. DOE under contract DE-AC06-76RLO1930. We thank Qi Liang and Mark Asta for their preliminary computational work, discussion. NR 58 TC 1 Z9 1 U1 13 U2 13 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PD DEC 21 PY 2016 VL 45 IS 47 BP 18892 EP 18899 DI 10.1039/c6dt02843h PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EF1KE UT WOS:000390082900016 PM 27722670 ER PT J AU Zhou, YZ Yen, CH Hu, YH Wang, CM Cheng, XN Wai, CM Yang, J Lin, YH AF Zhou, Yazhou Yen, Clive H. Hu, Yun Hang Wang, Chongmin Cheng, Xiaonong Wai, Chien M. Yang, Juan Lin, Yuehe TI Making ultrafine and highly-dispersive multimetallic nanoparticles in three-dimensional graphene with supercritical fluid as excellent electrocatalyst for oxygen reduction reaction SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID MEMBRANE FUEL-CELLS; 3D POROUS GRAPHENE; ONE-POT SYNTHESIS; CARBON NANOTUBES; HIGH-PERFORMANCE; BIMETALLIC NANOPARTICLES; METHANOL OXIDATION; SENSOR MATERIAL; OXIDE; CATALYST AB Three-dimensional (3D) graphene showed an advanced support for designing porous electrode materials due to its high specific surface area, large pore volume, and excellent electronic property. However, the electrochemical properties of reported porous electrode materials still need to be improved further. The current challenge is how to deposit desirable nanoparticles (NPs) with controllable structure, loading and composition in 3D graphene while maintaining the high dispersion. Herein, we demonstrate a modified supercritical fluid (SCF) technique to address this issue by controlling the SCF system. Using this superior method, a series of Pt-based/3D graphene materials with the ultrafine-sized, highly dispersive and controllable composition multimetallic NPs were successfully synthesized. Specifically, the resultant Pt40Fe60/3D graphene showed a significant enhancement in electrocatalytic performance for the oxygen reduction reaction (ORR), including a factor of 14.2 enhancement in mass activity (1.70 A mg(Pt)(-1)), a factor of 11.9 enhancement in specific activity (1.55 mA cm(-2)), and higher durability compared with that of Pt/C catalyst. After careful comparison, the Pt40Fe60/3D graphene catalyst shows the higher ORR activity than most of the reported similar 3D graphene-based catalysts. The successful synthesis of such attractive materials by this method also paves the way to develop 3D graphene in widespread applications. C1 [Zhou, Yazhou; Yang, Juan] Jiangsu Univ, Sch Mat Sci & Engn, Zhenjiang 212013, Peoples R China. [Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Yen, Clive H.; Wai, Chien M.] Univ Idaho, Dept Chem, Moscow, ID 83844 USA. [Hu, Yun Hang] Michigan Technol Univ, Dept Mat Sci & Engn, Houghton, MI 49931 USA. [Wang, Chongmin] Pacific Northwest Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd, Richland, WA 99352 USA. RP Zhou, YZ; Yang, J (reprint author), Jiangsu Univ, Sch Mat Sci & Engn, Zhenjiang 212013, Peoples R China.; Lin, YH (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. EM zhouyazhou60@gmail.com; yangjuan6347@mail.ujs.edu.cn; yuehe.lin@wsu.edu FU National Natural Science Foundation of China [51572114]; Laboratory Directed Research and Development Program as part of the Chemical Imaging Initiative at PNNL; DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RLO1830] FX We gratefully acknowledge the financial support from the National Natural Science Foundation of China (51572114). We are very grateful for the support from D. Du and C. Zhu (Washington State University, USA). We also thank Y. He for STEM measurements (Pacific Northwest National Laboratory, PNNL, USA). The microscopic study described in this study is supported by the Laboratory Directed Research and Development Program as part of the Chemical Imaging Initiative at PNNL. The work 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. We also thank the Franceschi Microscopy & Image Center at Washington State University for TEM measurements. NR 59 TC 1 Z9 1 U1 27 U2 27 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PD DEC 21 PY 2016 VL 4 IS 47 BP 18628 EP 18638 DI 10.1039/c6ta08508c PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EF1KH UT WOS:000390083200049 ER PT J AU Simmons, TJ Mortimer, JC Bernardinelli, OD Poppler, AC Brown, SP Deazevedo, ER Dupree, R Dupree, P AF Simmons, Thomas J. Mortimer, Jenny C. Bernardinelli, Oigres D. Poppler, Ann-Christin Brown, Steven P. deazevedo, Eduardo R. Dupree, Ray Dupree, Paul TI Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR SO NATURE COMMUNICATIONS LA English DT Article ID NUCLEAR-MAGNETIC-RESONANCE; CARBON-CARBON CONNECTIVITIES; NEUTRON FIBER DIFFRACTION; HYDROGEN-BONDING SYSTEM; ANGLE-SPINNING NMR; SYNCHROTRON X-RAY; ARABIDOPSIS-THALIANA; MOLECULAR ARCHITECTURE; CRYSTAL-STRUCTURE; C-13 NMR AB Exploitation of plant lignocellulosic biomass is hampered by our ignorance of the molecular basis for its properties such as strength and digestibility. Xylan, the most prevalent non-cellulosic polysaccharide, binds to cellulose microfibrils. The nature of this interaction remains unclear, despite its importance. Here we show that the majority of xylan, which forms a threefold helical screw in solution, flattens into a twofold helical screw ribbon to bind intimately to cellulose microfibrils in the cell wall. C-13 solid-state magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy, supported by in silico predictions of chemical shifts, shows both two-and threefold screw xylan conformations are present in fresh Arabidopsis stems. The twofold screw xylan is spatially close to cellulose, and has similar rigidity to the cellulose microfibrils, but reverts to the threefold screw conformation in the cellulose-deficient irx3 mutant. The discovery that induced polysaccharide conformation underlies cell wall assembly provides new principles to understand biomass properties. C1 [Simmons, Thomas J.; Mortimer, Jenny C.; Bernardinelli, Oigres D.; Dupree, Paul] Univ Cambridge, Dept Biochem, Hopkins Bldg,Downing Site, Cambridge CB2 1QW, England. [Simmons, Thomas J.; Mortimer, Jenny C.; Bernardinelli, Oigres D.; Dupree, Paul] Univ Cambridge, Leverhulme Ctr Nat Mat Innovat, Hopkins Bldg,Downing Site, Cambridge CB2 1QW, England. [Bernardinelli, Oigres D.; deazevedo, Eduardo R.] Univ Sao Paulo, Inst Fis Sao Carlos, Dept Fis & Ciencia Interdisciplinar, Caixa Postal 369, BR-13660970 Sao Paulo, Brazil. [Bernardinelli, Oigres D.; Poppler, Ann-Christin; Brown, Steven P.; Dupree, Ray] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England. [Mortimer, Jenny C.] Lawrence Berkeley Natl Lab, Joint Bioenergy Inst, Berkeley, CA 94720 USA. [Bernardinelli, Oigres D.] Univ Estadual Campinas, Inst Quim, Caixa Postal 6154, BR-13084862 Campinas, SP, Brazil. RP Dupree, P (reprint author), Univ Cambridge, Dept Biochem, Hopkins Bldg,Downing Site, Cambridge CB2 1QW, England.; Dupree, P (reprint author), Univ Cambridge, Leverhulme Ctr Nat Mat Innovat, Hopkins Bldg,Downing Site, Cambridge CB2 1QW, England.; Dupree, R (reprint author), Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England. EM ray.dupree@warwick.ac.uk; pd101@cam.ac.uk RI Sao Carlos Institute of Physics, IFSC/USP/M-2664-2016; OI Dupree, Paul/0000-0001-9270-6286; Poppler, Ann-Christin/0000-0002-0624-1708 FU BBSRC Grant via BBSRC Sustainable Bioenergy Cell Wall Sugars Programme [BB/G016240/1]; CNPq [159341/2011-6, 206278/2014-4]; Royal Society; Leverhulme Trust grant for the Centre for Natural Material Innovation; EPSRC; BBSRC; University of Warwick; Birmingham Science City Advanced Materials Projects; Advantage West Midlands (AWM); European Regional Development Fund (ERDF) FX We thank Dinu Iuga, Shazeaa Ishmael, Howard Griffiths and Moritz Meyer for their help. This work was part supported by BBSRC Grant BB/G016240/1 via The BBSRC Sustainable Bioenergy Cell Wall Sugars Programme. ODB and ERdA are grateful to CNPq for financial support for this work via Grants # 159341/2011-6 and 206278/2014-4. ACP is grateful to the Royal Society for a Newton International Fellowship. PD is supported by the Leverhulme Trust grant for the Centre for Natural Material Innovation. The UK 850 MHz solid-state NMR Facility used in this research was funded by EPSRC and BBSRC, as well as the University of Warwick including via part funding through Birmingham Science City Advanced Materials Projects 1 and 2 supported by Advantage West Midlands (AWM) and the European Regional Development Fund (ERDF). (Contract reference PR140003 for work after 5 January 2015). DFT calculations of NMR parameters were performed at the Centre for Scientific Computing at the University of Warwick. NR 50 TC 0 Z9 0 U1 26 U2 26 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC 21 PY 2016 VL 7 AR 13902 DI 10.1038/ncomms13902 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF3JL UT WOS:000390220600001 PM 28000667 ER PT J AU Altmeyer, M Guterding, D Hirschfeld, PJ Maier, TA Valenti, R Scalapino, DJ AF Altmeyer, Michaela Guterding, Daniel Hirschfeld, P. J. Maier, Thomas A. Valenti, Roser Scalapino, Douglas J. TI Role of vertex corrections in the matrix formulation of the random phase approximation for the multiorbital Hubbard model SO PHYSICAL REVIEW B LA English DT Article ID IRON-BASED SUPERCONDUCTORS; CUPRATE SUPERCONDUCTORS; PAIRING MECHANISM; BAND-STRUCTURE; SYMMETRY AB In the framework of a multiorbital Hubbard model description of superconductivity, a matrix formulation of the superconducting pairing interaction that has been widely used is designed to treat spin, charge, and orbital fluctuations within a random phase approximation (RPA). In terms of Feynman diagrams, this takes into account particle-hole ladder and bubble contributions as expected. It turns out, however, that this matrix formulation also generates additional terms which have the diagrammatic structure of vertex corrections. Here we examine these terms and discuss the relationship between the matrix-RPA superconducting pairing interaction and the Feynman diagrams that it sums. C1 [Altmeyer, Michaela; Guterding, Daniel; Valenti, Roser] Goethe Univ Frankfurt, Inst Theoret Phys, Max von Laue Str 1, D-60438 Frankfurt, Germany. [Hirschfeld, P. J.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA. [Maier, Thomas A.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Maier, Thomas A.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. [Scalapino, Douglas J.] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA. RP Altmeyer, M (reprint author), Goethe Univ Frankfurt, Inst Theoret Phys, Max von Laue Str 1, D-60438 Frankfurt, Germany. OI Guterding, Daniel/0000-0003-3958-8801 FU German Research Foundation (Deutsche Forschungsgemeinschaft) [SFB/TR49, SPP1458]; Department of Energy [DE-FG02-05ER46236]; Center for Nanophase Materials Science at ORNL; Division of Scientific User Facilities, U.S. DOE; Kavli Institute for Theoretical Physics at the University of California, Santa Barbara [NSF PHY-1125915] FX We would like to thank K. Zantout, A. Romer, Y. Wang, P. Lange, P. Kopietz, and C. Gros for useful discussions. M.A., D.G., and R.V. thank the German Research Foundation (Deutsche Forschungsgemeinschaft) for support through Grants No. SFB/TR49 and No. SPP1458. P.J.H. acknowledges support through Department of Energy Grant No. DE-FG02-05ER46236. T.A.M. and D.J.S. acknowledge support through the Center for Nanophase Materials Science at ORNL, which is sponsored by the Division of Scientific User Facilities, U.S. DOE. M.A. and R.V. further acknowledge partial support by the Kavli Institute for Theoretical Physics at the University of California, Santa Barbara, under Grant No. NSF PHY-1125915. NR 35 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 21 PY 2016 VL 94 IS 21 AR 214515 DI 10.1103/PhysRevB.94.214515 PG 5 WC Physics, Condensed Matter SC Physics GA EF3TS UT WOS:000390247900006 ER PT J AU Kamano, H Lee, TSH AF Kamano, H. Lee, T. -S. H. TI Toward establishing low-lying Lambda and Sigma hyperon resonances with the (K)over-bar + d -> pi plus Y plus N reaction SO PHYSICAL REVIEW C LA English DT Article AB Amodel for the (K) over bard -> pi YN reactions with Y = Lambda, Sigma is developed, aiming at establishing the low-lying Lambda and Sigma hyperon resonances through analyzing the forthcoming data from the J-PARC E31 experiment. The off-shell amplitudes generated from the dynamical coupled-channels (DCC) model, which was developed in Kamano et al. [ Phys. Rev. C 90, 065204 (2014)], are used as input to the calculations of the elementary (K) over barN -> (K) over bar N and (K) over bar N -> pi Y subprocesses in the (K) over bard -> pi YN reactions. It is shown that the cross sections for the J-PARC E31 experiment with a rather high incoming-(K) over bar momentum, vertical bar(p) over bar (K)vertical bar = 1 GeV, can be predicted reliably only when the input (K) over bar N -> (K) over bar N amplitudes are generated from a (K) over bar N model, such as the DCC model used in this investigation, which describes the data of the (K) over bar N reactions at energies far beyond the (K) over bar N threshold. We find that the data of the threefold differential cross section d sigma/(dM(pi Sigma)d Omega(pn)) for the K(-)d -> pi Sigma n reaction below the (K) over bar N threshold can be used to test the predictions of the resonance poles associated with Lambda (1405). We also find that the momentum dependence of the threefold differential cross sections for the K(-)d -> pi(-)Lambda p reaction can be used to examine the existence of a low-lying J(P) = 1/2(+) Sigma resonance with a pole mass M-R = 1457-i39 MeV, which was found from analyzing the K(-)p reaction data within the employed DCC model. C1 [Kamano, H.] KEK, High Energy Accelerator Res Org, IPNS, KEK Theory Ctr, Tsukuba, Ibaraki 3050801, Japan. [Kamano, H.] KEK, IPNS, KEK Theory Ctr, J PARC Branch, Tokai, Ibaraki 3191106, Japan. [Lee, T. -S. H.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. RP Kamano, H (reprint author), KEK, High Energy Accelerator Res Org, IPNS, KEK Theory Ctr, Tsukuba, Ibaraki 3050801, Japan.; Kamano, H (reprint author), KEK, IPNS, KEK Theory Ctr, J PARC Branch, Tokai, Ibaraki 3191106, Japan. FU Japan Society for the Promotion of Science (JSPS) KAKENHI Grant [JP25800149]; U.S. Department of Energy, Office of Nuclear Physics Division [DE-AC02-06CH11357] FX The authors would like to thank Dr. S. Ohnishi for illuminating discussions on his recent studies of K- d -> pi Sigma n. H.K. would also like to thank Professor H. Noumi for useful communications on the status of the J-PARC E31 experiment. This work was supported by Japan Society for the Promotion of Science (JSPS) KAKENHI Grant No. JP25800149 and by the U.S. Department of Energy, Office of Nuclear Physics Division, under Contract No. DE-AC02-06CH11357. This research used resources of the National Energy Research Scientific Computing Center and resources provided on Blues and Fusion, high-performance computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 43 TC 0 Z9 0 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD DEC 21 PY 2016 VL 94 IS 6 AR 065205 DI 10.1103/PhysRevC.94.065205 PG 13 WC Physics, Nuclear SC Physics GA EF3ZS UT WOS:000390264600002 ER PT J AU Tiator, L Doring, M Workman, RL Hadzimehmedovic, M Osmanovic, H Omerovic, R Stahov, J Svarc, A AF Tiator, L. Doring, M. Workman, R. L. Hadzimehmedovic, M. Osmanovic, H. Omerovic, R. Stahov, J. Svarc, A. TI Baryon transition form factors at the pole SO PHYSICAL REVIEW C LA English DT Article ID ELECTROMAGNETIC-EXCITATION; DELTA(1232) RESONANCE; SCATTERING-AMPLITUDE; DELTA TRANSITION; ELECTROPRODUCTION; NUCLEON; PION; PHOTOPRODUCTION; ISOBAR; MODEL AB Electromagnetic resonance properties are uniquely defined at the pole and do not depend on the separation of the resonance from background or the decay channel. Photon-nucleon branching ratios are nowadays often quoted at the pole, and we generalize the considerations to the case of virtual photons. We derive and compare relations for nucleon to baryon transition form factors both for the Breit-Wigner and the pole positions. Using the MAID2007 and SAID SM08 partial wave analyses of pion electroproduction data, we compare the G(M), G(E), and G(C) form factors for the Delta(1232) resonance excitation at the Breit-Wigner resonance and pole positions up to Q(2) = 5 GeV2. We also explore the E/M and S/M ratios as functions of Q(2). For pole and residue extraction, we apply the Laurent + Pietarinen method. C1 [Tiator, L.] Johannes Gutenberg Univ Mainz, Inst Kernphys, D-55099 Mainz, Germany. [Doring, M.; Workman, R. L.] George Washington Univ, Washington, DC 20052 USA. [Doring, M.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Hadzimehmedovic, M.; Osmanovic, H.; Omerovic, R.; Stahov, J.] Univ Tuzla, Fac Nat Sci & Math, Univ Ska 4, Tuzla 75000, Bosnia & Herceg. [Svarc, A.] Rudjer Boskovic Inst, Bijenicka Cesta 54,POB 180, Zagreb 10002, Croatia. RP Tiator, L (reprint author), Johannes Gutenberg Univ Mainz, Inst Kernphys, D-55099 Mainz, Germany. FU US Department of Energy Grant [DE-SC0014133]; Deutsche Forschungsgemeinschaft [SFB 1044]; RFBR [13-02-00425]; National Science Foundation (CAREER) [PHY-1452055]; National Science Foundation (PIF) [1415459]; US Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC05-06OR23177] FX This work was supported in part by US Department of Energy Grant No. DE-SC0014133, by the Deutsche Forschungsgemeinschaft (SFB 1044), and by RFBR Grant No. 13-02-00425. M.D. is supported by the National Science Foundation (CAREER Grant No. PHY-1452055 and PIF Grant No. 1415459) and by the US Department of Energy, Office of Science, Office of Nuclear Physics under Contract No. DE-AC05-06OR23177. NR 69 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD DEC 21 PY 2016 VL 94 IS 6 AR 065204 DI 10.1103/PhysRevC.94.065204 PG 9 WC Physics, Nuclear SC Physics GA EF3ZS UT WOS:000390264600001 ER PT J AU Kang, ZB Wang, EK Wang, XN Xing, HX AF Kang, Zhong-Bo Wang, Enke Wang, Xin-Nian Xing, Hongxi TI Transverse momentum broadening in semi-inclusive deep inelastic scattering at next-to-leading order SO PHYSICAL REVIEW D LA English DT Article ID MULTIPLE PARTON SCATTERING; MODIFIED FRAGMENTATION FUNCTIONS; RADIATIVE ENERGY-LOSS; DRELL-YAN PROCESS; NUCLEAR MODIFICATION; P PLUS; COLLISIONS; QCD; LHC; BREMSSTRAHLUNG AB Within the framework of higher-twist collinear factorization, transverse momentum broadening for the final hadrons in semi-inclusive deeply inelastic e + A collisions is studied at the next-to-leading order (NLO) in perturbative QCD. Through explicit calculations of real and virtual corrections at twist 4, the transverse-momentum-weighted differential cross section due to double scattering is shown to factorize at NLO and can be expressed as a convolution of twist-4 nuclear parton correlation functions, the usual twist2 fragmentation functions and hard parts which are finite and free of any divergences. A QCD evolution equation is also derived for the renormalized twist-4 quark-gluon correlation function which can be applied to future phenomenological studies of transverse momentum broadening and jet quenching at NLO. C1 [Kang, Zhong-Bo; Xing, Hongxi] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Wang, Enke; Wang, Xin-Nian] Cent China Normal Univ, Inst Particle Phys, Wuhan 430079, Peoples R China. [Wang, Enke; Wang, Xin-Nian] Cent China Normal Univ, Key Lab Lepton & Quark Phys MOE, Wuhan 430079, Peoples R China. [Wang, Xin-Nian] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Xing, Hongxi] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Xing, Hongxi] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Kang, Zhong-Bo] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. RP Kang, ZB (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Kang, ZB (reprint author), Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. EM zkang@lanl.gov; wangek@mail.ccnu.edu.cn; xnwang@lbl.gov; hxing@northwestern.edu RI Kang, Zhongbo/P-3645-2014 FU U.S. Department of Energy, Office of Science, Office of High Energy and Nuclear Physics, Division of Nuclear Physics [DE-AC52-06NA25396, DE-AC02-05CH11231]; JET Collaboration; National Science Foundation of China [11221504, 10825523]; China Ministry of Science and Technology [2014DFG02050]; Major State Basic Research Development Program in China [2014CB845404] FX This work is supported by the U.S. Department of Energy, Office of Science, Office of High Energy and Nuclear Physics, Division of Nuclear Physics, under Contract No. DE-AC52-06NA25396 and No. DE-AC02-05CH11231, and within the framework of the JET Collaboration, the National Science Foundation of China under Grants No. 11221504 and No. 10825523, China Ministry of Science and Technology under Grant No. 2014DFG02050, and the Major State Basic Research Development Program in China (No. 2014CB845404). NR 88 TC 0 Z9 0 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 21 PY 2016 VL 94 IS 11 AR 114024 DI 10.1103/PhysRevD.94.114024 PG 20 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EF4BJ UT WOS:000390269200005 ER PT J AU Zhang, M Biswas, S Deng, WB Yu, HJ AF Zhang, Min Biswas, Sangita Deng, Wenbin Yu, Hongjun TI The Crystal Structure of Monovalent Streptavidin SO SCIENTIFIC REPORTS LA English DT Article ID CORE STREPTAVIDIN; BINDING; IMMUNOGENICITY; SYSTEM; MODEL AB The strong interaction between streptavidin (SA) and biotin is widely utilized in biotechnological applications. A SA variant, monovalent SA, was developed with a single and high affinity biotin-binding site within the intact tetramer. However, its structural characterization remains undetermined. Here, we seek to determine the crystal structure of monovalent SA at 1.7-angstrom resolution . We show that, in contrast to its 'close-state' in the only wild-type subunit, the L3,4 loops of three Dead SA subunits are free from crystal packing and remain in an 'open state', stabilized by a consistent H-bonding network involving S52. This H-bonding network also applies to the previously reported open state of the wildtype apo-SA. These results suggest that specific substitutions (N23A/S27D/S45A) at biotin-binding sites stabilize the open state of SA L3,4 loop, thereby further reducing biotin-binding affinity. The general features of the 'open state' SA among different SA variants may facilitate its rational design. The structural information of monovalent SA will be valuable for its applications across a wide range of biotechnological areas. C1 [Zhang, Min] Hubei Univ Arts & Sci, Coll Med, Xiangyang, Hubei, Peoples R China. [Zhang, Min; Biswas, Sangita; Deng, Wenbin] Univ Calif Davis, Sch Med, Dept Biochem & Mol Med, Davis, CA 95616 USA. [Yu, Hongjun] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. RP Deng, WB (reprint author), Univ Calif Davis, Sch Med, Dept Biochem & Mol Med, Davis, CA 95616 USA.; Yu, HJ (reprint author), Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. EM wbdeng@ucdavis.edu; yuhongjun05@gmail.com FU Foundation of Hubei Provincial Department of education, China [B2016168]; Doctoral Research Fund of Hubei University of Arts and Science; Project for Discipline Groups Construction of Food New-type Industrialization of Hubei University of Arts and Science; National Institutes of Health [R01NS061983, R01HD087566]; National Multiple Sclerosis Society; Shriners Hospitals for Children FX This research was supported by the Foundation of Hubei Provincial Department of education, China (B2016168), the Doctoral Research Fund of Hubei University of Arts and Science, and the Project for Discipline Groups Construction of Food New-type Industrialization of Hubei University of Arts and Science. W.D. was supported by grants from National Institutes of Health (R01NS061983 and R01HD087566), the National Multiple Sclerosis Society, and Shriners Hospitals for Children. NR 23 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 DEC 21 PY 2016 VL 6 AR 35915 DI 10.1038/srep35915 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF3CB UT WOS:000390201000001 PM 28000673 ER PT J AU Barkholtz, HM Chong, L Kaiser, ZB Xu, T Liu, DJ AF Barkholtz, Heather M. Chong, Lina Kaiser, Zachary B. Xu, Tao Liu, Di-Jia TI Enhanced performance of non-PGM catalysts in air operated PEM-fuel cells SO INTERNATIONAL JOURNAL OF HYDROGEN ENERGY LA English DT Article; Proceedings Paper CT Conference on Electrolysis and Fuel Cell Discussions (EFCD) - Challenges Towards Zero Platinum for Oxygen Reduction CY SEP 13-16, 2015 CL La Grande Motte, FRANCE DE Oxygen reduction reaction; Fuel cell; Non-platinum group metal; MOF; Fe-N-C catalyst ID OXYGEN REDUCTION REACTION; ZEOLITIC IMIDAZOLATE FRAMEWORK; METAL-ORGANIC FRAMEWORKS; GAS-DIFFUSION ELECTRODES; NITROGEN-DOPED CARBON; NAFION CONTENT; LAYER; ELECTROCATALYSTS; IRON; OPTIMIZATION AB A non-platinum group metal (non-PGM) oxygen reduction catalyst was prepared from "support-free" zeolitic imidazolate framework (ZIF) precursor and tested in the proton exchange membrane fuel cell with air as the cathode feed. The iron nitrogen and carbon composite (Fe-N-C) based catalyst has high specific surface area decorated uniformly with active sites, which redefines the triple phase boundary (TPB) and requires re-optimization of the cathodic membrane electrode fabrication to ensure efficient mass and charge transports to the catalyst surface. This study reports an effort in optimizing catalytic ink formulation for the membrane electrode preparation and its impact to the fuel cell performance under air. Through optimization, the fuel cell areal current density as high as 115.2 mA/cm(2) at 0.8 V or 147.6 mA/cm(2) at 0.8 ViR-free has been achieved under one bar air. Impacts on fuel cell internal impedance and the water formation are also investigated. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. C1 [Barkholtz, Heather M.; Chong, Lina; Kaiser, Zachary B.; Liu, Di-Jia] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Barkholtz, Heather M.; Xu, Tao] Northern Illinois Univ, Dept Chem & Biochem, 1425 W Lincoln Hwy, De Kalb, IL 60115 USA. RP Liu, DJ (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM djliu@anl.gov NR 35 TC 0 Z9 0 U1 28 U2 28 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-3199 EI 1879-3487 J9 INT J HYDROGEN ENERG JI Int. J. Hydrog. Energy PD DEC 21 PY 2016 VL 41 IS 47 BP 22598 EP 22604 DI 10.1016/j.ijhydene.2016.08.193 PG 7 WC Chemistry, Physical; Electrochemistry; Energy & Fuels SC Chemistry; Electrochemistry; Energy & Fuels GA EE7HM UT WOS:000389786500073 ER PT J AU Vinitsky, EA Muramatsu, T Somayazulu, M Wanene, WK Liu, ZX Chandra, D Hemley, RJ AF Vinitsky, Eugene A. Muramatsu, Takaki Somayazulu, Maddury Wanene, Wilson K. Liu, Zhenxian Chandra, Dhanesh Hemley, Russell J. TI Structural, vibrational, and electronic properties of BaReH9 under pressure SO JOURNAL OF PHYSICS-CONDENSED MATTER LA English DT Article DE hydride superconductors; hydrogen-rich compounds; pressure-induced disorder ID METALLIC HYDROGEN; SUPERCONDUCTIVITY; DIFFRACTION; CALIBRATION AB We present a study of the high-pressure behavior of BaReH9, a novel hydrogen-rich compound, using optical, Raman, and infrared spectroscopy as well as synchrotron x-ray diffraction. The x-ray diffraction measurements demonstrate that BaReH9 retains its hexagonal structure on room temperature compression up to 40 GPa. Optical absorption shows the absence of a gap closure to 80 GPa. Raman and IR spectra reveal the pressure evolution of a newly observed phonon peak, and large peak broadening with increasing pressure. These data constrain the disorder present in the material following the P-T paths explored. C1 [Vinitsky, Eugene A.; Muramatsu, Takaki; Somayazulu, Maddury; Liu, Zhenxian] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. [Wanene, Wilson K.; Chandra, Dhanesh] Univ Nevada, Dept Chem & Mat Engn, Reno, NV 89557 USA. [Hemley, Russell J.] George Washington Univ, Dept Civil & Environm Engn, Washington, DC 20052 USA. [Hemley, Russell J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Hemley, RJ (reprint author), Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. EM rhemley@gwu.edu FU EFree, an Energy Frontier Research Center - U.S. Department of Energy (DOE) Office of Science, Basic Energy Sciences (BES) [DESC0001057]; DOE-BES [DEFG02-06ER46280, DE-FG02-99ER45775]; DOE-NNSA [DE-NA-0002006, DE-NA0001974]; NSF; Argonne National Laboratory [DE-AC02-06CH11357]; U.S. DOE [DE-AC52-07NA27344]; COMPRES; Consortium for Materials Properties Research in Earth Sciences, under NSF [EAR01-35554]; US. DOE/NNSA (CDAC) FX This research was supported by EFree, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE) Office of Science, Basic Energy Sciences (BES), under Award DESC0001057. The synthesis of BaReH9 was undertaken as part of the research funded by DOE-BES (DEFG02-06ER46280). The infrastructure and facilities used are supported by the DOE-NNSA (DE-NA-0002006, CDAC). Portions of this work were performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA under Award DE-NA0001974 and by DOE-BES under Award DE-FG02-99ER45775, with partial instrumentation funding by the NSF. The Advanced Photon Source is a DOE, Office of Science User Facility operated by Argonne National Laboratory under Contract DE-AC02-06CH11357. Work at LLNL was performed under the auspices of the U.S. DOE under Contract No. DE-AC52-07NA27344. The U2A beamline was supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences, under NSF Cooperative Agreement Grant No. EAR01-35554 and the US. DOE/NNSA (CDAC). NR 22 TC 0 Z9 0 U1 13 U2 13 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-8984 EI 1361-648X J9 J PHYS-CONDENS MAT JI J. Phys.-Condes. Matter PD DEC 21 PY 2016 VL 28 IS 50 AR 505701 DI 10.1088/0953-8984/28/50/505701 PG 7 WC Physics, Condensed Matter SC Physics GA EB4JS UT WOS:000387338200001 PM 27792668 ER PT J AU Pandey, TP Seifert, S Yang, Y Yang, Y Knauss, DM Liberatore, MW Herring, AM AF Pandey, Tara P. Seifert, Soenke Yang, Yating Yang, Yuan Knauss, Daniel M. Liberatore, Matthew W. Herring, Andrew M. TI Novel Processing of a Poly(phenyleneoxide) -b-Poly (vinylbenzyltrimethylammonium) Copolymer Anion Exchange Membrane; The Effect On Mechanical And Transport Properties SO ELECTROCHIMICA ACTA LA English DT Article DE Fuel cells; Anion exchange membranes; alkaline conductivity; poly(2,6 dimethyl 1,4-phenylene oxide); benzyl trimethyl ammonim cations ID ELECTROLYTE FUEL-CELLS; WATER-UPTAKE; QUATERNARY AMMONIUM; ALKALINE STABILITY; HYDROXIDE; PERFORMANCE; IONOMER; CONDUCTIVITY; BENZYLTRIMETHYLAMMONIUM; DEGRADATION AB A poly(2,6 dimethyl 1,4-phenylene oxide)-b-poly(vinyl benzyl) chloride copolymer membranes was processed by solvent casting followed by melt pressing (SCMP) to provide uniformly thin films, 25 +/- 5 mu m, with improved conductivity, mechanical strength, water uptake, dimensional swelling, and chemical stability under 1 M KOH and 80 degrees C. These properties depended strongly on the length of the melt-pressing time. The solvent cast membranes melt pressing time was optimized to provided highly conductive membranes (high OH- conductivity of 75 +/- 25 mS cm(-1) for an IEC of 1.8 mmol g(-1) at room temperature in water). Membranes that were only solvent cast and not melt-pressed swelled excessively and had insufficient mechanical integrity for detailed study. When the copolymer powder was melt pressed (without prior solvent casting) at 240 degrees C and ca. 30 MPa for 20 minutes, membranes with high mechanical strength (tensile stress at break of 32 +/- 6 MPa at 25% RH and 29 +/- 3 MPa when 95% RH at 60 degrees C), high conductivity (Cl conductivity of 80 mS/cm at 90 degrees C and 95% RH), and lower water uptake were formed. However, melt pressing alone did not give larger then 5 cm x 5 cm area films, homogeneously thin (< 60 mu m), or mechanical defect-free membranes. The SCMP membranes were uniformly thin, and thermally crosslinked. The mass loss via dehydrochlorination indicated by TGA and elemental analysis confirmed the crosslinking via thermal melt pressing. The SCMP membranes thickness could be reduced by more than 50% (25 +/- 5 mu m) compared to melt pressing alone, and the Cl conductivity increased by 44% at 90 degrees C and 95% RH. The tensile stress at break of the SCMP membranes, however, was reduced by 50% at 25% RH. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Pandey, Tara P.; Herring, Andrew M.] Colorado Sch Mines, Dept Chem & Biol Engn, 1500 Illinois St, Golden, CO 80401 USA. [Seifert, Soenke] Argonne Natl Lab, Xray Sci Div Adv Photon Source, 9700 South Cass Ave, Argonne, IL 60439 USA. [Yang, Yating; Yang, Yuan; Knauss, Daniel M.] Colorado Sch Mines, Dept Chem & Geochem, 1500 Illinois St, Golden, CO 80401 USA. [Liberatore, Matthew W.] Univ Toledo, Dept Chem & Environm Engn, 1801 W Banscroft St MS305, Toledo, OH 43606 USA. RP Herring, AM (reprint author), Colorado Sch Mines, Dept Chem & Biol Engn, 1500 Illinois St, Golden, CO 80401 USA.; Liberatore, MW (reprint author), Univ Toledo, Dept Chem & Environm Engn, 1801 W Banscroft St MS305, Toledo, OH 43606 USA. EM Matthew.Liberatore@utoledo.edu; aherring@mines.edu FU Army Research Office (MURI) [W911NF-11-1-0462]; Army Research Office (DURIP) [W911NF-11-1-0306 ARES, W911NF-11-1-0462 FTIR]; National Science Foundation under an MRI grant [CHE-0923537]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX The authors would like to thank the Army Research Office for support of this research under the (MURI Grant No. W911NF-11-1-0462, DURIP Grant No. W911NF-11-1-0306 ARES, and DURIP Grant No. W911NF-11-1-0462 FTIR Microscope) and The Colorado School of Mines NMR facility funded by National Science Foundation under an MRI grant CHE-0923537. 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 52 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 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD DEC 20 PY 2016 VL 222 BP 1545 EP 1554 DI 10.1016/j.electacta.2016.11.137 PG 10 WC Electrochemistry SC Electrochemistry GA EM6SZ UT WOS:000395443700067 ER PT J AU Moore, CM Jenkins, RW Janicke, MT Kubic, WL Polikarpov, E Semelsberger, TA Sutton, AD AF Moore, Cameron M. Jenkins, Rhodri W. Janicke, Michael T. Kubic, William L., Jr. Polikarpov, Evgueni Semelsberger, Troy A. Sutton, Andrew D. TI Synthesis of Acetone-Derived C-6, C-9, and C-12 Carbon Scaffolds for Chemical and Fuel Applications SO CHEMSUSCHEM LA English DT Article DE biofuels; bioproducts; catalysis; condensation; hydrodeoxygenation ID OXYGENATED HYDROCARBONS; TRANSPORTATION FUELS; METHYL KETONES; BIOMASS; CONDENSATION; HYDRODEOXYGENATION; FERMENTATION; CONVERSION; CATALYSTS; ALKANES AB A simple, inexpensive catalyst system (Amberlyst 15 and Ni/SiO2-Al2O3) is described for the upgrading of acetone to a range of chemicals and potential fuels. Stepwise hydrodeoxygenation of the produced ketones can yield branched alcohols, alkenes, and alkanes. An analysis of these products is provided, which demonstrates that this approach can provide a product profile of valuable bioproducts and potential biofuels. C1 [Moore, Cameron M.; Jenkins, Rhodri W.; Janicke, Michael T.; Sutton, Andrew D.] Los Alamos Natl Lab, Div Chem, MS K558, Los Alamos, NM 87544 USA. [Kubic, William L., Jr.] Los Alamos Natl Lab, Appl Engn & Technol Div, MS E548, Los Alamos, NM 87544 USA. [Polikarpov, Evgueni] Pacific Northwest Natl Lab, Appl Mat & Performance, Richland, WA 99352 USA. [Semelsberger, Troy A.] Los Alamos Natl Lab, Mat Phys Applicat Div, MS K793, Los Alamos, NM 87544 USA. RP Sutton, AD (reprint author), Los Alamos Natl Lab, Div Chem, MS K558, Los Alamos, NM 87544 USA. EM adsutton@lanl.gov OI Sutton, Andrew/0000-0001-7984-1715 FU Los Alamos National Laboratory LDRD program [LDRD20160095ER]; Office of Energy Efficiency & Renewable Energy (EERE) Bioenergy Technology Office (BETO); LANL LDRD program for a Director's Postdoctoral Fellowship; Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy [DE-AC5206A25396] FX We thank the Los Alamos National Laboratory LDRD program (LDRD20160095ER) and the Office of Energy Efficiency & Renewable Energy (EERE) Bioenergy Technology Office (BETO) for financial support. Additionally, we thank the LANL LDRD program for a Director's Postdoctoral Fellowship to CMM. 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-AC5206A25396. Additionally, we would like to thank W. Kirk Hollis for assistance with GC-MS analysis. NR 37 TC 0 Z9 0 U1 3 U2 3 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1864-5631 EI 1864-564X J9 CHEMSUSCHEM JI ChemSusChem PD DEC 20 PY 2016 VL 9 IS 24 BP 3382 EP 3386 DI 10.1002/cssc.201600936 PG 5 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EL4DI UT WOS:000394571500003 PM 27933751 ER PT J AU Liu, F Parkinson, BA Divan, R Roberts, J Liang, YP AF Liu, Fei Parkinson, B. A. Divan, Ralu Roberts, John Liang, Yanping TI Quantitative Analysis of Homogeneous Electrocatalytic Reactions at IDA Electrodes: The Example of [Ni(p(2)(Ph)N(2)(Bn))(2)](2+) SO ELECTROCHIMICA ACTA LA English DT Article DE Interdigitated array (IDA) electrodes; EC' reaction; mechanism; quantitative analysis ID INTERDIGITATED ARRAY ELECTRODES; DIFFUSION-CONTROLLED CURRENTS; MICROELECTRODE ARRAYS; DIGITAL-SIMULATION; ELECTROCHEMICAL IMMUNOASSAY; MICROARRAY ELECTRODES; DIFFERENT GEOMETRIES; SELECTIVE DETECTION; OXYGEN REDUCTION; BAND ELECTRODE AB Interdigitated array (IDA) electrodes have been applied to study the EC' (electron transfer reaction followed by a catalytic reaction) reactions and a new method of quantitative analysis of IDA results was developed. In this new method, currents on IDA generator and collector electrodes for an EC' mechanism are derived from the number of redox cycles and the contribution of non-catalytic current. And the fractions of bipotential recycling species and catalytic-active species are calculated, which helps understanding the catalytic reaction mechanism. The homogeneous hydrogen evolution reaction catalyzed by [Ni(p(2)(Ph)N(2)(Bn))(2)](2+) (where p(2)(Ph)N(2)(Bn) is 1,5-dibenzyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane) electrocatalyst was examined and analyzed with IDA electrodes. Besides, the existence of reaction intermediates in the catalytic cycle is inferred from the electrochemical behavior of a glassy carbon disk electrodes and carbon IDA electrodes. This quantitative analysis of IDA electrode cyclic voltammetry currents can be used as a simple and straightforward method for determining reaction mechanism in other catalytic systems as well. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Liu, Fei; Liang, Yanping] Xidian Univ, Sch Adv Mat & Nanotechnol, Xian 710126, Peoples R China. [Parkinson, B. A.] Univ Wyoming, Sch Energy Resources, Dept Chem, Laramie, WY 82071 USA. [Divan, Ralu] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA. [Roberts, John] Pacific Northwest Natl Lab, Ctr Mol Electrocatalysis, POB 999,K2-57, Richland, WA 99352 USA. EM fliu@xidian.edu.cn FU Center for Molecular Electrocatalysis, an Energy Frontier Research Center - Department of Energy, Office of Science, Office of Basic Energy Sciences; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for DOE. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors would also like to thank Daniel Rosenmann and Suzanne C. Miller for help with carbon IDA electrodes fabrication. NR 53 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD DEC 20 PY 2016 VL 222 BP 323 EP 330 DI 10.1016/j.electacta.2016.10.176 PG 8 WC Electrochemistry SC Electrochemistry GA EI5WE UT WOS:000392566200036 ER PT J AU Wu, LM Wen, YH Zhang, J AF Wu, Linmin Wen, Youhai Zhang, Jing TI Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell SO ELECTROCHIMICA ACTA LA English DT Article DE Diffusion induced stress; FIB-SEM; LiCoO2; Finite element; Microstructure ID LITHIUM-ION BATTERIES; INTERCALATION-INDUCED STRESS; NUMERICAL-SIMULATION; HEAT-GENERATION; INSERTION CELL; ELECTRODE; PARTICLES; MODEL; DISCHARGE; EVOLUTION AB In this study, the diffusion induced stress of LiCoO2 half cell with a realistic 3D microstructure has been studied using finite element method. The electrochemical properties under various C rates were studied. The discharged curves under various C rates were simulated. Results show that the potential drops significantly with the increase of C rates. The lithium ion concentration distribution under high discharging rates shows strong inhomogeneity. At high C rates, the small LiCoO2 particles near the separator have higher lithium ion concentration because of the shorter lithium migration and diffusion paths. The diffusion induced stress inside LiCoO2 particles was calculated coupled with lithium diffusion. The results show that the stress near the concave and convex regions is the highest. The neck regions of the connected particles will break first and form several isolated particles. For isolated particles, cracks are more likely to form on the surface rather than inside the particle. Failure may occur in large grains ahead of small grains. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Wu, Linmin; Zhang, Jing] Indiana Univ Purdue Univ, Dept Mech Engn, Indianapolis, IN 46202 USA. [Wen, Youhai] Natl Energy Technol Lab, Albany, OR 97321 USA. EM jz29@iupui.edu NR 32 TC 0 Z9 0 U1 13 U2 13 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 DEC 20 PY 2016 VL 222 BP 814 EP 820 DI 10.1016/j.electacta.2016.11.042 PG 7 WC Electrochemistry SC Electrochemistry GA EI5WE UT WOS:000392566200091 ER PT J AU Bellissima, S De Panfilis, S Bafile, U Cunsolo, A Gonzalez, MA Guarini, E Formisano, F AF Bellissima, Stefano De Panfilis, Simone Bafile, Ubaldo Cunsolo, Alessandro Gonzalez, Miguel Angel Guarini, Eleonora Formisano, Ferdinando TI The hydrogen-bond collective dynamics in liquid methanol SO SCIENTIFIC REPORTS LA English DT Article ID INELASTIC NEUTRON-SCATTERING; 1ST COORDINATION SHELL; NORMAL-MODE ANALYSIS; MOLECULAR-DYNAMICS; STRUCTURAL MOTIFS; ORGANIC LIQUIDS; AMBIENT WATER; HEAVY-WATER; FAST SOUND; EXCITATIONS AB The relatively simple molecular structure of hydrogen-bonded (HB) systems is often belied by their exceptionally complex thermodynamic and microscopic behaviour. For this reason, after a thorough experimental, computational and theoretical scrutiny, the dynamics of molecules in HB systems still eludes a comprehensive understanding. Aiming at shedding some insight into this topic, we jointly used neutron Brillouin scattering and molecular dynamics simulations to probe the dynamics of a prototypical hydrogen-bonded alcohol, liquid methanol. The comparison with the most thoroughly investigated HB system, liquid water, pinpoints common behaviours of their THz microscopic dynamics, thereby providing additional information on the role of HB dynamics in these two systems. This study demonstrates that the dynamic behaviour of methanol is much richer than what so far known, and prompts us to establish striking analogies with the features of liquid and supercooled water. In particular, based on the strong differences between the structural properties of the two systems, our results suggest that the assignment of some dynamical properties to the tetrahedral character of water structure should be questioned. We finally highlight the similarities between the characteristic decay times of the time correlation function, as obtained from our data and the mean lifetime of hydrogen bond known in literature. C1 [Bellissima, Stefano; Guarini, Eleonora] Univ Florence, Dipartimento Fis, I-50019 Sesto Fiorentino, Italy. [De Panfilis, Simone] Ist Italiano Tecnol, Ctr Life Nanosci, I-00161 Rome, Italy. [Bafile, Ubaldo] CNR, Ist Sistemi Complessi, I-50019 Sesto Fiorentino, Italy. [Cunsolo, Alessandro] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. [Gonzalez, Miguel Angel] Inst Laue Langevin, F-38042 Grenoble, France. [Formisano, Ferdinando] CNR, Ist Off Mat, Operat Grp Grenoble, F-38042 Grenoble, France. RP Formisano, F (reprint author), CNR, Ist Off Mat, Operat Grp Grenoble, F-38042 Grenoble, France. EM formisano@ill.eu FU DOE Office of Science [DE-SC0012704] FX We warmly acknowledge J. Teixeira for useful and stimulating discussions. We are grateful to ILL for availability of neutron beam time. 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 63 TC 1 Z9 1 U1 15 U2 15 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 DEC 20 PY 2016 VL 6 AR 39533 DI 10.1038/srep39533 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE9WB UT WOS:000389975900002 PM 27996056 ER PT J AU Rubin, D Hayden, B AF Rubin, D. Hayden, B. TI IS THE EXPANSION OF THE UNIVERSE ACCELERATING? ALL SIGNS POINT TO YES SO ASTROPHYSICAL JOURNAL LETTERS LA English DT Article DE cosmological parameters; cosmology: observations; dark energy ID EQUATION-OF-STATE; IA SUPERNOVAE; COSMOLOGICAL PARAMETERS; UNCERTAINTIES; LUMINOSITIES; LAMBDA; OMEGA AB The accelerating expansion of the universe is one of the most profound discoveries in modern cosmology, suggesting a universe in which 70% of the mass-energy density has an unknown form spread uniformly across the universe. This result has been well established using a combination of cosmological probes, resulting in a "standard model" of modern cosmology that is a combination of a cosmological constant with cold dark matter and baryons. The first compelling evidence for the acceleration came in the late 1990s, when two independent teams studying Type Ia supernovae discovered that distant SNe Ia were dimmer than expected. The combined analysis of modern cosmology experiments, including SNe Ia, the Hubble constant, baryon acoustic oscillations, and the cosmic microwave background, has now measured the contributions of matter and the cosmological constant to the energy density of the universe to better than 0.01, providing a secure measurement of acceleration. A recent study has claimed that the evidence for acceleration from SNe Ia is "marginal." Here we demonstrate errors in that analysis that reduce the acceleration significance from SNe Ia, and further demonstrate that conservative constraints on the curvature or matter density of the universe increase the significance even more. Analyzing the Joint Light-curve Analysis supernova sample, we find 4.2 sigma evidence for acceleration with SNe Ia alone, and 11.2 sigma in a flat universe. With our improved supernova analysis and. not rejecting all other cosmological constraints, we find that acceleration is quite secure. C1 [Rubin, D.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Rubin, D.; Hayden, B.] EO Lawrence Berkeley Natl Lab, 1 Cyclotron Road, Berkeley, CA 94720 USA. [Hayden, B.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Rubin, D (reprint author), Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA.; Rubin, D (reprint author), EO Lawrence Berkeley Natl Lab, 1 Cyclotron Road, Berkeley, CA 94720 USA. EM drubin@stsci.edu OI Hayden, Brian/0000-0001-9200-8699 FU Office of Science, Office of High Energy Physics, of the U.S. Department of Energy [DE-AC02-05CH11231]; NASA ROSES-14 WFIRST Preparatory Science program [14-WPS14-0050] FX We appreciate the feedback we received from Greg Aldering, Peter Nugent, Saurabh Jha, Saul Perlmutter, Alex Kim, Peter Garnavich, and Mike Hobson. Support was provided by the Director, Office of Science, Office of High Energy Physics, of the U.S. Department of Energy under contract No. DE-AC02-05CH11231 and NASA ROSES-14 WFIRST Preparatory Science program 14-WPS14-0050. NR 24 TC 0 Z9 0 U1 2 U2 2 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 DEC 20 PY 2016 VL 833 IS 2 AR L30 DI 10.3847/2041-8213/833/2/L30 PG 5 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EH2OU UT WOS:000391607900005 ER PT J AU Pohlker, ML Pohlker, C Ditas, F Klimach, T de Angelis, IH Araujo, A Brito, J Carbone, S Cheng, YF Chi, XG Ditz, R Gunthe, SS Kesselmeier, J Konemann, T Lavric, JV Martin, ST Mikhailov, E Moran-Zuloaga, D Rose, D Saturno, J Su, H Thalman, R Walter, D Wang, J Wolff, S Barbosa, HMJ Artaxo, P Andreae, MO Poschl, U AF Poehlker, Mira L. Poehlker, Christopher Ditas, Florian Klimach, Thomas de Angelis, Isabella Hrabe Araujo, Alessandro Brito, Joel Carbone, Samara Cheng, Yafang Chi, Xuguang Ditz, Reiner Gunthe, Sachin S. Kesselmeier, Juergen Koenemann, Tobias Lavric, Jost V. Martin, Scot T. Mikhailov, Eugene Moran-Zuloaga, Daniel Rose, Diana Saturno, Jorge Su, Hang Thalman, Ryan Walter, David Wang, Jian Wolff, Stefan Barbosa, Henrique M. J. Artaxo, Paulo Andreae, Meinrat O. Poeschl, Ulrich TI Long-term observations of cloud condensation nuclei in the Amazon rain forest - Part 1: Aerosol size distribution, hygroscopicity, and new model parametrizations for CCN prediction SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID SECONDARY ORGANIC AEROSOL; SEA-SURFACE TEMPERATURES; BIOMASS BURNING SMOKE; MEGA-CITY GUANGZHOU; DRY-SEASON; TRACE GASES; WET SEASON; SUBMICROMETER AEROSOL; RESOLVED MEASUREMENTS; CHEMICAL-COMPOSITION AB Size-resolved long-term measurements of atmospheric aerosol and cloud condensation nuclei (CCN) concentrations and hygroscopicity were conducted at the remote Amazon Tall Tower Observatory (ATTO) in the central Amazon Basin over a 1-year period and full seasonal cycle (March 2014-February 2015). The measurements provide a climatology of CCN properties characteristic of a remote central Amazonian rain forest site. The CCN measurements were continuously cycled through 10 levels of supersaturation (S = 0.11 to 1.10 %) and span the aerosol particle size range from 20 to 245 nm. The mean critical diameters of CCN activation range from 43 nm at S = 1.10% to 172 nm at S = 0.11 %. The particle hygroscopicity exhibits a pronounced size dependence with lower values for the Aitken mode (kappa(Ait) = 0.14 +/- 0.03), higher values for the accumulation mode (kappa(Acc) = 0.22 +/- 0.05), and an overall mean value of kappa(mean) = 0.17 +/- 0.06, consistent with high fractions of organic aerosol. The hygroscopicity parameter, kappa, exhibits remarkably little temporal variability: no pronounced diurnal cycles, only weak seasonal trends, and few short-term variations during long-range transport events. In contrast, the CCN number concentrations exhibit a pronounced seasonal cycle, tracking the pollution-related seasonality in total aerosol concentration. We find that the variability in the CCN concentrations in the central Amazon is mostly driven by aerosol particle number concentration and size distribution, while variations in aerosol hygroscopicity and chemical composition matter only during a few episodes. For modeling purposes, we compare different approaches of predicting CCN number concentration and present a novel parametrization, which allows accurate CCN predictions based on a small set of input data. C1 [Poehlker, Mira L.; Poehlker, Christopher; Ditas, Florian; Klimach, Thomas; de Angelis, Isabella Hrabe; Cheng, Yafang; Chi, Xuguang; Ditz, Reiner; Kesselmeier, Juergen; Koenemann, Tobias; Moran-Zuloaga, Daniel; Saturno, Jorge; Su, Hang; Walter, David; Wolff, Stefan; Andreae, Meinrat O.; Poeschl, Ulrich] Max Planck Inst Chem, Multiphase Chem Dept, D-55020 Mainz, Germany. [Poehlker, Mira L.; Poehlker, Christopher; Ditas, Florian; Klimach, Thomas; de Angelis, Isabella Hrabe; Cheng, Yafang; Chi, Xuguang; Ditz, Reiner; Kesselmeier, Juergen; Koenemann, Tobias; Moran-Zuloaga, Daniel; Saturno, Jorge; Su, Hang; Walter, David; Wolff, Stefan; Andreae, Meinrat O.; Poeschl, Ulrich] Max Planck Inst Chem, Biogeochem Dept, D-55020 Mainz, Germany. [Araujo, Alessandro] Empresa Brasileira Pesquisa Agr EMBRAPA, BR-66095100 Belem, PA, Brazil. [Brito, Joel; Carbone, Samara; Barbosa, Henrique M. J.; Artaxo, Paulo] Univ Sao Paulo, Inst Phys, BR-05508900 Sao Paulo, Brazil. [Gunthe, Sachin S.] Indian Inst Technol, Dept Civil Engn, EWRE Div, Madras 600036, Tamil Nadu, India. [Lavric, Jost V.] Max Planck Inst Biogeochem, Dept Biogeochem Syst, D-07701 Jena, Germany. [Martin, Scot T.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Mikhailov, Eugene] St Petersburg State Univ, 7-9 Univ Skaya Nab, St Petersburg 199034, Russia. [Rose, Diana] Goethe Univ Frankfurt Main, Inst Atmospher & Environm Res, D-60438 Frankfurt, Germany. [Thalman, Ryan; Wang, Jian] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA. [Wolff, Stefan] INPA, BR-69083000 Manaus, Amazonas, Brazil. [Andreae, Meinrat O.] Univ Calif San Diego, Scripps Inst Oceanog, La Jolla, CA 92037 USA. [Brito, Joel] Univ Blaise Pascal, Lab Meteorol Phys, Clermont Ferrand, France. [Carbone, Samara] Univ Fed Uberlandia, BR-38408100 Uberlandia, MG, Brazil. [Chi, Xuguang] Nanjing Univ, Inst Climate & Global Change Res, Nanjing 210093, Jiangsu, Peoples R China. [Chi, Xuguang] Nanjing Univ, Sch Atmospher Sci, Nanjing 210093, Jiangsu, Peoples R China. [Thalman, Ryan] Snow Coll, Dept Chem, Richfield, UT 84701 USA. RP Pohlker, ML (reprint author), Max Planck Inst Chem, Multiphase Chem Dept, D-55020 Mainz, Germany.; Pohlker, ML (reprint author), Max Planck Inst Chem, Biogeochem Dept, D-55020 Mainz, Germany. EM m.pohlker@mpic.de RI Mikhailov, Eugene/F-9452-2010; Su, Hang/A-6226-2010; Andreae, Meinrat/B-1068-2008; Cheng, Yafang/F-9362-2010; Wang, Jian/G-9344-2011; OI Mikhailov, Eugene/0000-0001-5736-0996; Su, Hang/0000-0003-4889-1669; Andreae, Meinrat/0000-0003-1968-7925; Cheng, Yafang/0000-0003-4912-9879; Saturno, Jorge/0000-0002-3761-3957 FU Max Planck Society (MPG); Max Planck Graduate Center; Johannes Gutenberg University Mainz (MPGC); German Federal Ministry of Education and Research (BMBF) [01LB1001A]; Brazilian Ministerio da Ciencia, Tecnologia e Inovacao (MCTI/FINEP) [01.11.01248.00]; Amazon State University (UEA); FAPEAM; LBA/INPA; SDS/CEUC/RDS-Uatuma; St. Petersburg state University, Russia [11.37.220.2016]; EU FP7 project BACCHUS [603445]; Instituto Nacional de Pesquisas da Amazonia (INPA) FX This work has been supported by the Max Planck Society (MPG) and the Max Planck Graduate Center with the Johannes Gutenberg University Mainz (MPGC). For the operation of the ATTO site, we acknowledge the support by the German Federal Ministry of Education and Research (BMBF contract 01LB1001A) and the Brazilian Ministerio da Ciencia, Tecnologia e Inovacao (MCTI/FINEP contract 01.11.01248.00) and the Amazon State University (UEA), FAPEAM, LBA/INPA and SDS/CEUC/RDS-Uatuma, and the St. Petersburg state University, Russia (project 11.37.220.2016) as well as the EU FP7 project BACCHUS (project no. 603445). This paper contains results of research conducted under the Technical/Scientific Cooperation Agreement between the National Institute for Amazonian Research, the State University of Amazonas, and the Max Planck Gesellschaft e.V.; the opinions expressed are the entire responsibility of the authors and not of the participating institutions. We highly acknowledge the support by the Instituto Nacional de Pesquisas da Amazonia (INPA). We would like to especially thank all the people involved in the technical, logistical, and scientific support of the ATTO project, in particular Matthias Sorgel, Thomas Disper, Andrew Crozier, Uwe Schulz, Steffen Schmidt, Antonio Ocimar Manzi, Alcides Camargo Ribeiro, Hermes Braga Xavier, Elton Mendes da Silva, Nagib Alberto de Castro Souza, Adi Vasconcelos Brandao, Amaury Rodrigues Pereira, Antonio Huxley Melo Nascimento, Thiago de Lima Xavier, Josue Ferreira de Souza, Roberta Pereira de Souza, Bruno Takeshi, and Wallace Rabelo Costa. Further, we thank the GoAmazon2014/5 team for the fruitful collaboration and discussions. We acknowledge technical support by the DMT and Grimm Aerosol Technik teams in the course of the experiments. Moreover, we thank Qiaoqiao Wang, Bettina Weber, Nina Ruckteschler, Bruna Amorim Holanda, Kathrin Reinmuth-Selzle, J. Alex Huffman, Ramon Braga, and Daniel Rosenfeld for support and stimulating discussions. NR 100 TC 0 Z9 0 U1 18 U2 18 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PD DEC 20 PY 2016 VL 16 IS 24 BP 15709 EP 15740 DI 10.5194/acp-16-15709-2016 PG 32 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EH1VL UT WOS:000391555600001 ER PT J AU Boorman, PG Gandhi, P Alexander, DM Annuar, A Ballantyne, DR Bauer, F Boggs, SE Brandt, WN Brightman, M Christensen, FE Craig, WW Farrah, D Hailey, CJ Harrison, FA Honig, SF Koss, M LaMassa, SM Masini, A Ricci, C Risaliti, G Stern, D Zhang, WW AF Boorman, Peter G. Gandhi, P. Alexander, D. M. Annuar, A. Ballantyne, D. R. Bauer, F. Boggs, S. E. Brandt, W. N. Brightman, M. Christensen, F. E. Craig, W. W. Farrah, D. Hailey, C. J. Harrison, F. A. Honig, S. F. Koss, M. LaMassa, S. M. Masini, A. Ricci, C. Risaliti, G. Stern, D. Zhang, W. W. TI IC 3639-A NEW BONA FIDE COMPTON-THICK AGN UNVEILED BY NuSTAR SO ASTROPHYSICAL JOURNAL LA English DT Article DE galaxies: active; galaxies: nuclei; galaxies: Seyfert; techniques: spectroscopic; X-rays: galaxies; X-rays: individual (IC 3639) ID ACTIVE GALACTIC NUCLEI; SEYFERT 2 GALAXIES; X-RAY CORRELATION; SUBARCSECOND MIDINFRARED VIEW; K-ALPHA EMISSION; XMM-NEWTON; MU-M; EXTREME ABSORPTION; IRON LINES; BLACK-HOLE AB We analyze high-quality NuSTAR observations of the local (z = 0.011) Seyfert 2 active galactic nucleus (AGN) IC 3639, in conjunction with archival Suzaku and Chandra data. This provides the first broadband X-ray spectral analysis of the source, spanning nearly two decades in energy (0.5-30 keV). Previous X-ray observations of the source below 10 keV indicated strong reflection/obscuration on the basis of a pronounced iron fluorescence line at 6.4 keV. The hard X-ray energy coverage of NuSTAR, together with self-consistent toroidal reprocessing models, enables direct broadband constraints on the obscuring column density of the source. We find the source to be heavily Compton-thick (CTK) with an obscuring column in excess of 3.6 x 10(24) cm(-2), unconstrained at the upper end. We further find an intrinsic 2-10 keV luminosity of log(10) (L2-10keV[erg s(-1)] = 43.4(-1.1)(+0.6) to 90% confidence, almost 400 times the observed flux, and consistent with various multiwavelength diagnostics. Such a high ratio of intrinsic to observed flux, in addition to an Fe-K alpha fluorescence line equivalent width exceeding 2 keV, is extreme among known bona fide CTK AGNs, which we suggest are both due to the high level of obscuration present around IC 3639. Our study demonstrates that broadband spectroscopic modeling with NuSTAR enables large corrections for obscuration to be carried out robustly and emphasizes the need for improved modeling of AGN tori showing intense iron fluorescence. C1 [Boorman, Peter G.; Gandhi, P.; Honig, S. F.] Univ Southampton, Fac Phys Sci & Engn, Dept Phys & Astron, Southampton SO17 1BJ, Hants, England. [Alexander, D. M.; Annuar, A.] Univ Durham, Dept Phys, Ctr Extragalact Astron, South Rd, Durham DH1 3LE, England. [Ballantyne, D. R.] Georgia Inst Technol, Sch Phys, Ctr Relativist Astrophys, Atlanta, GA 30332 USA. [Bauer, F.; Ricci, C.] Pontificia Univ Catolica Chile, Fac Fis, Inst Astrofis, Casilla 306, Santiago 22, Chile. [Bauer, F.; Ricci, C.] Pontificia Univ Catolica Chile, Fac Fis, Ctr Astroingn, Casilla 306, Santiago 22, Chile. [Bauer, F.] Millennium Inst Astrophys MAS, Nuncio Monsenor Sotero Sanz 100, Santiago, Chile. [Bauer, F.] Space Sci Inst, 4750 Walnut St,Suite 205, Boulder, CO 80301 USA. [Boggs, S. E.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Brandt, W. N.] Penn State Univ, Davey Lab 525, Dept Astron & Astrophys, University Pk, PA 16802 USA. [Brandt, W. N.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Brandt, W. N.] Penn State Univ, Dept Phys, Davey Lab 104, University Pk, PA 16802 USA. [Brightman, M.] CALTECH, Cahill Ctr Astron & Astrophys, Pasadena, CA 91125 USA. [Christensen, F. E.; Craig, W. W.] Tech Univ Denmark, DTU Space Natl Space Inst, Elektrovej 327, DK-2800 Lyngby, Denmark. [Craig, W. W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Craig, W. W.] Dept Phys, Virginia Tech, Blacksburg, VA 24061 USA. [Farrah, D.] Dept Phys, Virginia Tech, Blacksburg, VA 24061 USA. [Hailey, C. J.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [Koss, M.] Swiss Fed Inst Technol, Inst Astron, Dept Phys, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland. [Harrison, F. A.] NASA Postdoctoral Program Fellow, NASA Goddard Space Flight Ctr, Code 665, Greenbelt, MD 20771 USA. [Masini, A.] Univ Bologna, Dipartimento Fis Astron DIFA, Viale Berti Pichat 6-2, I-40127 Bologna, Italy. [Risaliti, G.] INAFArcetri Observ, Largo Fermi 5, I-50126 Florence, Italy. [Stern, D.] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Stern, D.] NASA Goddard Space Flight Ctr, X Ray Astrophys Lab, Greenbelt, MD 20771 USA. RP Boorman, PG (reprint author), Univ Southampton, Fac Phys Sci & Engn, Dept Phys & Astron, Southampton SO17 1BJ, Hants, England. EM p.g.boorman@soton.ac.uk OI Ballantyne, David/0000-0001-8128-6976 FU National Aeronautics and Space Administration; STFC [ST/J003697/2]; RAS; Majlis Amanah Rakyat (MARA), Malaysia; Caltech NuSTAR [44A-1092750]; European Research Council [ERC-2015-StG-677117]; Swiss National Science Foundation (SNSF) [PZOOP2_154799/1]; NASA; ASI/INAF grant [I/037/12/0-011/13]; NASA NuSTAR A01 Award [NNX15AV27G]; CONICYT-Chile [Basal-CATA PFB-06/2007]; FONDECYT Regular [1141218, 1151408]; China-CONICYT; Ministry of Economy, Development, and Tourism's Millennium Science Initiative [IC120009] FX We thank the anonymous referee for the invaluable comments that helped to improve this paper. This work made use of data from the NuSTAR mission, a project led by the California Institute of Technology, managed by the Jet Propulsion Laboratory, and funded by the National Aeronautics and Space Administration. We thank the NuSTAR Operations, Software, and Calibration teams for support with the execution and analysis of these observations. This research has made use of the NuSTAR Data Analysis Software (NuSTARDAS) jointly developed by the ASI Science Data Center (ASDC, Italy) and the California Institute of Technology (USA). The scientific results reported in this article are based on observations made by the ChandraX-ray Observatory.; This publication makes use of data products from the Wide field Infrared Survey Explorer, which is a joint project of the University of California, Los Angeles, and the Jet Propulsion Laboratory/California Institute of Technology, funded by the National Aeronautics and Space Administration.; P.B. thanks STFC and the RAS for funding.; P.G. thanks STFC for support (grant reference ST/J003697/2).; A.A. acknowledges financial support from Majlis Amanah Rakyat (MARA), Malaysia.; W.N.B. acknowledges Caltech NuSTAR subcontract 44A-1092750 and the VM Willaman Endowment.; S.F.H. acknowledges support from the European Research Council under Horizon 2020 grant ERC-2015-StG-677117.; M.K. acknowledges support from the Swiss National Science Foundation (SNSF) through the Ambizione fellowship grant PZOOP2_154799/1.; S.M.L. acknowledges support by an appointment to the NASA Postdoctoral Program at the NASA Goddard Space Flight Center, administered by the Universities Space Research Association under contract with NASA.; A.M. acknowledges support from the ASI/INAF grant I/037/12/0-011/13.; F.E.B. and C.R. acknowledge support from NASA NuSTAR A01 Award NNX15AV27G, CONICYT-Chile grants Basal-CATA PFB-06/2007, FONDECYT Regular 1141218 and 1151408, "EMBIGGEN" Anillo ACT1101, the China-CONICYT, and the Ministry of Economy, Development, and Tourism's Millennium Science Initiative through grant IC120009, awarded to The Millennium Institute of Astrophysics, MAS. NR 89 TC 1 Z9 1 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD DEC 20 PY 2016 VL 833 IS 2 AR 245 DI 10.3847/1538-4357/833/2/245 PG 18 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EG6PY UT WOS:000391169600120 ER PT J AU Kaurov, AA Hooper, D Gnedin, NY AF Kaurov, Alexander A. Hooper, Dan Gnedin, Nickolay Y. TI THE EFFECTS OF DARK MATTER ANNIHILATION ON COSMIC REIONIZATION SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmology: theory; dark ages, reionization, first stars; dark matter ID INTERGALACTIC MEDIUM; EARLY UNIVERSE; 1ST STRUCTURES; GALAXIES; CONSTRAINTS; IONIZATION; ELECTRONS; IMPACT; SIMULATIONS; DEPENDENCE AB We revisit the possibility of constraining the properties of dark matter (DM) by studying the epoch of cosmic reionization. Previous studies have shown that DM annihilation was unlikely to have provided a large fraction of the photons which ionized the universe, but instead played a subdominant role relative to stars and quasars. The DM might, however, have begun to efficiently annihilate with the formation of primordial microhalos at z similar to 100-200, much earlier than the formation of the first stars. Therefore, if DM annihilation ionized the universe at even the percent level over the interval z similar to 20-100, it could leave a significant imprint on the global optical depth, tau. Moreover, we show that cosmic microwave background polarization data and future 21 cm measurements will enable us to more directly probe the DM contribution to the optical depth. In order to compute the annihilation rate throughout the epoch of reionization, we adopt the latest results from structure formation studies and explore the impact of various free parameters on our results. We show that future measurements could make it possible to place constraints on the DM's annihilation cross-sections, which are at a level comparable to those obtained from the observations of dwarf galaxies, cosmic-ray measurements, and studies of recombination. C1 [Kaurov, Alexander A.; Hooper, Dan; Gnedin, Nickolay Y.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Hooper, Dan; Gnedin, Nickolay Y.] Fermilab Natl Accelerator Lab, Ctr Particle Astrophys, Batavia, IL 60510 USA. [Hooper, Dan; Gnedin, Nickolay Y.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Hooper, Dan; Gnedin, Nickolay Y.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA. RP Kaurov, AA (reprint author), Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. EM kaurov@uchicago.edu OI Kaurov, Alexander/0000-0003-0255-1204 FU United States Department of Energy [DE-AC02-07CH11359]; NSF [AST-1211190] FX Fermilab is operated by Fermi Research Alliance, LLC, under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. This work was also supported in part by the NSF grant AST-1211190. NR 57 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 DEC 20 PY 2016 VL 833 IS 2 AR 162 DI 10.3847/1538-4357/833/2/162 PG 7 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EG6PY UT WOS:000391169600037 ER PT J AU Kim, JH Agertz, O Teyssier, R Butler, MJ Ceverino, D Choi, JH Feldmann, R Keller, BW Lupi, A Quinn, T Revaz, Y Wallace, S Gnedin, NY Leitner, SN Shen, S Smith, BD Thompson, R Turk, MJ Abel, T Arraki, KS Benincasa, SM Chakrabarti, S DeGraf, C Dekel, A Goldbaum, NJ Hopkins, PF Hummels, CB Klypin, A Li, H Madau, P Mandelker, N Mayer, L Nagamine, K Nickerson, S O'Shea, BW Primack, JR Roca-Fabrega, S Semenov, V Shimizu, I Simpson, CM Todoroki, K Wadsley, JW Wise, JH AF Kim, Ji-Hoon Agertz, Oscar Teyssier, Romain Butler, Michael J. Ceverino, Daniel Choi, Jun-Hwan Feldmann, Robert Keller, Ben W. Lupi, Alessandro Quinn, Thomas Revaz, Yves Wallace, Spencer Gnedin, Nickolay Y. Leitner, Samuel N. Shen, Sijing Smith, Britton D. Thompson, Robert Turk, Matthew J. Abel, Tom Arraki, Kenza S. Benincasa, Samantha M. Chakrabarti, Sukanya DeGraf, Colin Dekel, Avishai Goldbaum, Nathan J. Hopkins, Philip F. Hummels, Cameron B. Klypin, Anatoly Li, Hui Madau, Piero Mandelker, Nir Mayer, Lucio Nagamine, Kentaro Nickerson, Sarah O'Shea, Brian W. Primack, Joel R. Roca-Fabrega, Santi Semenov, Vadim Shimizu, Ikkoh Simpson, Christine M. Todoroki, Keita Wadsley, James W. Wise, John H. CA AGORA Collaboration TI THE AGORA HIGH-RESOLUTION GALAXY SIMULATIONS COMPARISON PROJECT. II. ISOLATED DISK TEST SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmology: theory; galaxies: evolution; galaxies: formation; galaxies: kinematics and dynamics; ISM: structure; methods: numerical ID SMOOTHED-PARTICLE HYDRODYNAMICS; ADAPTIVE MESH REFINEMENT; STAR-FORMATION LAW; SELF-GRAVITATIONAL HYDRODYNAMICS; PIECEWISE PARABOLIC METHOD; N-BODY SIMULATIONS; STELLAR FEEDBACK; COSMOLOGICAL HYDRODYNAMICS; MOLECULAR-HYDROGEN; RADIATIVE-TRANSFER AB Using an isolated Milky Way-mass galaxy simulation, we compare results from nine state-of-the-art gravitohydrodynamics codes widely used in the numerical community. We utilize the infrastructure we have built for the AGORA High-resolution Galaxy Simulations Comparison Project. This includes the common disk initial conditions, common physics models (e. g., radiative cooling and UV background by the standardized package GRACKLE) and common analysis toolkit yt, all of which are publicly available. Subgrid physics models such as Jeans pressure floor, star formation, supernova feedback energy, and metal production are carefully constrained across code platforms. With numerical accuracy that resolves the disk scale height, we find that the codes overall agree well with one another in many dimensions including: gas and stellar surface densities, rotation curves, velocity dispersions, density and temperature distribution functions, disk vertical heights, stellar clumps, star formation rates, and Kennicutt-Schmidt relations. Quantities such as velocity dispersions are very robust (agreement within a few tens of percent at all radii) while measures like newly formed stellar clump mass functions show more significant variation (difference by up to a factor of similar to 3). Systematic differences exist, for example, between mesh-based and particle-based codes in the low-density region, and between more diffusive and less diffusive schemes in the high-density tail of the density distribution. Yet intrinsic code differences are generally small compared to the variations in numerical implementations of the common subgrid physics such as supernova feedback. Our experiment reassures that, if adequately designed in accordance with our proposed common parameters, results of a modern high-resolution galaxy formation simulation are more sensitive to input physics than to intrinsic differences in numerical schemes. C1 [Kim, Ji-Hoon] SLAC Natl Accelerator Lab, Kavli Inst Particle Astrophys & Cosmol, Menlo Pk, CA 94025 USA. [Kim, Ji-Hoon] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Kim, Ji-Hoon] CALTECH, Dept Astron, Pasadena, CA 91125 USA. [Agertz, Oscar] Univ Surrey, Dept Phys, Guildford GU2 7XH, Surrey, England. [Agertz, Oscar] Lund Univ, Dept Astron & Theoret Phys, Lund Observ, SE-22100 Lund, Sweden. [Teyssier, Romain] Univ Zurich, Inst Computat Sci, Ctr Theoret Astrophys & Cosmol, CH-8057 Zurich, Switzerland. [Butler, Michael J.] Max Planck Inst Astron, D-69117 Heidelberg, Germany. [Ceverino, Daniel] Heidelberg Univ, Inst Theoret Astrophys, Zentrum Astron, D-69120 Heidelberg, Germany. [Choi, Jun-Hwan] Univ Texas Austin, Dept Astron, Austin, TX 78712 USA. [Feldmann, Robert] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Feldmann, Robert] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Keller, Ben W.] UPMC Univ Paris 6, Sorbonne Univ, Inst Astrophys Paris, F-75014 Paris, France. [Lupi, Alessandro] Univ Washington, Dept Astron, Seattle, WA 98195 USA. [Quinn, Thomas] Ecole Polytechn Federale Lausanne, Inst Phys, Lab Astrophys, CH-1015 Lausanne, Switzerland. [Revaz, Yves] Ctr Particle Astrophys, Fermi Natl Accelerator Lab, Batavia, IL 60510 USA. [Gnedin, Nickolay Y.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Gnedin, Nickolay Y.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Gnedin, Nickolay Y.] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Gnedin, Nickolay Y.] Univ Cambridge, Kavli Inst Cosmol, Cambridge CB3 0HA, England. [Leitner, Samuel N.] Univ Edinburgh, Inst Astron, Royal Observ, Edinburgh EH9 3HJ, Midlothian, Scotland. [Shen, Sijing] Univ Illinois, Natl Ctr Supercomp Applicat, Urbana, IL 61801 USA. [Smith, Britton D.] Univ Illinois, Sch Informat Sci, Dept Astron, Urbana, IL 61801 USA. [Thompson, Robert] New Mexico State Univ, Dept Astron, Las Cruces, NM 88001 USA. [Turk, Matthew J.] Rochester Inst Technol, Sch Phys & Astron, Rochester, NY 14623 USA. [Arraki, Kenza S.] Hebrew Univ Jerusalem, Racah Inst Phys, Ctr Astrophy & Planetary Sci, IL-91904 Jerusalem, Israel. [Benincasa, Samantha M.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Dekel, Avishai] Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Li, Hui] Yale Univ, Dept Astron, New Haven, CT 06520 USA. [Madau, Piero] Osaka Univ, Grad Sch Sci, Dept Earth & Space Sci, Toyonaka, Osaka 5600043, Japan. [Mandelker, Nir] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. [Nagamine, Kentaro] Michigan State Univ, Dept Computat Math, Dept Phys & Astron, Natl Supercond Cyclotron Lab, Lansing, MI 48824 USA. [Nagamine, Kentaro] Univ Calif Santa Cruz, Dept Phys, Santa Cruz, CA 95064 USA. [O'Shea, Brian W.] Heidelberger Inst Theoret Studien, D-69118 Heidelberg, Germany. [Primack, Joel R.] Univ Kansas, Dept Phys & Astron, Lawrence, KS 66045 USA. [Wise, John H.] Georgia Inst Technol, Sch Phys, Ctr Relativist Astrophys, Atlanta, GA 30332 USA. RP Kim, JH (reprint author), SLAC Natl Accelerator Lab, Kavli Inst Particle Astrophys & Cosmol, Menlo Pk, CA 94025 USA.; Kim, JH (reprint author), Stanford Univ, Dept Phys, Stanford, CA 94305 USA.; Kim, JH (reprint author), CALTECH, Dept Astron, Pasadena, CA 91125 USA. EM me@jihoonkim.org OI Feldmann, Robert/0000-0002-1109-1919; Turk, Matthew/0000-0002-5294-0198; Keller, Ben/0000-0002-9642-7193 FU University of California High-Performance AstroComputing Center (UC-HiPACC); Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; NASA through an Einstein Postdoctoral Fellowship [PF4-150147]; Moore Center for Theoretical Cosmology and Physics at Caltech; National Science Foundation (NSF) [ACI-1053575]; STFC consolidated grant [ST/M000990/1]; Swedish Research Council [2014-5791]; European Research Council (ERC) via the ERC Advanced Grant STARLIGHT Project [339177]; NASA through Hubble Fellowship grant [HF2-51304.001-A]; Space Telescope Science Institute; Association of Universities for Research in Astronomy, Inc., for NASA [NAS 5-26555]; NASA ATP grant [12-ATP-120183]; ERC Project [267117]; NSF [AST-1514868, AST-1311956, ACI-1535651, AST-1517488, AST-1229745, AST-1333360, AST-1614333]; NASA Hubble grant [HST-AR-13264]; Gordon and Betty Moore Foundation's Data-Driven Discovery Initiative [GBMF4561]; Kavli Foundation; NASA [NNX12AF87G, NNX12AC98G, NNX15AP39G]; JSPS KAKENHI [JP26247022]; NASA Hubble theory grants [HST-AR-13261.01-A, HST-AR-14315.001-A, HST-AR-13895, HST-AR-14326]; STScI [HST-GO-12060.12-A-004]; ERC under ERC-StG grant [EXAGAL-308037]; Klaus Tschira Foundation; computational team at SLAC National Accelerator Laboratory FX The authors of this paper thank the members of the AGORA Collaboration who are not on the author list but have provided helpful suggestions throughout the progress of the paper, including John Forbes. We also thank Volker Springel for providing the original versions of GADGET-3 and MAKEDISK to be used in the AGORA Project. We gratefully acknowledge the financial and logistical support from the University of California High-Performance AstroComputing Center (UC-HiPACC) during the annual AGORA Workshops held at the University of California Santa Cruz from 2012 to 2016. This research also 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 under Contract No. DE-AC02-05CH11231. The publicly available ENZO and yt codes used in this work are the products of collaborative efforts by many independent scientists from numerous institutions around the world. Their commitment to open science has helped make this work possible. Ji-hoon Kim acknowledges support from NASA through an Einstein Postdoctoral Fellowship, grant PF4-150147, and support from the Moore Center for Theoretical Cosmology and Physics at Caltech. A part of his computing time was provided by Extreme Science and Engineering Discovery Environment (XSEDE) allocation TG-AST140064. XSEDE is supported by National Science Foundation (NSF) grant No. ACI-1053575. He is also grateful for the support from the computational team at SLAC National Accelerator Laboratory during the usage of the clusters for the simulation analysis. Oscar Agertz acknowledges support from STFC consolidated grant ST/M000990/1 and the Swedish Research Council grant 2014-5791. Daniel Ceverino acknowledges support from the European Research Council (ERC) via the ERC Advanced Grant STARLIGHT Project No. 339177. Robert Feldmann acknowledges support in part by NASA through Hubble Fellowship grant HF2-51304.001-A awarded by the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., for NASA, under contract NAS 5-26555, in part by the Theoretical Astrophysics Center at UC Berkeley, and by NASA ATP grant 12-ATP-120183. Alessandro Lupi acknowledges support by the ERC Project No. 267117 (PI J. Silk). Tom Quinn acknowledges partial support by the NSF through grants No. AST-1514868 and AST-1311956 and NASA Hubble grant HST-AR-13264. CHANGA simulations where run on resources provided by XSEDE and NASA Pleiades. Robert Thompson, Matthew Turk and Nathan Goldbaum acknowledge support by the Gordon and Betty Moore Foundation's Data-Driven Discovery Initiative through grant GBMF4561 (PI M. Turk), and by the NSF through grant No. ACI-1535651. Tom Abel acknowledges partial support by the Kavli Foundation. Sukanya Chakrabarti acknowledges support by the NSF through grant No. AST-1517488. Piero Madau acknowledges support by the NSF through grant No. AST-1229745 and by NASA through grant NNX12AF87G. Kentaro Nagamine and Ikkoh Shimizu acknowledge support from the JSPS KAKENHI grant No. JP26247022. Some of the GADGET-3 simulations were carried out on the XC30 machine at the Center for Computational Astrophysics, National Astronomical Observatory of Japan. Brian O'Shea acknowledges support from NASA through grants NNX12AC98G, NNX15AP39G, and NASA Hubble theory grants HST-AR-13261.01-A and HST-AR-14315.001-A.; He was also supported in part by the sabbatical visitor program at the Michigan Institute for Research in Astrophysics at the University of Michigan in Ann Arbor, and gratefully acknowledges their hospitality. Joel Primack acknowledges support from STScI through grant HST-GO-12060.12-A-004, and NASA Advanced Supercomputing for Pleiades time on which ART-I simulations were run. Christine Simpson acknowledges support from the ERC under ERC-StG grant EXAGAL-308037 and from the Klaus Tschira Foundation. John Wise acknowledges support by the NSF through grants No. AST-1333360 and AST-1614333 and NASA Hubble theory grants HST-AR-13895 and HST-AR-14326. NR 104 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD DEC 20 PY 2016 VL 833 IS 2 AR 202 DI 10.3847/1538-4357/833/2/202 PG 34 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EG6PY UT WOS:000391169600077 ER PT J AU Mumpower, MR McLaughlin, GC Surman, R Steiner, AW AF Mumpower, Matthew R. McLaughlin, Gail C. Surman, Rebecca Steiner, Andrew W. TI THE LINK BETWEEN RARE-EARTH PEAK FORMATION AND THE ASTROPHYSICAL SITE OF THE R PROCESS SO ASTROPHYSICAL JOURNAL LA English DT Article DE nuclear reactions; nucleosynthesis; abundances ID NEUTRON-STAR MERGERS; PROCESS NUCLEOSYNTHESIS; EARLY GALAXY; PROCESS ELEMENTS; REACTION-RATES; DWARF GALAXY; ABUNDANCES; EVOLUTION; EJECTA; SIMULATIONS AB The primary astrophysical source of the rare-earth elements is the rapid neutron capture process (r process). The rare-earth peak that is seen in the solar r-process residuals has been proposed to originate as a pile-up of nuclei during the end of the r process. We introduce a new method utilizing Monte Carlo studies of nuclear masses in the rare-earth region, that includes self-consistently adjusting beta-decay rates and neutron capture rates, to find the mass surfaces necessary for the formation of the rare-earth peak. We demonstrate our method with two types of astrophysical scenario, one corresponding to conditions typical of hot winds from core-collapse supernovae and stellar-mass accretion disks, and one corresponding to conditions typical of the ejection of the material from the tidal tails of neutron star mergers. In each type of astrophysical condition, this method successfully locates a region of enhanced stability in the mass surface that is responsible for the rare-earth peak. For each scenario, we find that the change in the mass surface has qualitatively different features, thus future measurements can shed light on the type of environment in which the r process occurred. C1 [Mumpower, Matthew R.] Los Alamos Natl Lab, Div Theory, Los Alamos, NM 87544 USA. [Mumpower, Matthew R.; Surman, Rebecca] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [McLaughlin, Gail C.] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Steiner, Andrew W.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Steiner, Andrew W.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Mumpower, MR (reprint author), Los Alamos Natl Lab, Div Theory, Los Alamos, NM 87544 USA.; Mumpower, MR (reprint author), Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. EM matthew@mumpower.net FU National Science Foundation [PHY1554876]; Joint Institute for Nuclear Astrophysics grant [PHY0822648, PHY1419765]; U.S. Department of Energy [DE-SC0013039, DE-FG02-02ER41216]; National Nuclear Security Administration of the U.S. 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 (A.W.S.) and the Joint Institute for Nuclear Astrophysics grant numbers PHY0822648 and PHY1419765 (M.M.), and the U.S. Department of Energy under grant numbers DE-SC0013039 (R.S.) and DE-FG02-02ER41216 (G.C.M.). A portion of this work was also 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 (M.M.). NR 53 TC 2 Z9 2 U1 5 U2 5 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 DEC 20 PY 2016 VL 833 IS 2 AR 282 DI 10.3847/1538-4357/833/2/282 PG 6 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EG6PY UT WOS:000391169600157 ER PT J AU Reisenfeld, DB Bzowski, M Funsten, HO Fuselier, SA Galli, A Janzen, PH Karna, N Kubiak, MA McComas, DJ Schwadron, NA Sokol, JM AF Reisenfeld, D. B. Bzowski, M. Funsten, H. O. Fuselier, S. A. Galli, A. Janzen, P. H. Karna, N. Kubiak, M. A. McComas, D. J. Schwadron, N. A. Sokol, J. M. TI TRACKING THE SOLAR CYCLE THROUGH IBEX OBSERVATIONS OF ENERGETIC NEUTRAL ATOM FLUX VARIATIONS AT THE HELIOSPHERIC POLES SO ASTROPHYSICAL JOURNAL LA English DT Article DE ISM: general; magnetohydrodynamics (MHD); plasmas; solar wind; Sun: heliosphere ID INTERSTELLAR-BOUNDARY-EXPLORER; 1ST 5 YEARS; TERMINATION SHOCK; OUTER HELIOSPHERE; MAGNETIC-FIELD; WIND; HELIOSHEATH; RIBBON; HYDROGEN; SPECTRA AB With seven years of Interstellar Boundary Explorer (IBEX) observations, from 2009 to 2015, we can now trace the time evolution of heliospheric energetic neutral atoms (ENAs) through over half a solar cycle. At the north and south ecliptic poles, the spacecraft attitude allows for continuous coverage of the ENA flux; thus, signal from these regions has much higher statistical accuracy and time resolution than anywhere else in the sky. By comparing the solar wind dynamic pressure measured at 1 au with the heliosheath plasma pressure derived from the observed ENA fluxes, we show that the heliosheath pressure measured at the poles correlates well with the solar cycle. The analysis requires time-shifting the ENA measurements to account for the travel time out and back from the heliosheath, which allows us to estimate the scale size of the heliosphere in the polar directions. We arrive at an estimated distance to the center of the ENA source region in the north of 220 au. and in the south. a distance of 190 au. We also find a good correlation between the solar cycle and the ENA energy spectra at the poles. In particular, the ENA flux for the highest IBEX energy channel (4.3 keV) is quite closely correlated with the areas of the polar coronal holes, in both the north and south, consistent with the notion that polar ENAs at this energy originate from pickup ions of the very high speed wind (similar to 700 km s(-1)) that emanates from polar coronal holes. C1 [Reisenfeld, D. B.; Janzen, P. H.] Univ Montana, Missoula, MT 59812 USA. [Bzowski, M.; Kubiak, M. A.; Sokol, J. M.] Polish Acad Sci CBK PAN, Space Res Ctr, Bartycka 18A, PL-00716 Warsaw, Poland. [Funsten, H. O.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Fuselier, S. A.] Southwest Res Inst, San Antonio, TX 78228 USA. [Fuselier, S. A.] Univ Texas San Antonio, San Antonio, TX 78228 USA. [Galli, A.] Univ Bern, Inst Phys, CH-3012 Bern, Switzerland. [Karna, N.] George Mason Univ, Fairfax, VA 22306 USA. [Karna, N.] NASA, Goddard Space Flight Ctr, Greenbelt, MD USA. [McComas, D. J.] Princeton Univ, Peyton Hall, Princeton, NJ 08544 USA. [Schwadron, N. A.] Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA. RP Reisenfeld, DB (reprint author), Univ Montana, Missoula, MT 59812 USA. EM dan.reisenfeld@umontana.edu; bzowski@cbk.waw.pl; hfunsten@lanl.gov; sfuselier@swri.edu; andre.galli@space.unibe.ch; paul.janzen@umontana.edu; nkarna@masonlive.gmu.edu; mkubiak@cbk.waw.pl; dmccomas@prineeton.edu; n.schwadron@unh.edu; jsokol@cbk.waw.pl RI Sokol, Justyna/K-2892-2015; OI Galli, Andre/0000-0003-2425-3793 FU NASA's Explorer Program; US Department of Energy; National Science Center, Poland [2015-19-B-ST9-01328]; Schlumberger Foundation Faculty for the Future Program FX We give our sincere thanks to all of the outstanding professionals who have made the IBEX mission a success. We would also like to thank Dr. John Steinberg for productive conversations regarding the latitude dependence of the ENA energy spectra, and the reviewer for very substantive and thoughtful comments. This work was carried out as part of NASA's IBEX Mission, with support from NASA's Explorer Program. Work at Los Alamos was performed under the auspices of the US Department of Energy. M.B., M.A.K. and J.M.S. acknowledge the support by the grant 2015-19-B-ST9-01328 from the National Science Center, Poland. N.K. is supported by the Schlumberger Foundation Faculty for the Future Program. NR 60 TC 1 Z9 1 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD DEC 20 PY 2016 VL 833 IS 2 AR 277 DI 10.3847/1538-4357/833/2/277 PG 15 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EG6PY UT WOS:000391169600152 ER PT J AU Wilson, ML Zabludoff, AT Ammons, SM Momcheva, IG Williams, KA Keetons, CR AF Wilson, Michelle L. Zabludoff, Ann T. Ammons, S. Mark Momcheva, Ivelina G. Williams, Kurtis A. Keetons, Charles R. TI A SPECTROSCOPIC SURVEY OF THE FIELDS OF 28 STRONG GRAVITATIONAL LENSES: THE GROUP CATALOG SO ASTROPHYSICAL JOURNAL LA English DT Article DE catalogs; galaxies: groups: general; gravitational lensing: strong ID DIGITAL SKY SURVEY; GALAXY GROUP CONNECTION; DISTANT CLUSTER SURVEY; REDSHIFT SURVEY; COSMIC TELESCOPES; SAMPLE DEFINITION; DATA RELEASE; MASS; SDSS; ENVIRONMENTS AB With a large, unique spectroscopic survey in the fields of 28 galaxy-scale strong gravitational lenses, we identify groups of galaxies in the 26 adequately sampled fields. Using a group-finding algorithm, we find 210 groups with at least 5 member galaxies; the median number of members is 8. Our sample spans redshifts of 0.04 <= z(grp) <= 0.76 with a median of 0.31, including 174 groups with 0.1 < z(grp) < 0.6 The groups have radial velocity dispersions of 60 <= sigma(grp) <= 1200 km s(-1) with a median of 350 km s(-1). We also discover a supergroup in field B0712+472 at z = 0.29 that consists of three main groups. We recover groups similar to similar to 85% of those previously reported in these fields within our redshift range of sensitivity and find 187 new groups with at least five members. The properties of our group catalog, specifically, (1) the distribution of sgrp, (2) the fraction of all sample galaxies that are group members, and (3) the fraction of groups with significant substructure, are consistent with those for other catalogs. The distribution of group virial masses agrees well with theoretical expectations. Of the lens galaxies, 12 of 26 (46%) (B1422+231, B1600+434, B2114+022, FBQS J0951+2635, HE0435-1223, HST J14113+5211, MG0751+2716, MGJ1654+1346, PG 1115+080, Q ER 0047-2808, RXJ1131-1231, and WFI J2033-4723) are members of groups with at least five galaxies, and one more (B0712+472) belongs to an additional, visually identified group candidate. There are groups not associated with the lens that still are likely to affect the lens model; in six of 25 (24%) fields (excluding the supergroup), there is at least one massive (sigma(grp) >= 500 km s(-1)) group or group candidate projected within 2' of the lens. C1 [Wilson, Michelle L.; Zabludoff, Ann T.] Univ Arizona, Steward Observ, 933 North Cherry Ave, Tucson, AZ 85721 USA. [Ammons, S. Mark] Lawrence Livermore Natl Lab, Phys Div L-210,7000 East Ave, Livermore, CA 94550 USA. [Momcheva, Ivelina G.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Williams, Kurtis A.] Texas A&M Univ Commerce, Dept Phys & Astron, Commerce, TX 75428 USA. [Keetons, Charles R.] Rutgers State Univ, Dept Phys & Astron, 136 Frelinghuysen Rd, Piscataway, NJ 08854 USA. RP Wilson, ML (reprint author), Univ Arizona, Steward Observ, 933 North Cherry Ave, Tucson, AZ 85721 USA. OI Williams, Kurtis/0000-0002-1413-7679 FU NASA [ADP-NNX10AD476, ADP-NNX10AE88G, NAS5-26555]; NSF [AST-0908280, AST-1211385]; Technology and Research Initiative Fund (TRIF) Imaging Fellowship program; NASA from the Space Telescope Science Institute [HST-HF-51250.01-A]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We thank the anonymous referee for helpful comments. We also thank Dan Marrone, George Rieke, Dennis Zaritsky, and K. Decker French for helpful discussions. M.L.W. and A.I.Z. acknowledge support from NASA grants ADP-NNX10AD476 and ADP-NNX10AE88G, as well as NSF grant AST-0908280. M.L.W. also thanks the Technology and Research Initiative Fund (TRIF) Imaging Fellowship program for its support. S.M.A. thanks NASA through Hubble Fellowship grant HST-HF-51250.01-A from the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Incorporated under NASA contract NAS5-26555. Portions of this work were performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. C.R.K. acknowledges support from NSF grant AST-1211385. NR 80 TC 1 Z9 1 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD DEC 20 PY 2016 VL 833 IS 2 AR 194 DI 10.3847/1538-4357/833/2/194 PG 23 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EG6PY UT WOS:000391169600069 ER PT J AU Ibrahim, YM Garimella, SVB Prost, SA Wojcik, R Norheim, RV Baker, ES Rusyn, I Smith, RD AF Ibrahim, Yehia M. Garimella, Sandilya V. B. Prost, Spencer A. Wojcik, Roza Norheim, Randolph V. Baker, Erin S. Rusyn, Ivan Smith, Richard D. TI Development of an Ion Mobility Spectrometry-Orbitrap Mass Spectrometer Platform SO ANALYTICAL CHEMISTRY LA English DT Article ID PLASMA CHROMATOGRAPHY; FIELD; PETROLEOMICS; INSTRUMENT; PROTEOMICS; IMS AB Complex samples benefit from multidimensional measurements where higher resolution enables more complete characterization of biological and environmental systems. To address this challenge, we developed a drift tube-based ion mobility spectrometry-Orbitrap mass spectrometer (IMS-Orbitrap MS) platform. To circumvent the time scale disparity between the fast IMS separation and the much slower Orbitrap MS acquisition, we utilized a dual gate and pseudorandom sequences to multiplex the injection of ions and allow operation in signal averaging (SA), single multiplexing (SM), and double multiplexing (DM) IMS modes to optimize the signal-to-noise ratio of the measurements. For the SM measurements, a previously developed algorithm was used to reconstruct the IMS data. A new algorithm was developed for the DM analyses involving a two-step process that first recovers the SM data and then decodes the SM data. The algorithm also performs multiple refining procedures to minimize demultiplexing artifacts. The new IMS-Orbitrap MS platform was demonstrated by the analysis of proteomic and petroleum samples, where the integration of IMS and high mass resolution proved essential for accurate assignment of molecular formulas. C1 [Ibrahim, Yehia M.; Garimella, Sandilya V. B.; Prost, Spencer A.; Wojcik, Roza; Norheim, Randolph V.; Baker, Erin S.; Smith, Richard D.] Pacific Northwest Natl Lab, Biol Sci Div, POB 999, Richland, WA 99352 USA. [Rusyn, Ivan] Texas A&M Univ, Dept Vet Integrat Biosci, College Stn, TX 77843 USA. RP Ibrahim, YM (reprint author), Pacific Northwest Natl Lab, Biol Sci Div, POB 999, Richland, WA 99352 USA. EM yehia.ibrahim@pnnl.gov RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Garimella, Sandilya Venkata Bhaskara/0000-0001-6649-9842 FU 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 under Panomics Program; National Institutes of Health (NIH) NIGMS Proteomics Research Resource [P41 GM103493]; NIEHS [R01 ES022190]; DOE [DE-AC05-76RL0 1830] FX We would like to thank Drs. Satendra Prasad, Jean-Jacques Dunyach, and Alexander Makarov from Thermo Scientific for their help in the integration with the Exactive Orbitrap MS, and David Stranz from Sierra Analytics, Inc. for allowing us to utilize the Composer software. This research was partially supported by the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory, and by the U.S. Department of Energy Office of Biological and Environmental Research Genome Sciences Program under the Panomics Program, National Institutes of Health (NIH) NIGMS Proteomics Research Resource under grant P41 GM103493, and NIEHS (R01 ES022190). Work was performed at 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 40 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD DEC 20 PY 2016 VL 88 IS 24 BP 12152 EP 12160 DI 10.1021/acs.analchem.6b03027 PG 9 WC Chemistry, Analytical SC Chemistry GA EF8ZR UT WOS:000390621000027 PM 28193022 ER PT J AU Gates, SD Cassata, WS AF Gates, Sean D. Cassata, William S. TI Application of the Uranium-Helium Chronometer to the Analysis of Nuclear Forensic Materials SO ANALYTICAL CHEMISTRY LA English DT Article ID HEAT-TRANSFER AGENTS; STOPPING DISTANCES; INERT-GASES; SOLUBILITY; DIFFUSION AB Radiochronometers are used to constrain the manufacturing and processing history of actinide materials for nuclear forensic investigations. This paper describes U He ages and He diffusion kinetics obtained from a metallic, highly enriched uranium sample. The average U He age is 8% older than the known casting date, which indicates that excess He is present and is likely due to incomplete degassing of pre-existing He during the casting process. Although the U He age is older than expected, the accuracy is comparable to other chronometers that have been applied to this material. Diffusion kinetics obtained from the uranium metal indicate that He is quantitatively retained under plausible storage conditions. C1 [Gates, Sean D.; Cassata, William S.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA. RP Gates, SD (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA. EM gates24@llnl.gov FU U.S. Department of Energy [DE-AC52-07NA27344]; Laboratory Directed Research and Development funding [16FS025] 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 with Laboratory Directed Research and Development funding (16FS025). NR 23 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD DEC 20 PY 2016 VL 88 IS 24 BP 12310 EP 12315 DI 10.1021/acs.analchem.6b03502 PG 6 WC Chemistry, Analytical SC Chemistry GA EF8ZR UT WOS:000390621000048 PM 28193025 ER PT J AU Bingol, K Li, DW Zhang, B Bruschweiler, R AF Bingol, Kerem Li, Da-Wei Zhang, Bo Bruschweiler, Rafael TI Comprehensive Metabolite Identification Strategy Using Multiple Two-Dimensional NMR Spectra of a Complex Mixture Implemented in the COLMARm Web Server SO ANALYTICAL CHEMISTRY LA English DT Article ID NUCLEAR-MAGNETIC-RESONANCE; METABOLOMICS DATABASE; CORRELATION SPECTROSCOPY; QUANTITATIVE-ANALYSIS; COHERENCE TRANSFER; BLOOD-PLASMA; STANDARDS; URINE; SERUM; TOCSY AB Identification of metabolites in complex mixtures represents a key step in metabolomics. A new strategy is introduced, which is implemented in a new public web server, COLMARm, that permits the coanalysis of up to three two-dimensional (2D) NMR spectra, namely, C-13-H-1 HSQC (heteronuclear single quantum coherence spectroscopy), H-1-H-1 TOCSY (total correlation spectroscopy), and C-13-H-1 HSQC-TOCSY, for the comprehensive, accurate, and efficient performance of this task. The highly versatile and interactive nature of COLMARm permits its application to a wide range of metabolomics samples independent of the magnetic field. Database query is performed using the HSQC spectrum, and the top metabolite hits are then validated against the TOCSY-type experiment(s) by superimposing the expected cross-peaks on the mixture spectrum. In this way the user can directly accept or reject candidate metabolites by taking advantage of complementary spectral information offered by these experiments and their different sensitivities. The power of COLMARm is demonstrated for a human serum sample uncovering the existence of 14 metabolites that hitherto were not identified by NMR. C1 [Bingol, Kerem] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Li, Da-Wei; Bruschweiler, Rafael] Ohio State Univ, Campus Chem Instrument Ctr, Columbus, OH 43210 USA. [Zhang, Bo; Bruschweiler, Rafael] Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA. [Bruschweiler, Rafael] Ohio State Univ, Dept Biol Chem & Pharmacol, Columbus, OH 43210 USA. RP Bruschweiler, R (reprint author), Ohio State Univ, Campus Chem Instrument Ctr, Columbus, OH 43210 USA.; Bruschweiler, R (reprint author), Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA.; Bruschweiler, R (reprint author), Ohio State Univ, Dept Biol Chem & Pharmacol, Columbus, OH 43210 USA. EM bruschweiler.1@osu.edu RI Li, Da-Wei/F-7233-2010 OI Li, Da-Wei/0000-0002-3266-5272 FU National Institutes of Health [R01 GM 066041]; National Institutes of Health [SECIM (Southeast Center for Integrated Metabolomics)] [U24 DK097209-01A1] FX This work was supported by the National Institutes of Health [Grant R01 GM 066041 and SECIM (Southeast Center for Integrated Metabolomics) Grant U24 DK097209-01A1]. NR 45 TC 0 Z9 0 U1 7 U2 7 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD DEC 20 PY 2016 VL 88 IS 24 BP 12411 EP 12418 DI 10.1021/acs.analchem.6b03724 PG 8 WC Chemistry, Analytical SC Chemistry GA EF8ZR UT WOS:000390621000061 PM 28193069 ER PT J AU Bewg, WP Poovaiah, C Lan, W Ralph, J Coleman, HD AF Bewg, William P. Poovaiah, Charleson Lan, Wu Ralph, John Coleman, Heather D. TI RNAi downregulation of three key lignin genes in sugarcane improves glucose release without reduction in sugar production SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Article DE Lignin biosynthesis; Ferulate 5-hydroxylase; Caffeic acid O-methyltransferase; Caffeoyl-CoA O-methyltransferase; Sugarcane; RNAi ID ALFALFA MEDICAGO-SATIVA; A O-METHYLTRANSFERASE; CAFFEIC ACID 3-O-METHYLTRANSFERASE; CELL-WALL COMPOSITION; BROWN-MIDRIB MUTANTS; BIOFUEL PRODUCTION; 5-HYDROXYCONIFERYL ALCOHOL; MONOLIGNOL BIOSYNTHESIS; REDUCES RECALCITRANCE; TRANSGENIC POPLARS AB Background: Sugarcane is a subtropical crop that produces large amounts of biomass annually. It is a key agricultural crop in many countries for the production of sugar and other products. Residual bagasse following sucrose extraction is currently underutilized and it has potential as a carbohydrate source for the production of biofuels. As with all lignocellulosic crops, lignin acts as a barrier to accessing the polysaccharides, and as such, is the focus of transgenic efforts. In this study, we used RNAi to individually reduce the expression of three key genes in the lignin biosynthetic pathway in sugarcane. These genes, caffeoyl-CoA O-methyltransferase (CCoAOMT), ferulate 5-hydroxylase (F5H) and caffeic acid O-methyltransferase (COMT), impact lignin content and/or composition. Results: For each RNAi construct, we selected three events for further analysis based on qRT-PCR results. For the CCoAOMT lines, there were no lines with a reduction in lignin content and only one line showed improved glucose release. For F5H, no lines had reduced lignin, but one line had a significant increase in glucose release. For COMT, one line had reduced lignin content, and this line and another released higher levels of glucose during enzymatic hydrolysis. Two of the lines with improved glucose release (F5H-2 and COMT-2) also had reduced S:G ratios. Conclusions: Along with improvements in bagasse quality for the production of lignocellulosic-based fuels, there was only one line with reduction in juice sucrose extraction, and three lines with significantly improved sucrose production, providing evidence that the alteration of sugarcane for improved lignocellulosic ethanol production can be achieved without negatively impacting sugar production and perhaps even enhancing it. C1 [Bewg, William P.] Queensland Univ Technol, Brisbane, Qld 4000, Australia. [Poovaiah, Charleson; Coleman, Heather D.] Syracuse Univ, Dept Biol, Syracuse, NY 13244 USA. [Lan, Wu] Univ Wisconsin, Dept Biol Syst Engn, Madison, WI USA. [Lan, Wu; Ralph, John] Univ Wisconsin, US DOE, GLBRC, Wisconsin Energy Inst, Madison, WI 53726 USA. [Ralph, John] Univ Wisconsin, Dept Biochem, Madison, WI 53726 USA. RP Coleman, HD (reprint author), Syracuse Univ, Dept Biol, Syracuse, NY 13244 USA. EM hcoleman@syr.edu OI Coleman, Heather/0000-0002-4923-601X; Poovaiah, Charleson/0000-0001-7157-5176 FU Australian Research Council Discovery Program; Natural Sciences Engineering and Research Council; Sugar Research and Development Corporation (Sugar Research Australia) Scholarship Program; DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX This study was funded by the Australian Research Council Discovery Program (HDC), the Natural Sciences Engineering and Research Council (HDC) and the Sugar Research and Development Corporation (Sugar Research Australia) Scholarship Program (WPB). WL and JR were funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). NR 72 TC 0 Z9 0 U1 2 U2 2 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD DEC 20 PY 2016 VL 9 AR 270 DI 10.1186/s13068-016-0683-y PG 13 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EG0IZ UT WOS:000390716700001 PM 28031745 ER PT J AU Lux, M Kruger, J Rinke, C Maus, I Schluter, A Woyke, T Sczyrba, A Hammer, B AF Lux, Markus Krueger, Jan Rinke, Christian Maus, Irena Schlueter, Andreas Woyke, Tanja Sczyrba, Alexander Hammer, Barbara TI acdc - Automated Contamination Detection and Confidence estimation for single-cell genome data SO BMC BIOINFORMATICS LA English DT Article DE Single-cell sequencing; Contamination detection; Machine learning; Clustering; Binning; Quality control ID T-SNE; BACTERIA; SEQUENCE AB Background: A major obstacle in single-cell sequencing is sample contamination with foreign DNA. To guarantee clean genome assemblies and to prevent the introduction of contamination into public databases, considerable quality control efforts are put into post-sequencing analysis. Contamination screening generally relies on reference-based methods such as database alignment or marker gene search, which limits the set of detectable contaminants to organisms with closely related reference species. As genomic coverage in the tree of life is highly fragmented, there is an urgent need for a reference-free methodology for contaminant identification in sequence data. Results: We present acdc, a tool specifically developed to aid the quality control process of genomic sequence data. By combining supervised and unsupervised methods, it reliably detects both known and de novo contaminants. First, 16S rRNA gene prediction and the inclusion of ultrafast exact alignment techniques allow sequence classification using existing knowledge from databases. Second, reference-free inspection is enabled by the use of state-of-the-art machine learning techniques that include fast, non-linear dimensionality reduction of oligonucleotide signatures and subsequent clustering algorithms that automatically estimate the number of clusters. The latter also enables the removal of any contaminant, yielding a clean sample. Furthermore, given the data complexity and the ill-posedness of clustering, acdc employs bootstrapping techniques to provide statistically profound confidence values. Tested on a large number of samples from diverse sequencing projects, our software is able to quickly and accurately identify contamination. Results are displayed in an interactive user interface. Acdc can be run from the web as well as a dedicated command line application, which allows easy integration into large sequencing project analysis workflows. Conclusions: Acdc can reliably detect contamination in single-cell genome data. In addition to database-driven detection, it complements existing tools by its unsupervised techniques, which allow for the detection of de novo contaminants. Our contribution has the potential to drastically reduce the amount of resources put into these processes, particularly in the context of limited availability of reference species. As single-cell genome data continues to grow rapidly, acdc adds to the toolkit of crucial quality assurance tools. C1 [Lux, Markus] Univ Bielefeld, Computat Methods Anal Div & Dynam Genomes, Univ Str 25, D-33615 Bielefeld, Germany. [Krueger, Jan; Maus, Irena; Schlueter, Andreas; Sczyrba, Alexander] Univ Bielefeld, Ctr Biotechnol CeBiTec, Univ Str 27, D-33615 Bielefeld, Germany. [Woyke, Tanja] DOE Joint Genome Inst, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA. [Hammer, Barbara] Univ Bielefeld, CITEC Ctr Excellence, Inspirat 1, D-33619 Bielefeld, Germany. [Rinke, Christian] Univ Queensland, Australian Ctr Ecogen, St Lucia, Qld 4072, Australia. RP Lux, M (reprint author), Univ Bielefeld, Computat Methods Anal Div & Dynam Genomes, Univ Str 25, D-33615 Bielefeld, Germany. EM mlux@techfak.uni-bielefeld.de FU U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231] FX This contribution has been made possible through the German-Canadian DFG international research training group "Computational Methods for the Analysis of the Diversity and Dynamics of Genomes" (DiDy) GRK 1906/1. 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 45 TC 0 Z9 0 U1 12 U2 12 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1471-2105 J9 BMC BIOINFORMATICS JI BMC Bioinformatics PD DEC 20 PY 2016 VL 17 AR 543 DI 10.1186/s12859-016-1397-7 PG 11 WC Biochemical Research Methods; Biotechnology & Applied Microbiology; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Mathematical & Computational Biology GA EG2YA UT WOS:000390908800002 PM 27998267 ER PT J AU Carriger, JF Barron, MG Newnian, MC AF Carriger, John F. Barron, Mace G. Newnian, Michael C. TI Bayesian Networks Improve Causal Environmental Assessments for Evidence-Based Policy SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID ECOLOGICAL RISK-ASSESSMENT; INFLUENCE DIAGRAMS; BELIEF NETWORKS; WIND FARMS; MANAGEMENT; PROBABILITY; UNCERTAINTY; JUDGMENT; CARCASS; OIL AB Rule-based weight of evidence approaches to ecological risk assessment may not account for uncertainties and generally lack probabilistic integration of lines of evidence. Bayesian networks allow causal inferences to be made from evidence by including causal knowledge about the problem, using this knowledge with probabilistic calculus to combine multiple lines of evidence, and minimizing biases in predicting or diagnosing causal relationships. Too often, sources of uncertainty in conventional weight of evidence approaches are ignored that can be accounted for with Bayesian networks. Specifying and propagating uncertainties improve the ability of models to incorporate strength of the evidence in the risk management phase of an assessment. Probabilistic inference from a Bayesian network allows evaluation of changes in uncertainty for variables from the evidence. The network structure and probabilistic framework of a Bayesian approach provide advantages over qualitative approaches in weight of evidence for capturing the impacts of multiple sources of quantifiable uncertainty on predictions of ecological risk. Bayesian networks can facilitate the development of evidence-based policy under conditions of uncertainty by incorporating analytical inaccuracies or the implications of imperfect information, structuring and communicating causal issues through qualitative directed graph formulations, and quantitatively comparing the causal power of multiple stressors on valued ecological resources. These aspects are demonstrated through hypothetical problem scenarios that explore some major benefits of using Bayesian networks for reasoning and making inferences in evidence-based policy. C1 [Carriger, John F.] US EPA, Oak Ridge Inst Sci & Educ, Off Res & Dev, Natl Hlth & Environm Effects Res Lab,Gulf Ecol Di, 1 Sabine Isl Dr, Gulf Breeze, FL 32561 USA. [Barron, Mace G.] US EPA, Off Res & Dev, Natl Hlth & Environm Effects Res Lab, Gulf Ecol Div, 1 Sabine Isl Dr, Gulf Breeze, FL 32561 USA. [Newnian, Michael C.] Virginia Inst Marine Sci, Coll William & Mary, POB 1346,Route 1208 Greate Rd, Gloucester Point, VA 23062 USA. RP Carriger, JF (reprint author), US EPA, Oak Ridge Inst Sci & Educ, Off Res & Dev, Natl Hlth & Environm Effects Res Lab,Gulf Ecol Di, 1 Sabine Isl Dr, Gulf Breeze, FL 32561 USA. EM carriger.john@epa.gov FU U.S. Environmental Protection Agency; U.S. Department of Energy FX This article is dedicated to Bonnie Carriger. This research was supported in part by an appointment to the ORISE participant research program through an interagency agreement between the U.S. Environmental Protection Agency and the U.S. Department of Energy. The views expressed in this article are those of the authors and do not necessarily reflect the views or policies of the U.S. Environmental Protection Agency. M.C. Newman was the A. Marshall Acuff Jr. Professor of Marine Science during the tenure of this study. NR 54 TC 0 Z9 0 U1 12 U2 12 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 DEC 20 PY 2016 VL 50 IS 24 BP 13195 EP 13205 DI 10.1021/acs.est.6b03220 PG 11 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EF8ZQ UT WOS:000390620900004 PM 27993076 ER PT J AU Liu, YR Lu, X Zhao, LD An, J He, JZ Pierce, EM Johs, A Gu, BH AF Liu, Yu-Rong Lu, Xia Zhao, Linduo An, Jing He, Ji-Zheng Pierce, Eric M. Johs, Alexander Gu, Baohua TI Effects of Cellular Sorption on Mercury Bioavailability and Methylmercury Production by Desulfovibrio desulfuricans ND132 SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID GEOBACTER-SULFURREDUCENS PCA; SULFATE-REDUCING BACTERIA; ANAEROBIC-BACTERIA; METHYLATION RATES; ORGANIC-MATTER; PORE WATERS; THIOLS; REDUCTION; HG(II); ENVIRONMENTS AB Microbial conversion of inorganic mercury (IHg) to methyl mercury (MeHg) is a significant environmental concern because of the bioaccumulation and biomagnification of toxic MeHg in the food web. Laboratory incubation studies have shown that, despite the presence of large quantities of IHg in cell cultures, MeHg biosynthesis often reaches a plateau or a maximum within hours or a day by an as yet unexplained mechanism. Here we report that mercuric Hg(II) can be taken up rapidly by cells of Desulfovibrio desulfuricans ND132, but a large fraction of the Hg(II) is unavailable for methylation because of strong cellular sorption. Thiols, such as cysteine, glutathione, and penicillamine, added either simultaneously with Hg(II) or after cells have been exposed to Hg(II), effectively desorb or mobilize the bound Hg(II), leading to a substantial increase in MeHg production. The amount of thiol-desorbed Hg(II) is strongly correlated to the amount of MeHg produced (r = 0.98). However, cells do not preferentially take up Hg(II)-thiol complexes, but Hg(II)-ligand exchange between these complexes and the cell-associated proteins likely constrains Hg(II) uptake and methylation. We suggest that, aside from aqueous chemical speciation of Hg(II), binding and exchange of Hg(II) between cells and complexing ligands such as thiols and naturally dissolved organics in solution is an important controlling mechanism of Hg(II) bioavailability, which should be considered when predicting MeHg production in the environment. C1 [Liu, Yu-Rong; He, Ji-Zheng] Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Urban & Reg Ecol, Beijing 100085, Peoples R China. [Liu, Yu-Rong; Lu, Xia; Zhao, Linduo; An, Jing; Pierce, Eric M.; Johs, Alexander; Gu, Baohua] Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. [He, Ji-Zheng] Univ Melbourne, Dept Vet & Agr Sci, Melbourne, Vic 3010, Australia. RP Gu, BH (reprint author), Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. EM gub1@ornl.gov RI Pierce, Eric/G-1615-2011; OI Pierce, Eric/0000-0002-4951-1931; Liu, Yu-Rong/0000-0003-1112-4255 FU U.S. Department of Energy (DOE) Office of Science, Office of Biological and Environmental Research, as part of the Mercury Science Focus Area at Oak Ridge National Laboratory (ORNL); DOE [DE-AC05-00OR22725]; Chinese Scholarship Council (CSC) of China; DOE Public Access Plan FX We thank Xiangping Yin for her assistance with the mercury and methylmercury analyses. This research was sponsored by the U.S. Department of Energy (DOE) Office of Science, Office of Biological and Environmental Research, as part of the Mercury Science Focus Area at Oak Ridge National Laboratory (ORNL), which is managed by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with DOE. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. DOE 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). Y.L. was supported in part by the Chinese Scholarship Council (CSC) of China. NR 35 TC 0 Z9 0 U1 25 U2 25 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 DEC 20 PY 2016 VL 50 IS 24 BP 13335 EP 13341 DI 10.1021/acs.est.6b04041 PG 7 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EF8ZQ UT WOS:000390620900020 PM 27993064 ER PT J AU Tournassat, C Davis, JA Chiaberge, C Grangeon, S Bourg, IC AF Tournassat, Christophe Davis, James A. Chiaberge, Christophe Grangeon, Sylvain Bourg, Ian C. TI Modeling the Acid-Base Properties of Montmorillonite Edge Surfaces SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID ELECTRICAL DOUBLE-LAYER; MOLECULAR-DYNAMICS SIMULATIONS; MINERAL-WATER INTERFACE; ATOMIC-SCALE STRUCTURES; NA-MONTMORILLONITE; CLAY-MINERALS; ZERO CHARGE; MECHANISTIC DESCRIPTION; TEMPERATURE-DEPENDENCE; DISSOLUTION KINETICS AB The surface reactivity of clay minerals remains challenging to characterize because of a duality of adsorption surfaces and mechanisms that does not exist in the case of simple oxide surfaces: edge surfaces of clay minerals have a variable proton surface charge arising from hydroxyl functional groups, whereas basal surfaces have a permanent negative charge arising from isomorphic substitutions. Hence, the relationship between surface charge and surface potential on edge surfaces cannot be described using the Gouy-Chapman relation, because of a spillover of negative electrostatic potential from the basal surface onto the edge surface. While surface complexation models can be modified to account for these features, a predictive fit of experimental data was not possible until recently, because of uncertainty regarding the densities and intrinsic pK(a) values of edge functional groups. Here, we reexamine this problem in light of new knowledge on intrinsic pK(a) values obtained over the past decade using ab initio molecular dynamics simulations, and we propose a new formalism to describe edge functional groups. Our simulation results yield reasonable predictions of the best available experimental acid-base titration data. C1 [Tournassat, Christophe] Univ Orleans, CNRS INSU, BRGM, Inst Sci Terre Orleans,UMR 7327, F-45071 Orleans, France. [Tournassat, Christophe; Davis, James A.] Lawrence Berkeley Natl Lab, Earth & Environm Sci Div, Berkeley, CA 94720 USA. [Tournassat, Christophe; Chiaberge, Christophe; Grangeon, Sylvain] French Geol Survey, BRGM, F-45100 Orleans, France. [Bourg, Ian C.] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA. [Bourg, Ian C.] Princeton Univ, Princeton Environm Inst, Princeton, NJ 08544 USA. RP Tournassat, C (reprint author), Univ Orleans, CNRS INSU, BRGM, Inst Sci Terre Orleans,UMR 7327, F-45071 Orleans, France.; Tournassat, C (reprint author), Lawrence Berkeley Natl Lab, Earth & Environm Sci Div, Berkeley, CA 94720 USA.; Tournassat, C (reprint author), French Geol Survey, BRGM, F-45100 Orleans, France. EM c.tournassat@brgm.fr FU French Radioactive Waste Management Agency (Andra); L'Institut Carnot; U.S. Department of Energy under Office of Nuclear Energy, Used Fuel Disposition program [DE-AC02-05CH11231]; U.S. Department of Energy through the Office of Science, Office of Basic Energy Sciences, Geosciences program [DE-AC02-05CH11231] FX This work was supported by the French Radioactive Waste Management Agency (Andra) in the framework of the Andra-BRGM scientific partnership (CTEC project). J.A.D. acknowledges funding from L'Institut Carnot for his visit to the BRGM and from the U.S. Department of Energy under Contract DE-AC02-05CH11231 under the auspices of the Office of Nuclear Energy, Used Fuel Disposition program. I.C.B. was supported by the U.S. Department of Energy under Contract DE-AC02-05CH11231 through the Office of Science, Office of Basic Energy Sciences, Geosciences program. NR 110 TC 0 Z9 0 U1 19 U2 19 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 DEC 20 PY 2016 VL 50 IS 24 BP 13436 EP 13445 DI 10.1021/acs.est.6b04677 PG 10 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EF8ZQ UT WOS:000390620900031 PM 27993078 ER PT J AU Pan, ZZ Giammar, DE Mehta, V Troyer, LD Catalano, JG Wang, ZM AF Pan, Zezhen Giammar, Daniel E. Mehta, Vrajesh Troyer, Lyndsay D. Catalano, Jeffrey G. Wang, Zheming TI Phosphate-Induced Immobilization of Uranium in Hanford Sediments SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID CONTAMINATED SEDIMENTS; ADSORPTION; U(VI); ZONE; SPECTROSCOPY; DESORPTION; SPECIATION; TRANSPORT; AQUIFER; XAFS AB Phosphate can be added to subsurface environments to immobilize U(VI) contamination. The efficacy of immobilization depends on the site-specific groundwater chemistry and aquifer sediment properties. Batch and column experiments were performed with sediments from the Hanford 300 Area in Washington State and artificial groundwater prepared to emulate the conditions at the site. Batch experiments revealed enhanced U(VI) sorption with increasing phosphate addition. X-ray absorption spectroscopy measurements of samples from the batch experiments found that U(VI) was predominantly adsorbed at conditions relevant to the column experiments and most field sites (low U(VI) loadings, <25 mu M), and U(VI) phosphate precipitation occurred only at high initial U(VI) (>25 mu M) and phosphate loadings. While batch experiments showed the transition of U(VI) uptake from adsorption to precipitation, the column study was more directly relevant to the subsurface environment because of the high solid:water ratio in the column and the advective flow of water. In column experiments, nearly six times more U(VI) was retained in sediments when phosphate containing groundwater was introduced to U(VI)-loaded sediments than when the groundwater did not contain phosphate. This enhanced retention persisted for at least one month after cessation of phosphate addition to the influent fluid. Sequential extractions and laser-induced fluorescence spectroscopy of sediments from the columns suggested that the retained U(VI) was primarily in adsorbed forms. These results indicate that in situ remediation of groundwater by phosphate addition provides lasting benefit beyond the treatment period via enhanced U(VI) adsorption to sediments. C1 [Pan, Zezhen; Giammar, Daniel E.; Mehta, Vrajesh] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA. [Troyer, Lyndsay D.; Catalano, Jeffrey G.] Washington Univ, Dept Earth & Planetary Sci, St Louis, MO 63130 USA. [Wang, Zheming] Pacific Northwest Natl Lab, Dept Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. RP Giammar, DE (reprint author), Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA. EM giammar@wustl.edu RI Catalano, Jeffrey/A-8322-2013 OI Catalano, Jeffrey/0000-0001-9311-977X FU U.S. Department of Energy (DOE) Subsurface Biogeochemical Research program [DE-SC0006857]; U.S. Department of Energy's Office of Biological and Environmental Research; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy (DOE) Subsurface Biogeochemical Research program (No. DE-SC0006857). ICP-MS analysis was performed at the Nano Research Facility (NRF) at Washington University. The fluorescence spectroscopy measurements were performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory, operated for the Department of Energy by Battelle. EXAFS spectra were collected at 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. Sediments were provided by Dr. John Zachara from Pacific Northwest National Laboratory. We appreciate the comments of Associate Editor David Waite and three anonymous reviewers that helped us improve the presentation and interpretation of our study. NR 41 TC 0 Z9 0 U1 31 U2 31 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 DEC 20 PY 2016 VL 50 IS 24 BP 13486 EP 13494 DI 10.1021/acs.est.6b02928 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EF8ZQ UT WOS:000390620900037 PM 27993066 ER PT J AU Paasch-Colberg, T Kruchinin, SY Saglam, O Kapser, S Cabrini, S Muehlbrandt, S Reichert, J Barth, JV Ernstorfer, R Kienberger, R Yakovlev, VS Karpowicz, N Schiffrin, A AF Paasch-Colberg, Tim Kruchinin, Stanislav Yu Saglam, Oezge Kapser, Stefan Cabrini, Stefano Muehlbrandt, Sascha Reichert, Joachim Barth, Johannes V. Ernstorfer, Ralph Kienberger, Reinhard Yakovlev, Vladislav S. Karpowicz, Nicholas Schiffrin, Agustin TI Sub-cycle optical control of current in a semiconductor: from the multiphoton to the tunneling regime SO OPTICA LA English DT Article ID FIELD; IONIZATION; SILICON; DEVICE AB Nonlinear interactions between ultrashort optical waveforms and solids can be used to induce and steer electric currents on femtosecond (fs) timescales, holding promise for electronic signal processing at PHz (10(15) Hz) frequencies [Nature 493, 70 (2013)]. So far, this approach has been limited to insulators, requiring extreme peak electric fields (> 1 V/angstrom) and intensities (> 10(13) W/cm(2)). Here, we show all-optical generation and control of electric currents in a semiconductor relevant for high-speed and high-power (opto) electronics, gallium nitride (GaN), within an optical cycle and on a timescale shorter than 2 fs, at intensities at least an order of magnitude lower than those required for dielectrics. Our approach opens the door to PHz electronics and metrology, applicable to lowpower (non-amplified) laser pulses, and may lead to future applications in semiconductor and (photonic) integrated circuit technologies. (C) 2016 Optical Society of America C1 [Paasch-Colberg, Tim; Kruchinin, Stanislav Yu; Kapser, Stefan; Muehlbrandt, Sascha; Kienberger, Reinhard; Yakovlev, Vladislav S.; Karpowicz, Nicholas; Schiffrin, Agustin] Max Planck Inst Quantum Opt, Hans Kopfermann Str 1, D-85748 Garching, Germany. [Saglam, Oezge; Reichert, Joachim; Barth, Johannes V.; Kienberger, Reinhard] Tech Univ Munich, Dept Phys, James Franck Str, D-85748 Garching, Germany. [Cabrini, Stefano] Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Ernstorfer, Ralph] Max Planck Gesell, Fritz Haber Inst, Faradayweg 4-6, D-14195 Berlin, Germany. [Yakovlev, Vladislav S.] Ludwig Maximilians Univ Munchen, Coulombwall 1, D-85748 Garching, Germany. [Schiffrin, Agustin] Monash Univ, Sch Phys & Astron, Clayton, Vic 3800, Australia. [Paasch-Colberg, Tim] TOPTICA Photon AG, Lochhamer Schlag 19, D-82166 Graefelfing, Germany. RP Schiffrin, A (reprint author), Max Planck Inst Quantum Opt, Hans Kopfermann Str 1, D-85748 Garching, Germany.; Schiffrin, A (reprint author), Monash Univ, Sch Phys & Astron, Clayton, Vic 3800, Australia. EM agustin.schiffrin@monash.edu RI BARTH, Johannes/E-4060-2013 OI BARTH, Johannes/0000-0002-6270-2150 FU Deutsche Forschungsgemeinschaft (DFG) Cluster of Excellence; Munich-Centre for Advanced Photonics (MAP); Max-Planck-Gesellschaft (MPG); Alexander von Humboldt Foundation; Swiss National Science Foundation (SNF); Marie Curie Fellowship (NANOULOP) [302157]; European Research Council (ERC) (AEDMOS); Integrated Initiative LASERLAB-Europe; Australian Research Council (ARC) Future Fellowship; BaCaTeC; U.S. Department of Energy (DOE) [DE-AC02-05CH11231] FX Deutsche Forschungsgemeinschaft (DFG) Cluster of Excellence; Munich-Centre for Advanced Photonics (MAP); Max-Planck-Gesellschaft (MPG); Alexander von Humboldt Foundation; Swiss National Science Foundation (SNF); Marie Curie Fellowship (NANOULOP, 302157); European Research Council (ERC) (AEDMOS); Integrated Initiative LASERLAB-Europe; Australian Research Council (ARC) Future Fellowship; BaCaTeC; U.S. Department of Energy (DOE) (DE-AC02-05CH11231). NR 24 TC 0 Z9 0 U1 3 U2 3 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 2334-2536 J9 OPTICA JI Optica PD DEC 20 PY 2016 VL 3 IS 12 BP 1358 EP 1361 DI 10.1364/OPTICA.3.001358 PG 4 WC Optics SC Optics GA EG1LM UT WOS:000390793900011 ER PT J AU Burghoff, D Yang, Y Reno, JL Hu, Q AF Burghoff, David Yang, Yang Reno, John L. Hu, Qing TI Dispersion dynamics of quantum cascade lasers SO OPTICA LA English DT Article ID GROUP-VELOCITY DISPERSION; FREQUENCY COMBS; SEMICONDUCTOR-LASER; GAIN; SPECTROSCOPY; EMISSION; SPECTRA; DESIGN AB A key parameter underlying the efficacy of any nonlinear optical process is group velocity dispersion. In quantum cascade lasers (QCLs), there have been several recent demonstrations of devices exploiting nonlinearities in both the mid-infrared and the terahertz. Though the gain of QCLs has been well studied, the dispersion has been much less investigated, and several questions remain about its dynamics and precise origin. In this work, we use time-domain spectroscopy to investigate the dispersion of broadband terahertz QCLs, and demonstrate that contributions from both the material and the intersubband transitions are relevant. We show that in contrast to the laser gain-which is clamped to a fixed value above lasing threshold-the dispersion changes with bias even above threshold, which is a consequence of shifting intersubband populations. We also examine the role of higher-order dispersion in QCLs and discuss the ramifications of our result for devices utilizing nonlinear effects, such as frequency combs. (C) 2016 Optical Society of America C1 [Burghoff, David; Yang, Yang; Hu, Qing] MIT, Dept Elect Engn & Comp Sci, Elect Res Lab, Cambridge, MA 02139 USA. [Reno, John L.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87123 USA. RP Burghoff, D (reprint author), MIT, Dept Elect Engn & Comp Sci, Elect Res Lab, Cambridge, MA 02139 USA. EM burghoff@mit.edu FU Defense Advanced Research Projects Agency (DARPA) [W31P4Q-16-1-0001]; National Science Foundation (NSF); Sandia National Laboratories; U.S. Department of Energy (DOE) [DE-AC04-94AL85000] FX Defense Advanced Research Projects Agency (DARPA) (W31P4Q-16-1-0001); National Science Foundation (NSF); Sandia National Laboratories; U.S. Department of Energy (DOE) (DE-AC04-94AL85000). NR 35 TC 0 Z9 0 U1 14 U2 14 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 2334-2536 J9 OPTICA JI Optica PD DEC 20 PY 2016 VL 3 IS 12 BP 1362 EP 1365 DI 10.1364/OPTICA.3.001362 PG 4 WC Optics SC Optics GA EG1LM UT WOS:000390793900012 ER PT J AU Wang, L Kruk, S Tang, HZ Li, T Kravchenko, I Neshev, DN Kivshar, YS AF Wang, Lei Kruk, Sergey Tang, Hanzhi Li, Tao Kravchenko, Ivan Neshev, Dragomir N. Kivshar, Yuri S. TI Grayscale transparent metasurface holograms SO OPTICA LA English DT Article ID DIELECTRIC METASURFACES; POLARIZATION AB We demonstrate transparent metaholograms based on silicon metasurfaces that allow high-resolution grayscale images to be encoded. The holograms feature the highest diffraction and transmission efficiencies, and operate over a broad spectral range. (C) 2016 Optical Society of America C1 [Wang, Lei; Kruk, Sergey; Tang, Hanzhi; Neshev, Dragomir N.; Kivshar, Yuri S.] Australian Natl Univ, Res Sch Phys & Engn, Nonlinear Phys Ctr, Canberra, ACT 2601, Australia. [Tang, Hanzhi; Li, Tao] Nanjing Univ, Coll Engn & Appl Sci, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Kravchenko, Ivan] Oak Ridge Natl Lab, 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 Kravchenko, Ivan/K-3022-2015 OI Kravchenko, Ivan/0000-0003-4999-5822 FU Australian Research Council (ARC) FX Australian Research Council (ARC). NR 14 TC 0 Z9 0 U1 9 U2 9 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 2334-2536 J9 OPTICA JI Optica PD DEC 20 PY 2016 VL 3 IS 12 BP 1504 EP 1505 DI 10.1364/OPTICA.3.001504 PG 2 WC Optics SC Optics GA EG1LM UT WOS:000390793900034 ER PT J AU Brumm, PJ Gowda, K Robb, FT Mead, DA AF Brumm, Phillip J. Gowda, Krishne Robb, Frank T. Mead, David A. TI The Complete Genome Sequence of Hyperthermophile Dictyoglomus turgidum DSM 6724 (TM) Reveals a Specialized Carbohydrate Fermentor SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE Dictyoglomus turgidum; thermophile; biomass degradation; phage; Dictyoglomi; DNA polymerase; glucanase; reverse gyrase ID THERMOPHILUM RT46B.1; HOT-SPRINGS; SP-NOV; PATHWAY/GENOME DATABASES; ANAEROBIC THERMOPHILE; BIOCYC COLLECTION; UZON CALDERA; RNA GENES; DNA; EXPRESSION AB Here we report the complete genome sequence of the chemoorganotrophic, extremely thermophilic bacterium, Dictyoglomus turgidum, which is a Gram negative, strictly anaerobic bacterium. D. turgidum and D. thermophilum together form the Dictyoglomi phylum. The two Dictyoglomus genomes are highly syntenic, and both are distantly related to Caldicellulosiruptor spp. D. turgidum is able to grow on a wide variety of polysaccharide substrates due to significant genomic commitment to glycosyl hydrolases, 16 of which were cloned and expressed in our study. The GH5, GH10, and GH42 enzymes characterized in this study suggest that D. turgidum can utilize most plant-based polysaccharides except crystalline cellulose. The DNA polymerase I enzyme was also expressed and characterized. The pure enzyme showed improved amplification of long PCR targets compared to Taq polymerase. The genome contains a full complement of DNA modifying enzymes, and an unusually high copy number (4) of a new, ancestral family of polB type nucleotidyltransferases designated as MNT (minimal nucleotidyltransferases). Considering its optimal growth at 72 degrees C, D. turgidum has an anomalously low G+C content of 39.9% that may account for the presence of reverse gyrase, usually associated with hyperthermophiles. C1 [Brumm, Phillip J.] C5 6 Technol LLC, Fitchburg, WI 53711 USA. [Brumm, Phillip J.; Gowda, Krishne; Mead, David A.] Univ Wisconsin Madison, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. [Gowda, Krishne] Lucigen Corp, Middleton, WI USA. [Robb, Frank T.] Univ Maryland, Dept Microbiol & Immunol, Inst Marine & Environm Technol, Baltimore, MD 21201 USA. [Mead, David A.] Varigen Biosci Corp, Madison, WI USA. RP Brumm, PJ (reprint author), C5 6 Technol LLC, Fitchburg, WI 53711 USA.; Brumm, PJ (reprint author), Univ Wisconsin Madison, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. EM pbrumm@c56technologies.com FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]; DOE Great Lakes Bioenergy Research Center (DOE OBP Office of Energy Efficiency and Renewable Energy) [DE-AC05-76RL01830]; NASA Exobiology Program FX This work was completely funded 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). FR acknowledges support from the NASA Exobiology Program. NR 76 TC 0 Z9 0 U1 13 U2 13 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 DEC 20 PY 2016 VL 7 AR 1979 DI 10.3339/fmicb.2016.01979 PG 20 WC Microbiology SC Microbiology GA EF2LZ UT WOS:000390157400001 PM 28066333 ER PT J AU Hahnke, RL Meier-Kolthoff, JP Garcia-Lopez, M Mukherjee, S Huntemann, M Lvanova, NN Woyke, T Kyrpides, NC Klenk, HP Goker, M AF Hahnke, Richard L. Meier-Kolthoff, Jan P. Garcia-Lopez, Marina Mukherjee, Supratim Huntemann, Marcel Lvanova, Natalia N. Woyke, Tanja Kyrpides, Nikos C. Klenk, Hans-Peter Goeker, Markus TI Genome-Based Taxonomic Classification of Bacteroidetes SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE G plus C content; genome BLAST distance phylogeny; gliding motility; gut microbiome; marine microbiology; one thousand microbial genomes project; phylogenetic classification; Bacteroidaeota-Rhodothermaeota-Balneolaeota-Chlorobaeota superphylum ID 16S RIBOSOMAL-RNA; CYTOPHAGA-FLAVOBACTERIUM-BACTEROIDES; DNA-DNA HYBRIDIZATION; FERMENTANS GEN. NOV.; GINSENGISOLI SP-NOV.; HUMAN ORAL-CAVITY; ET-AL. 2006; URCHIN STRONGYLOCENTROTUS-INTERMEDIUS; GRAM-NEGATIVE BACTERIUM; PSYCHROTOLERANS SP NOV. AB The bacterial phylum Bacteroidetes, characterized by a distinct gliding motility, occurs in a broad variety of ecosystems, habitats, life styles, and physiologies. Accordingly, taxonomic classification of the phylum, based on a limited number of features, proved difficult and controversial in the past, for example, when decisions were based on unresolved phylogenetic trees of the 16S rRNA gene sequence. Here we use a large collection of type-strain genomes from Bacteroidetes and closely related phyla for assessing their taxonomy based on the principles of phylogenetic classification and trees inferred from genome-scale data. No significant conflict between 16S rRNA gene and whole-genome phylogenetic analysis is found, whereas many but not all of the involved taxa are supported as monophyletic groups, particularly in the genome-scale trees. Phenotypic and phylogenomic features support the separation of Balneolaceae as new phylum Balneolaeota from Rhodothermaeota and of Saprospiraceae as new class Saprospiria from Chitinophagia. Epilithonithonas is nested within the older genus Chryseobacterium and without significant phenotypic differences; thus merging the two genera is proposed. Similarly, Vitellibacter is proposed to be included in Aequorivita. Flexibacter is confirmed as being heterogeneous and dissected, yielding six distinct genera. Haliella seregens is a later heterotypic synonym of Prevotella dentalis. Compared to values directly calculated from genome sequences, the G+C content mentioned in many species descriptions is too imprecise; moreover, corrected G+C content values have a significantly better fit to the phylogeny. Corresponding emendations of species descriptions are provided where necessary. Whereas most observed conflict with the current classification of Bacteroidetes is already visible in 16S rRNA gene trees, as expected whole-genome phylogenies are much better resolved. C1 [Hahnke, Richard L.; Meier-Kolthoff, Jan P.; Garcia-Lopez, Marina; Goeker, Markus] Leibniz Inst DSMZ German Collect Microorconisms C, Dept Microorganisms, Braunschweig, Germany. [Mukherjee, Supratim; Huntemann, Marcel; Lvanova, Natalia N.; Woyke, Tanja; Kyrpides, Nikos C.] Dept Energy Joint Genome Inst DOE JGI, Walnut Creek, CA USA. [Kyrpides, Nikos C.] King Abdulaziz Univ, Fac Sci, Dept Biol Sci, Jeddah, Saudi Arabia. [Klenk, Hans-Peter] Newcastle Univ, Sch Biol, Newcastle Upon Tyne, Tyne & Wear, England. RP Goker, M (reprint author), Leibniz Inst DSMZ German Collect Microorconisms C, Dept Microorganisms, Braunschweig, Germany. EM markus.goeker@dsmz.de RI Faculty of, Sciences, KAU/E-7305-2017; Fac Sci, KAU, Biol Sci Dept/L-4228-2013; OI Meier-Kolthoff, Jan Philipp/0000-0001-9105-9814 FU US Department of Energy's Office of Science, Biological and Environmental Research Program; University of California, Lawrence Berkeley National Laboratory [DE-AC02-05C1411231]; German Bundesministerium fur Ernahrung und Landwirtschaft [22016812] FX This work was performed under the auspices of the US Department of Energy's Office of Science, Biological and Environmental Research Program, and by the University of California, Lawrence Berkeley National Laboratory under contract No. DE-AC02-05C1411231. RH was supported by the German Bundesministerium fur Ernahrung und Landwirtschaft, grant No. 22016812 for Brian J. Tindall. NR 319 TC 1 Z9 1 U1 19 U2 19 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 DEC 20 PY 2016 VL 7 AR 2003 DI 10.3389/fmicb.2016.02003 PG 37 WC Microbiology SC Microbiology GA EF2MX UT WOS:000390159900001 PM 28066339 ER PT J AU Paddison, JAM Ong, HS Hamp, JO Mukherjee, P Bai, XJ Tucker, MG Butch, NP Castelnovo, C Mourigal, M Dutton, SE AF Paddison, Joseph A. M. Ong, Harapan S. Hamp, James O. Mukherjee, Paromita Bai, Xiaojian Tucker, Matthew G. Butch, Nicholas P. Castelnovo, Claudio Mourigal, Martin Dutton, S. E. TI Emergent order in the kagome Ising magnet Dy3Mg2Sb3O14 SO NATURE COMMUNICATIONS LA English DT Article ID EARTH TITANATE PYROCHLORES; NEUTRON POWDER DIFFRACTION; DIPOLAR SPIN ICE; MONTE-CARLO; FRUSTRATED MAGNETS; PHASE-TRANSITIONS; CRYSTAL-STRUCTURE; FRAGMENTATION; SIMULATION; SCATTERING AB The Ising model-in which degrees of freedom (spins) are binary valued (up/down)-is a cornerstone of statistical physics that shows rich behaviour when spins occupy a highly frustrated lattice such as kagome. Here we show that the layered Ising magnet Dy3Mg2Sb3O14 hosts an emergent order predicted theoretically for individual kagome layers of in-plane Ising spins. Neutron-scattering and bulk thermomagnetic measurements reveal a phase transition at similar to 0.3 K from a disordered spin-ice-like regime to an emergent charge ordered state, in which emergent magnetic charge degrees of freedom exhibit three-dimensional order while spins remain partially disordered. Monte Carlo simulations show that an interplay of inter-layer interactions, spin canting and chemical disorder stabilizes this state. Our results establish Dy3Mg2Sb3O14 as a tuneable system to study interacting emergent charges arising from kagome Ising frustration. C1 [Paddison, Joseph A. M.; Ong, Harapan S.; Hamp, James O.; Mukherjee, Paromita; Castelnovo, Claudio; Dutton, S. E.] Univ Cambridge, Cavendish Lab, Dept Phys, JJ Thomson Ave, Cambridge CB3 0HE, England. [Paddison, Joseph A. M.; Bai, Xiaojian; Mourigal, Martin] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Tucker, Matthew G.] Rutherford Appleton Lab, ISIS Neutron & Muon Source, Harwell Campus, Didcot OX11 0QX, Oxon, England. [Tucker, Matthew G.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA. [Butch, Nicholas P.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. RP Paddison, JAM; Dutton, SE (reprint author), Univ Cambridge, Cavendish Lab, Dept Phys, JJ Thomson Ave, Cambridge CB3 0HE, England.; Paddison, JAM (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. EM paddison@gatech.edu; sed33@cam.ac.uk OI Mourigal, Martin/0000-0003-2772-8440 FU Winton Programme for the Physics of Sustainability; College of Sciences; Ministry of Education, Singapore; Engineering and Physical Sciences Research Council (EPSRC); EPSRC [EP/G049394/1]; EPSRC NetworkPlus on 'Emergence and Physics far from Equilibrium'; Churchill College, Cambridge FX Work at Cambridge was supported through the Winton Programme for the Physics of Sustainability. The work of J.A.M.P., X.B. and M.M. and facilities at Georgia Tech were supported by the College of Sciences through M.M. start-up funds. J.A.M.P. gratefully acknowledges Churchill College, Cambridge for the provision of a Junior Research Fellowship. H.S.O. acknowledges a Teaching Scholarship (Overseas) from the Ministry of Education, Singapore. J.O.H. is grateful to the Engineering and Physical Sciences Research Council (EPSRC) for funding. C.C. was supported by EPSRC Grant No. EP/G049394/1, and the EPSRC NetworkPlus on 'Emergence and Physics far from Equilibrium'. Experiments at the ISIS Pulsed Neutron and Muon Source were supported by a beamtime allocation from the Science and Technology Facilities Council. This work utilized facilities at the NIST Center for Neutron Research. Monte Carlo simulations were performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service (http://www.hpc.cam.ac.uk/) and the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk/, for which access was provided by an ARCHER Instant Access scheme). We thank G.-W. Chern, J. Goff, A. L. Goodwin, G. Lonzarich, G. Moller, D. Prabhakaran, J. R. Stewart and A. Zangwill for valuable discussions, and M. Kwasigroch for preliminary theoretical work. NR 60 TC 0 Z9 0 U1 12 U2 12 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC 20 PY 2016 VL 7 AR 13842 DI 10.1038/ncomms13842 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE9VF UT WOS:000389973600001 PM 27996012 ER PT J AU Guguchia, Z Khasanov, R Shengelaya, A Pomjakushina, E Billinge, SJL Amato, A Morenzoni, E Keller, H AF Guguchia, Z. Khasanov, R. Shengelaya, A. Pomjakushina, E. Billinge, S. J. L. Amato, A. Morenzoni, E. Keller, H. TI Cooperative coupling of static magnetism and bulk superconductivity in the stripe phase of La2-xBaxCuO4: Pressure-and doping-dependent studies SO PHYSICAL REVIEW B LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTORS; CUPRATE SUPERCONDUCTORS; PENETRATION DEPTH; MU-SR; ORDER; SPINS; DENSITY; HOLES; BA; TC AB Static spin-stripe order and superconductivity were systematically studied in La2-xBaxCuO4 (0.11 <= x <= 0.17) at ambient pressure by means of magnetization and mu SR experiments. We find that all the investigated La2-xBaxCuO4 samples exhibit static spin-stripe order and that the quasi-two-dimensional superconducting (SC) transition temperature T-c1 and the static spin-stripe order temperature T-so have very similar values throughout the phase diagram. Moreover, the magnetic and the SC properties of the x = 0.155 (LBCO-0.155) and x = 0.17 (LBCO-0.17) samples were studied under hydrostatic pressure. As a remarkable result, in these bulk cuprate superconductors, the three-dimensional SC transition temperature Tc and Tso nearly coincide [T-c(p) similar or equal to T-so(p)] at all pressure investigated (0 <= p <= 2.3 GPa). We also observed a pressure induced transition from long-range spin stripe order to a disordered magnetic state at p star similar or equal to 1.6 GPa in LBCO-0.155, coexisting with a SC state with substantial superfluid density. In LBCO-0.17, a disordered magnetic state is present at all p. The present results indicate that static magnetic order and SC pairing correlations develop in a cooperative fashion in La2-xBaxCuO4 , and provide a new route of understanding the complex interplay between static magnetism and superconductivity in the stripe phase of cuprates. C1 [Guguchia, Z.; Khasanov, R.; Amato, A.; Morenzoni, E.] Paul Scherrer Inst, Lab Muon Spin Spect, CH-5232 Villigen, Switzerland. [Guguchia, Z.] Columbia Univ, Dept Phys, New York, NY 10027 USA. [Shengelaya, A.] Tbilisi State Univ, Dept Phys, Chavchavadze 3, GE-0128 Tbilisi, Rep of Georgia. [Shengelaya, A.] I Javakhishvili Tbilisi State Univ, Andronikashvili Inst Phys, Tamarashvili Str 6, GE-0177 Tbilisi, Rep of Georgia. [Pomjakushina, E.] Paul Scherrer Inst, Lab Dev & Methods, CH-5232 Villigen, Switzerland. [Billinge, S. J. L.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Keller, H.] Univ Zurich, Phys Inst, Winterthurerstr 190, CH-8057 Zurich, Switzerland. RP Guguchia, Z (reprint author), Paul Scherrer Inst, Lab Muon Spin Spect, CH-5232 Villigen, Switzerland.; Guguchia, Z (reprint author), Columbia Univ, Dept Phys, New York, NY 10027 USA. EM zurab.guguchia@psi.ch RI Amato, Alex/H-7674-2013; OI Amato, Alex/0000-0001-9963-7498; Khasanov, Rustem/0000-0002-4768-5524 FU Swiss National Science Foundation (SNF) [P2ZHP2_161980, 200021_149486]; SCOPES grant [Z74Z0_160484]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (DOE-BES) [DE-SC00112704] FX The mu SR experiments were performed at the Swiss Muon Source (S mu S) Paul Scherrer Insitute, Villigen, Switzerland. Z.G. thanks Y.J. Uemura, S.A. Kivelson, and J. Tranquada for helpful discussions. Z.G. thanks P.K. Biswas for his technical support during the experiments on Dolly mu SR Instrument. Z.G. gratefully acknowledges the financial support by the Swiss National Science Foundation (SNFfellowship P2ZHP2_161980 and SNFGrant 200021_149486). A.S. acknowledges support from the SCOPES grant No. Z74Z0_160484. We further thank A. Schilling and F.v. Rohr for supporting the susceptibility measurements of LBCO-0.155 under pressure. Work in the Billinge group was supported by U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (DOE-BES) under Contract No. DE-SC00112704. NR 45 TC 0 Z9 0 U1 9 U2 9 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 20 PY 2016 VL 94 IS 21 AR 214511 DI 10.1103/PhysRevB.94.214511 PG 15 WC Physics, Condensed Matter SC Physics GA EF3TO UT WOS:000390247500002 ER PT J AU Kim, DY Lin, SZ Weickert, F Kenzelmann, M Bauer, ED Ronning, F Thompson, JD Movshovich, R AF Kim, Duk Y. Lin, Shi-Zeng Weickert, Franziska Kenzelmann, Michel Bauer, Eric D. Ronning, Filip Thompson, J. D. Movshovich, Roman TI Intertwined Orders in Heavy-Fermion Superconductor CeCoIn5 SO PHYSICAL REVIEW X LA English DT Article ID CRITICAL-FIELD; ELECTRON-SPIN; DENSITY-WAVE; TEMPERATURE; CONDUCTIVITY AB The appearance of spin-density-wave (SDW) magnetic order in the low-temperature and high-field corner of the superconducting phase diagram of CeCoIn5 is unique among unconventional superconductors. The nature of this magnetic Q phase is a matter of current debate. Here, we present the thermal conductivity of CeCoIn5 in a rotating magnetic field, which reveals the presence of an additional order inside the Q phase that is intimately intertwined with the superconducting d-wave and SDW orders. A discontinuous change of the thermal conductivity within the Q phase, when the magnetic field is rotated about antinodes of the superconducting d-wave order parameter, demands that the additional order must change abruptly, together with the recently observed switching of the SDW. A combination of interactions, where spin-orbit coupling orients the SDW, which then selects the secondary p-wave pair-density-wave component (with an average amplitude of 20% of the primary d-wave order parameter), accounts for the observed behavior. C1 [Kim, Duk Y.; Lin, Shi-Zeng; Weickert, Franziska; Bauer, Eric D.; Ronning, Filip; Thompson, J. D.; Movshovich, Roman] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Kenzelmann, Michel] Paul Scherrer Inst, Lab Sci Dev & Novel Mat, CH-5232 Villigen, Switzerland. RP Kim, DY (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM dykim@lanl.gov; roman@lanl.gov RI Kenzelmann, Michel/A-8438-2008; Lin, Shi-Zeng/B-2906-2008 OI Kenzelmann, Michel/0000-0001-7913-4826; Lin, Shi-Zeng/0000-0002-4368-5244 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; U.S. Department of Energy through the LANL/LDRD Program FX Discussions with James A. Sauls, Anton B. Vorontsov, Ilya Vekhter, Stuart E. Brown, Alexander V. Balatsky, David M. Fobes, and Marc Janoschek are gratefully acknowledged. This work was conducted at the Los Alamos National Laboratory under the auspices of the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. We gratefully acknowledge the support of the U.S. Department of Energy through the LANL/LDRD Program. NR 46 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 2160-3308 J9 PHYS REV X JI Phys. Rev. X PD DEC 20 PY 2016 VL 6 IS 4 AR 041059 DI 10.1103/PhysRevX.6.041059 PG 9 WC Physics, Multidisciplinary SC Physics GA EF4IC UT WOS:000390288000001 ER PT J AU Jang, H Lee, WS Nojiri, H Matsuzawa, S Yasumura, H Nie, L Maharaj, AV Gerber, S Liu, YJ Mehta, A Bonn, DA Liang, R Hardy, WN Burns, CA Islam, Z Song, S Hastings, J Devereaux, TP Shen, ZX Kivelson, SA Kao, CC Zhu, D Lee, JS AF Jang, H. Lee, W. -S. Nojiri, H. Matsuzawa, S. Yasumura, H. Nie, L. Maharaj, A. V. Gerber, S. Liu, Y. -J. Mehta, A. Bonn, D. A. Liang, R. Hardy, W. N. Burns, C. A. Islam, Z. Song, S. Hastings, J. Devereaux, T. P. Shen, Z. -X. Kivelson, S. A. Kao, C. -C. Zhu, D. Lee, J. -S. TI Ideal charge-density-wave order in the high-field state of superconducting YBCO SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE high-temperature superconductors; charge-density-wave order; high magnetic field X-ray scattering; vestigial nematic order; competing order ID HIGH-TEMPERATURE SUPERCONDUCTOR; STRIPE ORDER; CUPRATE SUPERCONDUCTORS; ROTATIONAL SYMMETRY; FERMI-SURFACE; YBA2CU3O6.67; PHASE AB The existence of charge-density-wave (CDW) correlations in cuprate superconductors has now been established. However, the nature of the CDW ground state has remained uncertain because disorder and the presence of superconductivity typically limit the CDW correlation lengths to only a dozen unit cells or less. Here we explore the field-induced 3D CDW correlations in extremely pure detwinned crystals of YBa2Cu3Ox (YBCO) ortho-II and ortho-VIII at magnetic fields in excess of the resistive upper critical field (H-c2) where superconductivity is heavily suppressed. We observe that the 3D CDW is unidirectional and possesses a long in-plane correlation length as well as significant correlations between neighboring CuO2 planes. It is significant that we observe only a single sharply defined transition at a critical field proportional to H-c2, given that the field range used in this investigation overlaps with other high-field experiments including quantum oscillation measurements. The correlation volume is at least two to three orders of magnitude larger than that of the zero-field CDW. This is by far the largest CDW correlation volume observed in any cuprate crystal and so is presumably representative of the high-field ground state of an "ideal" disorder-free cuprate. C1 [Jang, H.; Liu, Y. -J.; Mehta, A.; Burns, C. A.; Lee, J. -S.] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Lee, W. -S.; Devereaux, T. P.; Shen, Z. -X.] Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Lee, W. -S.; Devereaux, T. P.; Shen, Z. -X.] Stanford Univ, Menlo Pk, CA 94025 USA. [Matsuzawa, S.; Yasumura, H.] Tohoku Univ, Inst Mat Res, Katahira 2-1-1, Sendai, Miyagi 9808577, Japan. [Nie, L.; Maharaj, A. V.; Shen, Z. -X.; Kivelson, S. A.] Stanford Univ, Geballe Lab Adv Mat, Dept Phys, Stanford, CA 94305 USA. [Nie, L.; Maharaj, A. V.; Shen, Z. -X.; Kivelson, S. A.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Gerber, S.] Paul Scherrer Inst, SwissFEL, CH-5232 Villigen, Switzerland. [Bonn, D. A.; Liang, R.; Hardy, W. N.] Univ British Columbia, Dept Phys & Astron, Vancouver, BC V6T 1Z1, Canada. [Bonn, D. A.; Liang, R.; Hardy, W. N.] Canadian Inst Adv Res, Toronto, ON M5G 1Z8, Canada. [Burns, C. A.] Western Michigan Univ, Dept Phys, Kalamazoo, MI 49008 USA. [Islam, Z.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Song, S.; Hastings, J.; Zhu, D.] SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA. [Kao, C. -C.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. RP Lee, JS (reprint author), SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA.; Kivelson, SA (reprint author), Stanford Univ, Geballe Lab Adv Mat, Dept Phys, Stanford, CA 94305 USA.; Kivelson, SA (reprint author), Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA.; Zhu, D (reprint author), SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA. EM kivelson@stanford.edu; dlzhu@slac.stanford.edu; jslee@slac.stanford.edu RI Gerber, Simon/A-4566-2012; Nojiri, Hiroyuki/B-3688-2011; OI Gerber, Simon/0000-0002-5717-2626; Liu, Yijin/0000-0002-8417-2488 FU Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-76SF00515]; KAKENHI [23224009, 15K13510]; ICC-IMR; MD program; US DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-99ER45772]; Natural Sciences and Engineering Research Council; Canadian Institute for Advanced Research FX This work was supported by Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division Contract DE-AC02-76SF00515. X-ray FEL studies were carried out at the Linac Coherent Light Source, a Directorate of SLAC and an Office of Science User Facility operated for the US DOE, Office of Science by Stanford University. Resonant soft X-ray scattering measurements were carried out at the Stanford Synchrotron Radiation Lightsource (BL13-3), a Directorate of SLAC and an Office of Science User Facility operated for the US DOE, Office of Science by Stanford University. This work was also supported by KAKENHI Grants 23224009, 15K13510, ICC-IMR, and MD program (to H.N.); and US DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, Award DE-FG02-99ER45772 (to C.A.B.). Materials development was supported by the Natural Sciences and Engineering Research Council and by the Canadian Institute for Advanced Research. NR 33 TC 1 Z9 1 U1 10 U2 10 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 DEC 20 PY 2016 VL 113 IS 51 BP 14645 EP 14650 DI 10.1073/pnas.1612849113 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF0VR UT WOS:000390044900047 PM 27930313 ER PT J AU Allorent, G Lefebvre-Legendre, L Chappuis, R Kuntz, M Truong, TB Niyogi, KK Ulm, R Goldschmidt-Clermont, M AF Allorent, Guillaume Lefebvre-Legendre, Linnka Chappuis, Richard Kuntz, Marcel Truong, Thuy B. Niyogi, Krishna K. Ulm, Roman Goldschmidt-Clermont, Michel TI UV-B photoreceptor-mediated protection of the photosynthetic machinery in Chlamydomonas reinhardtii SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE nonphotochemical quenching; UV-B photoreceptor; PSBS; LHCSR1; photoprotection ID HIGH LIGHT; SIGNAL-TRANSDUCTION; ACTION SPECTRUM; ARABIDOPSIS; PROTEIN; PLANTS; STRESS; COP1; ACCLIMATION; PERCEPTION AB Life on earth is dependent on the photosynthetic conversion of light energy into chemical energy. However, absorption of excess sunlight can damage the photosynthetic machinery and limit photosynthetic activity, thereby affecting growth and productivity. Photosynthetic light harvesting can be down-regulated by nonphotochemical quenching (NPQ). A major component of NPQ is qE (energy-dependent nonphotochemical quenching), which allows dissipation of light energy as heat. Photodamage peaks in the UV-B part of the spectrum, but whether and how UV-B induces qE are unknown. Plants are responsive to UV-B via the UVR8 photoreceptor. Here, we report in the green alga Chlamydomonas reinhardtii that UVR8 induces accumulation of specific members of the light-harvesting complex (LHC) superfamily that contribute to qE, in particular LHC Stress-Related 1 (LHCSR1) and Photosystem II Subunit S (PSBS). The capacity for qE is strongly induced by UV-B, although the patterns of qE-related proteins accumulating in response to UV-B or to high light are clearly different. The competence for qE induced by acclimation to UV-B markedly contributes to photoprotection upon subsequent exposure to high light. Our study reveals an anterograde link between photoreceptor-mediated signaling in the nucleocytosolic compartment and the photoprotective regulation of photosynthetic activity in the chloroplast. C1 [Allorent, Guillaume; Lefebvre-Legendre, Linnka; Chappuis, Richard; Ulm, Roman; Goldschmidt-Clermont, Michel] Univ Geneva, Dept Bot & Plant Biol Sci 3, CH-1211 Geneva, Switzerland. [Kuntz, Marcel] Univ Grenoble Alpes, Inst Natl Rech Agron, CNRS,Lab Physiol Cellulaire & Vegetale, Commissariatat Energie Atom & Energies Alternat, F-38054 Grenoble, France. [Truong, Thuy B.; Niyogi, Krishna K.] Univ Calif Berkeley, Howard Hughes Med Inst, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Truong, Thuy B.; Niyogi, Krishna K.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Ulm, Roman; Goldschmidt-Clermont, Michel] Univ Geneva, Inst Genet & Genom Geneva, CH-1211 Geneva, Switzerland. RP Ulm, R; Goldschmidt-Clermont, M (reprint author), Univ Geneva, Dept Bot & Plant Biol Sci 3, CH-1211 Geneva, Switzerland.; Ulm, R; Goldschmidt-Clermont, M (reprint author), Univ Geneva, Inst Genet & Genom Geneva, CH-1211 Geneva, Switzerland. EM roman.ulm@unige.ch; michel.goldschmidt-clermont@unige.ch FU Swiss National Science Foundation [31003A_153475, 31003A_146300]; European Research Council under the European Union's Seventh Framework Programme [310539]; University of Geneva; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division [449B]; Gordon and Betty Moore Foundation [GBMF3070] FX We thank Martin Jonikas and the Chlamydomonas stock center for providing the uvr8 mutant; Michael Hippler and Dimitris Petroutsos for the anti-LHCSR3 antibody; Donald Weeks for the anti-tubulin antibody; Sabeeha Merchant for the anti-CF1 antibody; Sylvain Loubery for help with statistical analyses; and Giovanni Finazzi, Michael Hothorn, Dimitris Petroutsos, and Jean-David Rochaix for helpful comments on the manuscript. This work was supported by Swiss National Science Foundation Grants 31003A_153475 (to R.U.) and 31003A_146300 (to M.G.-C.); the European Research Council under the European Union's Seventh Framework Programme (Grant 310539 to R.U.); and the University of Geneva. Construction of the npq4 lhcsr1 mutant was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Field Work Proposal 449B. K.K.N. is an investigator for the Howard Hughes Medical Institute and the Gordon and Betty Moore Foundation (through Grant GBMF3070). NR 50 TC 0 Z9 0 U1 15 U2 15 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 DEC 20 PY 2016 VL 113 IS 51 BP 14864 EP 14869 DI 10.1073/pnas.1607695114 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF0VR UT WOS:000390044900084 PM 27930292 ER PT J AU Lee, KT Yao, Y He, JW Fisher, B Sheng, X Lumb, M Xu, L Anderson, MA Scheiman, D Han, SY Kang, YS Gumus, A Bahabry, RR Lee, JW Paik, U Bronstein, ND Alivisatos, AP Meitl, M Burroughs, S Hussain, MM Lee, JC Nuzzo, RG Rogers, JA AF Lee, Kyu-Tae Yao, Yuan He, Junwen Fisher, Brent Sheng, Xing Lumb, Matthew Xu, Lu Anderson, Mikayla A. Scheiman, David Han, Seungyong Kang, Yongseon Gumus, Abdurrahman Bahabry, Rabab R. Lee, Jung Woo Paik, Ungyu Bronstein, Noah D. Alivisatos, A. Paul Meitl, Matthew Burroughs, Scott Hussain, Muhammad Mustafa Lee, Jeong Chul Nuzzo, Ralph G. Rogers, John A. TI Concentrator photovoltaic module architectures with capabilities for capture and conversion of full global solar radiation SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE photovoltaics; multijunction solar cells; concentration optics; diffuse light capture ID LUMINESCENT WAVE-GUIDES; CPV MODULE; CELLS; EFFICIENCY; DESIGN; PROGRESS; DEVICES; SYSTEM; COST AB Emerging classes of concentrator photovoltaic (CPV) modules reach efficiencies that are far greater than those of even the highest performance flat-plate PV technologies, with architectures that have the potential to provide the lowest cost of energy in locations with high direct normal irradiance (DNI). A disadvantage is their inability to effectively use diffuse sunlight, thereby constraining widespread geographic deployment and limiting performance even under the most favorable DNI conditions. This study introduces a module design that integrates capabilities in flat-plate PV directly with the most sophisticated CPV technologies, for capture of both direct and diffuse sunlight, thereby achieving efficiency in PV conversion of the global solar radiation. Specific examples of this scheme exploit commodity silicon (Si) cells integrated with two different CPV module designs, where they capture light that is not efficiently directed by the concentrator optics onto large-scale arrays of miniature multi-junction (MJ) solar cells that use advanced III-V semiconductor technologies. In this CPV+ scheme ("+" denotes the addition of diffuse collector), the Si and MJ cells operate independently on indirect and direct solar radiation, respectively. On-sun experimental studies of CPV+ modules at latitudes of 35.9886 degrees N (Durham, NC), 40.1125 degrees N (Bondville, IL), and 38.9072 degrees N (Washington, DC) show improvements in absolute module efficiencies of between 1.02% and 8.45% over values obtained using otherwise similar CPV modules, depending on weather conditions. These concepts have the potential to expand the geographic reach and improve the cost-effectiveness of the highest efficiency forms of PV power generation. C1 [Lee, Kyu-Tae; Han, Seungyong; Kang, Yongseon; Lee, Jung Woo; Lee, Jeong Chul; Nuzzo, Ralph G.; Rogers, John A.] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. [Lee, Kyu-Tae; Han, Seungyong; Kang, Yongseon; Lee, Jung Woo; Lee, Jeong Chul; Nuzzo, Ralph G.; Rogers, John A.] Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. [Yao, Yuan; He, Junwen; Xu, Lu; Anderson, Mikayla A.; Nuzzo, Ralph G.; Rogers, John A.] Univ Illinois, Dept Chem, Urbana, IL 61801 USA. [Fisher, Brent; Meitl, Matthew; Burroughs, Scott] Semprius, Durham, NC 27713 USA. [Sheng, Xing] Tsinghua Univ, Dept Elect Engn, Beijing 100084, Peoples R China. [Lumb, Matthew] George Washington Univ, Washington, DC 20037 USA. [Lumb, Matthew; Scheiman, David] US Naval Res Lab, Washington, DC 20375 USA. [Gumus, Abdurrahman; Bahabry, Rabab R.; Hussain, Muhammad Mustafa] King Abdullah Univ Sci & Technol, Elect & Math Sci & Engn Div, Integrated Nanotechnol Lab, Thuwal, Saudi Arabia. [Lee, Jung Woo; Paik, Ungyu] Hanyang Univ, Dept Mat Sci & Engn, Seoul 133791, South Korea. [Lee, Jung Woo; Paik, Ungyu] Hanyang Univ, Dept Energy Engn, Seoul 133791, South Korea. [Bronstein, Noah D.; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci & Engn, 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, Mat Sci Div, Berkeley, CA 94720 USA. RP Lee, JC; Nuzzo, RG; Rogers, JA (reprint author), Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA.; Lee, JC; Nuzzo, RG; Rogers, JA (reprint author), Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA.; Nuzzo, RG; Rogers, JA (reprint author), Univ Illinois, Dept Chem, Urbana, IL 61801 USA. EM jcleegm@illinois.edu; r-nuzzo@illinois.edu; jrogers@illinois.edu RI Sheng, Xing/B-7661-2011; Alivisatos , Paul /N-8863-2015 OI Sheng, Xing/0000-0002-8744-1700; Alivisatos , Paul /0000-0001-6895-9048 FU US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001293]; Advanced Research Projects Agency-Energy, US Department of Energy [DE-AR0000624]; Global Research Laboratory Program through the National Research Foundation of Korea - Ministry of Science [K20704000003TA050000310]; King Abdullah University of Science and Technology Technology Transfer Office [GEN/1/4014-01-01]; National Natural Science Foundation of China [51602172] FX This work is part of the "Light-Material Interactions in Energy Conversion" Energy Frontier Research Center (to K.-T.L., Y.Y., J.H., X.S., L.X., M.A.A., N.D.B., A.P.A., R.G.N., and J.A.R.) funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award DE-SC0001293. The work presented here was funded in part by the Advanced Research Projects Agency-Energy, US Department of Energy, under Award DE-AR0000624. J.W.L. and U.P. are supported by the Global Research Laboratory Program (K20704000003TA050000310) through the National Research Foundation of Korea funded by the Ministry of Science. A.G., R.R.B., and M.M.H. are supported by the King Abdullah University of Science and Technology Technology Transfer Office under Award GEN/1/4014-01-01. X.S. acknowledges support from National Natural Science Foundation of China (Project 51602172). NR 47 TC 1 Z9 1 U1 13 U2 13 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 DEC 20 PY 2016 VL 113 IS 51 BP E8210 EP E8218 DI 10.1073/pnas.1617391113 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF0VR UT WOS:000390044900001 PM 27930331 ER PT J AU Zhu, XH Hitchcock, AP Bazylinski, DA Denes, P Joseph, J Lins, U Marchesini, S Shiu, HW Tyliszczak, T Shapiro, DA AF Zhu, Xiaohui Hitchcock, Adam P. Bazylinski, Dennis A. Denes, Peter Joseph, John Lins, Ulysses Marchesini, Stefano Shiu, Hung-Wei Tyliszczak, Tolek Shapiro, David A. TI Measuring spectroscopy and magnetism of extracted and intracellular magnetosomes using soft X-ray ptychography SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE ptychography; magnetotactic bacteria; biomineralization; STXM; XAS-XMCD ID MAGNETOTACTIC BACTERIA; ELECTRON HOLOGRAPHY; FORCE MICROSCOPY; ZONE PLATES; BIOMINERALIZATION; RESOLUTION; FE; MAGNETORECEPTION; MICROSTRUCTURE; TOMOGRAPHY AB Characterizing the chemistry and magnetism of magnetotactic bacteria (MTB) is an important aspect of understanding the biomineralization mechanism and function of the chains of magnetosomes (Fe3O4 nanoparticles) found in such species. Images and X-ray absorption spectra (XAS) of magnetosomes extracted from, and magnetosomes in, whole Magnetovibrio blakemorei strain MV-1 cells have been recorded using soft X-ray ptychography at the Fe 2p edge. A spatial resolution of 7 nm is demonstrated. Precursor-like and immature magnetosome phases in a whole MV-1 cell were visualized, and their Fe 2p spectra were measured. Based on these results, a model for the pathway of magnetosome biomineralization for MV-1 is proposed. Fe 2p X-ray magnetic circular dichroism (XMCD) spectra have been derived from ptychography image sequences recorded using left and right circular polarization. The shape of the XAS and XMCD signals in the ptychographic absorption spectra of both sample types is identical to the shape and signals measured with conventional bright-field scanning transmission X-ray microscope. A weaker and inverted XMCD signal was observed in the ptychographic phase spectra of the extracted magnetosomes. The XMCD ptychographic phase spectrum of the intracellular magnetosomes differed from the ptychographic phase spectrum of the extracted magnetosomes. These results demonstrate that spectro-ptychography offers a superior means of characterizing the chemical and magnetic properties of MTB at the individual magnetosome level. C1 [Zhu, Xiaohui; Hitchcock, Adam P.] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON L8S 4M1, Canada. [Bazylinski, Dennis A.] Univ Nevada, Sch Life Sci, Las Vegas, NV 89154 USA. [Denes, Peter; Marchesini, Stefano; Shiu, Hung-Wei; Tyliszczak, Tolek; Shapiro, David A.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Joseph, John] Lawrence Berkeley Natl Lab, Engn Div, Berkeley, CA 94720 USA. [Lins, Ulysses] Univ Fed Rio de Janeiro, Inst Microbiol, BR-2194590 Rio De Janeiro, RJ, Brazil. [Shiu, Hung-Wei] Nat Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. RP Hitchcock, AP (reprint author), McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON L8S 4M1, Canada. EM aph@mcmaster.ca FU Canada Foundation for Innovation; Natural Sciences and Engineering Research Council (NSERC); Canadian Institute for Health Research; National Research Council; University of Saskatchewan; NSERC; Canada Research Chairs; Division of Basic Energy Sciences of the US Department of Energy [DE-AC02-05CH11231]; Center for Applied Mathematics for Energy Research Applications; US National Science Foundation [EAR-1423939] FX We thank Dr. Chunpeng Wang (Shanghai Institute of Applied Physics) for his spatial resolution analysis with the power spectral density method. Some scanning transmission X-ray microscope (STXM) results were measured at the STXM on beamline 10ID1 at the Canadian Light Source, which is supported by the Canada Foundation for Innovation, Natural Sciences and Engineering Research Council (NSERC), the Canadian Institute for Health Research, the National Research Council, and University of Saskatchewan. This research was funded by the NSERC and Canada Research Chairs. Most measurements were made at the 5.3.2.1 and 11.0.2 beamlines at the ALS, which is supported by the Division of Basic Energy Sciences of the US Department of Energy under Contract DE-AC02-05CH11231. This work is also partially supported by the Center for Applied Mathematics for Energy Research Applications, which is a partnership between Basic Energy Sciences and Advanced Scientific Computing Research at the US Department of Energy. D.A.B. is supported by US National Science Foundation Grant EAR-1423939. NR 64 TC 0 Z9 0 U1 18 U2 18 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 DEC 20 PY 2016 VL 113 IS 51 BP E8219 EP E8227 DI 10.1073/pnas.1610260114 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF0VR UT WOS:000390044900002 PM 27930297 ER PT J AU Demarteau, M Lipton, R Nicholson, H Shipsey, I AF Demarteau, M. Lipton, R. Nicholson, H. Shipsey, I. TI Particle and nuclear physics instrumentation and its broad connections SO REVIEWS OF MODERN PHYSICS LA English DT Article ID TRACKING DETECTORS; NEUTRON-RADIOGRAPHY; SIMULATION TOOLKIT; PIXEL DETECTORS; TIMEPIX; RECONSTRUCTION; RESOLUTION; CHAMBERS; DESIGN; SYSTEM AB Subatomic physics shares with other basic sciences the need to innovate, invent, and develop tools, techniques, and technologies to carry out its mission to explore the nature of matter, energy, space, and time. In some cases, entire detectors or technologies developed specifically for particle physics research have been adopted by other fields of research or in commercial applications. In most cases, however, the development of new devices and technologies by particle physics for its own research has added value to other fields of research or to applications beneficial to society by integrating them in the existing technologies. Thus, detector research and development has not only advanced the current state of technology for particle physics, but has often advanced research in other fields of science and has underpinned progress in numerous applications in medicine and national security. At the same time particle physics has profited immensely from developments in industry and applied them to great benefit for the use of particle physics detectors. This symbiotic relationship has seen strong mutual benefits with sometimes unexpected far reach. C1 [Demarteau, M.] Argonne Natl Lab, Div High Energy Phys, 9700 South Cass Ave, Argonne, IL 60439 USA. [Lipton, R.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Nicholson, H.] Mt Holyoke Coll, Dept Phys, S Hadley, MA 01075 USA. [Shipsey, I.] Univ Oxford, Dept Phys, Denys Wilkinson Bldg,Keble Rd, Oxford OX1 3RH, England. RP Demarteau, M (reprint author), Argonne Natl Lab, Div High Energy Phys, 9700 South Cass Ave, Argonne, IL 60439 USA. EM demarteau@anl.gov; lipton@fnal.gov; hnichols@mtholyoke.edu; shipsey@physics.ox.ac.uk FU Argonne National Laboratory; Fermi National Accelerator Laboratory; U.S. Department of Energy Office of Science [DE-4122 AC02-06CH11357, DE-AC02-07CH11359]; University of Oxford; Science and Technology Facilities Council of the United Kingdom FX The authors acknowledge the support and assistance of Paul Grannis. We also acknowledge support from the Argonne National Laboratory, the Fermi National Accelerator Laboratory, operated by the U.S. Department of Energy Office of Science under Contracts No. DE-4122 AC02-06CH11357 and No. DE-AC02-07CH11359, respectively, as well as the support from the University of Oxford, and the Science and Technology Facilities Council of the United Kingdom. NR 142 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 0034-6861 EI 1539-0756 J9 REV MOD PHYS JI Rev. Mod. Phys. PD DEC 20 PY 2016 VL 88 IS 4 DI 10.1103/RevModPhys.88.045007 PG 40 WC Physics, Multidisciplinary SC Physics GA EF4MJ UT WOS:000390302900001 ER PT J AU Majdak, P Ossyra, JR Ossyra, JM Cobert, AJ Hofmann, GC Tse, S Panozzo, B Grogan, EL Sorokina, A Rhodes, JS AF Majdak, Petra Ossyra, John R. Ossyra, Jessica M. Cobert, Adam J. Hofmann, Gabrielle C. Tse, Stephen Panozzo, Brent Grogan, Elizabeth L. Sorokina, Anastassia Rhodes, Justin S. TI A new mouse model of ADHD for medication development SO SCIENTIFIC REPORTS LA English DT Article ID ATTENTION-DEFICIT/HYPERACTIVITY-DISORDER; DEFICIT HYPERACTIVITY DISORDER; SPONTANEOUS-ALTERNATION BEHAVIOR; D-AMPHETAMINE; SUSTAINED ATTENTION; INBRED STRAINS; FUNCTIONAL MRI; WISTAR-KYOTO; ANIMAL-MODEL; RAT STRAINS AB ADHD is a major societal problem with increasing incidence and a stagnant track record for treatment advances. A lack of appropriate animal models has partly contributed to the incremental advance of this field. Hence, our goal was to generate a novel mouse model that could be useful for ADHD medication development. We reasoned that hyperactivity is a core feature of ADHD that could easily be bred into a population, but to what extent other hallmark features of ADHD would appear as correlated responses was unknown. Hence, starting from a heterogeneous population, we applied within-family selection over 16 generations to produce a High-Active line, while simultaneously maintaining an unselected line to serve as the Control. We discovered that the High-Active line demonstrated motor impulsivity in two different versions of the Go/No-go test, which was ameliorated with a low dose of amphetamine, and further displayed hypoactivation of the prefrontal cortex and dysregulated cerebellar vermal activation as indexed by c-Fos immunohistochemical staining. We conclude that the High-Active line represents a valid model for the Hyperactive-Impulsive subtype of ADHD and therefore may be used in future studies to advance our understanding of the etiology of ADHD and screen novel compounds for its treatment. C1 [Majdak, Petra; Rhodes, Justin S.] Univ Illinois, Neurosci Program, Chicago, IL 60680 USA. [Majdak, Petra; Tse, Stephen; Panozzo, Brent; Grogan, Elizabeth L.; Sorokina, Anastassia; Rhodes, Justin S.] Univ Illinois, Beckman Inst Adv Sci & Technol, Chicago, IL 60680 USA. [Ossyra, John R.] Univ Tennessee, Oak Ridge Natl Lab, Knoxville, TN USA. [Ossyra, Jessica M.] Univ Tennessee, Coll Engn, Knoxville, TN USA. [Cobert, Adam J.] Univ Calif Davis, Dept Food Sci & Technol, Davis, CA 95616 USA. [Hofmann, Gabrielle C.] Univ Illinois, Coll Vet Med, Chicago, IL 60680 USA. [Rhodes, Justin S.] Univ Illinois, Dept Psychol, Chicago, IL 60680 USA. RP Majdak, P (reprint author), Univ Illinois, Neurosci Program, Chicago, IL 60680 USA.; Majdak, P (reprint author), Univ Illinois, Beckman Inst Adv Sci & Technol, Chicago, IL 60680 USA. EM pmajda2@illinois.edu NR 68 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 DEC 20 PY 2016 VL 6 AR 39472 DI 10.1038/srep39472 PG 18 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE9XU UT WOS:000389980500001 PM 27996970 ER PT J AU Namhata, A Oladyshkin, S Dilmore, RM Zhang, LW Nakles, DV AF Namhata, Argha Oladyshkin, Sergey Dilmore, Robert M. Zhang, Liwei Nakles, David V. TI Probabilistic Assessment of Above Zone Pressure Predictions at a Geologic Carbon Storage Site SO SCIENTIFIC REPORTS LA English DT Article ID GLOBAL SENSITIVITY-ANALYSIS; POLYNOMIAL CHAOS EXPANSION; DRIVEN UNCERTAINTY QUANTIFICATION; REDUCED-ORDER MODELS; CO2-EOR FIELD; RISK ANALYSIS; SEQUESTRATION; DIOXIDE; IMPACTS; LEAKAGE AB Carbon dioxide (CO2) storage into geological formations is regarded as an important mitigation strategy for anthropogenic CO2 emissions to the atmosphere. This study first simulates the leakage of CO2 and brine from a storage reservoir through the caprock. Then, we estimate the resulting pressure changes at the zone overlying the caprock also known as Above Zone Monitoring Interval (AZMI). A data-driven approach of arbitrary Polynomial Chaos (aPC) Expansion is then used to quantify the uncertainty in the above zone pressure prediction based on the uncertainties in different geologic parameters. Finally, a global sensitivity analysis is performed with Sobol indices based on the aPC technique to determine the relative importance of different parameters on pressure prediction. The results indicate that there can be uncertainty in pressure prediction locally around the leakage zones. The degree of such uncertainty in prediction depends on the quality of site specific information available for analysis. The scientific results from this study provide substantial insight that there is a need for site-specific data for efficient predictions of risks associated with storage activities. The presented approach can provide a basis of optimized pressure based monitoring network design at carbon storage sites. C1 [Namhata, Argha; Nakles, David V.] Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15217 USA. [Namhata, Argha; Dilmore, Robert M.; Zhang, Liwei] US DOE, Natl Energy Technol Lab, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA. [Oladyshkin, Sergey] Univ Stuttgart, Dept Stochast Simulat & Safety Res Hydrosyst IWS, Stuttgart, Germany. RP Namhata, A (reprint author), Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15217 USA.; Namhata, A (reprint author), US DOE, Natl Energy Technol Lab, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA. EM anamhata@andrew.cmu.edu FU US Department of Energy's (DOE) Office of Fossil Energy's CCS Program; Department of Civil and Environmental Engineering; Oak Ridge Institute for Science & Education (ORISE); Bertucci fellowship program at Carnegie Mellon University; US Department of Energy's (DOE) Office of Fossil Energy's Crosscutting Research Program FX This work was completed as part of the National Risk Assessment Partnership (NRAP) project. Support for this project came from the US Department of Energy's (DOE) Office of Fossil Energy's CCS and Crosscutting Research Programs, by the Department of Civil and Environmental Engineering and the Bertucci fellowship program at Carnegie Mellon University, and by training fellowship through the Oak Ridge Institute for Science & Education (ORISE). The authors would like to thank Grant Bromhal, Traci Rodosta, Robert Romanosky, M. Kylee Rice, and Steven Seachman of NETL and Mark Ackwiecz and Regis Conrad of US DOE, Fossil Energy for their technical direction and Programmatic guidance; Mitchell Small and Athanasios Karamalidis of Carnegie Mellon University; Seth King and Ernest Lindner of AECOM, Inc. at NETL, and Ya-Mei Yang of NETL/ORISE at NETL for their valuable technical comments. The authors would also like to thank Dr. Haruko Wainwright, Dr. Erika Gasperikova and Dr. Tom Daley of the Lawrence Berkeley National Laboratory for providing valuable technical direction. 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 DEC 20 PY 2016 VL 6 AR 39536 DI 10.1038/srep39536 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE9YD UT WOS:000389981400001 PM 27996043 ER PT J AU Yuan, TY Vazquez, M Goldner, AN Xu, Y Contrucci, R Firestone, MA Olson, MA Fang, L AF Yuan, Tianyu Vazquez, Mariela Goldner, Amanda N. Xu, Yan Contrucci, Rafael Firestone, Millicent A. Olson, Mark A. Fang, Lei TI Versatile Thermochromic Supramolecular Materials Based on Competing Charge Transfer Interactions SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article ID HOST-GUEST CHEMISTRY; TRANSFER COMPLEXES; SYMMETRY-BREAKING; DONOR-ACCEPTOR; DYNAMIC CHIRALITY; PI INTERACTIONS; 2 HOMOPOLYMERS; AMPHIPHILES; ASSEMBLIES; NANOFIBERS AB Stimuli-responsive supramolecular materials are of paramount importance for a broad range of applications. It is essential to impart versatility, sustainability, and scalability into these materials. Herein the authors report the design and synthesis of a new class of thermochromic supramolecular materials, which can easily be processed from water via a reversible sol-gel transition. The supramolecular materials are composed of a bis-bipyridinium acceptor, a pi-electron-rich naphthalene derivative donor, and halogen counterions. Long helical nanofibers can be assembled in water, gelating at room temperature. Inked designs, thin films, and aerogels are solution-processed to exhibit thermochromic behavior based on competing pi -> pi* and n -> pi* charge transfer interactions. By using different pi-electron rich donors, and counterions, the authors demonstrate that both the color observed at room temperature and at high temperatures can be tailored. The results open up the door to develop novel amphiphile-based thermochromes with water processability and a large tunable color palette. C1 [Yuan, Tianyu; Xu, Yan; Olson, Mark A.] Tianjin Univ, Sch Pharmaceut Sci & Technol, Tianjin 300072, Peoples R China. [Yuan, Tianyu; Vazquez, Mariela; Contrucci, Rafael; Fang, Lei] Texas A&M Univ, Dept Chem, 3255 TAMU, College Stn, TX 77840 USA. [Yuan, Tianyu; Fang, Lei] Texas A&M Univ, Mat Sci & Engn Dept, 3003 TAMU, College Stn, TX 77840 USA. [Goldner, Amanda N.; Olson, Mark A.] Texas A&M Univ Corpus Christi, Dept Phys & Environm Sci, 6300 Ocean Dr, Corpus Christi, TX 78412 USA. [Firestone, Millicent A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat, Los Alamos, NM 87545 USA. RP Olson, MA (reprint author), Tianjin Univ, Sch Pharmaceut Sci & Technol, Tianjin 300072, Peoples R China.; Fang, L (reprint author), Texas A&M Univ, Dept Chem, 3255 TAMU, College Stn, TX 77840 USA.; Fang, L (reprint author), Texas A&M Univ, Mat Sci & Engn Dept, 3003 TAMU, College Stn, TX 77840 USA.; Olson, MA (reprint author), Texas A&M Univ Corpus Christi, Dept Phys & Environm Sci, 6300 Ocean Dr, Corpus Christi, TX 78412 USA. EM molson@tju.edu.cn; fang@chem.tamu.edu RI Olson, Mark/C-1083-2008; Yuan, Tianyu/C-8824-2017 OI Olson, Mark/0000-0003-0398-5063; Yuan, Tianyu/0000-0002-6698-5178 FU National Basic Research Program of China [2015CB856500]; Welch Foundation Departmental Grant [BT-0041]; Texas AM University; DOE Office of Basic Energy Sciences; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX This research was supported by the National Basic Research Program of China (2015CB856500), a Welch Foundation Departmental Grant (BT-0041) and start-up funds from Texas A&M University. Use of the Texas A&M University Materials Characterization Facility is acknowledged. This work was performed in part at the Center for Integrated Nanotechnologies (CINT) at Los Alamos National Laboratory (LANL) and funded by the DOE Office of Basic Energy Sciences. LANL 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. NR 70 TC 0 Z9 0 U1 42 U2 42 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 DEC 20 PY 2016 VL 26 IS 47 BP 8604 EP 8612 DI 10.1002/adfm.201603364 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 EF1XK UT WOS:000390118300004 ER PT J AU Hoffmann, M Pesic, M Chatterjee, K Khan, AI Salahuddin, S Slesazeck, S Schroeder, U Mikolajick, T AF Hoffmann, Michael Pesic, Milan Chatterjee, Korok Khan, Asif I. Salahuddin, Sayeef Slesazeck, Stefan Schroeder, Uwe Mikolajick, Thomas TI Direct Observation of Negative Capacitance in Polycrystalline Ferroelectric HfO2 SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article ID NANOSCALE DEVICES; ROOM-TEMPERATURE; HAFNIUM OXIDE; VOLTAGE; FILMS AB To further reduce the power dissipation in nanoscale transistors, the fundamental limit posed by the Boltzmann distribution of electrons has to be overcome. Stabilization of negative capacitance in a ferroelectric gate insulator can be used to achieve this by boosting the transistor gate voltage. Up to now, negative capacitance is only directly observed in polymer and perovskite ferroelectrics, which are incompatible with semiconductor manufacturing. Recently discovered HfO2-based ferroelectrics, on the other hand, are ideally suited for this application because of their high scalability and semiconductor process compatibility. Here, for the first time, a direct measurement of negative capacitance in polycrystalline HfO2-based thin films is reported. Decreasing voltage with increasing charge transients are observed in 18 and 27 nm thin Gd:HfO2 capacitors in series with an external resistor. Furthermore, a multigrain Landau-Khalatnikov model is developed to successfully simulate this transient behavior in polycrystalline ferroelectrics with nucleation limited switching dynamics. Structural requirements for negative capacitance in such materials are discussed. These results demonstrate that negative capacitance effects are not limited to epitaxial ferroelectrics, thus significantly extending the range of potential applications. C1 [Hoffmann, Michael; Pesic, Milan; Salahuddin, Sayeef; Schroeder, Uwe; Mikolajick, Thomas] NaMLab gGmbH, Noethnitzer Str 64, D-01187 Dresden, Germany. [Hoffmann, Michael; Chatterjee, Korok; Khan, Asif I.; Salahuddin, Sayeef] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94270 USA. [Salahuddin, Sayeef] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94270 USA. [Mikolajick, Thomas] Tech Univ Dresden, Chair Nanoelect Mat, D-01069 Dresden, Germany. RP Schroeder, U (reprint author), NaMLab gGmbH, Noethnitzer Str 64, D-01187 Dresden, Germany. EM uwe.schroeder@namlab.com OI Hoffmann, Michael/0000-0001-6493-3457 FU European Fund for Regional Development; Free State of Saxony; University of California, Berkeley FX M.H., M.P., U.S., St.Sl., and T.M. gratefully acknowledge the support by the European Fund for Regional Development and the Free State of Saxony. M.H. also acknowledges a visiting scholar fellowship from the University of California, Berkeley. NR 34 TC 2 Z9 2 U1 50 U2 50 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 DEC 20 PY 2016 VL 26 IS 47 BP 8643 EP 8649 DI 10.1002/adfm.201602869 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 EF1XK UT WOS:000390118300008 ER PT J AU Gelin, M Tretiak, S Prezhdo, O AF Gelin, Maxim Tretiak, Sergei Prezhdo, Oleg TI Quantum Dynamics and Femtosecond Spectroscopy (in honor of Professor Vladimir Y. Chernyak on the occasion of his 60th birthday) Preface SO CHEMICAL PHYSICS LA English DT Editorial Material C1 [Gelin, Maxim] Tech Univ Munich, Dept Chem, Garching, Germany. [Tretiak, Sergei] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. [Prezhdo, Oleg] Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA. RP Gelin, M (reprint author), Tech Univ Munich, Dept Chem, Garching, Germany. RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 NR 0 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 1 EP 2 DI 10.1016/j.chemphys.2016.11.003 PG 2 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700001 ER PT J AU Li, FX Sinitsyn, NA AF Li, Fuxiang Sinitsyn, Nikolai A. TI Dynamic symmetries and quantum nonadiabatic transitions SO CHEMICAL PHYSICS LA English DT Article ID BOW-TIE MODEL; ZENER; INTERFERENCE AB Kramers degeneracy theorem is one of the basic results in quantum mechanics. According to it, the time-reversal symmetry makes each energy level of a half-integer spin system at least doubly degenerate, meaning the absence of transitions or scatterings between degenerate states if the Hamiltonian does not depend on time explicitly. We generalize this result to the case of explicitly time-dependent spin Hamiltonians. We prove that for a spin system with the total spin being a half integer, if its Hamiltonian and the evolution time interval are symmetric under a specifically defined time reversal operation, the scattering amplitude between an arbitrary initial state and its time reversed counterpart is exactly zero. We also discuss applications of this result to the multistate Landau-Zener (LZ) theory. (C) 2016 Elsevier B.V. All rights reserved. C1 [Li, Fuxiang] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Li, Fuxiang; Sinitsyn, Nikolai A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Sinitsyn, NA (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM nsinitsyn@lanl.gov FU National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; LDRD program at LANL FX The work 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. Authors also thank the support from the LDRD program at LANL. NR 26 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 28 EP 33 DI 10.1016/j.chemphys.2016.05.029 PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700005 ER PT J AU Nelson, T Naumov, A Fernandez-Alberti, S Tretiak, S AF Nelson, Tammie Naumov, Artem Fernandez-Alberti, Sebastian Tretiak, Sergei TI Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states SO CHEMICAL PHYSICS LA English DT Article DE Fewest switches surface hopping; NA-ESMD; Excited state limiting; Local kinetic energy; Poly-phenylene vinylene; Poly-phenylene ethynylene ID PROTON-TRANSFER; ENERGY-TRANSFER; CONJUGATED MOLECULES; SIMULATIONS; EXCITATIONS; TRANSITIONS; COUPLINGS; COHERENCE; MODEL AB The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds of atoms and large densities of states is particularly challenging. Nonadiabatic coupling terms (NACTs) represent a significant numerical bottleneck in surface hopping approaches. Rather than using unreliable NACT cutting schemes, here we develop "on-the-fly" state limiting methods to eliminate states that are no longer essential for the non-radiative relaxation dynamics as a trajectory proceeds. We propose a state number criteria and an energy-based state limit. The latter is more physically relevant by requiring a user-imposed energy threshold. For this purpose, we introduce a local kinetic energy gauge by summing contributions from atoms within the spatial localization of the electronic wavefunction to define the energy available for upward hops. The proposed state limiting schemes are implemented within the nonadiabatic excited-state molecular dynamics framework to simulate photoinduced relaxation in poly-phenylene vinylene (PPV) and branched poly-phenylene ethynylene (PPE) oligomers for benchmark evaluation. (C) 2016 Published by Elsevier B.V. C1 [Nelson, Tammie; Tretiak, Sergei] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Naumov, Artem] Skolkovo Inst Sci & Technol, Moscow 143026, Russia. [Fernandez-Alberti, Sebastian] Univ Nacl Quilmes, Roque Saenz Pea 352,B1876BXD, Bernal, Argentina. RP Tretiak, S (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM serg@lanl.gov RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU U.S. Department of Energy through the Los Alamos National Laboratory (LANL) LDRD Program; U.S. Department of Energy [DE-AC52-06NA25396]; Center for Nonlinear Studies (CNLS) at LANL; Center for Integrated Nanotechnology (CINT) at LANL; CONICET; UNQ; ANPCyT [PICT-2010-2375] FX We thank V.Y. Chernyak for many fruitful discussions that helped to develop the NA-ESMD framework. This research used resources provided by the Los Alamos National Laboratory Institutional Computing Program. We acknowledge support of the U.S. Department of Energy through the Los Alamos National Laboratory (LANL) LDRD Program. LANL 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. We also acknowledge support of the Center for Nonlinear Studies (CNLS) and the Center for Integrated Nanotechnology (CINT) at LANL. S.F.A. is supported by CONICET, UNQ, ANPCyT (PICT-2010-2375). NR 39 TC 1 Z9 1 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 84 EP 90 DI 10.1016/j.chemphys.2016.05.017 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700012 ER PT J AU Li, H Wu, C Malinin, SV Tretiak, S Chernyak, VY AF Li, Hao Wu, Chao Malinin, Sergey V. Tretiak, Sergei Chernyak, Vladimir Y. TI Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules SO CHEMICAL PHYSICS LA English DT Article DE Exciton; Scattering; Conjugation; Dendrimers; Electronic excitations; Excited states; Branched structures; ES approach; Scattering phase; Transition dipoles ID ENERGY-LOSS SPECTROSCOPY; ELECTRONIC EXCITATIONS; ORGANIC DENDRIMERS; SOLAR-CELLS; MOLECULES; OLIGOMERS; COHERENCE; POLYMERS; POLARIZABILITIES; DONOR AB The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized "particle in a box" problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible. (C) 2016 Elsevier B.V. All rights reserved. C1 [Li, Hao] Univ Houston, Dept Chem, Houston, TX 77204 USA. [Wu, Chao] Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, Elect Struct Lab, Ctr Microscop Theory & Simulat, Xian 710054, Peoples R China. [Malinin, Sergey V.; Chernyak, Vladimir Y.] Wayne State Univ, Dept Chem, 5101 Cass Ave, Detroit, MI 48202 USA. [Tretiak, Sergei] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Tretiak, Sergei] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Tretiak, Sergei] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. RP Tretiak, S (reprint author), Wayne State Univ, Dept Chem, 5101 Cass Ave, Detroit, MI 48202 USA. EM serg@lanl.gov; chernyak@chem.wayne.edu RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU National Science Foundation [CHE-1111350]; Directed Research and Development Funds at Los Alamos National Laboratory (LANL); Center for Integrated Nanotechnology at Los Alamos National Laboratory (LANL); Center for Nonlinear Studies at Los Alamos National Laboratory (LANL); U.S. Department of Energy [DE-AC52-06NA25396] FX This material is based upon work supported by the National Science Foundation under Grant No. CHE-1111350. We acknowledge support of Directed Research and Development Funds, Center for Integrated Nanotechnology and Center for Nonlinear Studies at Los Alamos National Laboratory (LANL). LANL 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. NR 50 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 124 EP 132 DI 10.1016/j.chemphys.2016.08.033 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700017 ER PT J AU Zhugayevych, A Postupna, O Wang, HL Tretiak, S AF Zhugayevych, Andriy Postupna, Olena Wang, Hsing-Lin Tretiak, Sergei TI Modification of optoelectronic properties of conjugated oligomers due to donor/acceptor functionalization: DFT study SO CHEMICAL PHYSICS LA English DT Article DE Functionalized p-phenylene vinylene; Distyrylbenzene; Molecular descriptor; Push-pull functionalization; Structure-property relationship ID POLARIZABLE CONTINUUM MODEL; 2-PHOTON ABSORPTION; ELECTRONIC-PROPERTIES; EXCITED-STATES; BASIS-SETS; SOLVATION MODELS; CHARGE-TRANSFER; LARGE MOLECULES; DENSITY; CHROMOPHORES AB A comprehensive DFT study of a set of oligo(p-phenylene vinylene) molecules is performed to understand the structural and electronic changes upon functionalization. These changes are rationalized within a model considering frontier molecular orbitals of the p-conjugated system and sigma-bonding orbital by which the functional group is attached to the host molecule. Two simple scalar quantum chemical descriptors are shown to correlate with optoelectronic properties of the functionalized molecule: the electronegativity and the relative electric dipole moment of the smallest pi-closed shell subsystem containing the functional group and the terminal segment of the host molecule (phenyl). Both descriptors correlate linearly with the empirical Hammett sigma(p) constant for a set of 24 functional groups. Comparison with available experimental data on UV-vis absorption and cyclic voltammetry is made. Observed structural changes reflect changes in the electronic density. (C) 2016 Elsevier B.V. All rights reserved. C1 [Zhugayevych, Andriy; Tretiak, Sergei] Skolkovo Inst Sci & Technol, Moscow 143026, Russia. [Postupna, Olena; Wang, Hsing-Lin; Tretiak, Sergei] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Zhugayevych, A (reprint author), Skolkovo Inst Sci & Technol, Moscow 143026, Russia. EM a.zhugayevych@skoltech.ru RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU Directed Research and Development Fund at Los Alamos National Laboratory (LANL) - United States; Center for Integrated Nanotechnology (CINT) at Los Alamos National Laboratory (LANL) - United States; Center for Nonlinear Studies (CNLS) at Los Alamos National Laboratory (LANL) - United States; U.S. Department of Energy [DE-AC52-06NA25396] FX We acknowledge support of Directed Research and Development Fund, Center for Integrated Nanotechnology (CINT) and Center for Nonlinear Studies (CNLS) at Los Alamos National Laboratory (LANL) - United States. LANL 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. NR 74 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 133 EP 143 DI 10.1016/j.chemphys.2016.09.009 PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700018 ER PT J AU Dandu, N Tretiak, S Kilina, S Kilin, D AF Dandu, Naveen Tretiak, Sergei Kilina, Svetlana Kilin, Dmitri TI Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study SO CHEMICAL PHYSICS LA English DT Article DE Arrays of quantum dots; p-n junction; Depletion layer; Drift current; Photovoltaic effect; Co-doping; Intrinsic silicon; Optical properties; Photodiode; Transition density; Charge transfer exciton; Shallow impurity; TDDFT; Exciton formation energy; Bound exciton; 3D solids ID SILICON QUANTUM DOTS; MULTIPLE EXCITON GENERATION; DENSITY-FUNCTIONAL THEORY; OPTICAL-PROPERTIES; AB-INITIO; PHOTOVOLTAIC APPLICATIONS; SURFACE PHOTOVOLTAGE; ELECTRONIC-STRUCTURE; CARBON NANOTUBES; SIZE DEPENDENCE AB Details of charge density distribution at p-n nano interface are analyzed with density functional theory techniques using model system of dimers of doped silicon quantum dots interacting through bond and through space. Spatial distributions of transition densities between the ground and excited states suggest the character of essential electronic excitations, which have a Forster, bound, unbound, or charge transfer character. A redistribution of electronic density from n-impurities to p-impurities results in a ground state polarization and creates an offset of energies of the bands localized on p-doped quantum dot and the bands localized on n-doped quantum dot. Although impurities contribute very few orbitals to the total density, a ground state charge redistribution and polarization are both responsible for the presence of a large number of charge transfer excitations involving solely silicon orbitals. (C) 2016 Elsevier B.V. All rights reserved. C1 [Tretiak, Sergei] Los Alamos Natl Lab, Ctr Nonlinear Studies CNLS, Div Theoret, Los Alamos, NM 57069 USA. [Tretiak, Sergei] Los Alamos Natl Lab, Ctr Integrated Nanotechnol CINT, Los Alamos, NM 57069 USA. [Dandu, Naveen; Kilina, Svetlana; Kilin, Dmitri] NDSU, Dept Chem & Biochem, Fargo, ND 58108 USA. RP Kilin, D (reprint author), NDSU, Dept Chem & Biochem, Fargo, ND 58108 USA. EM Dmitri.Kilin@ndsu.edu RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU NSF [CHE-1413614]; Center for Integrated Nanotechnology (CINT) at Los Alamos National Laboratory (LANL); Center for Nonlinear Studies (CNLS) at Los Alamos National Laboratory (LANL); U.S. Department of Energy [DE-AC52-06NA25396]; U.S. Department of Energy (DOE) [DE-SC008446]; Alfred P. Sloan Research [BR2014-073] FX This research used resources provided by the LANL Institutional Computing Program. D.K. together with S.K. thank NSF grant CHE-1413614 for financial support of methods development. We acknowledge support of Center for Integrated Nanotechnology (CINT) and Center for Nonlinear Studies (CNLS) at Los Alamos National Laboratory (LANL). LANL 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. S.K. acknowledges financial support of the U.S. Department of Energy (DOE) Early Career Research grant DE-SC008446 for the work on nanostructures and the Alfred P. Sloan Research Award BR2014-073 for the work on method justification. D.S.K. thanks Mariah Hoffman for discussions and editorial suggestions. NR 83 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 144 EP 156 DI 10.1016/j.chemphys.2016.09.003 PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700019 ER PT J AU Velizhanin, KA AF Velizhanin, Kirill A. TI Renormalization of optical transition strengths in semiconductor nanoparticles due to band mixing SO CHEMICAL PHYSICS LA English DT Article DE Narrow-gap semiconductors; Quantum dots; Optical transitions; Envelope function formalism; Gauge invariance ID QUANTUM DOTS; NANOCRYSTALS; PBSE AB Unique optical properties of semiconductor nanoparticles (SN) make them very promising in the multitude of applications including lasing, light emission and photovoltaics. In many of these applications it is imperative to understand the physics of interaction of electrons in a SN with external electromagnetic fields on the quantitative level. In particular, the strength of electron-photon coupling determines such important SN parameters as the radiative lifetime and absorption cross section. This strength is often assumed to be fully encoded by the so called Kane momentum matrix element. This parameter, however, pertains to a bulk semiconductor material and, as such, is not sensitive to the quantum confinement effects in SNs. In this work we demonstrate that the quantum confinement, via the so called band mixing, can result in a significant suppression of the strength of electron interaction with electromagnetic field. Within the envelope function formalism we show how this suppression can be described by introducing an effective energy-dependent Kane momentum. Then, the effect of band mixing on the efficiencies of various photoinduced processes can be fully captured by the conventional formulae (e.g., spontaneous emission rate), once the conventional Kane momentum is substituted with the renormalized energy-dependent Kane momentum introduced in here. As an example, we evaluate the energy-dependent Kane momentum for spherical PbSe and PbS SNs (i.e., quantum dots) and show that neglecting band mixing in these systems can result in the overestimation of absorption cross sections and emission rates by a factor of similar to 2. (C) 2016 Elsevier B.V. All rights reserved. C1 [Velizhanin, Kirill A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Velizhanin, KA (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM kirill@lanl.gov RI Velizhanin, Kirill/C-4835-2008 FU Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center - Office of Basic Energy Sciences, Office of Science, US Department of Energy (DOE) FX We are grateful to Nikolay Makarov and Oleksandr Isaienko for useful discussion. K.A.V. was supported by the Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center funded by the Office of Basic Energy Sciences, Office of Science, US Department of Energy (DOE). NR 40 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 165 EP 176 DI 10.1016/j.chemphys.2016.05.019 PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700021 ER PT J AU Roslyak, O Piryatinski, A AF Roslyak, Oleksiy Piryatinski, Andrei TI Effect of periodic potential on exciton states in semiconductor carbon nanotubes SO CHEMICAL PHYSICS LA English DT Article DE Semiconductor single-walled carbon; nanotubes; Surface acoustic waves; Optical properties of excitons; Light absorption; Sonoluminescence ID SURFACE ACOUSTIC-WAVES; QUANTUM DOTS; MODULATION; TRANSPORT AB We develop a theoretical background to treat exciton states in semiconductor single-walled carbon nanotubes (SWCNTs) in the presence of a periodic potential induced by a surface acoustic wave (SAW) propagating along SWCNT. The formalism accounts for the electronic band splitting into the Floquet subbands induced by the Bragg scattering on the SAW potential. Optical transitions between the Floquet states and correlated electron-hole pairs (excitons) are numerically examined. Formation of new van Hove singularities within the edges of Floquet sub-bands and associated transfer of the exciton oscillator strengths resulting in the photoluminescence quenching are predicted. The simulations demonstrate the exciton energy red Stark shift and reduction in the exciton binding energy. Comparison of our results with reported theoretical and experimental studies is provided. (C) 2016 Elsevier B.V. All rights reserved. C1 [Roslyak, Oleksiy] Fordham Univ, Dept Phys & Engn Phys, Bronx, NY 10458 USA. [Piryatinski, Andrei] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Roslyak, O (reprint author), Fordham Univ, Dept Phys & Engn Phys, Bronx, NY 10458 USA.; Piryatinski, A (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM oroslyak@fordham.edu; apiryat@lanl.gov RI Piryatinski, Andrei/B-5543-2009 FU Fordham University; Los Alamos National Laboratory Directed Research and Development (LDRD) Funds FX O.R. acknowledges the support provided by the Fordham University startup funds. AP acknowledges the support provided by Los Alamos National Laboratory Directed Research and Development (LDRD) Funds. NR 30 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 177 EP 183 DI 10.1016/j.chemphys.2016.05.025 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700022 ER PT J AU Huang, SP Balasanthiran, C Tretiak, S Hoefelmeyer, JD Kilina, SV Kilin, DS AF Huang, Shuping Balasanthiran, Choumini Tretiak, Sergei Hoefelmeyer, James D. Kilina, Svetlana V. Kilin, Dmitri S. TI Dynamics of charge at water-to-semiconductor interface: Case study of wet [001] anatase TiO2 nanowire SO CHEMICAL PHYSICS LA English DT Article DE TiO2 nanowire; Water splitting; Absorption spectrum; Photoluminescence; Nonadiabatic excited state dynamics; Multilevel Redfield theory; Energy-gap law ID NONADIABATIC MOLECULAR-DYNAMICS; ULTRAFAST ELECTRON INJECTION; MULTILEVEL REDFIELD THEORY; INITIO TIME-DOMAIN; PBSE QUANTUM-DOT; CARRIER DYNAMICS; LIGHT-ABSORPTION; BUILDING-BLOCKS; SENSITIZED TIO2; SOLAR-CELLS AB The behavior of water molecules on the surfaces of the TiO2 nanowire grown in [001] direction has been investigated by combining theoretical calculations and experiments. Calculated UV-visible absorption spectra reproduce the main features of the experimental spectra. Computations predict that a photoexcitation followed by a sequence of relaxation events results in photoluminescence across the gap. TiO2 nanowires in vacuum and aqueous environment exhibit different dynamics of photo-excited charge carriers. In water, computed relaxation of electrons (holes) is approximately 2 (4) times faster compared with vacuum environment. Faster relaxation of holes vs. electrons and specific spatial localization of holes result to formation of long lived charge transfer excitation with positive charge at the surface of the nanowire. Comparison of relaxation process in TiO2/water interfaces focusing on different surfaces and nanostructures has potential in identifying structural characteristics of TiO2 materials important for efficient photo-electrochemical water splitting. (C) 2016 Elsevier B.V. All rights reserved. C1 [Huang, Shuping; Balasanthiran, Choumini; Hoefelmeyer, James D.; Kilin, Dmitri S.] Univ South Dakota, Dept Chem, Vermillion, SD USA. [Tretiak, Sergei] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Kilina, Svetlana V.; Kilin, Dmitri S.] NDSU, Dept Chem & Biochem, Fargo, ND 58108 USA. [Huang, Shuping] Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China. [Huang, Shuping] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA. RP Kilin, DS (reprint author), North Dakota State Univ, Dept Chem & Biochem, Fargo, ND 58105 USA. EM Dmitri.Kilin@usd.edu RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU National Science Foundation of the United States [CHE-1413614, ACI-1440681, CHE-0840507, CHE-0722632, EPS-0903804, EPS-0554609]; United States Department of Energy (DOE) BES - Chemical Sciences [DE-FG02-08ER64624, DE-EE0000270]; NERSC [DE-AC02-05CH11231, 86898, 89959]; Center for Integrated Nanotechnology (CINT) at Los Alamos National Laboratory (LANL); Center for Nonlinear Studies (CNLS) at Los Alamos National Laboratory (LANL); National Nuclear Security Administration of the US Department of Energy [DE-AC52-06NA25396]; U.S. Department of Energy (DOE) Early Career Research grant [DE-SC008446] FX This research was supported by National Science Foundation of the United States (CHE-1413614, ACI-1440681, CHE-0840507, CHE-0722632, EPS-0903804, EPS-0554609), and United States Department of Energy (DOE) (DE-FG02-08ER64624 and DE-EE0000270) BES - Chemical Sciences, NERSC Contract No. DE-AC02-05CH11231, allocation Awards 86898, and 89959 "Computational Modeling of Photo-catalysis and Photoinduced Charge Transfer Dynamics on Surfaces", and computational resources of USD High Performance Computing facilities operated by Douglas Jennewein. SPH and DSK thank Peter Deak for discussions on problematic of TiO2 NWs. DK thanks Talgat Inerbaev, Oleg Prezhdo, David Micha, for inspiring discussions on nonadiabatic dynamics. We also acknowledge support of Center for Integrated Nanotechnology (CINT) and Center for Nonlinear Studies (CNLS) at Los Alamos National Laboratory (LANL). LANL is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the US Department of Energy under contract DE-AC52-06NA25396. S.K. acknowledges financial support of the U.S. Department of Energy (DOE) Early Career Research grant DE-SC008446. NR 87 TC 1 Z9 1 U1 19 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 184 EP 190 DI 10.1016/j.chemphys.2016.08.002 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700023 ER PT J AU Kuo, CY Liu, YH Yarotski, D Li, H Xu, P Yen, HJ Tretiak, S Wang, HL AF Kuo, Cheng-Yu Liu, Yinghao Yarotski, Dmitry Li, Hao Xu, Ping Yen, Hung-Ju Tretiak, Sergei Wang, Hsing-Lin TI Synthesis, electrochemistry, STM investigation of oligothiophene self-assemblies with superior structural order and electronic properties SO CHEMICAL PHYSICS LA English DT Article DE Oligothiophene; Self-assembly; Spectroscopy; Structural order; TDDFT ID SINGLE-MOLECULE SPECTROSCOPY; THIN-FILM TRANSISTORS; POLARIZATION PROPAGATOR; OPTICAL-PROPERTIES; ORGANIC OLIGOMERS; MATERIALS DESIGN; ENERGY-TRANSFER; POLYTHIOPHENES; DEPENDENCE; TRANSPORT AB Three oligothiophene (terthiophene, tetrathiophene and pentathiophene) derivatives are synthesized and their monolayer self-assemblies on gold (Au) are prepared via Au-S covalent bond. Our UV-Vis experimental characterization of solution reveals the dependence of the optical properties on the conjugation length of the oligothiophenes, which compares well with Time-Dependent Density Functional Theory (TDDFT) simulations of spectra of individual chromophores. Photoluminescent spectra of thin films show pronounced red shifts compared to that of solutions, suggesting strong inter-oligomer interactions. The comparative studies of cyclic voltammograms of tetrathiophene from solution, cast film and self-assembled monolayer (SAM) indicate presence of one, two, and three oxidized species in these samples, respectively, suggesting a very strong electronic coupling between tetrathiophene molecules in the SAM. Scanning tunneling microscopy (STM) imaging of SAMs of the tetrathiophene on an atomically flat Au surface exhibits formation of monolayer assemblies with molecular order, and the molecular packing appears to show an overlay of oligothiophene molecules on top of another one. In contrast, the trimer and pentamer images show only aggregated species lacking long-range order on the molecular level. Such trends in going from disordered-ordered-disordered monolayer assemblies are mainly due to a delicate balance between inter-chromophore p-p couplings, hydrophobic interaction and the propensity to form Au-S covalent bond. Such hypothesis has been validated by our computational results suggesting different interaction patterns of oligothiophenes with odd numbered and even numbered thiophene repeat units placed in a dimer configuration. Observed correlations between oligomer geometry and structural order of monolayer assembly elucidate important structure-property relationships and have implications for these molecular structures in organic optoelectronic devices and energy devices. (C) 2016 Published by Elsevier B.V. C1 [Kuo, Cheng-Yu; Xu, Ping; Yen, Hung-Ju; Wang, Hsing-Lin] Los Alamos Natl Lab, Div Chem, C PCS, Los Alamos, NM 87545 USA. [Liu, Yinghao; Yarotski, Dmitry] Los Alamos Natl Lab, Mat Phys & Applicat Div, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Li, Hao; Tretiak, Sergei] Los Alamos Natl Lab, Div Theory, Los Alamos, NM 87545 USA. RP Wang, HL (reprint author), Los Alamos Natl Lab, Div Chem, C PCS, Los Alamos, NM 87545 USA.; Tretiak, S (reprint author), Los Alamos Natl Lab, Div Theory, Los Alamos, NM 87545 USA. EM serg@lanl.gov; hwang@lanl.gov RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU Los Alamos National Laboratory (LANL) Directed Research and Development program; National Nuclear Security Administration of the U.S. DOE [DE-AC52-06NA25396] FX This work was performed in part at the Center for Integrated Nanotechnologies, a U.S. Department of Energy, Office of Basic Energy Sciences (DOE BES) user facility, and funded by the Los Alamos National Laboratory (LANL) Directed Research and Development program. The authors also acknowledge the LANL Institutional Computing (IC) Program for providing computational resources. LANL 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 56 TC 0 Z9 0 U1 14 U2 14 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0301-0104 EI 1873-4421 J9 CHEM PHYS JI Chem. Phys. PD DEC 20 PY 2016 VL 481 BP 191 EP 197 DI 10.1016/j.chemphys.2016.05.015 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EE4QM UT WOS:000389589700024 ER PT J AU Rameau, JD Freutel, S Kemper, AF Sentef, MA Freericks, JK Avigo, I Ligges, M Rettig, L Yoshida, Y Eisaki, H Schneeloch, J Zhong, RD Xu, ZJ Gu, GD Johnson, PD Bovensiepen, U AF Rameau, J. D. Freutel, S. Kemper, A. F. Sentef, M. A. Freericks, J. K. Avigo, I. Ligges, M. Rettig, L. Yoshida, Y. Eisaki, H. Schneeloch, J. Zhong, R. D. Xu, Z. J. Gu, G. D. Johnson, P. D. Bovensiepen, U. TI Energy dissipation from a correlated system driven out of equilibrium SO NATURE COMMUNICATIONS LA English DT Article ID ANGLE-RESOLVED PHOTOEMISSION; ELECTRONS; DYNAMICS; METALS; SUPERCONDUCTORS; SPECTROSCOPY; RELAXATION; SURFACES AB In complex materials various interactions have important roles in determining electronic properties. Angle-resolved photoelectron spectroscopy (ARPES) is used to study these processes by resolving the complex single-particle self-energy and quantifying how quantum interactions modify bare electronic states. However, ambiguities in the measurement of the real part of the self-energy and an intrinsic inability to disentangle various contributions to the imaginary part of the self-energy can leave the implications of such measurements open to debate. Here we employ a combined theoretical and experimental treatment of femtosecond time-resolved ARPES (tr-ARPES) show how population dynamics measured using tr-ARPES can be used to separate electron-boson interactions from electron-electron interactions. We demonstrate a quantitative analysis of a well-defined electron-boson interaction in the unoccupied spectrum of the cuprate Bi2Sr2CaCu2O8+x characterized by an excited population decay time that maps directly to a discrete component of the equilibrium self-energy not readily isolated by static ARPES experiments. C1 [Rameau, J. D.; Schneeloch, J.; Zhong, R. D.; Xu, Z. J.; Gu, G. D.; Johnson, P. D.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, 734 Brookhaven Ave, Upton, NY 11973 USA. [Freutel, S.; Avigo, I.; Ligges, M.; Rettig, L.; Bovensiepen, U.] Univ Duisburg Essen, Fac Phys, Lotharstr 1, D-47057 Duisburg, Germany. [Freutel, S.; Avigo, I.; Ligges, M.; Rettig, L.; Bovensiepen, U.] Univ Duisburg Essen, Ctr Nanointegrat Duisburg Essen Cenide, Lotharstr 1, D-47057 Duisburg, Germany. [Kemper, A. F.] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Kemper, A. F.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Sentef, M. A.] Univ Bonn, HISKP, D-53115 Bonn, Germany. [Sentef, M. A.] Max Planck Inst Struct & Dynam Matter, Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany. [Freericks, J. K.] Georgetown Univ, Dept Phys, Washington, DC 20057 USA. [Yoshida, Y.; Eisaki, H.] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058568, Japan. [Rettig, L.] Max Planck Gesell, Fritz Haber Inst, Faradayweg 4-6, D-14195 Berlin, Germany. RP Rameau, JD (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, 734 Brookhaven Ave, Upton, NY 11973 USA.; Kemper, AF (reprint author), North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA.; Kemper, AF (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM jrameau@bnl.gov; akemper@ncsu.edu RI Zhong, Ruidan/D-5296-2013; Bovensiepen, Uwe/E-7435-2017; xu, zhijun/A-3264-2013 OI Zhong, Ruidan/0000-0003-1652-9454; Bovensiepen, Uwe/0000-0002-1506-4491; xu, zhijun/0000-0001-7486-2015 FU Center for Emergent Superconductivity; Energy Frontier Research Center; US Department of Energy [DE-2009-BNL-PM015]; National Science Foundation [PHYS-1066293]; Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under US Department of Energy [DE-AC02-05CH11231]; Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (DMSE) [DE-FG02-08ER46542]; McDevitt bequest at Georgetown; Deutsche Forschungsgemeinschaft (DFG) through the Emmy Noether program; Department of Energy, Office of Science [DE-AC02-05CH11231]; Deutsche Forschungsgemeinschaft [SFB 616, SPP 1458]; Mercator Research Center Ruhr [PR-2011-0003]; European Union [280555] FX Work at Brookhaven National Laboratory was supported by the Center for Emergent Superconductivity, an Energy Frontier Research Center, headquartered at Brookhaven National Laboratory and funded by the US Department of Energy, under Contract No. DE-2009-BNL-PM015. This work was supported, in part by National Science Foundation Grant No. PHYS-1066293 and the hospitality of the Aspen Center for Physics. A.F.K. was supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under US Department of Energy Contract No. DE-AC02-05CH11231. J.K.F. was supported by the Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (DMSE) under Contract No. DE-FG02-08ER46542, and by the McDevitt bequest at Georgetown. M.A.S. received further support from the Deutsche Forschungsgemeinschaft (DFG) through the Emmy Noether program. Computational resources were provided by the National Energy Research Scientific Computing Center supported by the Department of Energy, Office of Science, under Contract No. DE-AC02-05CH11231. We acknowledge further funding from the Deutsche Forschungsgemeinschaft through SFB 616 and SPP 1458, from the Mercator Research Center Ruhr through Grant No. PR-2011-0003 and from the European Union within the seventh Framework Program under Grant No. 280555 (GO FAST). NR 41 TC 0 Z9 0 U1 28 U2 28 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC 20 PY 2016 VL 7 AR 13761 DI 10.1038/ncomms13761 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF0YQ UT WOS:000390052600001 PM 27996009 ER PT J AU Loftis, JD Abdel-Fattah, TM AF Loftis, Jon Derek Abdel-Fattah, Tarek M. TI Nanoscale electropolishing of high-purity silver with a deep eutectic solvent SO COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS LA English DT Article DE Electrochemical polishing; Ionic liquid; Ag AB Samples of high-purity (>99.9% composition) silver metal were used in electropolishing treatments with an acid-free ionic liquid deep eutectic solvent prepared from quaternary ammonium salts as an eco-friendly electrochemical polishing solution. Linear sweep voltammetry tests were utilized to determine the optimum conditions for electrochemical polishing, which exposed that relatively stable electropolishing for pure silver metals can achieved at 3.75 V with a current density of 0.064 A/cm(2). Atomic force microscopy was used for surface morphology comparisons while summarizing electrochemical polishing efficiency by providing root mean square roughness averages before and after electrochemical polishing to reveal an average decrease of 150.433 nm in RMS surface roughness, resulting in a surface eight times smoother than the original unpolished silver specimens. Digital microscopy provided an overall observation of the material interface between the treated and unpolished regions, and indicated that the high and electrical conductivity in silver specimens at conditions above steady state current densities could result in vigorous pitting on the silver anode surface, and result in a less smooth surface. (C) 2016 Elsevier B.V. All rights reserved. C1 [Abdel-Fattah, Tarek M.] Christopher Newport Univ, Appl Res Ctr, Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. Christopher Newport Univ, Dept Mol Biol & Chem, Newport News, VA 23606 USA. RP Abdel-Fattah, TM (reprint author), Christopher Newport Univ, Appl Res Ctr, Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. EM fattah@cnu.edu NR 25 TC 0 Z9 0 U1 10 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-7757 EI 1873-4359 J9 COLLOID SURFACE A JI Colloid Surf. A-Physicochem. Eng. Asp. PD DEC 20 PY 2016 VL 511 BP 113 EP 119 DI 10.1016/j.colsurfa.2016.09.013 PG 7 WC Chemistry, Physical SC Chemistry GA ED0QM UT WOS:000388547000013 ER PT J AU Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Asilar, E Bergauer, T Brandstetter, J Brondolin, E Dragicevic, M Ero, J Flechl, M Friedl, M Fruhwirth, R Ghete, VM Hartl, C Hormann, N Hrubec, J Jeitler, M Konig, A Krammer, M Kratschmer, I Liko, D Matsushita, T Mikulec, I Rabady, D Rad, N Rahbaran, B Rohringer, H Schieck, J Schofbeck, R Strauss, J Treberer-Treberspurg, W Waltenberger, W Wulz, CE Mossolov, V Shumeiko, N Gonzalez, JS Alderweireldt, S Cornelis, T De Wolf, EA Janssen, X Knutsson, A Lauwers, J Luyckx, S De Klundert, MV Van Haevermaet, H Van Mechelen, P Van Remortel, N Van Spilbeeck, A Abu Zeid, S Blekman, F D'Hondt, J Daci, N De Bruyn, I Deroover, K Heracleous, N Keaveney, J Lowette, S Moortgat, S Moreels, L Olbrechts, A Python, Q Strom, D Tavernier, S Van Doninck, W Van Mulders, P Van Onsem, GP Van Parijs, I Barria, P Brun, H Caillol, C Clerbaux, B De Lentdecker, G Fasanella, G Favart, L Goldouzian, R Grebenyuk, A Karapostoli, G Lenzi, T Leonard, A Maerschalk, T Marinov, A Pernie, L Randle-Conde, A Seva, T Vander Velde, C Vanlaer, P Yonamine, R Zenoni, F Zhang, F Beernaert, K Benucci, L Cimmino, A Crucy, S Dobur, D Fagot, A Garcia, G Gul, M Mccartin, J Rios, AAO Poyraz, D Ryckbosch, D Salva, S Sigamani, M Tytgat, M Van Driessche, W Yazgan, E Zaganidis, N Basegmez, S Beluffi, C Bondu, O Brochet, S Bruno, G Caudron, A Ceard, L De Visscher, S Delaere, C Delcourt, M Favart, D Forthomme, L Giammanco, A Jafari, A Jez, P Komm, M Lemaitre, V Mertens, A Musich, M Nuttens, C Perrini, L Piotrzkowski, K Popov, A Quertenmont, L Selvaggi, M Marono, MV Beliy, N Hammad, GH Alda, WL Alves, FL Alves, GA Brito, L Martins, MC Hamer, M Hensel, C Moraes, A Pol, ME Teles, PR Das Chagas, EBB Carvalho, W Chinellato, J Custodio, A Da Costa, EM Damiao, DD Martins, CD De Souza, SF Guativa, LMH Malbouisson, H Figueiredo, DM Herrera, CM Mundim, L Nogima, H Da Silva, WLP Santoro, A Sznajder, A Manganote, EJT Pereira, AV Ahuja, S Bernardes, CA Santos, AD Dogra, S Tomei, TRFP Gregores, EM Mercadante, PG Moon, CS Novaes, SF Padula, SS Abad, DR Vargas, JCR Aleksandrov, A Hadjiiska, R Iaydjiev, P Rodozov, M Stoykova, S Sultanov, G Vutova, M Dimitrov, A Glushkov, I Litov, L Pavlov, B Petkov, P Fang, W Ahmad, M Bian, JG Chen, GM Chen, HS Chen, M Cheng, T Du, R Jiang, CH Leggat, D Plestina, R Romeo, F Shaheen, SM Spiezia, A Tao, J Wang, C Wang, Z Zhang, H Asawatangtrakuldee, C Ban, Y Li, Q Liu, S Mao, Y Qian, SJ Wang, D Xu, Z Avila, C Cabrera, A Sierra, LFC Florez, C Gomez, JP Moreno, BG Sanabria, JC Godinovic, N Lelas, D Puljak, I Cipriano, PMR Antunovic, Z Kovac, M Brigljevic, V Kadija, K Luetic, J Micanovic, S Sudic, L Attikis, A Mavromanolakis, G Mousa, J Nicolaou, C Ptochos, F Razis, PA Rykaczewski, H Finger, M Finger, M Awad, A El-Khateeb, E Elgammal, S Mohamed, A Calpas, B Kadastik, M Murumaa, M Raidal, M 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CA CMS Collaboration TI Search for dark matter particles in proton-proton collisions at root 8 = TeV using the razor variables SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Hadron-Hadron scattering (experiments); Supersymmetry ID CRESST-II DETECTOR; MODEL; EXTENSION; NEUTRINO; GALAXIES; CLUSTERS; LHC AB A search for dark matter particles directly produced in proton-proton collisions recorded by the CMS experiment at the LHC is presented. The data correspond to an integrated luminosity of 18.8 fb(-1), at a center-of-mass energy of 8 TeV. The event selection requires at least two jets and no isolated leptons. The razor variables are used to quantify the transverse momentum balance in the jet momenta. The study is performed separately for events with and without jets originating from b quarks. The observed yields are consistent with the expected backgrounds and, depending on the nature of the production mechanism, dark matter production at the LHC is excluded at 90% confidence level for a mediator mass scale I > below 1 TeV. The use of razor variables yields results that complement those previously published. C1 [Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.] Yerevan Phys Inst, Yerevan, Armenia. [Adam, W.; Asilar, E.; Bergauer, T.; Brandstetter, J.; Brondolin, E.; Dragicevic, M.; Eroe, J.; Flechl, M.; Friedl, M.; Fruehwirth, R.; Ghete, V. M.; Hartl, C.; Hoermann, N.; Hrubec, J.; Jeitler, M.; Koenig, A.; Krammer, M.; Kraetschmer, I.; Liko, D.; Matsushita, T.; Mikulec, I.; Rabady, D.; Rad, N.; Rahbaran, B.; Rohringer, H.; Schieck, J.; Schoefbeck, R.; Strauss, J.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C. -E.; Blobel, V.; Bhatnagar, V.] OeAW, Inst Hochenergiephys, Vienna, Austria. [Mossolov, V.; Shumeiko, N.; Gonzalez, J. 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[Aziz, T.; Banerjee, S.; Bhowmik, S.; Chatterjee, R. M.; Dewanjee, R. K.; Dugad, S.; Ganguly, S.; Ghosh, S.; Guchait, M.; Gurtu, A.; Jain, Sa; Kole, G.; Kumar, S.; Mahakud, B.; Maity, M.; Majumder, G.; Mazumdar, K.; Mitra, S.; Mohanty, G. B.; Parida, B.; Sarkar, T.; Sur, N.; Sutar, B.; Wickramage, N.] Tata Inst Fundamental Res, Bombay, Maharashtra, India. [Chauhan, S.; Dube, S.; Kapoor, A.; Kothekar, K.; Rane, A.; Sharma, S.] Indian Inst Sci Educ & Res, Pune, Maharashtra, India. [Bakhshiansohi, H.; Behnamian, H.; Etesami, S. M.; Fahim, A.; Khakzad, M.; Najafabadi, M. Mohammadi; Naseri, M.; Mehdiabadi, S. Paktinat; Hosseinabadi, F. Rezaei; Safarzadeh, B.; Zeinali, M.] Inst Res Fundamental Sci IPM, Tehran, Iran. [Felcini, M.; Grunewald, M.] Univ Coll Dublin, Dublin, Ireland. [Abbrescia, M.; Calabria, C.; Caputo, C.; Colaleo, A.; Creanza, D.; Cristella, L.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Ranieri, A.; Selvaggi, G.; Silvestris, L.; Venditti, R.] Ist Nazl Fis Nucl, Sez Bari, Bari, Italy. [Abbrescia, M.; Calabria, C.; Caputo, C.; Cristella, L.; De Palma, M.; Miniello, G.; Nuzzo, S.; Pompili, A.; Radogna, R.; Selvaggi, G.; Venditti, R.] Univ Bari, Bari, Italy. [Creanza, D.; De Filippis, N.; Iaselli, G.; Maggi, G.; My, S.; Pugliese, G.] Politecn Bari, Bari, Italy. [Abbiendi, G.; Battilana, C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.] Ist Nazl Fis Nucl, Sez Bologna, Bologna, Italy. [Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Fanfani, A.; Fasanella, D.; Guiducci, L.; Navarria, F. L.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.] Univ Bologna, Bologna, Italy. [Chiorboli, M.; Costa, S.; Di Mattia, A.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.] Ist Nazl Fis Nucl, Sez Catania, Catania, Italy. [Cappello, G.; Chiorboli, M.; Costa, S.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.] Univ Catania, Catania, Italy. [Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Viliani, L.] Ist Nazl Fis Nucl, Sez Firenze, Florence, Italy. [Ciulli, V.; D'Alessandro, R.; Focardi, E.; Gori, V.; Lenzi, P.; Viliani, L.] Univ Florence, Florence, Italy. [Fabbri, F.; Benussi, L.; Bianco, S.; Piccolo, D.; Primavera, F.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Calvelli, V.; Ferro, F.; Lo Vetere, M.; Monge, M. R.; Robutti, E.; Tosi, S.] Ist Nazl Fis Nucl, Sez Genova, Genoa, Italy. [Calvelli, V.; Lo Vetere, M.; Monge, M. R.; Tosi, S.] Univ Genoa, Genoa, Italy. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Manzoni, R. A.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; de Fatis, T. Tabarelli] Ist Nazl Fis Nucl, Sez Milano Bicocca, Milan, Italy. [Dinardo, M. E.; Fiorendi, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Manzoni, R. A.; Marzocchi, B.; Paganoni, M.; Ragazzi, S.; de Fatis, T. Tabarelli] Univ Milano Bicocca, Milan, Italy. [Buontempo, S.; Cavallo, N.; Di Guida, S.; Esposito, M.; Fabozzi, F.; Iorio, A. O. M.; Lanza, G.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Sciacca, C.; Thyssen, F.] Ist Nazl Fis Nucl, Sez Napoli, Naples, Italy. [Esposito, M.; Iorio, A. O. M.; Sciacca, C.] Univ Naples Federico II, Naples, Italy. [Cavallo, N.; Fabozzi, F.] Univ Basilicata, Potenza, Italy. [Di Guida, S.; Meola, S.] Univ G Marconi, Rome, Italy. [Azzi, P.; Bacchetta, N.; Benato, L.; Bisello, D.; Boletti, A.; Checchia, P.; Dall'Osso, M.; Gasparini, F.; Gozzelino, A.; Margoni, M.; Meneguzzo, A. T.; Montecassiano, F.; Passaseo, M.; Pazzini, J.; Pegoraro, M.; Pozzobon, N.; Simonetto, F.; Torassa, E.; Tosi, M.; Zanetti, M.; Zucchetta, A.; Zumerle, G.] Ist Nazl Fis Nucl, Sez Padova, Padua, Italy. [Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; Dall'Osso, M.; Gasparini, F.; Gasparini, U.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Tosi, M.; Zotto, P.; Zucchetta, A.; Zumerle, G.] Univ Padua, Padua, Italy. Univ Trento, Trento, Italy. [Braghieri, A.; Magnani, A.; Montagna, P.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vai, I.; Vitulo, P.] Ist Nazl Fis Nucl, Sez Pavia, Pavia, Italy. [Magnani, A.; Montagna, P.; Ratti, S. P.; Riccardi, C.; Vai, I.; Vitulo, P.] Univ Pavia, Pavia, Italy. [Solestizi, L. Alunni; Bilei, G. M.; Ciangottini, D.; Fano, L.; Lariccia, P.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.] Ist Nazl Fis Nucl, Sez Perugia, Perugia, Italy. [Solestizi, L. Alunni; Ciangottini, D.; Fano, L.; Lariccia, P.; Mantovani, G.; Santocchia, A.] Univ Perugia, Perugia, Italy. [Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fedi, G.; Foa, L.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.] Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. [Martini, L.; Messineo, A.; Rizzi, A.; Tonelli, G.] Univ Pisa, Pisa, Italy. [Donato, S.; Foa, L.; Ligabue, F.] Scuola Normale Super Pisa, Pisa, Italy. [Barone, L.; Cavallari, F.; D'imperio, G.; Del Re, D.; Diemoz, M.; Gelli, S.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Organtini, G.; Paramatti, R.; Preiato, F.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.] Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. [Martini, L.; Messineo, A.; Rizzi, A.; Tonelli, G.] Univ Roma, Rome, Italy. [Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bellan, R.; Biino, C.; Cartiglia, N.; Costa, M.; Covarelli, R.; Degano, A.; Demaria, N.; Finco, L.; Kiani, B.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.] Ist Nazl Fis Nucl, Sez Torino, Turin, Italy. [Amapane, N.; Argiro, S.; Bellan, R.; Costa, M.; Covarelli, R.; Degano, A.; Finco, L.; Kiani, B.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Ruspa, M.; Solano, A.; Staiano, A.] Univ Turin, Turin, Italy. [Arcidiacono, R.; Arneodo, M.; Sacchi, R.] Univ Piemonte Orientale, Novara, Italy. [Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; La Licata, C.; Schizzi, A.; Zanetti, A.] Ist Nazl Fis Nucl, Sez Trieste, Trieste, Italy. [Riccardi, C.; Candelise, V.; La Licata, C.; Schizzi, A.] Univ Trieste, Trieste, Italy. [Kropivnitskaya, A.; Nam, S. K.] Kangwon Natl Univ, Chunchon, South Korea. [Kim, D. H.; Kim, G. N.; Kim, M. S.; Kong, D. J.; Lee, S.; Lee, S. W.; Oh, Y. D.; Sakharov, A.; Son, D. C.; Kamon, T.] Kyungpook Natl Univ, Daegu, South Korea. [Cifuentes, J. A. Brochero; Kim, H.; Kim, T. J.] Chonbuk Natl Univ, Jeonju, South Korea. [Song, S.] Chonnam Natl Univ, Inst Universe & Elementary Particles, Kwangju, South Korea. [Cho, S.; Choi, S.; Go, Y.; Gyun, D.; Hong, B.; Kim, H.; Kim, Y.; Lee, B.; Lee, K.; Lee, K. S.; Lee, S.; Lim, J.; Park, S. K.; Roh, Y.] Korea Univ, Seoul, South Korea. [Yoo, H. D.] Seoul Natl Univ, Seoul, South Korea. [Choi, M.; Kim, H.; Kim, J. H.; Lee, J. S. H.; Park, I. C.; Ryu, G.; Ryu, M. S.] Univ Seoul, Seoul, South Korea. [Choi, Y.; Goh, J.; Kim, D.; Kwon, E.; Lee, J.; Yu, I.] Sungkyunkwan Univ, Suwon, South Korea. [Dudenas, V.; Juodagalvis, A.; Vaitkus, J.] Vilnius Univ, Vilnius, Lithuania. [Ahmed, I.; Ibrahim, Z. A.; Komaragiri, J. R.; Ali, M. A. B. Md; Idris, F. Mohamad; Abdullah, W. A. T. Wan; Yusli, M. N.; Zolkapli, Z.] Univ Malaya, Natl Ctr Particle Phys, Kuala Lumpur, Malaysia. [Casimiro Linares, E.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-De La Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Mejia Guisao, J.; Sanchez-Hernandez, A.] IPN, Ctr Invest Estudios & Avanzados, Mexico City, DF, Mexico. [Carrillo Moreno, S.; Vazquez Valencia, F.] Univ Iberoamer, Mexico City, DF, Mexico. [Pedraza, I.; Ibarguen, H. A. Salazar] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Pineda, A. Morelos] Univ Autonoma San Luis Potosi, San Luis Potosi, Mexico. [Krofcheck, D.] Univ Auckland, Auckland, New Zealand. [Butler, P. H.] Univ Canterbury, Christchurch, New Zealand. [Ahmad, A.; Ahmad, M.; Hassan, Q.; Hoorani, H. R.; Khan, W. A.; Khurshid, T.; Shoaib, M.; Waqas, M.] Quaid I Azam Univ, Natl Ctr Phys, Islamabad, Pakistan. [Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Traczyk, P.; Zalewski, P.] Natl Ctr Nucl Res, Otwock, Poland. [Brona, G.; Bunkowski, K.; Byszuk, A.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Olszewski, M.; Walczak, M.] Univ Warsaw, Inst Expt Phys, Fac Phys, Warsaw, Poland. [Bargassa, P.; Da Cruz E Silva, C. Beirao; Di Francesco, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Hollar, J.; Leonardo, N.; Lloret Iglesias, L.; Nemallapudi, M. V.; Nguyen, F.; Rodrigues Antunes, J.; Seixas, J.; Toldaiev, O.; Vadruccio, D.; Varela, J.; Vischia, P.] Lab Instrumentacao Fis & Expt Particulas, Lisbon, Portugal. [Finger, M.; Finger, M., Jr.; Tsamalaidze, Z.; Golutvin, I.; Gorbounov, N.; Gorbunov, I.; Karjavin, V.; Kozlov, G.; Lanev, A.; Malakhov, A.; Matveev, V.; Moisenz, P.; Savina, M.; Shmatov, S.; Shulha, S.; Skatchkov, N.; Tikhonenko, E.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Golovtsov, V.; Ivanov, Y.; Kim, V.; Kuznetsova, E.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.] Petersburg Nucl Phys Inst, St Petersburg, Russia. [Matveev, V.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Karneyeu, A.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Musienko, Y.] Inst Nucl Res, Moscow, Russia. [Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Pozdnyakov, I.; Safronov, G.; Spiridonov, A.; Vlasov, E.; Zhokin, A.; Starodumov, A.; Nikitenko, A.] Inst Theoret & Expt Phys, Moscow, Russia. [Matveev, V.; Chistov, R.; Danilov, M.; Markin, O.; Rusinov, V.; Tarkovskii, E.; Azarkin, M.; Dremin, I.; Leonidov, A.] Natl Res Nucl Univ, Moscow Engn Phys Inst MEPhI, Moscow, Russia. [Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.] PN Lebedev Phys Inst, Moscow, Russia. [Popov, A.; Zhukov, V.; Katkov, I.; Baskakov, A.; Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Miagkov, I.; Obraztsov, S.; Petrushanko, S.; Savrin, V.; Snigirev, A.] Lomonosov Moscow State Univ, Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] State Res Ctr Russian Federat, Inst High Energy Phys, Protvino, Russia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Milosevic, J.; Rekovic, V.; Milenovic, P.] Univ Belgrade, Fac Phys, Belgrade, Serbia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Milosevic, J.; Rekovic, V.; Milenovic, P.] Vinca Inst Nucl Sci, Belgrade, Serbia. [Alcaraz Maestre, J.; Del Valle, A. Escalante; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Perez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Soares, M. S.] CIEMAT, Madrid, Spain. [de Troconiz, J. F.; Missiroli, M.; Moran, D.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Palencia Cortezon, E.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Cabrillo, I. J.; Calderon, A.; de Saa, J. R. Castineiras; Curras, E.; De Castro Manzano, P.; Fernandez, M.; Garcia-Ferrero, J.; Gomez, G.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Piedra Gomez, J.; Rodrigo, T.; Rodriguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Trevisani, N.; Vila, I.; Vilar Cortabitarte, R.] Univ Cantabria, CSIC, Inst Fis Cantabria IFCA, Santander, Spain. [Merlin, J. A.; Pantaleo, F.; Hartmann, F.; Kornmayer, A.; Szillasi, Z.; Mohanty, A. K.; Silvestris, L.; Battilana, C.; Tosi, N.; Viliani, L.; Primavera, F.; Manzoni, R. A.; Azzi, P.; Dall'Osso, M.; Pazzini, J.; Zucchetta, A.; Azzurri, P.; D'imperio, G.; Del Re, D.; Arcidiacono, R.; Palencia Cortezon, E.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Benaglia, A.; Benhabib, L.; Berruti, G. M.; Bloch, P.; Bocci, A.; Bonato, A.; Botta, C.; Breuker, H.; Camporesi, T.; Castello, R.; Cepeda, M.; Cerminara, G.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; Daponte, V.; David, A.; De Gruttola, M.; De Guio, F.; De Roeck, A.; Di Marco, E.; Dobson, M.; Dordevic, M.; Dorney, B.; du Pree, T.; Duggan, D.; Duenser, M.; Dupont, N.; Elliott-Peisert, A.; Franzoni, G.; Fulcher, J.; Funk, W.; Gigi, D.; Gill, K.; Giordano, D.; Girone, M.; Glege, F.; Guida, R.; Gundacker, S.; Guthoff, M.; Hammer, J.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kirschenmann, H.; Knuenz, V.; Kortelainen, M. J.; Kousouris, K.; Lecoq, P.; Lourenco, C.; Lucchini, M. T.; Magini, N.; Malgeri, L.; Mannelli, M.; Martelli, A.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Neugebauer, H.; Orfanelli, S.; Orsini, L.; Pape, L.; Perez, E.; Peruzzi, M.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Pierini, M.; Piparo, D.; Racz, A.; Reis, T.; Rolandi, G.; Rovere, M.; Ruan, M.; Sakulin, H.; Schaefer, C.; Schwick, C.; Seidel, M.; Sharma, A.; Silva, P.; Simon, M.; Sphicas, P.; Steggemann, J.; Stoye, M.; Takahashi, Y.; Treille, D.; Triossi, A.; Tsirou, A.; Veres, G. I.; Wardle, N.; Woehri, H. K.; Zagozdzinska, A.; Zeuner, W. D.] CERN, European Org Nucl Res, Geneva, Switzerland. [Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Rohe, T.] Paul Scherrer Inst, Villigen, Switzerland. [Bachmair, F.; Bani, L.; Bianchini, L.; Casal, B.; Dissertori, G.; Dittmar, M.; Donega, M.; Eller, P.; Grab, C.; Heidegger, C.; Hits, D.; Hoss, J.; Kasieczka, G.; Lecomte, P.; Lustermann, W.; Mangano, B.; Marionneau, M.; del Arbol, P. Martinez Ruiz; Masciovecchio, M.; Meinhard, M. T.; Meister, D.; Micheli, F.; Musella, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pata, J.; Pauss, F.; Perrin, G.; Perrozzi, L.; Quittnat, M.; Rossini, M.; Schonenberger, M.; Starodumov, A.; Takahashi, M.; Tavolaro, V. R.; Theofilatos, K.; Wallny, R.] Swiss Fed Inst Technol, Inst Particle Phys, Zurich, Switzerland. [Aarrestad, T. K.; Amsler, C.; Caminada, L.; Canelli, M. F.; Chiochia, V.; De Cosa, A.; Galloni, C.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Lange, C.; Ngadiuba, J.; Pinna, D.; Rauco, G.; Robmann, P.; Salerno, D.; Yang, Y.] Univ Zurich, Zurich, Switzerland. [Chen, K. H.; Doan, T. H.; Jain, Sh.; Khurana, R.; Konyushikhin, M.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Pozdnyakov, A.; Yu, S. S.] Natl Cent Univ, Chungli, Taiwan. [Kumar, Arun; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Fiori, F.; Grundler, U.; Hou, W. -S.; Hsiung, Y.; Liu, Y. F.; Lu, R. -S.; Moya, M. Minano; Petrakou, E.; Tsai, J. F.; Tzeng, Y. M.] Natl Taiwan Univ, Taipei, Taiwan. [Asavapibhop, B.; Kovitanggoon, K.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.] Chulalongkorn Univ, Dept Phys, Fac Sci, Bangkok, Thailand. [Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Damarseckin, S.; Demiroglu, Z. S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Guler, Y.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Onengut, G.; Ozdemir, K.; Polatoz, A.; Cerci, D. Sunar; Zorbilmez, C.] Cukurova Univ, Adana, Turkey. [Bilin, B.; Bilmis, S.; Isildak, B.; Karapinar, G.; Yalvac, M.; Zeyrek, M.] Middle East Tech Univ, Dept Phys, Ankara, Turkey. [Gulmez, E.; Kaya, M.; Kaya, O.; Yetkin, E. A.; Yetkin, T.] Bogazici Univ, Istanbul, Turkey. [Cakir, A.; Cankocak, K.; Sen, S.; Vardarli, F. I.] Istanbul Tech Univ, Istanbul, Turkey. [Grynyov, B.] Natl Acad Sci Ukraine, Inst Scintillat Mat, Kharkov, Ukraine. [Levchuk, L.; Sorokin, P.] Kharkov Inst Phys & Technol, Natl Sci Ctr, Kharkov, Ukraine. [Aggleton, R.; Ball, F.; Beck, L.; Brooke, J. J.; Burns, D.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Meng, Z.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Sakuma, T.; El Nasr-Storey, S. Seif; Senkin, S.; Smith, D.; Smith, V. J.] Univ Bristol, Bristol, Avon, England. [Newbold, D. M.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Calligaris, L.; Cieri, D.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Williams, T.; Worm, S. D.; Lucas, R.] Rutherford Appleton Lab, Didcot, Oxon, England. [Baber, M.; Bainbridge, R.; Buchmuller, O.; Bundock, A.; Burton, D.; Casasso, S.; Citron, M.; Colling, D.; Corpe, L.; Dauncey, P.; Davies, G.; De Wit, A.; Della Negra, M.; Elwood, A.; Futyan, D.; Hall, G.; Iles, G.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A. -M.; Malik, S.; Nash, J.; Nikitenko, A.; Pela, J.; Penning, B.; Pesaresi, M.; Raymond, D. M.; Richards, A.; Rose, A.; Seez, C.; Tapper, A.; Uchida, K.; Acosta, M. Vazquez; Virdee, T.; Zenz, S. C.] Imperial Coll, London, England. [Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leslie, D.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.] Brunel Univ, Uxbridge, Middx, England. [Borzou, A.; Call, K.; Dittmann, J.; Hatakeyama, K.; Liu, H.; Pastika, N.] Baylor Univ, Waco, TX 76798 USA. [Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.] Univ Alabama, Tuscaloosa, AL USA. [Arcaro, D.; Avetisyan, A.; Bose, T.; Gastler, D.; Rankin, D.; Richardson, C.; Rohlf, J.; Sulak, L.; Zou, D.] Boston Univ, Boston, MA 02215 USA. [Alimena, J.; Benelli, G.; Berry, E.; Cutts, D.; Ferapontov, A.; Garabedian, A.; Hakala, J.; Heintz, U.; Jesus, O.; Laird, E.; Landsberg, G.; Mao, Z.; Narain, M.; Piperov, S.; Sagir, S.; Syarif, R.] Brown Univ, Providence, RI 02912 USA. [Breedon, R.; Breto, G.; Sanchez, M. Calderon De La Barca; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Funk, G.; Gardner, M.; Ko, W.; Lander, R.; Mclean, C.; Mulhearn, M.; Pellett, D.; Pilot, J.; Ricci-Tam, F.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.] Univ Calif Davis, Davis, CA 95616 USA. [Cousins, R.; Everaerts, P.; Florent, A.; Hauser, J.; Ignatenko, M.; Saltzberg, D.; Takasugi, E.; Valuev, V.; Weber, M.] Univ Calif Los Angeles, Los Angeles, CA USA. [Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Hanson, G.; Heilman, J.; Paneva, M. Ivova; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Malberti, M.; Negrete, M. Olmedo; Shrinivas, A.; Wei, H.; Wimpenny, S.; Yates, B. R.] Univ Calif Riverside, Riverside, CA 92521 USA. [Branson, J. G.; Cerati, G. B.; Cittolin, S.; D'Agnolo, R. T.; Derdzinski, M.; Holzner, A.; Kelley, R.; Klein, D.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Tadel, M.; Vartak, A.; Wasserbaech, S.; Welke, C.; Wuethwein, F.; Yagil, A.; Della Porta, G. Zevi] Univ Calif San Diego, La Jolla, CA 92093 USA. [Bradmiller-Feld, J.; Campagnari, C.; Dishaw, A.; Dutta, V.; Flowers, K.; Sevilla, M. Franco; Geffert, P.; George, C.; Golf, F.; Gouskos, L.; Gran, J.; Incandela, J.; Mccoll, N.; Mullin, S. D.; Richman, J.; Stuart, D.; Suarez, I.; West, C.; Yoo, J.] Univ Calif Santa Barbara, Santa Barbara, CA 93106 USA. [Dubinin, M.; Anderson, D.; Apresyan, A.; Bendavid, J.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Mott, A.; Newman, H. B.; Pena, C.; Spiropulu, M.; Vlimant, J. R.; Xie, S.; Zhu, R. Y.] CALTECH, Pasadena, CA 91125 USA. [Andrews, M. B.; Azzolini, V.; Calamba, A.; Carlson, B.; Ferguson, T.; Paulini, M.; Russ, J.; Sun, M.; Vogel, H.; Vorobiev, I.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Cumalat, J. P.; Ford, W. T.; Gaz, A.; Jensen, F.; Johnson, A.; Krohn, M.; Mulholland, T.; Nauenberg, U.; Stenson, K.; Wagner, S. R.] Univ Colorado, Boulder, CO 80309 USA. [Alexander, J.; Chatterjee, A.; Chaves, J.; Chu, J.; Dittmer, S.; Eggert, N.; Mirman, N.; Kaufman, G. Nicolas; Patterson, J. R.; Rinkevicius, A.; Ryd, A.; Skinnari, L.; Soffi, L.; Sun, W.; Tan, S. M.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Weng, Y.; Wittich, P.] Cornell Univ, Ithaca, NY USA. [Abdullin, S.; Albrow, M.; Apollinari, G.; Banerjee, S.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gottschalk, E.; Gray, L.; Green, D.; Grunendahl, S.; Gutsche, O.; Hanlon, J.; Hare, D.; Harris, R. M.; Hasegawa, S.; Hu, Z.; Jayatilaka, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kreis, B.; Lammel, S.; Lewis, J.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, T.; De Sa, R. Lopes; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mrenna, S.; Nahn, S.; Newman-Holmes, C.; O'Dell, V.; Pedro, K.; Prokofyev, O.; Rakness, G.; Sexton-Kennedy, E.; Soha, A.; Spalding, W. J.; Spiegel, L.; Stoynev, S.; Strobbe, N.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vernieri, C.; Verzocchi, M.; Vidal, R.; Wang, M.; Weber, H. A.; Whitbeck, A.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Brinkerhoff, A.; Carnes, A.; Carver, M.; Curry, D.; Das, S.; Field, R. D.; Furic, I. K.; Konigsberg, J.; Korytov, A.; Kotov, K.; Ma, P.; Matchev, K.; Mei, H.; Milenovic, P.; Mitselmakher, G.; Rank, D.; Rossin, R.; Shchutska, L.; Snowball, M.; Sperka, D.; Terentyev, N.; Thomas, L.; Wang, J.; Wang, S.; Yelton, J.] Univ Florida, Gainesville, FL USA. [Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.] Florida Int Univ, Miami, FL 33199 USA. [Ackert, A.; Adams, J. R.; Adams, T.; Askew, A.; Bein, S.; Bochenek, J.; Diamond, B.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Khatiwada, A.; Prosper, H.; Weinberg, M.] Florida State Univ, Tallahassee, FL 32306 USA. [Baarmand, M. M.; Bhopatkar, V.; Colafranceschi, S.; Hohlmann, M.; Kalakhety, H.; Noonan, D.; Roy, T.; Yumiceva, F.] Florida Inst Technol, Melbourne, FL 32901 USA. [Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Kurt, P.; O'Brien, C.; Gonzalez, I. D. Sandoval; Turner, P.; Varelas, N.; Wu, Z.; Zakaria, M.; Zhang, J.] Univ Illinois, Chicago, IL USA. [Bilki, B.; Clarida, W.; Dilsiz, K.; Durgut, S.; Gandrajula, R. P.; Haytmyradov, M.; Khristenko, V.; Merlo, J. -P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Snyder, C.; Tiras, E.; Wetzel, J.; Yi, K.] Univ Iowa, Iowa City, IA USA. [Anderson, I.; Barnett, B. A.; Blumenfeld, B.; Cocoros, A.; Eminizer, N.; Fehling, D.; Feng, L.; Gritsan, A. V.; Maksimovic, P.; Osherson, M.; Roskes, J.; Sarica, U.; Swartz, M.; Xiao, M.; Xin, Y.; You, C.] Johns Hopkins Univ, Baltimore, MD USA. [Baringer, P.; Bean, A.; Bruner, C.; Kenny, R. P., III; Majumder, D.; Malek, M.; Mcbrayer, W.; Murray, M.; Sanders, S.; Stringer, R.; Wang, Q.] Univ Kansas, Lawrence, KS 66045 USA. [Ivanov, A.; Kaadze, K.; Khalil, S.; Makouski, M.; Maravin, Y.; Mohammadi, A.; Saini, L. K.; Skhirtladze, N.; Toda, S.] Kansas State Univ, Manhattan, KS 66506 USA. [Lange, D.; Rebassoo, F.; Wright, D.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Anelli, C.; Baden, A.; Baron, O.; Belloni, A.; Calvert, B.; Eno, C.; Ferraioli, C.; Gomez, J. A.; Hadley, N. J.; Jabeen, S.; Kellogg, R. G.; Kolberg, T.; Kunkle, J.; Lu, Y.; Mignerey, A. C.; Shin, Y. H.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.] Univ Maryland, College Pk, MD 20742 USA. [Apyan, A.; Barbieri, R.; Baty, A.; Bi, R.; Bierwagen, K.; Brandt, S.; Busza, W.; Cali, I. A.; Demiragli, Z.; Di Matteo, L.; Ceballos, G. Gomez; Goncharov, M.; Gulhan, D.; Iiyama, Y.; Innocenti, G. M.; Klute, M.; Kovalskyi, D.; Krajczar, K.; Lai, Y. S.; Lee, Y. -J.; Levin, A.; Luckey, P. D.; Marini, A. C.; Mcginn, C.; Mironov, C.; Narayanan, S.; Niu, X.; Paus, C.; Roland, C.; Roland, G.; Salfeld-Nebgen, J.; Stephans, G. S. F.; Sumorok, K.; Tatar, K.; Varma, M.; Velicanu, D.; Veverka, J.; Wang, J.; Wang, T. W.; Wyslouch, B.; Yang, M.; Zhukova, V.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Benvenuti, A. C.; Dahmes, B.; Evans, A.; Finkel, A.; Gude, A.; Hansen, P.; Kalafut, S.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Lesko, Z.; Mans, J.; Nourbakhsh, S.; Ruckstuhl, N.; Rusack, R.; Tambe, N.; Turkewitz, J.] Univ Minnesota, Minneapolis, MN USA. [Acosta, J. G.; Oliveros, S.] Univ Mississippi, Oxford, MS USA. [Avdeeva, E.; Bartek, R.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Fangmeier, C.; Suarez, R. Gonzalez; Kamalieddin, R.; Knowlton, D.; Kravchenko, I.; Meier, F.; Monroy, J.; Ratnikov, F.; Siado, J. E.; Snow, G. R.; Stieger, B.; Alyari, M.; Dolen, J.; George, J.; Godshalk, A.; Harrington, C.; Iashvili, I.; Kaisen, J.; Kharchilava, A.; Kumar, A.; Rappoccio, S.; Roozbahani, B.] Univ Nebraska, Lincoln, NE USA. [Alyari, M.; Dolen, J.; George, J.; Godshalk, A.; Harrington, C.; Iashvili, I.; Kaisen, J.; Kharchilava, A.; Kumar, A.; Rappoccio, S.; Roozbahani, B.] SUNY Buffalo, Buffalo, NY USA. [Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Hortiangtham, A.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; De Lima, R. Teixeira; Trocino, D.; Wang, R. -J.; Wood, D.; Zhang, J.] Northeastern Univ, Boston, MA 02115 USA. [Bhattacharya, S.; Hahn, K. A.; Kubik, A.; Low, J. F.; Mucia, N.; Odell, N.; Pollack, B.; Schmitt, M.; Sung, K.; Trovato, M.; Velasco, M.] Northwestern Univ, Evanston, IL USA. [Dev, N.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Marinelli, N.; Meng, F.; Mueller, C.; Musienko, Y.; Planer, M.; Reinsvold, A.; Ruchti, R.; Rupprecht, N.; Smith, G.; Taroni, S.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.] Univ Notre Dame, Notre Dame, IN 46556 USA. [Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Hart, A.; Hill, C.; Hughes, R.; Ji, W.; Ling, T. Y.; Liu, B.; Luo, W.; Puigh, D.; Rodenburg, M.; Winer, B. L.; Wulsin, H. W.] Ohio State Univ, Columbus, OH 43210 USA. [Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Koay, S. A.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Palmer, C.; Piroue, P.; Stickland, D.; Tully, C.; Zuranski, A.] Princeton Univ, Princeton, NJ 08544 USA. [Malik, S.] Univ Puerto Rico, Mayaguez, PR USA. [Barker, A.; Barnes, V. E.; Benedetti, D.; Bortoletto, D.; Gutay, L.; Jha, M. K.; Jones, M.; Jung, A. W.; Jung, K.; Kumar, A.; Miller, D. H.; Neumeister, N.; Radburn-Smith, B. C.; Shi, X.; Shipsey, I.; Silvers, D.; Sun, J.; Svyatkovskiy, A.; Wang, F.; Xie, W.; Xu, L.] Purdue Univ, W Lafayette, IN 47907 USA. [Parashar, N.; Stupak, J.] Purdue Univ Calumet, Hammond, LA USA. [Adair, A.; Akgun, B.; Chen, Z.; Ecklund, K. M.; Geurts, F. J. M.; Guilbaud, M.; Li, W.; Michlin, B.; Northup, M.; Padley, B. P.; Redjimi, R.; Roberts, J.; Rorie, J.; Tu, Z.; Zabel, J.] Rice Univ, Houston, TX USA. [Betchart, B.; Bodek, A.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Ferbel, T.; Galanti, M.; Garcia-Bellido, A.; Han, J.; Hindrichs, O.; Khukhunaishvili, A.; Lo, K. H.; Tan, P.; Verzetti, M.] Univ Rochester, Rochester, NY USA. [Chou, J. P.; Contreras-Campana, E.; Ferencek, D.; Gershtein, Y.; Halkiadakis, E.; Heindl, M.; Hidas, D.; Hughes, E.; Kaplan, S.; Elayavalli, R. Kunnawalkam; Lath, A.; Nash, K.; Saka, H.; Salur, S.; Schnetzer, S.; Sheffield, D.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.] Rutgers State Univ, Piscataway, NJ USA. [Foerster, M.; Riley, G.; Rose, K.; Spanier, S.; Thapa, K.] Univ Tennessee, Knoxville, TN USA. [Bouhali, O.; Hernandez, A. Castaneda; Celik, A.; Dalchenko, M.; De Mattia, M.; Delgado, A.; Dildick, S.; Eusebi, R.; Gilmore, J.; Huang, T.; Kamon, T.; Krutelyov, V.; Mueller, R.; Osipenkov, I.; Pakhotin, Y.; Patel, R.; Perloff, A.; Rathjens, D.; Rose, A.; Safonov, A.; Tatarinov, A.; Ulmer, K. A.] Texas A&M Univ, College Stn, TX USA. [Akchurin, N.; Cowden, C.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Kunori, S.; Lamichhane, K.; Lee, S. W.; Libeiro, T.; Undleeb, S.; Volobouev, I.] Texas Tech Univ, Lubbock, TX 79409 USA. [Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Janjam, R.; Johns, W.; Maguire, C.; Mao, Y.; Melo, A.; Ni, H.; Sheldon, P.; Tuo, S.; Velkovska, J.; Xu, Q.] Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. [Arenton, M. W.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Li, H.; Neu, C.; Sinthuprasith, T.; Sun, X.; Wang, Y.; Wolfe, E.; Wood, J.; Xia, F.] Univ Virginia, Charlottesville, VA USA. [Clarke, C.; Harr, R.; Karchin, P. E.; Don, C. Kottachchi Kankanamge; Lamichhane, P.; Sturdy, J.] Wayne State Univ, Detroit, MI USA. [Belknap, D. A.; Carlsmith, D.; Dasu, S.; Dodd, L.; Duric, S.; Gomber, B.; Grothe, M.; Herndon, M.; Herve, A.; Klabbers, P.; Lanaro, A.; Levine, A.; Long, K.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ruggles, T.; Sarangi, T.; Savin, A.; Sharma, A.; Smith, N.; Smith, W. H.; Taylor, D.; Verwilligen, P.; Woods, N.] Univ Wisconsin, Madison, WI USA. [Fruehwirth, R.; Jeitler, M.; Krammer, M.; Wulz, C. -E.] Vienna Univ Technol, Vienna, Austria. [Chinellato, J.; Tonelli Manganote, E. J.] Univ Estadual Campinas, Campinas, SP, Brazil. [Moon, C. S.] CNRS, IN2P3, Paris, France. [El-Khateeb, E.] Ain Shams Univ, Cairo, Egypt. [Elgammal, S.] British Univ Egypt, Cairo, Egypt. [Mohamed, A.] Zewail City Sci & Technol, Zewail, Egypt. [Agram, J. -L.; Conte, E.; Fontaine, J. -C.] Univ Haute Alsace, Mulhouse, France. [Toriashvili, T.] Tbilisi State Univ, Tbilisi, Rep of Georgia. [Hempel, M.; Karacheban, O.; Lohmann, W.] Brandenburg Tech Univ Cottbus, Cottbus, Germany. [Vesztergombi, G.; Bartok, M.; Veres, G. I.] Eotvos Lorand Univ, MTA ELTE Lendulet CMS Particle & Nucl Phys Grp, Budapest, Hungary. [Choudhury, S.] Indian Inst Sci Educ & Res, Bhopal, India. [Bhowmik, S.; Maity, M.; Sarkar, T.] Visva Bharati Univ, Santini Ketan, W Bengal, India. [Gurtu, A.] King Abdulaziz Univ, Jeddah, Saudi Arabia. [Wickramage, N.] Univ Ruhuna, Matara, Sri Lanka. [Etesami, S. M.] Isfahan Univ Technol, Esfahan, Iran. [Fahim, A.] Univ Tehran, Dept Engn Sci, Tehran, Iran. [Safarzadeh, B.] Islamic Azad Univ, Sci & Res Branch, Plasma Phys Res Ctr, Tehran, Iran. [Androsov, K.; Ciocci, M. A.; Grippo, M. T.] Univ Siena, Siena, Italy. [Kim, T. J.] Hanyang Univ, Seoul, South Korea. [Ali, M. A. B. Md] Int Islamic Univ Malaysia, Kuala Lumpur, Malaysia. [Idris, F. Mohamad] MOSTI, Malaysian Nucl Agcy, Kajang, Malaysia. [Heredia-De La Cruz, I.] Consejo Nacl Ciencia & Technol, Mexico City, DF, Mexico. [Byszuk, A.; Zagozdzinska, A.] Warsaw Univ Technol, Inst Elect Syst, Warsaw, Poland. [Kim, V.] St Petersburg State Polytech Univ, St Petersburg, Russia. [Orfanelli, S.] Natl Tech Univ Athens, Athens, Greece. [Rolandi, G.] Ist Nazl Fis Nucl, Scuola Normale & Sez, Pisa, Italy. [Amsler, C.] Albert Einstein Ctr Fundamental Phys, Bern, Switzerland. [Adiguzel, A.] Gaziosmanpasa Univ, Tokat, Turkey. [Bakirci, M. N.; Cerci, D. Sunar] Adiyaman Univ, Adiyaman, Turkey. [Kangal, E. E.] Mersin Univ, Mersin, Turkey. [Onengut, G.] Cag Univ, Mersin, Turkey. [Ozdemir, K.] Piri Reis Univ, Istanbul, Turkey. [Isildak, B.] Ozyegin Univ, Istanbul, Turkey. [Kaya, M.; Kaya, O.] Izmir Inst Technol, Izmir, Turkey. [Kaya, M.; Kaya, O.] Marmara Univ, Istanbul, Turkey. [Yetkin, E. A.] Istanbul Bilgi Univ, Istanbul, Turkey. [Yetkin, T.] Yildiz Tech Univ, Istanbul, Turkey. [Sen, S.] Hacettepe Univ, Ankara, Turkey. [Belyaev, A.] Univ Southampton, Sch Phys & Astron, Southampton, Hants, England. [Acosta, M. Vazquez] Inst Astrofis Canarias, San Cristobal la Laguna, Spain. [Wasserbaech, S.] Utah Valley Univ, Orem, UT USA. [Colafranceschi, S.] Univ Roma, Fac Ingn, Rome, Italy. [Bilki, B.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Mermerkaya, H.] Erzincan Univ, Erzincan, Turkey. [Ozok, F.] Mimar Sinan Univ, Istanbul, Turkey. [Bouhali, O.; Hernandez, A. Castaneda] Texas A&M Univ Qatar, Doha, Qatar. RP Khachatryan, V (reprint author), Yerevan Phys Inst, Yerevan, Armenia. RI Puljak, Ivica/D-8917-2017; Della Ricca, Giuseppe/B-6826-2013; Fernandez Menendez, Javier/B-6550-2014; Manganote, Edmilson/K-8251-2013; Lokhtin, Igor/D-7004-2012; TUVE', Cristina/P-3933-2015; Goh, Junghwan/Q-3720-2016; Konecki, Marcin/G-4164-2015 OI Della Ricca, Giuseppe/0000-0003-2831-6982; Fernandez Menendez, Javier/0000-0002-5213-3708; TUVE', Cristina/0000-0003-0739-3153; Goh, Junghwan/0000-0002-1129-2083; Konecki, Marcin/0000-0001-9482-4841 FU Austrian Federal Ministry of Science, Research and Economy; Austrian Science Fund; Belgian Fonds de la Recherche Scientifique; Fonds voor Wetenschappelijk Onderzoek; CNPq; CAPES; FAPERJ; FAPESP; Bulgarian Ministry of Education and Science; CERN; Chinese Academy of Sciences; Ministry of Science and Technology; National Natural Science Foundation of China; Colombian Funding Agency (COLCIENCIAS); Croatian Ministry of Science, Education and Sport; Croatian Science Foundation; Research Promotion Foundation, Cyprus; Ministry of Education and Research; Estonian Research Council [IUT23-4, IUT23-6]; European Regional Development Fund, Estonia; Academy of Finland; Finnish Ministry of Education and Culture; Helsinki Institute of Physics; Institut National de Physique Nucleaire et de Physique des Particules / CNRS; Commissariat a l'Energie Atomique et aux Energies Alternatives / CEA, France; Bundesministerium fur Bildung und Forschung, Germany; Deutsche Forschungsgemeinschaft, Germany; Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; General Secretariat for Research and Technology, Greece; National Scientific Research Foundation, Hungary; National Innovation Office, Hungary; Department of Atomic Energy, India; Department of Science and Technology, India; Institute for Studies in Theoretical Physics and Mathematics, Iran; Science Foundation, Ireland; Istituto Nazionale di Fisica Nucleare, Italy; Ministry of Science, ICT and Future Planning, Republic of Korea; National Research Foundation (NRF), Republic of Korea; Lithuanian Academy of Sciences; Ministry of Education (Malaysia); University of Malaya (Malaysia); CINVESTAV; CONACYT; SEP; UASLP-FAI; Ministry of Business, Innovation and Employment, New Zealand; Pakistan Atomic Energy Commission; Ministry of Science and Higher Education, Poland; National Science Center, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; Ministry of Education and Science of the Russian Federation; Federal Agency of Atomic Energy of the Russian Federation; Russian Academy of Sciences; Russian Foundation for Basic Research; Ministry of Education, Science and Technological Development of Serbia; Secretaria de Estado de Investigacion, Desarrollo e Innovacion; Programa Consolider-Ingenio, Spain; ETH Board; ETH Zurich; PSI; SNF; UniZH; Canton Zurich; SER; Ministry of Science and Technology, Taipei; Thailand Center of Excellence in Physics; Institute for the Promotion of Teaching Science and Technology of Thailand; Special Task Force for Activating Research; National Science and Technology Development Agency of Thailand; Scientific and Technical Research Council of Turkey; Turkish Atomic Energy Authority; National Academy of Sciences of Ukraine; State Fund for Fundamental Researches, Ukraine; Science and Technology Facilities Council, U.K; US Department of Energy; US National Science Foundation FX We congratulate our colleagues in the CERN accelerator departments for the excellent performance of the LHC and thank the technical and administrative staffs at CERN and at other CMS institutes for their contributions to the success of the CMS effort. In addition, we gratefully acknowledge the computing centers and personnel of the Worldwide LHC Computing Grid for delivering so effectively the computing infrastructure essential to our analyses.; Finally, we acknowledge the enduring support for the construction and operation of the LHC and the CMS detector provided by the following funding agencies: the Austrian Federal Ministry of Science, Research and Economy and the Austrian Science Fund; the Belgian Fonds de la Recherche Scientifique, and Fonds voor Wetenschappelijk Onderzoek; the Brazilian Funding Agencies (CNPq, CAPES, FAPERJ, and FAPESP); the Bulgarian Ministry of Education and Science; CERN; the Chinese Academy of Sciences, Ministry of Science and Technology, and National Natural Science Foundation of China; the Colombian Funding Agency (COLCIENCIAS); the Croatian Ministry of Science, Education and Sport, and the Croatian Science Foundation; the Research Promotion Foundation, Cyprus; the Ministry of Education and Research, Estonian Research Council via IUT23-4 and IUT23-6 and European Regional Development Fund, Estonia; the Academy of Finland, Finnish Ministry of Education and Culture, and Helsinki Institute of Physics; the Institut National de Physique Nucleaire et de Physique des Particules / CNRS, and Commissariat a l'Energie Atomique et aux Energies Alternatives / CEA, France; the Bundesministerium fur Bildung und Forschung, Deutsche Forschungsgemeinschaft, and Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; the General Secretariat for Research and Technology, Greece; the National Scientific Research Foundation, and National Innovation Office, Hungary; the Department of Atomic Energy and the Department of Science and Technology, India; the Institute for Studies in Theoretical Physics and Mathematics, Iran; the Science Foundation, Ireland; the Istituto Nazionale di Fisica Nucleare, Italy; the Ministry of Science, ICT and Future Planning, and National Research Foundation (NRF), Republic of Korea; the Lithuanian Academy of Sciences; the Ministry of Education, and University of Malaya (Malaysia); the Mexican Funding Agencies (CINVESTAV, CONACYT, SEP, and UASLP-FAI); the Ministry of Business, Innovation and Employment, New Zealand; the Pakistan Atomic Energy Commission; the Ministry of Science and Higher Education and the National Science Center, Poland; the Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; the Ministry of Education and Science of the Russian Federation, the Federal Agency of Atomic Energy of the Russian Federation, Russian Academy of Sciences, and the Russian Foundation for Basic Research; the Ministry of Education, Science and Technological Development of Serbia; the Secretaria de Estado de Investigacion, Desarrollo e Innovacion and Programa Consolider-Ingenio 2010, Spain; the Swiss Funding Agencies (ETH Board, ETH Zurich, PSI, SNF, UniZH, Canton Zurich, and SER); the Ministry of Science and Technology, Taipei; the Thailand Center of Excellence in Physics, the Institute for the Promotion of Teaching Science and Technology of Thailand, Special Task Force for Activating Research and the National Science and Technology Development Agency of Thailand; the Scientific and Technical Research Council of Turkey, and Turkish Atomic Energy Authority; the National Academy of Sciences of Ukraine, and State Fund for Fundamental Researches, Ukraine; the Science and Technology Facilities Council, U.K.; the US Department of Energy, and the US National Science Foundation.; Individuals have received support from the Marie-Curie programme and the European Research Council and EPLANET (European Union); the Leventis Foundation; the A. P. Sloan Foundation; the Alexander von Humboldt Foundation; the Belgian Federal Science Policy Office; the Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); the Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); the Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; the Council of Science and Industrial Research, India; the HOMING PLUS programme of the Foundation for Polish Science, cofinanced from European Union, Regional Development Fund; the OPUS programme of the National Science Center (Poland); the Compagnia di San Paolo (Torino); MIUR project 20108T4XTM (Italy); the Thalis and Aristeia programmes cofinanced by EU-ESF and the Greek NSRF; the National Priorities Research Program by Qatar National Research Fund; the Rachadapisek Sompot Fund for Postdoctoral Fellowship, Chulalongkorn University (Thailand); the Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); and the Welch Foundation, contract C-1845; and the Weston Havens Foundation (U.S.A.). NR 92 TC 0 Z9 0 U1 20 U2 20 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD DEC 19 PY 2016 IS 12 AR 088 DI 10.1007/JHEP12(2016)088 PG 48 WC Physics, Particles & Fields SC Physics GA EH5OW UT WOS:000391823600001 ER PT J AU Cortijo, A Kharzeev, D Landsteiner, K Vozmediano, MAH AF Cortijo, Alberto Kharzeev, Dmitri Landsteiner, Karl Vozmediano, Maria A. H. TI Strain-induced chiral magnetic effect in Weyl semimetals SO PHYSICAL REVIEW B LA English DT Article ID NEGATIVE MAGNETORESISTANCE; CD3AS2 AB We argue that strain applied to a time-reversal and inversion breaking Weyl semimetal in a magnetic field can induce an electric current via the chiral magnetic effect. A tight-binding model is used to show that strain generically changes the locations in the Brillouin zone but also the energies of the band touching points (tips of the Weyl cones). Since axial charge in a Weyl semimetal can relax via intervalley scattering processes, the induced current will decay with a time scale given by the lifetime of a chiral quasiparticle. We estimate the strength and lifetime of the current for typical material parameters and find that it should be experimentally observable. C1 [Cortijo, Alberto; Vozmediano, Maria A. H.] Inst Ciencia Mat Madrid, C Sor Juana Ines de la Cruz 3, Madrid 28049, Spain. [Kharzeev, Dmitri] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA. [Kharzeev, Dmitri] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Kharzeev, Dmitri] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Landsteiner, Karl] UAM CSIC, Inst Fis Teor, C Nicolas Cabrera 13-15, Madrid 28049, Spain. RP Cortijo, A (reprint author), Inst Ciencia Mat Madrid, C Sor Juana Ines de la Cruz 3, Madrid 28049, Spain. OI Landsteiner, Karl/0000-0003-4583-4511 FU Spanish MECD [FIS2014-57432-P]; European Union; Comunidad de Madrid MAD2D-CM Program [S2013/MIT-3007]; MINECO (Spain) [FIS2015-73454-JIN]; European Union [604391]; U.S. Department of Energy [DE-FG-88ER40388, DE-AC02-98CH10886]; Severo Ochoa Programme [SEV-2012-0249, FPA2015-65480-P]; Simons Center for Geometry and Physics, Stony Brook University FX M.A.H.V. thanks F. de Juan and A. Grushin for useful conversations. The work of A.C. and M.A.H.V. has been supported by Spanish MECD Grant No. FIS2014-57432-P, the European Union structural funds and the Comunidad de Madrid MAD2D-CM Program (S2013/MIT-3007), the MINECO (Spain) Grant No. FIS2015-73454-JIN, and by the European Union Seventh Framework Programme under Grant Agreement No. 604391 Graphene Flagship. The work of D.K. has been supported in part by the U.S. Department of Energy under Contracts No. DE-FG-88ER40388 and No. DE-AC02-98CH10886. The work of K.L. has been supported by Severo Ochoa Programme Grant No. SEV-2012-0249 and by FPA2015-65480-P (MINECO). K.L. and M.A.H.V. gratefully acknowledge support from the Simons Center for Geometry and Physics, Stony Brook University, where some of the research for this paper was performed. NR 37 TC 3 Z9 3 U1 6 U2 6 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 DEC 19 PY 2016 VL 94 IS 24 AR 241405 DI 10.1103/PhysRevB.94.241405 PG 5 WC Physics, Condensed Matter SC Physics GA EI9EH UT WOS:000392809800003 ER PT J AU Gamble, JK Harvey-Collard, P Jacobson, NT Baczewski, AD Nielsen, E Maurer, L Montano, I Rudolph, M Carroll, MS Yang, CH Rossi, A Dzurak, AS Muller, RP AF Gamble, John King Harvey-Collard, Patrick Jacobson, N. Tobias Baczewski, Andrew D. Nielsen, Erik Maurer, Leon Montano, Ines Rudolph, Martin Carroll, M. S. Yang, C. H. Rossi, A. Dzurak, A. S. Muller, Richard P. TI Valley splitting of single-electron Si MOS quantum dots SO APPLIED PHYSICS LETTERS LA English DT Article ID SPIN QUBIT; SILICON; COMPUTATION AB Silicon-based metal-oxide-semiconductor quantum dots are prominent candidates for high-fidelity, manufacturable qubits. Due to silicon's band structure, additional low-energy states persist in these devices, presenting both challenges and opportunities. Although the physics governing these valley states has been the subject of intense study, quantitative agreement between experiment and theory remains elusive. Here, we present data from an experiment probing the valley states of quantum dot devices and develop a theory that is in quantitative agreement with both this and a recently reported experiment. Through sampling millions of realistic cases of interface roughness, our method provides evidence that the valley physics between the two samples is essentially the same. Published by AIP Publishing. C1 [Gamble, John King; Jacobson, N. Tobias; Baczewski, Andrew D.; Maurer, Leon; Muller, Richard P.] Sandia Natl Labs, Ctr Res Comp, Albuquerque, NM 87185 USA. [Harvey-Collard, Patrick] Univ Sherbrooke, Dept Phys, Sherbrooke, PQ J1K 2R1, Canada. [Harvey-Collard, Patrick] Univ Sherbrooke, Inst Quant, Sherbrooke, PQ J1K 2R1, Canada. [Harvey-Collard, Patrick; Nielsen, Erik; Montano, Ines; Rudolph, Martin; Carroll, M. S.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Yang, C. H.; Dzurak, A. S.] Univ New South Wales, Sch Elect Engn & Telecommun, Australian Res Council Ctr Excellence Quantum Com, Sydney, NSW 2052, Australia. [Rossi, A.] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England. RP Gamble, JK (reprint author), Sandia Natl Labs, Ctr Res Comp, Albuquerque, NM 87185 USA. EM jkgambl@sandia.gov OI Maurer, Leon/0000-0001-5015-5594 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Sandia National Laboratories Truman Fellowship Program; Laboratory Directed Research and Development (LDRD) program; Australian Research Council [CE11E0001017]; U.S. Army Research Office [W911NF-13-1-0024]; NSW Node of the Australian National Fabrication Facility; European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant [654712] FX The authors acknowledge useful discussions with F. Mohiyaddin and M. Usman. 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 No. DE-AC04-94AL85000. J.K.G. gratefully acknowledges support from the Sandia National Laboratories Truman Fellowship Program, which is funded by the Laboratory Directed Research and Development (LDRD) program. 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. C.H.Y. and A.S.D. acknowledge support from the Australian Research Council (CE11E0001017), the U.S. Army Research Office (W911NF-13-1-0024) and the NSW Node of the Australian National Fabrication Facility. A.R. acknowledges support from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 654712 (SINHOPSI). NR 29 TC 0 Z9 0 U1 8 U2 8 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD DEC 19 PY 2016 VL 109 IS 25 AR 253101 DI 10.1063/1.4972514 PG 4 WC Physics, Applied SC Physics GA EH6BK UT WOS:000391857200025 ER PT J AU Goldflam, MD Kadlec, EA Olson, BV Klem, JF Hawkins, SD Parameswaran, S Coon, WT Keeler, GA Fortune, TR Tauke-Pedretti, A Wendt, JR Shaner, EA Davids, PS Kim, JK Peters, DW AF Goldflam, M. D. Kadlec, E. A. Olson, B. V. Klem, J. F. Hawkins, S. D. Parameswaran, S. Coon, W. T. Keeler, G. A. Fortune, T. R. Tauke-Pedretti, A. Wendt, J. R. Shaner, E. A. Davids, P. S. Kim, J. K. Peters, D. W. TI Enhanced infrared detectors using resonant structures combined with thin type-II superlattice absorbers SO APPLIED PHYSICS LETTERS LA English DT Article ID LAYER SUPERLATTICES; CARRIER LIFETIMES; DEVICES; HGCDTE AB We examined the spectral responsivity of a 1.77 mu m thick type-II superlattice based long-wave infrared detector in combination with metallic nanoantennas. Coupling between the Fabry-Perot cavity formed by the semiconductor layer and the resonant nanoantennas on its surface enables spectral selectivity, while also increasing peak quantum efficiency to over 50%. Electromagnetic simulations reveal that this high responsivity is a direct result of field-enhancement in the absorber layer, enabling significant absorption in spite of the absorber's subwavelength thickness. Notably, thinning of the absorbing material could ultimately yield lower photodetector noise through a reduction in dark current while improving photocarrier collection efficiency. The temperature-and incident-angle-independent spectral response observed in these devices allows for operation over a wide range of temperatures and optical systems. This detector paradigm demonstrates potential benefits to device performance with applications throughout the infrared. Published by AIP Publishing. C1 [Goldflam, M. D.; Kadlec, E. A.; Olson, B. V.; Klem, J. F.; Hawkins, S. D.; Parameswaran, S.; Coon, W. T.; Keeler, G. A.; Fortune, T. R.; Tauke-Pedretti, A.; Wendt, J. R.; Shaner, E. A.; Davids, P. S.; Kim, J. K.; Peters, D. W.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Goldflam, MD (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mgoldfl@sandia.gov FU U.S. Department of Energy [DE-AC04-94AL85000, 2011-XXXXP]; Department of Energy's Office of Basic Energy Science FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND No. 2011-XXXXP. This work was supported in part by the Department of Energy's Office of Basic Energy Science. NR 35 TC 0 Z9 0 U1 7 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD DEC 19 PY 2016 VL 109 IS 25 AR 251103 DI 10.1063/1.4972844 PG 5 WC Physics, Applied SC Physics GA EH6BK UT WOS:000391857200003 ER PT J AU Liu, W Chen, YQ Lu, WT Moy, A Poelker, M Stutzman, M Zhang, SK AF Liu, Wei Chen, Yiqiao Lu, Wentao Moy, Aaron Poelker, Matthew Stutzman, Marcy Zhang, Shukui TI Record-level quantum efficiency from a high polarization strained GaAs/GaAsP superlattice photocathode with distributed Bragg reflector SO APPLIED PHYSICS LETTERS LA English DT Article ID ELECTRON-SPIN POLARIZATION; GAAS; PHOTOEMISSION; PHOTOELECTRONS; INGAAS; LAYER AB Photocathodes that provide high electron-spin polarization (ESP) and high quantum efficiency (QE) can significantly enhance the physics capabilities of electron accelerators. We report record-level QE from a high-polarization strained GaAs/GaAsP superlattice photocathode fabricated with a Distributed Bragg Reflector (DBR). The DBR photocathode technique enhances the absorption of incident laser light thereby enhancing QE, but as literature suggests, it is very challenging to optimize all of the parameters associated with the fabrication of complicated photocathode structures composed of many distinct layers. Past reports of DBR photocathodes describe high polarization but typically QE of only similar to 1%, which is comparable to QE of high polarization photocathodes grown without a DBR structure. This work describes a strained GaAs/GaAsP superlattice DBR photocathode exhibiting a high polarization of 84% and significantly enhanced QE of 6.4%. Published by AIP Publishing. C1 [Liu, Wei] Chinese Acad Sci, Inst Modern Phys, 509 Nanchang Rd, Lanzhou 730000, Peoples R China. [Liu, Wei] Univ Chinese Acad Sci, 19 A Yuquan Rd, Beijing 100049, Peoples R China. [Liu, Wei; Poelker, Matthew; Stutzman, Marcy; Zhang, Shukui] Thomas Jefferson Natl Accelerator Facil, 12000 Jefferson Ave, Newport News, VA 23606 USA. [Chen, Yiqiao; Lu, Wentao; Moy, Aaron] SVT Associates Inc, 7620 Executive Dr, Eden Prairie, MN 55344 USA. RP Liu, W (reprint author), Chinese Acad Sci, Inst Modern Phys, 509 Nanchang Rd, Lanzhou 730000, Peoples R China.; Liu, W (reprint author), Univ Chinese Acad Sci, 19 A Yuquan Rd, Beijing 100049, Peoples R China.; Liu, W (reprint author), Thomas Jefferson Natl Accelerator Facil, 12000 Jefferson Ave, Newport News, VA 23606 USA. EM weiliu1006@yahoo.com FU U.S. DOE [DE-AC05-06OR23177]; U.S. DOEs Office of Nuclear Physics SBIR program [DE-SC0009516] FX Authored by Jefferson Science Associates, LLC under U.S. DOE Contract No. DE-AC05-06OR23177. The U.S. Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce this manuscript for U.S. Government purposes. SVT Associates was funded by the U.S. DOEs Office of Nuclear Physics SBIR program DE-SC0009516. W. Liu is currently conducting research at Jefferson Lab toward a Ph.D. degree. NR 36 TC 1 Z9 1 U1 4 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD DEC 19 PY 2016 VL 109 IS 25 AR 252104 DI 10.1063/1.4972180 PG 5 WC Physics, Applied SC Physics GA EH6BK UT WOS:000391857200010 ER PT J AU Ovodenko, A Agustsson, R Babzien, M Campese, T Fedurin, M Murokh, A Pogorelsky, I Polyanskiy, M Rosenzweig, J Sakai, Y Shaftan, T Swinson, C AF Ovodenko, A. Agustsson, R. Babzien, M. Campese, T. Fedurin, M. Murokh, A. Pogorelsky, I. Polyanskiy, M. Rosenzweig, J. Sakai, Y. Shaftan, T. Swinson, C. TI High duty cycle inverse Compton scattering X-ray source SO APPLIED PHYSICS LETTERS LA English DT Article ID NUCLEAR-RESONANCE FLUORESCENCE; THOMSON SCATTERING; CAVITY; BEAMS AB Inverse Compton Scattering (ICS) is an emerging compact X-ray source technology, where the small source size and high spectral brightness are of interest for multitude of applications. However, to satisfy the practical flux requirements, a high-repetition-rate ICS system needs to be developed. To this end, this paper reports the experimental demonstration of a high peak brightness ICS source operating in a burst mode at 40 MHz. A pulse train interaction has been achieved by recirculating a picosecond CO2 laser pulse inside an active optical cavity synchronized to the electron beam. The pulse train ICS performance has been characterized at 5- and 15-pulses per train and compared to a single pulse operation under the same operating conditions. With the observed near-linear X-ray photon yield gain due to recirculation, as well as noticeably higher operational reliability, the burst-mode ICS offers a great potential for practical scalability towards high duty cycles. Published by AIP Publishing. C1 [Ovodenko, A.; Agustsson, R.; Campese, T.; Murokh, A.] RadiaBeam Technol LLC, 1717 Stewart St, Santa Monica, CA 90404 USA. [Babzien, M.; Fedurin, M.; Pogorelsky, I.; Polyanskiy, M.; Swinson, C.] Brookhaven Natl Lab, Accelerator Test Facil, Upton, NY 11973 USA. [Rosenzweig, J.; Sakai, Y.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. [Shaftan, T.] Brookhaven Natl Lab, NSLS 2, Upton, NY 11973 USA. RP Murokh, A (reprint author), RadiaBeam Technol LLC, 1717 Stewart St, Santa Monica, CA 90404 USA. EM murokh@radiabeam.com FU DOE SBIR [DE-SC0007703]; U.S. DOE [DE-AC02-98CH10886]; U.S. Department of Homeland Security [2014-DN-077-ARI084-01] FX This work is supported by the DOE SBIR Grant No. DE-SC0007703, the U.S. DOE Contract No. DE-AC02-98CH10886, and U.S. Department of Homeland Security Grant No. 2014-DN-077-ARI084-01. NR 42 TC 0 Z9 0 U1 3 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD DEC 19 PY 2016 VL 109 IS 25 AR 253504 DI 10.1063/1.4972344 PG 4 WC Physics, Applied SC Physics GA EH6BK UT WOS:000391857200043 ER PT J AU Segercrantz, N Baumgartner, Y Ting, M Yu, KM Mao, SS Sarney, WL Svensson, SP Walukiewicz, W AF Segercrantz, N. Baumgartner, Y. Ting, M. Yu, K. M. Mao, S. S. Sarney, W. L. Svensson, S. P. Walukiewicz, W. TI Undoped p-type GaN1-xSbx alloys: Effects of annealing SO APPLIED PHYSICS LETTERS LA English DT Article ID MG-DOPED GAN; AMPHOTERIC NATIVE DEFECTS; POLYCRYSTALLINE GAN; PHOTOLUMINESCENCE BANDS; BEAM; SEMICONDUCTORS; DEPOSITION; MECHANISM; FILMS AB We report p-type behavior for undoped GaN1-xSbx alloys with x >= 0.06 grown by molecular beam epitaxy at low temperatures (<= 400 degrees C). Rapid thermal annealing of the GaN1-xSbx films at temperatures >400 degrees C is shown to generate hole concentrations greater than 10(19) cm(-3), an order of magnitude higher than typical p-type GaN achieved by Mg doping. The p-type conductivity is attributed to a large upward shift of the valence band edge resulting from the band anticrossing interaction between localized Sb levels and extended states of the host matrix. Published by AIP Publishing. C1 [Segercrantz, N.] Aalto Univ, Sch Sci, Dept Appl Phys, POB 15100, FIN-00076 Espoo, Finland. [Segercrantz, N.; Baumgartner, Y.; Ting, M.; Walukiewicz, W.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Baumgartner, Y.] Ecole Polytech Fed Lausanne, Inst Mat, CH-1015 Lausanne, Switzerland. [Ting, M.; Mao, S. S.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Yu, K. M.] City Univ Hong Kong, Dept Phys & Mat Sci, Kowloon, Hong Kong, Peoples R China. [Sarney, W. L.; Svensson, S. P.] US Army Res Lab, 2800 Powder Mill Rd, Adelphi, MD 20783 USA. RP Segercrantz, N (reprint author), Aalto Univ, Sch Sci, Dept Appl Phys, POB 15100, FIN-00076 Espoo, Finland.; Segercrantz, N (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. OI Yu, Kin Man/0000-0003-1350-9642 FU U.S. Department of Energy [DE-AC02-05CH11231]; General Research Fund of the Research Grants Council of Hong Kong SAR, China [CityU 11303715] FX Materials processing, electrical and structural measurements, and interpretation of the data were carried out at LBNL and were supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The sample growth and the TEM measurements were performed at the U.S. Army Research Laboratory. K. M. Yu acknowledges the support of the General Research Fund of the Research Grants Council of Hong Kong SAR, China, under Project No. CityU 11303715. NR 23 TC 0 Z9 0 U1 5 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD DEC 19 PY 2016 VL 109 IS 25 AR 252102 DI 10.1063/1.4972559 PG 5 WC Physics, Applied SC Physics GA EH6BK UT WOS:000391857200008 ER PT J AU Shivaram, N Champenois, EG Cryan, JP Wright, T Wingard, T Belkacem, A AF Shivaram, Niranjan Champenois, Elio G. Cryan, James P. Wright, Travis Wingard, Taylor Belkacem, Ali TI Focal overlap gating in velocity map imaging to achieve high signal-to-noise ratio in photo-ion pump-probe experiments SO APPLIED PHYSICS LETTERS LA English DT Article ID ORDER HARMONIC-GENERATION; MOLECULAR-OXYGEN; PHOTOELECTRON; EXPANSION AB We demonstrate a technique in velocity map imaging (VMI) that allows spatial gating of the laser focal overlap region in time resolved pump-probe experiments. This significantly enhances signal-to-noise ratio by eliminating background signal arising outside the region of spatial overlap of pump and probe beams. This enhancement is achieved by tilting the laser beams with respect to the surface of the VMI electrodes which creates a gradient in flight time for particles born at different points along the beam. By suitably pulsing our microchannel plate detector, we can select particles born only where the laser beams overlap. This spatial gating in velocity map imaging can benefit nearly all photo-ion pump-probe VMI experiments especially when extreme-ultraviolet light or Xrays are involved which produce large background signals on their own. Published by AIP Publishing. C1 [Shivaram, Niranjan; Champenois, Elio G.; Wright, Travis; Wingard, Taylor; Belkacem, Ali] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Champenois, Elio G.] Univ Calif Berkeley, Grad Grp Appl Sci & Technol, Berkeley, CA 94720 USA. [Cryan, James P.] SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA. [Wright, Travis] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. [Wingard, Taylor] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Shivaram, N (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM nhshivaram@lbl.gov OI Shivaram, Niranjan/0000-0002-9550-3588 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division [DE-AC02-05CH11231] FX We thank Dr. Daniel Slaughter for helpful comments and suggestions. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Contract No. DE-AC02-05CH11231. NR 24 TC 1 Z9 1 U1 4 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD DEC 19 PY 2016 VL 109 IS 25 AR 254101 DI 10.1063/1.4972343 PG 4 WC Physics, Applied SC Physics GA EH6BK UT WOS:000391857200048 ER PT J AU Sanjeewa, LD McMillen, CD McGuire, MA Kolis, JW AF Sanjeewa, Liurukara D. McMillen, Colin D. McGuire, Michael A. Kolis, Joseph W. TI Manganese Vanadate Chemistry in Hydrothermal BaF2 Brines: Ba3Mn2(V2O7)(2)F-2 and Ba7Mn8O2(VO4)(2)F-23 SO INORGANIC CHEMISTRY LA English DT Article ID TRIGONAL-PRISMATIC COORDINATION; MAGNETIC-PROPERTIES; VANADIUM-OXIDES; COMPLEXES; SPIN; NICKEL(II); LATTICES; LIGAND AB Manganese vanadate fluorides were synthesized using high-temperature hydrothermal techniques with BaF2 as a mineralizer. Ba3Mn2(V2O7)(2)F-2 crystallizes in space group C2/c and consists of dimers built from edge-sharing MnO4F2 trigonal prisms with linking V2O7 groups. Ba7Mn8O2(VO4)(2)F-23 crystallizes in space group Cmmm, with a manganese oxyfluoride network built from edge- and corner-sharing Mn2+/3+(O,F)(6) octahedra. These octahedra form alternating Mn2+ and Mn2/3+ layers separated by VO4 tetrahedra. This latter compound exhibits a canted antiferromagnetic order below T-N = 25 K. C1 [Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.] Clemson Univ, Dept Chem, Clemson, SC 29634 USA. [Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.] Clemson Univ, Ctr Opt Mat Sci & Engn Technol, Clemson, SC 29634 USA. [McGuire, Michael A.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Kolis, JW (reprint author), Clemson Univ, Dept Chem, Clemson, SC 29634 USA.; Kolis, JW (reprint author), Clemson Univ, Ctr Opt Mat Sci & Engn Technol, Clemson, SC 29634 USA. EM kjoseph@clemson.edu RI McGuire, Michael/B-5453-2009 OI McGuire, Michael/0000-0003-1762-9406 FU National Science Foundation [DMR-1410727]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX The authors thank the National Science Foundation (Grant DMR-1410727) for financial support. Magnetic studies (M.A.M.) were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 32 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD DEC 19 PY 2016 VL 55 IS 24 BP 12512 EP 12515 DI 10.1021/acs.inorgchem.6b02355 PG 4 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EF4KQ UT WOS:000390294600008 PM 27989183 ER PT J AU Chen, L Cui, HH Stavretis, SE Hunter, SC Zhang, YQ Chen, XT Sun, YC Wang, ZX Song, Y Podlesnyak, AA Ouyang, ZW Xue, ZL AF Chen, Lei Cui, Hui-Hui Stavretis, Shelby E. Hunter, Seth C. Zhang, Yi-Quan Chen, Xue-Tai Sun, Yi-Chen Wang, Zhenxing Song, You Podlesnyak, Andrey A. Ouyang, Zhong-Wen Xue, Zi-Ling TI Slow Magnetic Relaxations in Cobalt(II) Tetranitrate Complexes. Studies of Magnetic. Anisotropy by Inelastic Neutron Scattering and High-Frequency and High-Field EPR Spectroscopy SO INORGANIC CHEMISTRY LA English DT Article ID SINGLE-MOLECULE MAGNETS; TRANSITION-METAL-COMPLEXES; EASY-PLANE ANISOTROPY; ZERO-FIELD; ION-MAGNET; CO(II) COMPLEXES; ELECTRONIC-STRUCTURE; ENERGY BARRIER; PHOTOCHROMIC BEHAVIOR; MONONUCLEAR FE(III) AB Three mononuclear cobalt(II) tetranitrate complexes (A)2[Co(NO3)(4)] with different countercations, Ph4P+ (1), MePh3P+ (2), and Ph4As+ (3), have been synthesized and studied by X-ray single-crystal diffraction, magnetic measurements, inelastic neutron scattering (INS), high-frequency and high-field EPR (HF-EPR) spectroscopy, and theoretical calculations. The X-ray diffraction studies reveal that the structure of the tetranitrate cobalt anion varies with the countercation. 1 and 2 exhibit highly irregular seven coordinate geometries, while the central Co(II) ion of 3 is in a distorted-dodecahedral configuration. The sole magnetic transition observed in the INS spectroscopy of 1-3 corresponds to the zero-field splitting (2(D-2 + 3E(2))(1/2)) from 22.5(2) cm(-1) in 1 to 26.6(3) cm(-1) in 2 and 11.1(5) cm(-1) in 3. The positive sign of the D value, and hence the easy-plane magnetic anisotropy, was demonstrated for 1 by INS studies under magnetic fields and HF-EPR spectroscopy. The combined analyses of INS and HF-EPR data yield the D values as +10.90(3), +12.74(3), and +4.50(3) cm(-1) for 1-3, respectively. Frequency- and temperature-dependent alternating-current magnetic susceptibility measurements reveal the slow magnetization relaxation in 1 and 2 at an applied dc field of 600 Oe, which is a characteristic of field-induced single-molecule magnets (SMMs). The electronic structures and the origin of magnetic anisotropy of 1-3 were revealed by calculations at the CASPT2/NEVPT2 level. C1 [Chen, Lei; Cui, Hui-Hui; Chen, Xue-Tai; Song, You] Nanjing Univ, State Key Lab Coordinat Chem, Sch Chem & Chem Engn, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210023, Jiangsu, Peoples R China. [Stavretis, Shelby E.; Hunter, Seth C.; Xue, Zi-Ling] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Zhang, Yi-Quan] Nanjing Normal Univ, Sch Phys Sci & Technol, Jiangsu Key Lab NSLSCS, Nanjing 210023, Jiangsu, Peoples R China. [Sun, Yi-Chen; Wang, Zhenxing; Ouyang, Zhong-Wen] Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China. [Podlesnyak, Andrey A.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Chen, XT (reprint author), Nanjing Univ, State Key Lab Coordinat Chem, Sch Chem & Chem Engn, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210023, Jiangsu, Peoples R China.; Xue, ZL (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Zhang, YQ (reprint author), Nanjing Normal Univ, Sch Phys Sci & Technol, Jiangsu Key Lab NSLSCS, Nanjing 210023, Jiangsu, Peoples R China.; Wang, ZX (reprint author), Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China.; Podlesnyak, AA (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. EM zhangyiquan@njnu.edu.cn; xtchen@netra.nju.edu.cn; zxwang@hust.edu.cn; podlesnyakaa@ornl.gov; xue@utk.edu FU National Basic Research Program of China [2013CB922102]; Natural Science Grant of China [21471078]; Natural Science Foundation of Jiangsu Province of China [BK20151542]; U.S. National Science Foundation [CHE-1362548, CHE-1633870]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX We are grateful for financial support from the National Basic Research Program of China (No. 2013CB922102 to X.-T.C. and Y.S.), the Natural Science Grant of China (No. 21471078 to X.-T.C.), the Natural Science Foundation of Jiangsu Province of China (BK20151542), and the U.S. National Science Foundation (CHE-1362548 and CHE-1633870 to Z.L.X.). Acknowledgment is also made to the donors of the American Chemical Society Petroleum Research Fund for partial support of this research. The 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. NR 155 TC 0 Z9 0 U1 24 U2 24 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD DEC 19 PY 2016 VL 55 IS 24 BP 12603 EP 12617 DI 10.1021/acs.inorgchem.6b01544 PG 15 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EF4KQ UT WOS:000390294600019 PM 27989182 ER PT J AU Gullekson, BJ Breshears, AT Brown, MA Essner, JB Baker, GA Walensky, JR Paulenova, A Gelis, AV AF Gullekson, Brian J. Breshears, Andrew T. Brown, M. Alex Essner, Jeremy B. Baker, Gary A. Walensky, Justin R. Paulenova, Alena Gelis, Artem V. TI Extraction of Water and Speciation of Trivalent Lanthanides and Americium in Organophosphorus Extractants SO INORGANIC CHEMISTRY LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; LUMINESCENCE SPECTROSCOPY; COORDINATION CHEMISTRY; TALSPEAK SEPARATIONS; ACTINIDE COMPLEXES; ELEMENTS; NEODYMIUM(III); TRANSITIONS; LIQUID; HDEHP AB Complexes of the trivalent lanthanides and Am with di-2-ethylhexylphosphoric acid (HDEHP) dissolved in an aliphatic diluent were probed with UVvis, X-ray absorption fine structure, and time-resolved fluorescence spectroscopy while the water concentration was determined by Karl Fischer titrations. In particular, our work focuses on the Nd-hypersensitive UVvis absorbance region to identify the cause of changing absorbance values at 570 and 583 nm in relation to the pseudooctahedral Nd environment when coordinated with three HDEHP dimers. In contrast to recently reported interpretations, we establish that while impurities have an effect on this electronic transition band, a high water content can cause distortion of the pseudooctahedral symmetry of the six-coordinate Nd, resembling the reported spectra of the seven-coordinate Nd compounds. Extended X-ray absorption fine structure analysis of the Nd in high-concentration HDEHP solutions also points to an increase in the coordination number from 6 to 7. The spectral behavior of other lanthanides (Pr, Ho, Sm, and Er) and Am-III as a function of the HDEHP concentration suggests that water coordination with the metal likely depends on the metals effective charge. Fluorescence data using lifetime studies and excitation and emission spectra support the inclusion of water in the Eu coordination sphere. Further, the role of the effective charge was confirmed by a comparison of the Gibbs free energies of six- and seven-coordinate La-HDEHPH2O and Lu-HDEHPH2O complexes using density functional theory. In contrast, HEH[EHP], the phosphonic acid analogue of HDEHP, exhibits a smaller capacity for water, and the electronic absorption spectra of Nd or Am appear to be unchanged, although the Pr spectra show a noticeable change in intensity as a function of the water content. Electronic absorption extinction coefficients of Am-III, Nd-III, Pr-III, Sm-III, Er-III, and Ho-III as a function of the HDEHP concentration are reported for the first time. C1 [Gullekson, Brian J.; Paulenova, Alena] Oregon State Univ, Sch Nucl Sci & Engn, Corvallis, OR 97331 USA. [Breshears, Andrew T.; Essner, Jeremy B.; Baker, Gary A.; Walensky, Justin R.] Univ Missouri, Dept Chem, Columbia, MO 65211 USA. [Breshears, Andrew T.; Brown, M. Alex; Gelis, Artem V.] Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Gelis, AV (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM gelis@anl.gov RI Baker, Gary/H-9444-2016; OI Baker, Gary/0000-0002-3052-7730; Essner, Jeremy/0000-0002-2500-7968 FU U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; Department of Energy, Office of Nuclear Energy, Sigma Team for Advanced Actinide Recover, and Nuclear Energy University Program [DE-NE0000720]; Office of the Chief Human Capital Officer of the Nuclear Regulatory Commission [NRC-HQ-15-G-0036] FX The submitted manuscript has been created by University of Chicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne National Laboratory, a U.S. Department of Energy Office of Science laboratory, is operated under Contract DE-AC02-06CH11357. This work was funded by the Department of Energy, Office of Nuclear Energy, Sigma Team for Advanced Actinide Recover, and Nuclear Energy University Program (Award DE-NE0000720). The computation for this work was performed on the high-performance computing infrastructure provided by Research Computing Support Services at the University of Missouri, Columbia, MO. This work was prepared by The Curators of the University of Missouri under Award NRC-HQ-15-G-0036, from the Office of the Chief Human Capital Officer of the Nuclear Regulatory Commission. The authors thank R. J. Kropf (Argonne) for fruitful XAFS discussions. NR 50 TC 0 Z9 0 U1 12 U2 12 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD DEC 19 PY 2016 VL 55 IS 24 BP 12675 EP 12685 DI 10.1021/acs.inorgchem.6b01756 PG 11 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EF4KQ UT WOS:000390294600027 PM 27989209 ER PT J AU Avila, ML Rehm, KE Almaraz-Calderon, S Ayangeakaa, AD Dickerson, C Hoffman, CR Jiang, CL Kay, BP Lai, J Nusair, O Pardo, RC Santiago-Gonzalez, D Talwar, R Ugalde, C AF Avila, M. L. Rehm, K. E. Almaraz-Calderon, S. Ayangeakaa, A. D. Dickerson, C. Hoffman, C. R. Jiang, C. L. Kay, B. P. Lai, J. Nusair, O. Pardo, R. C. Santiago-Gonzalez, D. Talwar, R. Ugalde, C. TI Experimental study of the astrophysically important Na-23(alpha, p)Mg-26 and Na-23(alpha,n)Al-26 reactions SO PHYSICAL REVIEW C LA English DT Article ID THERMONUCLEAR REACTION-RATES; MASSIVE STARS; AL-26; MG-26(P,N)AL-26; ALPHA AB The Na-23(alpha,p)Mg-26 and Na-23(alpha,n)Al-26 reactions are important for our understanding of the Al-26 abundance in massive stars. The aim of this work is to report on a direct and simultaneous measurement of these astrophysically important reactions using an active target system. The reactions were investigated in inverse kinematics using He-4 as the active target gas in the detector. We measured the excitation functions in the energy range of about 2 to 6 MeV in the center of mass. We have found that the cross sections of the Na-23(alpha,p)Mg-26 and the Na-23(alpha,n)Al-26 reactions are in good agreement with previous experiments and with statistical-model calculations. The astrophysical reaction rate of the Na-23(alpha,n)Al-26 reaction has been reevaluated and it was found to be larger than the recommended rate. C1 [Avila, M. L.; Rehm, K. E.; Ayangeakaa, A. D.; Dickerson, C.; Hoffman, C. R.; Jiang, C. L.; Kay, B. P.; Nusair, O.; Pardo, R. C.; Santiago-Gonzalez, D.; Talwar, R.; Ugalde, C.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Almaraz-Calderon, S.] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. [Lai, J.; Santiago-Gonzalez, D.] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA. RP Avila, ML (reprint author), Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. EM mavila@anl.gov FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Nuclear Science [DE-FG02-96ER40978] FX The authors are grateful to Dr. P. Mohr for helpful discussions. 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-AC02-06CH11357. The authors J.L. and D.S.G. acknowledge the support by the U.S. Department of Energy, Office of Science, Office of Nuclear Science, under Grant No. DE-FG02-96ER40978. This research used resources of ANL's ATLAS facility, which is DOE Office of Science User Facility. NR 26 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 DEC 19 PY 2016 VL 94 IS 6 AR 065804 DI 10.1103/PhysRevC.94.065804 PG 5 WC Physics, Nuclear SC Physics GA EF3XM UT WOS:000390258400008 ER PT J AU Bzdak, A Holzmann, R Koch, V AF Bzdak, Adam Holzmann, Romain Koch, Volker TI Multiplicity-dependent and nonbinomial efficiency corrections for particle number cumulants SO PHYSICAL REVIEW C LA English DT Article AB In this article we extend previous work on efficiency corrections for cumulant measurements [Bzdak and Koch, Phys. Rev. C 86, 044904 (2012); 91, 027901 (2015)]. We will discuss the limitations of the methods presented in these papers. Specifically we will consider multiplicity dependent efficiencies as well as nonbinomial efficiency distributions. We will discuss the most simple and straightforward methods to implement those corrections. C1 [Bzdak, Adam] AGH Univ Sci & Technol, Fac Phys & Appl Comp Sci, PL-30059 Krakow, Poland. [Holzmann, Romain] GSI Helmholtzzentrum Schwerionenforsch GmbH, D-64291 Darmstadt, Germany. [Koch, Volker] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. RP Bzdak, A (reprint author), AGH Univ Sci & Technol, Fac Phys & Appl Comp Sci, PL-30059 Krakow, Poland. EM bzdak@fis.agh.edu.pl; r.holzmann@gsi.de; vkoch@lbl.gov FU Ministry of Science and Higher Education (MNiSW); Foundation for Polish Science; National Science Centre (Narodowe Centrum Nauki) [DEC-2014/15/B/ST2/00175, DEC-2013/09/B/ST2/00497]; Office of Nuclear Physics in the US Department of Energy's Office of Science [DE-AC02-05CH11231] FX We thank A. Kalweit and J. Thaeder for useful discussions. We also thank the HIC for FAIR and ExtreMe Matter Institute (EMMI) for support to attend two workshops where this work was initiated. A.B. was supported by the Ministry of Science and Higher Education (MNiSW), by funding from the Foundation for Polish Science, and by the National Science Centre (Narodowe Centrum Nauki), Grant No. DEC-2014/15/B/ST2/00175, and in part by DEC-2013/09/B/ST2/00497. V.K. was supported by the Office of Nuclear Physics in the US Department of Energy's Office of Science under Contract No. DE-AC02-05CH11231. NR 17 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 DEC 19 PY 2016 VL 94 IS 6 AR 064907 DI 10.1103/PhysRevC.94.064907 PG 8 WC Physics, Nuclear SC Physics GA EF3XM UT WOS:000390258400006 ER PT J AU Mumpower, MR Kawano, T Moller, P AF Mumpower, M. R. Kawano, T. Moller, P. TI Neutron-gamma competition for beta-delayed neutron emission SO PHYSICAL REVIEW C LA English DT Article ID DECAY HALF-LIVES; STRENGTH FUNCTIONS; NUCLEAR PROPERTIES; MODEL; FORMULA; REGION; TALYS AB We present a coupled quasiparticle random phase approximation and Hauser-Feshbach (QRPA+HF) model for calculating delayed particle emission. This approach uses microscopic nuclear structure information, which starts with Gamow-Teller strength distributions in the daughter nucleus and then follows the statistical decay until the initial available excitation energy is exhausted. Explicitly included at each particle emission stage is gamma-ray competition. We explore this model in the context of neutron emission of neutron-rich nuclei and find that neutron gamma competition can lead to both increases and decreases in neutron emission probabilities, depending on the system considered. A second consequence of this formalism is a prediction of more neutrons on average being emitted after beta decay for nuclei near the neutron drip line compared to models that do not consider the statistical decay. C1 [Mumpower, M. R.; Kawano, T.; Moller, P.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Mumpower, MR (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM mumpower@lanl.gov FU National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396] FX We thank Iris Dillmann for helpful discussions and her student, Stephine Ciccone, for providing a database of recent Pjn measurements. We thank Scott Marley for helpful discussions regarding current experimental techniques. This work was 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. This manuscript is available through the Los Alamos Unclassified Reports system via LA-UR-16-25845. NR 35 TC 1 Z9 1 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 DEC 19 PY 2016 VL 94 IS 6 AR 064317 DI 10.1103/PhysRevC.94.064317 PG 8 WC Physics, Nuclear SC Physics GA EF3XM UT WOS:000390258400001 ER PT J AU Li, C Li, T Cai, XX Sun, XS AF Li, Cong Li, Tao Cai, Xiaoxia Sun, Xiuzhi Susan TI Substantially reinforcing plant oil-based materials via cycloaliphatic epoxy with double bond-bridged structure SO POLYMER LA English DT Article DE Plant oil; Reinforcement; Double bond ID PHOTOINITIATED CATIONIC-POLYMERIZATION; RING-CLOSING METATHESIS; OLEFIN METATHESIS; ADMET POLYMERIZATION; CROSS-METATHESIS; COVALENT RADII; POLYURETHANE; EPOXIDES; CATALYST; LIGANDS AB A diepoxide ((E)-1,2-di(7- oxabicyclo [ 4.1.0]heptan-3-yl)ethane, named DCE), possessing two cyclohexane rings bridged by a double bond was obtained via self-metathesis approach. This unique epoxy structure shows great potential in substantially overcoming the poor performances of plant oil materials in thermal and mechanical aspects. The molecular structure of DCE is more compact and regular than the commercial 3,4-epoxycyclohexylmethyl-3,4-epoxycyclohexanecarboxylate (ECHM) and was evidenced by the small-/wide-angle X-ray scattering. After conetwork was built between epoxidized soybean oil (ESO) and DCE, stiff crosslinks were created through the double bonds of DCE, which restricts the backbone rotation of ESO (P-ESO) networks. DCE-rich domains with dimensions ranging from 0.5 to 2 mu m were observed with the increase of DCE, revealed by atomic force microscopy (AFM) phase image and voltage-distance curve. These DCE-rich domains act as micro-scale reinforcements homogenously dispersed in the ESO matrix, effectively sustaining the applied stress and preventing the chain break from high force loading. Compared to P-ESO, the co-polymerized ESO-DCE at 30 wt % DCE loading showed tensile strength of 62 MPa and glass transition temperature of 163 degrees C that are much higher than 4 MPa and 10 degrees C for P-ESO, respectively. ECHM also showed significant reinforcement effects on the thermal and mechanical properties of ESO, but DCE's reinforcement effects is doubled compared to ECHM. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Li, Cong; Cai, Xiaoxia; Sun, Xiuzhi Susan] Kansas State Univ, Dept Grain Sci & Ind, Biomat & Technol Lab, BIVAP Innovat Ctr, 1980 Kimball Ave, Manhattan, KS 66506 USA. [Sun, Xiuzhi Susan] Kansas State Univ, Dept Biol & Agr Engn, Manhattan, KS 66506 USA. [Li, Tao] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Sun, XS (reprint author), Kansas State Univ, Dept Grain Sci & Ind, Biomat & Technol Lab, BIVAP Innovat Ctr, 1980 Kimball Ave, Manhattan, KS 66506 USA. EM xss@ksu.edu FU USDA-NIFA Biomass Research and Development Initiative program [2012-10006-20230]; DOE Office of Science by Argonne National Laboratory [2012-10006-20230, DE-AC02-06CH11357] FX This is the contribution No. 16-290-J from the Kansas Agricultural Experimental Station. Financial support was provided by the USDA-NIFA Biomass Research and Development Initiative program (Grant No. 2012-10006-20230). The SAXS/WAXS experiments 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 (Grant No. 2012-10006-20230). NR 34 TC 0 Z9 0 U1 11 U2 11 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0032-3861 EI 1873-2291 J9 POLYMER JI Polymer PD DEC 19 PY 2016 VL 107 BP 19 EP 28 DI 10.1016/j.polymer.2016.10.014 PG 10 WC Polymer Science SC Polymer Science GA EE7AF UT WOS:000389765500003 ER PT J AU Bobbitt, JM Mendivelso-Perez, D Smith, EA AF Bobbitt, Jonathan M. Mendivelso-Perez, Deyny Smith, Emily A. TI Scanning angle Raman spectroscopy: A nondestructive method for simultaneously determining mixed polymer fractional composition and film thickness SO POLYMER LA English DT Article DE Vibrational spectroscopy; Thin polymer films; Mixed polymer fractional composition ID BIOMEDICAL APPLICATIONS; BLEND; CRYSTALLIZATION; PHOTOVOLTAICS; FABRICATION; RESOLUTION AB A scanning angle (SA) Raman spectroscopy method was developed to simultaneously measure the chemical composition and thickness of waveguide mixed polymer films with varying fractional compositions. In order to test the method, six films of polystyrene-block-poly(methyl methacrylate), some mixed with poly(methyl methacrylate) homopolymer (PS-b-PMMA: PMMA), and two films of poly(2-vinylnapthalene)-block-poly(methyl methacrylate) (P2VN-b-PMMA) were prepared. The film thickness ranged from 495 to 971 nm. The chemical composition and thickness of PS-b-PMMA: PMMA films was varied by the addition of the PMMA homopolymer and annealing the films in acetone. SA Raman peak amplitude ratios (1001 cm(-1) for PS, 812 cm(-1) for PMMA, and 1388 cm(-1) for P2VN) were used to calculate the refractive index of the polymer film, an input parameter in calculations of the sum square electric field (SSEF). The film thickness was determined by SSEF models of the experimental Raman amplitudes versus the incident angle of light. The average film thickness determined by the developed SA Raman spectroscopy method was within 5% of the value determined by optical profilometry. SA Raman spectroscopy will be useful for in situ label-free analyses of mixed polymer waveguide films. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Smith, Emily A.] US DOE, Ames Lab, Ames, IA 50011 USA. Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Smith, EA (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA. EM esmith1@iastale.edu FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division; U.S. DOE by Iowa State University [DE-AC02-07CH11358] FX This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. The research was performed at the Ames Laboratory, which is operated for the U.S. DOE by Iowa State University under contract # DE-AC02-07CH11358. NR 36 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 0032-3861 EI 1873-2291 J9 POLYMER JI Polymer PD DEC 19 PY 2016 VL 107 BP 82 EP 88 DI 10.1016/j.polymer.2016.10.063 PG 7 WC Polymer Science SC Polymer Science GA EE7AF UT WOS:000389765500010 ER PT J AU Oded, M Kelly, ST Gilles, MK Muller, AHE Shenhar, R AF Oded, Meirav Kelly, Stephen T. Gilles, Mary K. Mueller, Axel H. E. Shenhar, Roy TI From dots to doughnuts: Two-dimensionally confined deposition of polyelectrolytes on block copolymer templates SO POLYMER LA English DT Article DE Block copolymers; Layer-by-layer deposition; Patterning; Polyelectrolytes; Self-assembly ID LAYER-BY-LAYER; CATIONIC BIPOLAR AMPHIPHILES; ULTRATHIN MULTILAYER FILMS; SELF-ASSEMBLY PROCESS; X-RAY MICROSCOPY; THIN-FILMS; CONSECUTIVE ADSORPTION; SELECTIVE DEPOSITION; NANOPARTICLE ARRAYS; CHARGED SURFACES AB The combination of block copolymer templating with electrostatic self-assembly provides a simple and robust method for creating nano-patterned polyelectrolyte multilayers over large areas. The deposition of the first polyelectrolyte layer provides important insights on the initial stages of multilayer buildup. Here, we focus on two-dimensionally confined "dots" patterns afforded by block copolymer films featuring hexagonally-packed cylinders that are oriented normal to the substrate. Rendering the cylinder caps positively charged enables the selective deposition of negatively charged polyelectrolytes on them under salt-free conditions. The initially formed polyelectrolyte nanostructures adopt a toroidal ("doughnut") shape, which results from retraction of dangling polyelectrolyte segments into the "dots" upon drying. With increasing exposure time to the polyelectrolyte solution, the final shape of the deposited polyelectrolyte transitions from a doughnut to a hemisphere. These insights would enable the creation of patterned polyelectrolyte multilayers with increased control over adsorption selectivity of the additional incoming polyelectrolytes. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Oded, Meirav; Shenhar, Roy] Hebrew Univ Jerusalem, Inst Chem, IL-9190401 Jerusalem, Israel. [Oded, Meirav; Shenhar, Roy] Hebrew Univ Jerusalem, Ctr Nanosci & Nanotechnol, IL-9190401 Jerusalem, Israel. [Kelly, Stephen T.; Gilles, Mary K.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Mueller, Axel H. E.] Johannes Gutenberg Univ Mainz, Inst Organ Chem, D-55099 Mainz, Germany. [Kelly, Stephen T.] Carl Zeiss Xray Microscopy Inc, Pleasanton, CA 94588 USA. RP Shenhar, R (reprint author), Hebrew Univ Jerusalem, Inst Chem, IL-9190401 Jerusalem, Israel.; Shenhar, R (reprint author), Hebrew Univ Jerusalem, Ctr Nanosci & Nanotechnol, IL-9190401 Jerusalem, Israel. EM roys@huji.ac.il FU Harry and Sylvia Hoffman Leadership and Responsibility Program; Dalia and Dan Maydan Fellowship; U.S. Department of Energy [DE-AC02-05CH11231]; Condensed Phase and Interfacial Molecular Sciences Program of U.S. Department of Energy FX M.O. thanks the Harry and Sylvia Hoffman Leadership and Responsibility Program, and the Dalia and Dan Maydan Fellowship for financial support. The Advanced Light Source (ALS) at Lawrence Berkeley National Laboratory (LBNL) 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. M.K.G., S.T.K and Beamline 11.0.2 were supported by the same contract as well as the Condensed Phase and Interfacial Molecular Sciences Program of the U.S. Department of Energy. The authors thank Dr. Vitaly Gutkin for assistance with the XPS measurements. NR 63 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 0032-3861 EI 1873-2291 J9 POLYMER JI Polymer PD DEC 19 PY 2016 VL 107 BP 406 EP 414 DI 10.1016/j.polymer.2016.07.016 PG 9 WC Polymer Science SC Polymer Science GA EE7AF UT WOS:000389765500044 ER PT J AU Hoffman, MJ Andrews, LC Price, SA Catania, GA Neumann, TA Luthi, MP Gulley, J Ryser, C Hawley, RL Morriss, B AF Hoffman, Matthew J. Andrews, Lauren C. Price, Stephen A. Catania, Ginny A. Neumann, Thomas A. Luthi, Martin P. Gulley, Jason Ryser, Claudia Hawley, Robert L. Morriss, Blaine TI Greenland subglacial drainage evolution regulated by weakly connected regions of the bed SO NATURE COMMUNICATIONS LA English DT Article ID SUPRAGLACIAL LAKE DRAINAGE; HAUT GLACIER DAROLLA; ICE-SHEET; WATER-PRESSURE; SURFACE MELT; SOUTHWEST GREENLAND; SEASONAL-CHANGES; WEST GREENLAND; SYSTEM; VELOCITY AB Penetration of surface meltwater to the bed of the Greenland Ice Sheet each summer causes an initial increase in ice speed due to elevated basal water pressure, followed by slowdown in late summer that continues into fall and winter. While this seasonal pattern is commonly explained by an evolution of the subglacial drainage system from an inefficient distributed to efficient channelized configuration, mounting evidence indicates that subglacial channels are unable to explain important aspects of hydrodynamic coupling in late summer and fall. Here we use numerical models of subglacial drainage and ice flow to show that limited, gradual leakage of water and lowering of water pressure in weakly connected regions of the bed can explain the dominant features in late and post melt season ice dynamics. These results suggest that a third weakly connected drainage component should be included in the conceptual model of subglacial hydrology. C1 [Hoffman, Matthew J.; Price, Stephen A.] Los Alamos Natl Lab, Fluid Dynam & Solid Mech Grp, Los Alamos, NM 87545 USA. [Andrews, Lauren C.; Neumann, Thomas A.] NASA, Goddard Space Flight Ctr, Cryospher Sci Lab, Greenbelt, MD 20771 USA. [Catania, Ginny A.] Univ Texas Austin, Jackson Sch Geosci, Inst Geophys, Austin, TX 78758 USA. [Catania, Ginny A.] Univ Texas Austin, Dept Geol Sci, Jackson Sch Geosci, Austin, TX 78758 USA. [Luthi, Martin P.] Univ Zurich, Glaciol & Geomorphodynam Grp, Dept Geog, CH-8057 Zurich, Switzerland. [Gulley, Jason] Univ S Florida, Sch Geosci, Tampa, FL 33620 USA. [Ryser, Claudia] Swiss Fed Inst Technol, Lab Hydraul Hydrol & Glaciol, CH-8093 Zurich, Switzerland. [Hawley, Robert L.] Dartmouth Coll, Dept Earth Sci, Hanover, NH 03755 USA. [Morriss, Blaine] Cold Reg Res & Engn Lab, Hanover, NH 03755 USA. RP Hoffman, MJ (reprint author), Los Alamos Natl Lab, Fluid Dynam & Solid Mech Grp, Los Alamos, NM 87545 USA. EM mhoffman@lanl.gov RI Neumann, Thomas/D-5264-2012; Catania, Ginny/B-9787-2008; Andrews, Lauren/D-8274-2017 OI Andrews, Lauren/0000-0003-3727-4737 FU Laboratory Directed Research and Development Early Career Research Program (LDRD-ECR) at Los Alamos National Laboratory, Climate Modeling Programs within the U.S. Department of Energy Office of Science; National Science Foundation [ANT-0424589]; National Science Foundation Division of Earth Sciences (EAR) Postdoctoral Fellowship [0946767]; United States National Science Foundation [OPP-0908156, OPP-0909454]; Swiss National Science Foundation [200021_127197]; National Geographic Society [9067-12]; NASA Cryospheric Sciences FX This work was supported by a grant to M.J.H. from the Laboratory Directed Research and Development Early Career Research Program (LDRD-ECR) at Los Alamos National Laboratory, Climate Modeling Programs within the U.S. Department of Energy Office of Science, and by the National Science Foundation, under grant ANT-0424589 to the Center for Remote Sensing of Ice Sheets (CReSIS). L.C.A. was supported by an appointment to the NASA Postdoctoral Program at the Goddard Space Flight Center, administered by Universities Space Research Association under contract with NASA, and UTIG Ewing-Worzel and Gale White Graduate Student Fellowships. J.G. was supported by National Science Foundation Division of Earth Sciences (EAR) Postdoctoral Fellowship (No. 0946767). Fieldwork resulting in the presented observations was supported by United States National Science Foundation grants OPP-0908156 and OPP-0909454, Swiss National Science Foundation grant 200021_127197, National Geographic Society grant 9067-12 and NASA Cryospheric Sciences. NR 65 TC 1 Z9 1 U1 20 U2 20 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 DEC 19 PY 2016 VL 7 AR 13903 DI 10.1038/ncomms13903 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE8NJ UT WOS:000389882400001 PM 27991518 ER PT J AU Kumar, MA Beyerlein, IJ McCabe, RJ Tome, CN AF Kumar, M. Arul Beyerlein, I. J. McCabe, R. J. Tome, C. N. TI Grain neighbour effects on twin transmission in hexagonal close-packed materials SO NATURE COMMUNICATIONS LA English DT Article ID AZ31 MAGNESIUM ALLOY; STRUCTURAL INTERPRETATION; COMPATIBILITY FACTOR; DEFORMATION TWINS; NUCLEATION; HCP; GROWTH; ZR; BOUNDARIES; MORPHOLOGY AB Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip. We show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti. C1 [Kumar, M. Arul; McCabe, R. J.; Tome, C. N.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Beyerlein, I. J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Kumar, MA (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. EM marulkr@lanl.gov FU U.S. Department of Energy, Office of Basic Energy Sciences [FWP 06SCPE401] FX The authors are grateful to Dr Ricardo Lebensohn for making available the FFT-EVPSC code used here for the simulations. This work is fully funded by the U.S. Department of Energy, Office of Basic Energy Sciences Project FWP 06SCPE401. NR 39 TC 0 Z9 0 U1 12 U2 12 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC 19 PY 2016 VL 7 AR 13826 DI 10.1038/ncomms13826 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE8MT UT WOS:000389880700001 ER PT J AU Song, Y Yamani, Z Cao, CD Li, Y Zhang, CL Chen, JS Huang, QZ Wu, H Tao, J Zhu, YM Tian, W Chi, SX Cao, HB Huang, YB Dantz, M Schmitt, T Yu, R Nevidomskyy, AH Morosan, E Si, QM Dai, PC AF Song, Yu Yamani, Zahra Cao, Chongde Li, Yu Zhang, Chenglin Chen, Justin S. Huang, Qingzhen Wu, Hui Tao, Jing Zhu, Yimei Tian, Wei Chi, Songxue Cao, Huibo Huang, Yao-Bo Dantz, Marcus Schmitt, Thorsten Yu, Rong Nevidomskyy, Andriy H. Morosan, Emilia Si, Qimiao Dai, Pengcheng TI A Mott insulator continuously connected to iron pnictide superconductors SO NATURE COMMUNICATIONS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTIVITY; ANTIFERROMAGNETIC INSULATOR; CHALCOGENIDES; ORDER AB Iron-based superconductivity develops near an antiferromagnetic order and out of a bad-metal normal state, which has been interpreted as originating from a proximate Mott transition. Whether an actual Mott insulator can be realized in the phase diagram of the iron pnictides remains an open question. Here we use transport, transmission electron microscopy, X-ray absorption spectroscopy, resonant inelastic X-ray scattering and neutron scattering to demonstrate that NaFe1-xCuxAs near x approximate to 0.5 exhibits real space Fe and Cu ordering, and are antiferromagnetic insulators with the insulating behaviour persisting above the Ne ' el temperature, indicative of a Mott insulator. On decreasing x from 0.5, the antiferromagnetic- ordered moment continuously decreases, yielding to superconductivity similar to x = 0.05. Our discovery of a Mott-insulating state in NaFe1-xCuxAs thus makes it the only known Fe-based material, in which superconductivity can be smoothly connected to the Mott-insulating state, highlighting the important role of electron correlations in the high-T-c superconductivity. C1 [Song, Yu; Cao, Chongde; Li, Yu; Zhang, Chenglin; Chen, Justin S.; Nevidomskyy, Andriy H.; Morosan, Emilia; Si, Qimiao; Dai, Pengcheng] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. [Yamani, Zahra] Chalk River Labs, Canadian Neutron Beam Ctr, Chalk River, ON K0J 1J0, Canada. [Cao, Chongde] Northwestern Polytech Univ, Dept Appl Phys, Xian 710072, Peoples R China. [Huang, Qingzhen; Wu, Hui] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Wu, Hui] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. [Tao, Jing; Zhu, Yimei] Brookhaven Natl Natl Lab, Dept Condensed Matter Phys & Mat Sci, Upton, NY 11973 USA. [Tian, Wei; Chi, Songxue; Cao, Huibo] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Huang, Yao-Bo; Dantz, Marcus; Schmitt, Thorsten] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland. [Huang, Yao-Bo] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Huang, Yao-Bo] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Yu, Rong] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China. [Yu, Rong] Renmin Univ China, Beijing Key Lab Optoelect Funct Mat & Micronano D, Beijing 100872, Peoples R China. [Yu, Rong] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Yu, Rong] Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. RP Si, QM; Dai, PC (reprint author), Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. EM qmsi@rice.edu; pdai@rice.edu RI Dai, Pengcheng /C-9171-2012; Wu, Hui/C-6505-2008; Schmitt, Thorsten/A-7025-2010 OI Dai, Pengcheng /0000-0002-6088-3170; Wu, Hui/0000-0003-0296-5204; FU U.S. DOE, BES [DE-SC0012311]; Robert A. Welch Foundation [C-1839, C-1818, C-1411]; U.S. NSF [DMR-1350237, DMR-1611392]; Alexander von Humboldt Foundation; DOD PECASE; U.S. DOE, BES; Materials Sciences and Engineering Division [DE-AC02-98CH10886]; Scientific User Facilities Division, Office of BES, U.S. DOE; Swiss National Science Foundation within the D-A-CH programme (SNSF Research) [200021L 141325]; National Science Foundation of China [11374361]; Fundamental Research Funds for the Central Universities; Research Funds of Remnin University of China [14XNLF08]; National Natural Science Foundation of China [51471135]; National Key Research and Development Program of China [2016YFB1100101]; Shaanxi International Cooperation Program FX We thank X.H. Chen, B.J. Campbell and Lijun Wu for helpful discussions, Leland Harriger, Scott Carr, Weiyi Wang and Binod K. Rai for assisting with some experiments. The singlecrystal growth and neutron scattering work at Rice is supported by the U.S. DOE, BES under contract no. DE-SC0012311 (P.D.). A part of the material synthesis work at Rice is supported by the Robert A. Welch Foundation Grant No. C-1839 (P.D.). The theoretical work at Rice was in part supported by the Robert A. Welch Foundation Grant No. C-1818 (A.H.N.), C-1411 (Q.S), by U.S. NSF grants DMR-1350237 (A.H.N.) and DMR-1611392 (Q.S.), and by the Alexander von Humboldt Foundation (Q.S.). E.M. and J.C. acknowledge support from the DOD PECASE. The electron microscopy study at Brookhaven National Laboratory was supported by the U.S. DOE, BES, by the Materials Sciences and Engineering Division under Contract No. DE-AC02-98CH10886. The use of ORNL's High Flux Isotope Reactor was sponsored by the Scientific User Facilities Division, Office of BES, U.S. DOE. XAS and RIXS experiments have been performed at the Advanced Resonant Spectroscopy beamline of the Swiss Light Source at the Paul Scherrer Institute. T.S and M.D. acknowledge funding through the Swiss National Science Foundation within the D-A-CH programme (SNSF Research Grant 200021L 141325). R.Y. acknowledges the support from the National Science Foundation of China Grant number 11374361, and the Fundamental Research Funds for the Central Universities and the Research Funds of Remnin University of China Grant number 14XNLF08. C.C. acknowledges the support from the National Natural Science Foundation of China Grant No. 51471135, the National Key Research and Development Program of China Grant No. 2016YFB1100101 and Shaanxi International Cooperation Program. NR 50 TC 0 Z9 0 U1 20 U2 20 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 DEC 19 PY 2016 VL 7 AR 13879 DI 10.1038/ncomms13879 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE8NG UT WOS:000389882100001 PM 27991514 ER PT J AU Godinez, HC Yu, Y Lawrence, E Henderson, MG Larsen, B Jordanova, VK AF Godinez, H. C. Yu, Y. Lawrence, E. Henderson, M. G. Larsen, B. Jordanova, V. K. TI Ring current pressure estimation with RAM-SCB using data assimilation and Van Allen Probe flux data SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article DE ring current; data assimilation; Van Allen Probes ID ENSEMBLE KALMAN FILTER; BELT DATA ASSIMILATION; MODEL; STORM; CODE; PROTON AB Capturing and subsequently modeling the influence of tail plasma injections on the inner magnetosphere is important for understanding the formation and evolution of the ring current. In this study, the ring current distribution is estimated with the Ring Current-Atmosphere Interactions Model with Self-Consistent Magnetic field (RAM-SCB) using, for the first time, data assimilation techniques and particle flux data from the Van Allen Probes. The state of the ring current within the RAM-SCB model is corrected via an ensemble based data assimilation technique by using proton flux from one of the Van Allen Probes, to capture the enhancement of the ring current following an isolated substorm event on 18 July 2013. The results show significant improvement in the estimation of the ring current particle distributions in the RAM-SCB model, leading to better agreement with observations. This newly implemented data assimilation technique in the global modeling of the ring current thus provides a promising tool to improve the characterization of particle distribution in the near-Earth regions. C1 [Godinez, H. C.; Yu, Y.; Lawrence, E.; Henderson, M. G.; Larsen, B.; Jordanova, V. K.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Yu, Y.] Beihang Univ, Sch Space & Environm, Beijing, Peoples R China. RP Yu, Y (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87544 USA.; Yu, Y (reprint author), Beihang Univ, Sch Space & Environm, Beijing, Peoples R China. EM yiqunyu17@gmail.com RI Yu, Yiqun/E-2710-2012; Henderson, Michael/A-3948-2011; OI Yu, Yiqun/0000-0002-1013-6505; Henderson, Michael/0000-0003-4975-9029; Jordanova, Vania/0000-0003-0475-8743 FU Laboratory Directed Research and Development program within Los Alamos National Laboratory; JHU/APL under NASA [967399, NAS5-01072]; [NSFC-41574156] FX This research was conducted as part of the Space Hazards Induced near Earth by Large, Dynamic Storms (SHIELDS) project, funded by the Laboratory Directed Research and Development program within Los Alamos National Laboratory. We also acknowledge partial support by JHU/APL contract 967399 under NASA's prime contract NAS5-01072. Yu is supported by NSFC-41574156 while at Beihang University. We thank the RBSP-ECT team for providing Van Allen Probes data used in this study (http://www.rbsp-ect.lanl.gov). We also thank OMNIWeb from NASA Goddard Space Flight Center for providing the solar wind observation data and geomagnetic indices. Numerical data are available from the lead author upon request. NR 36 TC 1 Z9 1 U1 1 U2 1 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD DEC 16 PY 2016 VL 43 IS 23 BP 11948 EP 11956 DI 10.1002/2016GL071646 PG 9 WC Geosciences, Multidisciplinary SC Geology GA EI5DU UT WOS:000392515000006 ER PT J AU Mills, CM Cassano, JJ Cassano, EN AF Mills, Catrin M. Cassano, John J. Cassano, Elizabeth N. TI Midlatitude atmospheric responses to Arctic sensible heat flux anomalies in Community Climate Model, Version 4 SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article DE sensible heat flux; self-organizing maps; SOMs; Arctic climate; midlatitudes ID SEA-ICE LOSS; AMPLIFICATION; IMPACTS; WEATHER AB Possible linkages between Arctic sea ice loss and midlatitude weather are strongly debated in the literature. We analyze a coupled model simulation to assess the possibility of Arctic ice variability forcing a midlatitude response, ensuring consistency between atmosphere, ocean, and ice components. We work with weekly running mean daily sensible heat fluxes with the self-organizing map technique to identify Arctic sensible heat flux anomaly patterns and the associated atmospheric response, without the need of metrics to define the Arctic forcing or measure the midlatitude response. We find that low-level warm anomalies during autumn can build planetary wave patterns that propagate downstream into the midlatitudes, creating robust surface cold anomalies in the eastern United States. C1 [Mills, Catrin M.] Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Mills, Catrin M.; Cassano, John J.; Cassano, Elizabeth N.] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA. [Cassano, John J.] Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA. RP Mills, CM (reprint author), Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. EM catrin.mills@pnnl.gov OI CASSANO, JOHN/0000-0003-3176-3978 FU NASA [NNX14AH89G]; University of Colorado Cooperative Institute for Research in Environmental Sciences (CIRES) Visiting Fellows program; DOE, Office of Science, Biological and Environmental Research as part of the Regional and Global Climate Modeling program; DOE by Battelle Memorial Institute [DE-AC05-76RLO1830] FX This work was supported in part by NASA grant NNX14AH89G and the University of Colorado Cooperative Institute for Research in Environmental Sciences (CIRES) Visiting Fellows program. C. Mills also acknowledges support from the DOE, Office of Science, Biological and Environmental Research as part of the Regional and Global Climate Modeling program. The Pacific Northwest National Laboratory (PNNL) is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RLO1830. The NCAR CCSM4 model output used for the analysis is available at http://www.cesm.ucar.edu/experiments/cesm1.0/. We thank the two anonymous reviewers for their time and useful comments that helped improve this manuscript. NR 33 TC 1 Z9 1 U1 4 U2 4 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD DEC 16 PY 2016 VL 43 IS 23 BP 12270 EP 12277 DI 10.1002/2016GL071356 PG 8 WC Geosciences, Multidisciplinary SC Geology GA EI5DU UT WOS:000392515000028 ER PT J AU Kayode, O Wang, RY Pendlebury, DF Cohen, I Henin, RD Hockla, A Soares, AS Papo, N Caulfield, TR Radisky, ES AF Kayode, Olumide Wang, Ruiying Pendlebury, Devon F. Cohen, Itay Henin, Rachel D. Hockla, Alexandra Soares, Alexei S. Papo, Niv Caulfield, Thomas R. Radisky, Evette S. TI An Acrobatic Substrate Metamorphosis Reveals a Requirement for Substrate Conformational Dynamics in Trypsin Proteolysis SO JOURNAL OF BIOLOGICAL CHEMISTRY LA English DT Article ID STEERED MOLECULAR-DYNAMICS; SERINE-PROTEASE MECHANISM; PEPTIDE-BOND; REPLICA-EXCHANGE; LIMITED PROTEOLYSIS; HUMAN MESOTRYPSIN; ENERGY LANDSCAPE; CATIONIC TRYPSIN; ENZYME CATALYSIS; INHIBITOR AB The molecular basis of enzyme catalytic power and specificity derives from dynamic interactions between enzyme and substrate during catalysis. Although considerable effort has been devoted to understanding how conformational dynamics within enzymes affect catalysis, the role of conformational dynamics within protein substrates has not been addressed. Here, we examine the importance of substrate dynamics in the cleavage of Kunitz-bovine pancreatic trypsin inhibitor protease inhibitors by mesotrypsin, finding that the varied conformational dynamics of structurally similar substrates can profoundly impact the rate of catalysis. A 1.4-angstrom crystal structure of a mesotrypsin-product complex formed with a rapidly cleaved substrate reveals a dramatic conformational change in the substrate upon proteolysis. By using long all-atom molecular dynamics simulations of acyl-enzyme intermediates with proteolysis rates spanning 3 orders of magnitude, we identify global and local dynamic features of substrates on the nanosecond-microsecond time scale that correlate with enzymatic rates and explain differential susceptibility to proteolysis. By integrating multiple enhanced sampling methods for molecular dynamics, we model a viable conformational pathway between substrate-like and product-like states, linking substrate dynamics on the nanosecond-microsecond time scale with large collective substrate motions on the much slower time scale of catalysis. Our findings implicate substrate flexibility as a critical determinant of catalysis. C1 [Kayode, Olumide; Wang, Ruiying; Pendlebury, Devon F.; Henin, Rachel D.; Hockla, Alexandra; Radisky, Evette S.] Mayo Clin, Coll Med, Dept Canc Biol, Jacksonville, FL 32224 USA. [Caulfield, Thomas R.] Mayo Clin, Coll Med, Dept Neurosci, Jacksonville, FL 32224 USA. [Cohen, Itay; Papo, Niv] Ben Gurion Univ Negev, Dept Biotechnol Engn, IL-84105 Beer Sheva, Israel. [Cohen, Itay; Papo, Niv] Ben Gurion Univ Negev, Natl Inst Biotechnol Negev, IL-84105 Beer Sheva, Israel. [Soares, Alexei S.] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. [Pendlebury, Devon F.] Univ Michigan, Program Chem Biol, Ann Arbor, MI 48109 USA. RP Caulfield, TR (reprint author), Mayo Clin, Dept Neurosci, 310 Birdsall Bldg,4500 San Pablo Rd, Jacksonville, FL 32224 USA.; Radisky, ES (reprint author), Mayo Clin, Dept Canc Biol, 310 Griffin Bldg,4500 San Pablo Rd, Jacksonville, FL 32224 USA. EM caulfield.thomas@mayo.edu; radisky.evette@mayo.edu FU National Institutes of Health [R01CA154387]; European Research Council [33604]; Prostate Cancer Foundation FX This work was supported by National Institutes of Health Grant R01CA154387 (to E. S. R.), European Research Council "Ideas Program" ERC-2013-StG Grant 33604 (to N. P.), and a Prostate Cancer Foundation grant (to N. P.). The authors declare that they have no conflicts of interest with the contents of this article. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. NR 79 TC 0 Z9 0 U1 3 U2 3 PU AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA SN 0021-9258 EI 1083-351X J9 J BIOL CHEM JI J. Biol. Chem. PD DEC 16 PY 2016 VL 291 IS 51 BP 26304 EP 26319 DI 10.1074/jbc.M116.758417 PG 16 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EH1ZY UT WOS:000391568200006 PM 27810896 ER PT J AU Radchenko, V Meyer, CAL Engle, JW Naranjo, CM Unc, GA Mastren, T Brugh, M Birnbaum, ER John, KD Nortier, FM Fassbender, ME AF Radchenko, V. Meyer, C. A. L. Engle, J. W. Naranjo, C. M. Unc, G. A. Mastren, T. Brugh, M. Birnbaum, E. R. John, K. D. Nortier, F. M. Fassbender, M. E. TI Separation of Ti-44 from proton irradiated scandium by using solid-phase extraction chromatography and design of Ti-44/(44)sc generator system SO JOURNAL OF CHROMATOGRAPHY A LA English DT Article DE Ti-44; Sc-44g; Scandium metal target; Solid phase extraction chromatography; BDGA; ZR resin ID CYCLOTRON PRODUCTION; IN-VITRO; SC-44; RADIONUCLIDE; PET; RADIOPHARMACEUTICALS; COMPLEXES; ISOTOPE; TARGET; RESIN AB Scandium-44g (half-life 3.97h [1]) shows promise for positron emission tomography (PET) imaging of longer biological processes than that of the current gold standard, F-18, due to its favorable decay parameters. One source of (44)gSc is the long-lived parent nuclide Ti-44 (half-life 60.0 a). A Ti-44/(44)gsc generator would have the ability to provide radionuclidically pure (44)gSc on a daily basis. The production of Ti-44 via the Sc-45(p,2n) reaction requires high proton beam currents and long irradiation times. Recovery and purification of no-carrier added (nca) Ti-44 from scandium metal targets involves complex separation chemistry. In this study, separation systems based on solid phase extraction chromatography were investigated, including branched diglycolamide (BDGA) resin and hydroxamate based ZR resin. Results indicate that ZR resin in HCl media represents an effective Ti-44/(44)gSc separation system. (C) 2016 Elsevier B.V. All rights reserved. C1 [Radchenko, V.; Meyer, C. A. L.; Engle, J. W.; Naranjo, C. M.; Unc, G. A.; Mastren, T.; Brugh, M.; Birnbaum, E. R.; John, K. D.; Nortier, F. M.; Fassbender, M. E.] Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA. RP Fassbender, ME (reprint author), Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA. EM mifa@lanl.gov OI John, Kevin/0000-0002-6181-9330 FU United States Department of Energy, Office of Science, Office of Nuclear Physics, via Isotope Development and Production for Research and Applications subprogram FX This study was supported by the United States Department of Energy, Office of Science, Office of Nuclear Physics, via funding from the Isotope Development and Production for Research and Applications subprogram. A special thanks to Dr. Steffen Happel from Triskem International for providing a sample of the ZR (hydroxamate) resin. NR 24 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0021-9673 EI 1873-3778 J9 J CHROMATOGR A JI J. Chromatogr. A PD DEC 16 PY 2016 VL 1477 BP 39 EP 46 DI 10.1016/j.chroma.2016.11.047 PG 8 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA EG0LH UT WOS:000390723800005 PM 27903405 ER PT J AU Graham, EB Crump, AR Resch, CT Fansler, S Arntzen, E Kennedy, DW Fredrickson, JK Stegen, JC AF Graham, Emily B. Crump, Alex R. Resch, Charles T. Fansler, Sarah Arntzen, Evan Kennedy, David W. Fredrickson, Jim K. Stegen, James C. TI Coupling Spatiotemporal Community Assembly Processes to Changes in Microbial Metabolism SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE niche; selection; dispersal; microbial community structure; aerobic respiration; ammonia oxidation; hyporheic; Hanford ID GEN.-NOV.; ECOSYSTEM FUNCTION; DISPERSAL LIMITATION; PLANT DIVERSITY; SPECIES TRAITS; HYPORHEIC ZONE; BACTERIAL; BIODIVERSITY; GROUNDWATER; ECOLOGY AB Community assembly processes generate shifts in species abundances that influence ecosystem cycling of carbon and nutrients, yet our understanding of assembly remains largely separate from ecosystem-level functioning. Here, we investigate relationships between assembly and changes in microbial metabolism across space and time in hyporheic microbial communities. We pair sampling of two habitat types (i.e., attached and planktonic) through seasonal and sub-hourly hydrologic fluctuation with null modeling and temporally explicit multivariate statistics. We demonstrate that multiple selective pressures imposed by sediment and porewater physicochemistry-integrate to generate changes in microbial community composition at distinct timescales among habitat types. These changes in composition are reflective of contrasting associations of Betaproteobacteria and Thaumarchaeota with ecological selection and with seasonal changes in microbial metabolism. We present a conceptual model based on our results in which metabolism increases when oscillating selective pressures oppose temporally stable selective pressures. Our conceptual model is pertinent to both macrobial and microbial systems experiencing multiple selective pressures and presents an avenue for assimilating community assembly processes into predictions of ecosystem-level functioning. C1 [Graham, Emily B.; Crump, Alex R.; Resch, Charles T.; Fansler, Sarah; Arntzen, Evan; Kennedy, David W.; Fredrickson, Jim K.; Stegen, James C.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99354 USA. RP Graham, EB (reprint author), Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99354 USA. EM emily.graham@pnnl.gov OI Graham, Emily/0000-0002-4623-7076; Crump, Alex/0000-0002-2443-6146 FU US Department of Energy (DOE), Office of Biological and Environmental Research (BER), Subsurface Biogeochemical Research Program's Scientific Focus Area (SFA) at the Pacific Northwest National Laboratory (PNNL); DOE [DE-AC06-76RLO 1830] FX This research was supported by the US Department of Energy (DOE), Office of Biological and Environmental Research (BER), as part of Subsurface Biogeochemical Research Program's Scientific Focus Area (SFA) at the Pacific Northwest National Laboratory (PNNL). PNNL is operated for DOE by Battelle under contract DE-AC06-76RLO 1830. A portion of the research was performed using Institutional Computing at PNNL. NR 76 TC 0 Z9 0 U1 17 U2 17 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 DEC 16 PY 2016 VL 7 AR 1949 DI 10.3389/fmicb.2016.01949 PG 13 WC Microbiology SC Microbiology GA EE9LH UT WOS:000389947500001 PM 28123379 ER PT J AU Morimoto, T Zhong, SD Orenstein, J Moore, JE AF Morimoto, Takahiro Zhong, Shudan Orenstein, Joseph Moore, Joel E. TI Semiclassical theory of nonlinear magneto-optical responses with applications to topological Dirac/Weyl semimetals SO PHYSICAL REVIEW B LA English DT Article ID TRANSPORT; SPIN AB We study nonlinear magneto-optical responses of metals by a semiclassical Boltzmann equation approach. We derive general formulas for linear and second-order nonlinear optical effects in the presence of magnetic fields that include both the Berry curvature and the orbital magnetic moment. Applied to Weyl fermions, the semiclassical approach (i) captures the directional anisotropy of linear conductivity under a magnetic field as a consequence of an anisotropic B-2 contribution, which may explain the low-field regime of recent experiments; and (ii) predicts strong second harmonic generation proportional to B that is enhanced as the Fermi energy approaches the Weyl point, leading to large nonlinear Kerr rotation. Moreover, we show that the semiclassical formula for the circular photogalvanic effect arising from the Berry curvature dipole is reproduced by a full quantum calculation using a Floquet approach. C1 [Morimoto, Takahiro; Zhong, Shudan; Orenstein, Joseph; Moore, Joel E.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Orenstein, Joseph; Moore, Joel E.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Morimoto, T (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM tmorimoto@berkeley.edu FU Gordon and Betty Moore Foundation's EPiQS Initiative Theory Center Grant [GBMF4537]; NSF [DMR-1507141]; DOE Quantum Materials program of Lawrence Berkeley National Laboratory FX We thank M. Kolodrubetz, B. M. Fregoso, and L. Wu for fruitful discussions. This work was supported by the Gordon and Betty Moore Foundation's EPiQS Initiative Theory Center Grant (T.M.), NSF Grant No. DMR-1507141 (S.Z.), the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant No. GBMF4537 (J.O.), and the DOE Quantum Materials program of Lawrence Berkeley National Laboratory, with travel support from the Simons Foundation (J.E.M.). NR 33 TC 2 Z9 2 U1 11 U2 11 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 DEC 16 PY 2016 VL 94 IS 24 AR 245121 DI 10.1103/PhysRevB.94.245121 PG 15 WC Physics, Condensed Matter SC Physics GA EF3XQ UT WOS:000390258800001 ER PT J AU Adamson, P Anghel, I Aurisano, A Barr, G Bishai, M Blake, A Bock, GJ Bogert, D Cao, SV Carroll, TJ Castromonte, CM Chen, R Childress, S Coelho, JAB Corwin, L Cronin-Hennessy, D de Jong, JK De Rijck, S Devan, AV Devenish, NE Diwan, MV Escobar, CO Evans, JJ Falk, E Feldman, GJ Flanagan, W Frohne, MV Gabrielyan, M Gallagher, HR Germani, S Gomes, RA Goodman, MC Gouffon, P Graf, N Gran, R Grzelak, K Habig, A Hahn, SR Hartnell, J Hatcher, R Holin, A Huang, J Hylen, J Irwin, GM Isvan, Z James, C Jensen, D Kafka, T Kasahara, SMS Koizumi, G Kordosky, M Kreymer, A Lang, K Ling, J Litchfield, PJ Lucas, P Mann, WA Marshak, ML Mayer, N McGivern, C Medeiros, MM Mehdiyev, R Meier, JR Messier, MD Miller, WH Mishra, SR Sher, SM Moore, CD Mualem, L Musser, J Naples, D Nelson, JK Newman, HB Nichol, RJ Nowak, JA O'Connor, J Orchanian, M Pahlka, RB Paley, J Patterson, RB Pawloski, G Perch, A Pfutzner, MM Phan, DD Phan-Budd, S Plunkett, RK Poonthottathil, N Qiu, X Radovic, A Rebel, B Rosenfeld, C Rubin, HA Sail, P Sanchez, MC Schneps, J Schreckenberger, A Schreiner, P Sharma, R Sousa, A Tagg, N Talaga, RL Thomas, J Thomson, MA Tian, X Timmons, A Todd, J Tognini, SC Toner, R Torretta, D Tzanakos, G Urheim, J Vahle, P Viren, B Weber, A Webb, RC White, C Whitehead, L Whitehead, LH Wojcicki, SG Zwaska, R AF Adamson, P. Anghel, I. Aurisano, A. Barr, G. Bishai, M. Blake, A. Bock, G. J. Bogert, D. Cao, S. V. Carroll, T. J. Castromonte, C. M. Chen, R. Childress, S. Coelho, J. A. B. Corwin, L. Cronin-Hennessy, D. de Jong, J. K. De Rijck, S. Devan, A. V. Devenish, N. E. Diwan, M. V. Escobar, C. O. Evans, J. J. Falk, E. Feldman, G. J. Flanagan, W. Frohne, M. V. Gabrielyan, M. Gallagher, H. R. Germani, S. Gomes, R. A. Goodman, M. C. Gouffon, P. Graf, N. Gran, R. Grzelak, K. Habig, A. Hahn, S. R. Hartnell, J. Hatcher, R. Holin, A. Huang, J. Hylen, J. Irwin, G. M. Isvan, Z. James, C. Jensen, D. Kafka, T. Kasahara, S. M. S. Koizumi, G. Kordosky, M. Kreymer, A. Lang, K. Ling, J. Litchfield, P. J. Lucas, P. Mann, W. A. Marshak, M. L. Mayer, N. McGivern, C. Medeiros, M. M. Mehdiyev, R. Meier, J. R. Messier, M. D. Miller, W. H. Mishra, S. R. Sher, S. Moed Moore, C. D. Mualem, L. Musser, J. Naples, D. Nelson, J. K. Newman, H. B. Nichol, R. J. Nowak, J. A. O'Connor, J. Orchanian, M. Pahlka, R. B. Paley, J. Patterson, R. B. Pawloski, G. Perch, A. Pfutzner, M. M. Phan, D. D. Phan-Budd, S. Plunkett, R. K. Poonthottathil, N. Qiu, X. Radovic, A. Rebel, B. Rosenfeld, C. Rubin, H. A. Sail, P. Sanchez, M. C. Schneps, J. Schreckenberger, A. Schreiner, P. Sharma, R. Sousa, A. Tagg, N. Talaga, R. L. Thomas, J. Thomson, M. A. Tian, X. Timmons, A. Todd, J. Tognini, S. C. Toner, R. Torretta, D. Tzanakos, G. Urheim, J. Vahle, P. Viren, B. Weber, A. Webb, R. C. White, C. Whitehead, L. Whitehead, L. H. Wojcicki, S. G. Zwaska, R. CA MINOS Collaboration TI Constraints on large extra dimensions from the MINOS experiment SO PHYSICAL REVIEW D LA English DT Article ID NEUTRINO OSCILLATIONS; LEPTON CHARGE; MATTER; MASS AB We report new constraints on the size of large extra dimensions from data collected by the MINOS experiment between 2005 and 2012. Our analysis employs a model in which sterile neutrinos arise as Kaluza-Klein states in large extra dimensions and thus modify the neutrino oscillation probabilities due to mixing between active and sterile neutrino states. Using Fermilab's Neutrinos at the Main Injector beam exposure of 10.56 x 10(20) protons on target, we combine muon neutrino charged current and neutral current data sets from the Near and Far Detectors and observe no evidence for deviations from standard three-flavor neutrino oscillations. The ratios of reconstructed energy spectra in the two detectors constrain the size of large extra dimensions to be smaller than 0.45 mu m at 90% C.L. in the limit of a vanishing lightest active neutrino mass. Stronger limits are obtained for nonvanishing masses. C1 [Anghel, I.; Aurisano, A.; Goodman, M. C.; Paley, J.; Phan-Budd, S.; Sanchez, M. C.; Schreiner, P.; Talaga, R. L.] Argonne Natl Lab, Argonne, IL 60439 USA. [Tzanakos, G.] Univ Athens, Dept Phys, GR-15771 Athens, Greece. [Diwan, M. V.; Isvan, Z.; Ling, J.; Viren, B.] Brookhaven Natl Lab, Upton, NY 11973 USA. CALTECH, Lauritsen Lab, Pasadena, CA 91125 USA. [Mualem, L.; Newman, H. B.; Orchanian, M.; Patterson, R. B.] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England. [Blake, A.; Thomson, M. A.] Univ Estadual Campinas, IFGW, CP 6165, BR-13083970 Campinas, SP, Brazil. [Escobar, C. O.] Univ Cincinnati, Dept Phys, Cincinnati, OH 45221 USA. [Aurisano, A.; Sousa, A.; Todd, J.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Adamson, P.; Bock, G. J.; Bogert, D.; Childress, S.; Hahn, S. R.; Hatcher, R.; Hylen, J.; James, C.; Jensen, D.; Koizumi, G.; Kreymer, A.; Lucas, P.; Sher, S. Moed; Moore, C. D.; Pahlka, R. B.; Plunkett, R. K.; Poonthottathil, N.; Rebel, B.; Sharma, R.; Torretta, D.; Zwaska, R.] Univ Fed Goias, Inst Fis, BR-74690900 Goiania, Go, Brazil. [Castromonte, C. M.; Gomes, R. A.; Medeiros, M. M.; Tognini, S. C.] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. [Feldman, G. J.; Toner, R.] Coll Holy Cross, Notre Dame, IN 46556 USA. [Frohne, M. V.] Univ Houston, Dept Phys, Houston, TX 77204 USA. [Whitehead, L.] IIT, Dept Phys, Chicago, IL 60616 USA. [Rubin, H. A.; White, C.] Indiana Univ, Bloomington, IN 47405 USA. [Corwin, L.; Messier, M. D.; Musser, J.; Urheim, J.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Anghel, I.; Sanchez, M. C.] Univ Lancaster, Lancaster LA1 4YB, England. [Blake, A.] UCL, Dept Phys & Astron, London WC1E 6BT, England. [Germani, S.; Holin, A.; Nichol, R. J.; O'Connor, J.; Perch, A.; Pfutzner, M. M.; Thomas, J.; Timmons, A.; Whitehead, L. H.] Univ Manchester, Sch Phys & Astron, Manchester M13 9PL, Lancs, England. [Chen, R.; Evans, J. J.] Univ Minnesota, Minneapolis, MN 55455 USA. [Cronin-Hennessy, D.; Gabrielyan, M.; Kasahara, S. M. S.; Litchfield, P. J.; Marshak, M. L.; Meier, J. R.; Miller, W. H.; Nowak, J. A.; Pawloski, G.] Univ Minnesota, Dept Phys, Duluth, MN 55812 USA. [Gran, R.; Habig, A.] Otterbein Univ, Westerville, OH 43081 USA. [Tagg, N.] Univ Oxford, Subdept Particle Phys, Oxford OX1 3RH, England. [Barr, G.; de Jong, J. K.; Weber, A.] Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA. [Graf, N.; McGivern, C.; Naples, D.] Sci & Technol Facil Council, Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. [Litchfield, P. J.; Weber, A.] Univ Sao Paulo, Inst Fis, CP 66318, BR-05315970 Sao Paulo, SP, Brazil. [Webb, R. C.] Univ South Carolina, Dept Phys & Astron, Columbia, SC 29208 USA. [Mishra, S. R.; Rosenfeld, C.; Tian, X.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Irwin, G. M.; Qiu, X.; Wojcicki, S. G.] Univ Sussex, Dept Phys & Astron, Brighton BN1 9QH, E Sussex, England. [Devenish, N. E.; Falk, E.; Gouffon, P.; Hartnell, J.] Texas A&M Univ, Dept Phys, College Stn, TX 77843 USA. [Webb, R. C.] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. [Cao, S. V.; Carroll, T. J.; De Rijck, S.; Flanagan, W.; Huang, J.; Lang, K.; Mehdiyev, R.; Phan, D. D.; Sail, P.; Schreckenberger, A.] Tufts Univ, Dept Phys, Medford, MA 02155 USA. [Coelho, J. A. B.; Gallagher, H. R.; Kafka, T.; Mann, W. A.; Mayer, N.; Schneps, J.] Univ Warsaw, Dept Phys, PL-02093 Warsaw, Poland. [Grzelak, K.] Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA. [Bishai, M.; Corwin, L.; Devan, A. V.; Kordosky, M.; Nelson, J. K.; Radovic, A.; Vahle, P.] South Dakota Sch Mines & Technol, Rapid City, SD 57701 USA. [Nowak, J. A.] Univ Lancaster, Lancaster LA1 4YB, England. RP Adamson, P (reprint author), Univ Fed Goias, Inst Fis, BR-74690900 Goiania, Go, Brazil. RI Gomes, Ricardo/B-6899-2008; OI Gomes, Ricardo/0000-0003-0278-4876; Nowak, Jaroslaw/0000-0001-8637-5433 FU U.S. Department of Energy; United Kingdom Science and Technology Facilities Council; U.S. National Science Foundation; State and University of Minnesota; Brazil Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP); Brazil Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq); Brazil Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES) FX This work was supported by the U.S. Department of Energy; the United Kingdom Science and Technology Facilities Council; the U.S. National Science Foundation; the State and University of Minnesota; and Brazil's Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP), Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), and Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES). We are grateful to the Minnesota Department of Natural Resources and the personnel of the Soudan Laboratory and Fermilab. We thank the Texas Advanced Computing Center at The University of Texas at Austin for the provision of computing resources. We wish to thank P. A. N. Machado for providing insightful comments on the LED model. NR 50 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 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 16 PY 2016 VL 94 IS 11 AR 111101 DI 10.1103/PhysRevD.94.111101 PG 7 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EF4DT UT WOS:000390275600001 ER PT J AU Shuve, B Peskin, ME AF Shuve, Brian Peskin, Michael E. TI Revision of the LHCb limit on Majorana neutrinos SO PHYSICAL REVIEW D LA English DT Article ID LEPTON; DECAYS AB We revisit the recent limits from LHCb on a Majorana neutrino N in the mass range 250-5000 MeV [R. Aaij et al. (LHCb Collaboration), Phys. Rev. Lett. 112, 131802 (2014).]. These limits are among the best currently available, and they will be improved soon by the addition of data from Run 2 of the LHC. LHCb presented a model-independent constraint on the rate of like-sign leptonic decays, and then derived a constraint on the mixing angle V mu(4) based on a theoretical model for the B decay width to N and the N lifetime. The model used is unfortunately unsound. We revise the conclusions of the paper based on a decay model similar to the one used for the tau lepton and provide formulas useful for future analyses. C1 [Shuve, Brian; Peskin, Michael E.] Stanford Univ, SLAC, Menlo Pk, CA 94025 USA. RP Shuve, B (reprint author), Stanford Univ, SLAC, Menlo Pk, CA 94025 USA. FU U.S. Department of Energy [DE-AC02-76SF00515] FX We are grateful to Sheldon Stone for his encouragement and for his help in understanding the LHCb analysis. We thank Dmitri Liventsev for discussions of the Belle analysis. This work was supported by the U.S. Department of Energy under Contract No. DE-AC02-76SF00515. NR 15 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 DEC 16 PY 2016 VL 94 IS 11 AR 113007 DI 10.1103/PhysRevD.94.113007 PG 4 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EF4DT UT WOS:000390275600003 ER PT J AU Erdenemunkh, U Koopman, B Fu, L Chatterjee, K Wise, WD Gu, GD Hudson, EW Boyer, MC AF Erdenemunkh, Unurbat Koopman, Brian Fu, Ling Chatterjee, Kamalesh Wise, W. D. Gu, G. D. Hudson, E. W. Boyer, Michael C. TI Suppression of Superfluid Density and the Pseudogap State in the Cuprates by Impurities SO PHYSICAL REVIEW LETTERS LA English DT Article ID T-C SUPERCONDUCTIVITY; EFFECTIVE IONIC-RADII; MAGNETIC-PROPERTIES; EXCITATION SPECTRUM; COPPER OXIDES; ENERGY-GAP; ZN; NI; BI2SR2CACU2O8+DELTA; SUBSTITUTION AB We use scanning tunneling microscopy (STM) to study magnetic Fe impurities intentionally doped into the high-temperature superconductor Bi2Sr2CaCu2O8+delta. Our spectroscopic measurements reveal that Fe impurities introduce low-lying resonances in the density of states at Omega(1) approximate to 4 meV and Omega(2) approximate to 15 meV, allowing us to determine that, despite having a large magnetic moment, potential scattering of quasiparticles by Fe impurities dominates magnetic scattering. In addition, using high-resolution spatial characterizations of the local density of states near and away from Fe impurities, we detail the spatial extent of impurity-affected regions as well as provide a local view of impurity-induced effects on the superconducting and pseudogap states. Our studies of Fe impurities, when combined with a reinterpretation of earlier STM work in the context of a two-gap scenario, allow us to present a unified view of the atomic-scale effects of elemental impurities on the pseudogap and superconducting states in hole-doped cuprates; this may help resolve a previously assumed dichotomy between the effects of magnetic and nonmagnetic impurities in these materials. C1 [Erdenemunkh, Unurbat; Koopman, Brian; Fu, Ling; Boyer, Michael C.] Clark Univ, Dept Phys, Worcester, MA 01610 USA. [Chatterjee, Kamalesh; Wise, W. D.; Hudson, E. W.; Boyer, Michael C.] MIT, Dept Phys, Cambridge, MA 02139 USA. [Gu, G. D.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Hudson, E. W.] Penn State Univ, Dept Phys, State Coll, PA 16802 USA. RP Boyer, MC (reprint author), Clark Univ, Dept Phys, Worcester, MA 01610 USA.; Boyer, MC (reprint author), MIT, Dept Phys, Cambridge, MA 02139 USA. EM mboyer@clarku.edu OI Hudson, Eric/0000-0001-7064-0351 FU NSF [DMR-1341286]; Clark University; DOE, Office of Science [DE-SC0012704] FX We thank Bill Atkinson and Kyle Shen for useful conversations. The authors thank J.C. Davis for access to Zn and Ni doped Bi-2212 data. This work is supported by NSF Grant No. DMR-1341286 and Clark University (university and physics department research student support). The work at BNL was supported by DOE, Office of Science under DE-SC0012704. NR 64 TC 0 Z9 0 U1 8 U2 8 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD DEC 16 PY 2016 VL 117 IS 25 AR 257003 DI 10.1103/PhysRevLett.117.257003 PG 6 WC Physics, Multidisciplinary SC Physics GA EF3MN UT WOS:000390228600010 PM 28036192 ER PT J AU Varjas, D Grushin, AG Ilan, R Moore, JE AF Varjas, Daniel Grushin, Adolfo G. Ilan, Roni Moore, Joel E. TI Dynamical Piezoelectric and Magnetopiezoelectric Effects in Polar Metals from Berry Phases and Orbital Moments SO PHYSICAL REVIEW LETTERS LA English DT Article ID CRYSTALLINE SOLIDS; TRANSPORT; PHYSICS; QUANTIZATION; POLARIZATION AB The polarization of a material and its response to applied electric and magnetic fields are key solid-state properties with a long history in insulators, although a satisfactory theory required new concepts such as Berry-phase gauge fields. In metals, quantities such as static polarization and the magnetoelectric. term cease to be well defined. In polar metals, there can be analogous dynamical current responses, which we study in a common theoretical framework. We find that current responses to dynamical strain in polar metals depend on both the first and second Chern forms, related to polarization and magnetoelectricity in insulators as well as the orbital magnetization on the Fermi surface. We provide realistic estimates that predict that the latter contribution will dominate, and we investigate the feasibility of experimental detection of this effect. C1 [Varjas, Daniel; Grushin, Adolfo G.; Ilan, Roni; Moore, Joel E.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Moore, Joel E.] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. [Varjas, Daniel] Delft Univ Technol, QuTech & Kavli Inst Nanosci, NL-2600 GA Delft, Netherlands. [Ilan, Roni] Tel Aviv Univ, Raymond & Beverly Sackler Sch Phys & Astron, IL-69978 Tel Aviv, Israel. RP Varjas, D (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. FU Marie Curie Programme under EC [653846]; NSF [DMR-1507141]; AFOSR MURI; Quantum Materials Program of LBNL; Simons Center for Geometry and Physics; Simons Investigator Program FX We are grateful to Fernando de Juan and Hannah Price for enlightening discussions and correspondence. We acknowledge financial support from the Marie Curie Programme under EC Grant Agreement No. 653846. (A. G. G.), NSF Grant No. DMR-1507141 (D. V.), AFOSR MURI (R. I.), and the Quantum Materials Program of LBNL (J. E. M.). J. E. M. acknowledges support from the Simons Center for Geometry and Physics and the Simons Investigator Program. NR 56 TC 1 Z9 1 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 DEC 16 PY 2016 VL 117 IS 25 AR 257601 DI 10.1103/PhysRevLett.117.257601 PG 6 WC Physics, Multidisciplinary SC Physics GA EF3MN UT WOS:000390228600012 PM 28036206 ER PT J AU Horng, J Balch, HB McGuire, AF Tsai, HZ Forrester, PR Crommie, MF Cui, BX Wang, F AF Horng, Jason Balch, Halleh B. McGuire, Allister F. Tsai, Hsin-Zon Forrester, Patrick R. Crommie, Michael F. Cui, Bianxiao Wang, Feng TI Imaging electric field dynamics with graphene optoelectronics SO NATURE COMMUNICATIONS LA English DT Article ID POTENTIALS; DIELECTROPHORESIS; RESOLUTION; PLASMONS; DROPLETS; CELLS; LIGHT AB The use of electric fields for signalling and control in liquids is widespread, spanning bioelectric activity in cells to electrical manipulation of microstructures in lab-on-a-chip devices. However, an appropriate tool to resolve the spatio-temporal distribution of electric fields over a large dynamic range has yet to be developed. Here we present a label-free method to image local electric fields in real time and under ambient conditions. Our technique combines the unique gate-variable optical transitions of graphene with a critically coupled planar waveguide platform that enables highly sensitive detection of local electric fields with a voltage sensitivity of a few microvolts, a spatial resolution of tens of micrometres and a frequency response over tens of kilohertz. Our imaging platform enables parallel detection of electric fields over a large field of view and can be tailored to broad applications spanning labon- a-chip device engineering to analysis of bioelectric phenomena. C1 [Horng, Jason; Balch, Halleh B.; Tsai, Hsin-Zon; Forrester, Patrick R.; Crommie, Michael F.; Wang, Feng] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Horng, Jason; Balch, Halleh B.; Crommie, Michael F.; Wang, Feng] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Horng, Jason; Balch, Halleh B.; Crommie, Michael F.; Wang, Feng] Univ Calif Berkeley, Berkeley, CA 94720 USA. [McGuire, Allister F.; Cui, Bianxiao] Stanford Univ, Dept Chem, Stanford, CA 94305 USA. [Crommie, Michael F.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Wang, F (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Wang, F (reprint author), Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA.; Wang, F (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA. EM fengwang76@berkeley.edu FU National Science Foundation [DMR-1344302]; U.S. Department of Energy Office of Basic Energy Sciences [DE-AC02-05CH11231]; David and Lucile Packard fellowship; NSF Graduate Research Fellowship [DGE 1106400]; Stanford Bio-X Graduate Fellowship FX The authors thank Felix Alfonso, Hui-Ling Han, Sufei Shi and Zhiwen Shi for helpful discussions and thank Andreas Bastian and the Ember Team at Autodesk for help designing and printing the device mount and solution holder. This work was supported by the National Science Foundation grant DMR-1344302 (optical measurements, simulations, device fabrication), and by the U.S. Department of Energy Office of Basic Energy Sciences contract no. DE-AC02-05CH11231 Nanomachine program (graphene fabrication). F.W. and B.C. acknowledge support from the David and Lucile Packard fellowship. H.B.B. acknowledges support from the NSF Graduate Research Fellowship (grant DGE 1106400). A.F.M. acknowledges support from the Stanford Bio-X Graduate Fellowship. NR 35 TC 0 Z9 0 U1 12 U2 12 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC 16 PY 2016 VL 7 AR 13704 DI 10.1038/ncomms13704 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE8CW UT WOS:000389853500001 PM 27982125 ER PT J AU Bu, LZ Zhang, N Guo, SJ Zhang, X Li, J Yao, JL Wu, T Lu, G Ma, JY Su, D Huang, XQ AF Bu, Lingzheng Zhang, Nan Guo, Shaojun Zhang, Xu Li, Jing Yao, Jianlin Wu, Tao Lu, Gang Ma, Jing-Yuan Su, Dong Huang, Xiaoqing TI Biaxially strained PtPb/Pt core/shell nanoplate boosts oxygen reduction catalysis SO SCIENCE LA English DT Article ID COMPUTATIONAL DESIGN; PLATINUM; ELECTROCATALYSTS; SURFACES; NANOPARTICLES; NANOCRYSTALS; NANOSHEETS; METHANOL; FACETS; ALLOY AB Compressive surface strains have been necessary to boost oxygen reduction reaction (ORR) activity in core/shell M/platinum (Pt) catalysts (where M can be nickel, cobalt, or iron). We report on a class of platinum-lead/platinum (PtPb/Pt) core/shell nanoplate catalysts that exhibit large biaxial strains. The stable Pt (110) facets of the nanoplates have high ORR specific and mass activities that reach 7.8 milliampere (mA) per centimeter squared and 4.3 ampere per milligram of platinum at 0.9 volts versus the reversible hydrogen electrode (RHE), respectively. Density functional theory calculations reveal that the edge-Pt and top (bottom)-Pt (110) facets undergo large tensile strains that help optimize the Pt-O bond strength. The intermetallic core and uniform four layers of Pt shell of the PtPb/Pt nanoplates appear to underlie the high endurance of these catalysts, which can undergo 50,000 voltage cycles with negligible activity decay and no apparent structure and composition changes. C1 [Bu, Lingzheng; Zhang, Nan; Yao, Jianlin; Wu, Tao; Huang, Xiaoqing] Soochow Univ, Coll Chem Chem Engn & Mat Sci, Suzhou 215123, Jiangsu, Peoples R China. [Guo, Shaojun] Peking Univ, Coll Engn, Dept Mat Sci & Engn, Beijing 100871, Peoples R China. [Guo, Shaojun] Peking Univ, Coll Engn, Dept Energy & Resources Engn, Beijing 100871, Peoples R China. [Guo, Shaojun] Peking Univ, Beijing Innovat Ctr Engn Sci & Adv Technol BIC ES, Coll Engn, Beijing 100871, Peoples R China. [Guo, Shaojun] Peking Univ, Key Lab Theory & Technol Adv Batteries Mat, Coll Engn, Beijing 100871, Peoples R China. [Zhang, Xu; Lu, Gang] Calif State Univ Northridge, Dept Phys & Astron, Northridge, CA 91330 USA. [Li, Jing; Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Ma, Jing-Yuan] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai Synchrotron Radiat Facil, Shanghai 201204, Peoples R China. RP Huang, XQ (reprint author), Soochow Univ, Coll Chem Chem Engn & Mat Sci, Suzhou 215123, Jiangsu, Peoples R China.; Guo, SJ (reprint author), Peking Univ, Coll Engn, Dept Mat Sci & Engn, Beijing 100871, Peoples R China.; Guo, SJ (reprint author), Peking Univ, Coll Engn, Dept Energy & Resources Engn, Beijing 100871, Peoples R China.; Guo, SJ (reprint author), Peking Univ, Beijing Innovat Ctr Engn Sci & Adv Technol BIC ES, Coll Engn, Beijing 100871, Peoples R China.; Guo, SJ (reprint author), Peking Univ, Key Lab Theory & Technol Adv Batteries Mat, Coll Engn, Beijing 100871, Peoples R China.; Su, D (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM guosj@pku.edu.cn; dsu@bnl.gov; hxq006@suda.edu.cn RI Guo, Shaojun/A-8449-2011; Su, Dong/A-8233-2013; Wu, Tao/H-5754-2012 OI Guo, Shaojun/0000-0002-5941-414X; Su, Dong/0000-0002-1921-6683; FU National Key Research and Development Program of China [2016YEB0100201]; National Natural Science Foundation of China [21571135, 51671003]; Ministry of Science and Technology [2016YFA0204100]; Soochow University; Peking University; Young Thousand Talented Program; Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD); U.S. Department of Energy (DOE), Office of Basic Energy Science [DE-SC0012704]; U.S. Army Research Office via the MURI grant [W911NF-11-1-0353] FX This work was financially supported by the National Key Research and Development Program of China (2016YEB0100201), the National Natural Science Foundation of China (21571135 and 51671003), the Ministry of Science and Technology (2016YFA0204100), the start-up funding from Soochow University and Peking University, Young Thousand Talented Program, and the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD). Part of the electron microscopy work was performed at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy (DOE), Office of Basic Energy Science, under contract DE-SC0012704. The work at California State University Northridge was supported by the U.S. Army Research Office via the MURI grant W911NF-11-1-0353. We thank S. Cheng for his help in the simulation of STEM imaging. All data are reported in the main text and supplementary materials. NR 36 TC 5 Z9 5 U1 164 U2 164 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 DEC 16 PY 2016 VL 354 IS 6318 BP 1410 EP 1414 DI 10.1126/science.aah6133 PG 5 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF3YN UT WOS:000390261300040 PM 27980207 ER PT J AU Li, MF Zhao, ZP Cheng, T Fortunelli, A Chen, CY Yu, R Zhang, QH Gu, L Merinov, BV Lin, ZY Zhu, EB Yu, T Jia, QY Guo, JH Zhang, L Goddard, WA Huang, Y Duan, XF AF Li, Mufan Zhao, Zipeng Cheng, Tao Fortunelli, Alessandro Chen, Chih-Yen Yu, Rong Zhang, Qinghua Gu, Lin Merinov, Boris V. Lin, Zhaoyang Zhu, Enbo Yu, Ted Jia, Qingying Guo, Jinghua Zhang, Liang Goddard, William A., III Huang, Yu Duan, Xiangfeng TI Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction SO SCIENCE LA English DT Article ID ELECTROCATALYTIC PROPERTIES; ALLOY ELECTROCATALYSTS; ADSORPTION PROPERTIES; MOLECULAR-DYNAMICS; SURFACE-CHEMISTRY; PT-SKIN; NANOPARTICLES; CATALYSTS; STABILITY; CLUSTERS AB Improving the platinum (9Pt) mass activity for the oxygen reduction reaction (ORR) requires optimization of both the specific activity and the electrochemically active surface area (ECSA). We found that solution-synthesized Pt/NiO core/shell nanowires can be converted into PtNi alloy nanowires through a thermal annealing process and then transformed into jagged Pt nanowires via electrochemical dealloying. The jagged nanowires exhibit an ECSA of 118 square meters per gram of Pt and a specific activity of 11.5 milliamperes per square centimeter for ORR 9 (at 0.9 volts versus reversible hydrogen electrode), yielding a mass activity of 13.6 amperes per milligram of Pt, nearly double previously reported best values. Reactive molecular dynamics simulations suggest that highly stressed, undercoordinated rhombus-rich surface configurations of the jagged nanowires enhance ORR activity versus more relaxed surfaces. C1 [Li, Mufan; Lin, Zhaoyang; Duan, Xiangfeng] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Zhao, Zipeng; Chen, Chih-Yen; Zhu, Enbo; Huang, Yu] Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA. [Cheng, Tao; Fortunelli, Alessandro; Merinov, Boris V.; Yu, Ted; Goddard, William A., III] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA. [Fortunelli, Alessandro] CNR, ICCOM, I-56124 Pisa, Italy. [Yu, Rong] Tsinghua Univ, Sch Mat Sci & Engn, Natl Ctr Electron Microscopy Beijing, Beijing 100084, Peoples R China. [Zhang, Qinghua; Gu, Lin] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Yu, Ted] Calif State Univ Long Beach, Dept Chem Engn, Long Beach, CA 90840 USA. [Jia, Qingying] Northeastern Univ, Dept Chem & Chem Biol, Boston, MA 02115 USA. [Guo, Jinghua; Zhang, Liang] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Huang, Yu; Duan, Xiangfeng] Univ Calif Los Angeles, California NanoSyst Inst, Los Angeles, CA 90095 USA. RP Duan, XF (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA.; Huang, Y (reprint author), Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA.; Goddard, WA (reprint author), CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA.; Huang, Y; Duan, XF (reprint author), Univ Calif Los Angeles, California NanoSyst Inst, Los Angeles, CA 90095 USA. EM wag@wag.caltech.edu; yhuang@seas.ucla.edu; xduan@chem.ucla.edu RI Gu, Lin/D-9631-2011; Zhang, Qinghua/D-1920-2011; OI Gu, Lin/0000-0002-7504-031X; Zhang, Qinghua/0000-0001-9086-7000; Cheng, Tao/0000-0003-4830-177X FU DOE Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-SC0008055]; NSF [CHE-1508692, CBET-1512159]; National Natural Science Foundation of China [51525102, 51390475, 51371102]; Office of Science, Office of Basic Energy Sciences, of DOE [DE-AC02-05CH11231] FX Supported by DOE Office of Basic Energy Sciences, Division of Materials Science and Engineering, award DE-SC0008055 (X.D., M.L., and Z.L. for materials synthesis and characterizations); NSF grant CHE-1508692 (Y.H., Z.Z., and E.Z. for electrochemical studies); NSF grant CBET-1512159 (W.A.G., A.F., B.V.M. and T.C. for theoretical computations); and National Natural Science Foundation of China project numbers 51525102, 51390475, and 51371102 (R.Y. for STEM studies). The Advanced Light Source is supported by the Office of Science, Office of Basic Energy Sciences, of DOE under contract DE-AC02-05CH11231. We thank M. A. Marcus for support during the acquisition of MS data and C. Wu for help oath EXAFS data analysis. The aberration-corrected TEM results were achieved (in part) using Titan 80-300 and JEM-ARM 200F. In this work we used the resources of the National Center for Electron Microscopy in Beijing. A patent application on this subject has been filed [UC case no. 2017-108-1-LA (102352-0512)]. NR 35 TC 5 Z9 5 U1 167 U2 167 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 DEC 16 PY 2016 VL 354 IS 6318 BP 1414 EP 1419 DI 10.1126/science.aaf9050 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF3YN UT WOS:000390261300041 PM 27856847 ER PT J AU He, F Maslov, S AF He, Fei Maslov, Sergei TI Pan- and core- network analysis of co-expression genes in a model plant SO SCIENTIFIC REPORTS LA English DT Article ID SCALE-FREE NETWORKS; MICROARRAY DATA; ARABIDOPSIS-THALIANA; FUNCTIONAL MODULES; STRESS-RESPONSE; DNA-DAMAGE; DATA SETS; GENOME; IDENTIFICATION; BIOSYNTHESIS AB Genome-wide gene expression experiments have been performed using the model plant Arabidopsis during the last decade. Some studies involved construction of coexpression networks, a popular technique used to identify groups of co-regulated genes, to infer unknown gene functions. One approach is to construct a single coexpression network by combining multiple expression datasets generated in different labs. We advocate a complementary approach in which we construct a large collection of 134 coexpression networks based on expression datasets reported in individual publications. To this end we reanalyzed public expression data. To describe this collection of networks we introduced concepts of 'pan-network' and 'core-network' representing union and intersection between a sizeable fractions of individual networks, respectively. We showed that these two types of networks are different both in terms of their topology and biological function of interacting genes. For example, the modules of the pan-network are enriched in regulatory and signaling functions, while the modules of the core-network tend to include components of large macromolecular complexes such as ribosomes and photosynthetic machinery. Our analysis is aimed to help the plant research community to better explore the information contained within the existing vast collection of gene expression data in Arabidopsis. C1 [He, Fei; Maslov, Sergei] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. [Maslov, Sergei] Univ Illinois, Dept Bioengn, Urbana, IL 61801 USA. [Maslov, Sergei] Univ Illinois, Carl R Woese Inst Genom Biol, Urbana, IL 61801 USA. [Maslov, Sergei] Univ Illinois, Natl Ctr Supercomp Applicat, Urbana, IL 61801 USA. RP He, F; Maslov, S (reprint author), Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.; Maslov, S (reprint author), Univ Illinois, Dept Bioengn, Urbana, IL 61801 USA.; Maslov, S (reprint author), Univ Illinois, Carl R Woese Inst Genom Biol, Urbana, IL 61801 USA.; Maslov, S (reprint author), Univ Illinois, Natl Ctr Supercomp Applicat, Urbana, IL 61801 USA. EM plane83@gmail.com; maslov@illinois.edu OI He, Fei/0000-0002-1165-3248 FU Office of Biological Research of the U.S. Department of Energy [PM-031] FX We thank Shinjae Yoo, Daifeng Wang, Mark Gerstein, Sunita Kumari and Doreen Ware for helpful discussions. We also appreciate editing provided by Claudia Lutz from the University of Illinois at Urbana-Champaign. This work was supported by grants PM-031 from the Office of Biological Research of the U.S. Department of Energy. NR 71 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 2045-2322 J9 SCI REP-UK JI Sci Rep PD DEC 16 PY 2016 VL 6 AR 38956 DI 10.1038/srep38956 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE8NI UT WOS:000389882300001 PM 27982071 ER PT J AU Ben-Naim, E Krapivsky, PL AF Ben-Naim, E. Krapivsky, P. L. TI Escape and finite-size scaling in diffusion-controlled annihilation SO Journal of Physics A-Mathematical and Theoretical LA English DT Article DE reaction kinetics; finite-size scaling; reaction-diffusion processes; stochastic processes ID ONE-DIMENSION; KINETICS; SYSTEMS AB We study diffusion-controlled single-species annihilation with a finite number of particles. In this reaction-diffusion process, each particle undergoes ordinary diffusion, and when two particles meet, they annihilate. We focus on spatial dimensions d > 2 where a finite number of particles typically survive the annihilation process. Using scaling techniques we investigate the average number of surviving particles, M, as a function of the initial number of particles, N. In three dimensions, for instance, we find the scaling law M similar to N-1/3 in the asymptotic regime N >> 1. We show that two time scales govern the reaction kinetics: the diffusion time scale, T similar to N-2/3, and the escape time scale, tau similar to N-4/3. The vast majority of annihilation events occur on the diffusion time scale, while no annihilation events occur beyond the escape time scale. C1 [Ben-Naim, E.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Ben-Naim, E.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Krapivsky, P. L.] Boston Univ, Dept Phys, Boston, MA 02215 USA. RP Ben-Naim, E (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.; Ben-Naim, E (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. EM ebn@lanl.gov RI Krapivsky, Pavel/A-4612-2014; Ben-Naim, Eli/C-7542-2009 OI Ben-Naim, Eli/0000-0002-2444-7304 FU US-DOE grant [DE-AC52-06NA25396] FX We are indebted to Nadav Shnerb for useful discussions and we acknowledge support from US-DOE grant DE-AC52-06NA25396 (EB). NR 37 TC 1 Z9 1 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1751-8113 EI 1751-8121 J9 J PHYS A-MATH THEOR JI J. Phys. A-Math. Theor. PD DEC 16 PY 2016 VL 49 IS 50 AR 504004 DI 10.1088/1751-8113/49/50/504004 PG 9 WC Physics, Multidisciplinary; Physics, Mathematical SC Physics GA ED9FN UT WOS:000389175700001 ER PT J AU Seol, D Jesse, S Park, SJ Lee, W Kalinin, SV Kim, Y AF Seol, Daehee Jesse, Stephen Park, Sang-Joon Lee, Woo Kalinin, Sergei V. Kim, Yunseok TI Nanosculpting of complex oxides by massive ionic transfer SO NANOTECHNOLOGY LA English DT Article DE atomic force microscopy; nanosculpting; electrochemical phenomena; oxides ID FERROELECTRIC THIN-FILMS; DIP-PEN NANOLITHOGRAPHY; ELECTROCHEMICAL PHENOMENA; MICROSCOPY; CONDUCTION; SURFACE AB Scanning probe microscopy (SPM)-based approaches have been extensively studied as methods to control the structure and properties of materials on the nanoscale. In many cases, the SPM probe is physically utilized to control structure and properties. In addition to physical modulation, it has been reported that voltage can be effectively used to modulate electrochemical phenomena on the sample surface. These studies suggest that electrochemical modulation of the structure and properties is possible by applying a voltage. Herein, in order to demonstrate voltage induced modulation of surface structure, we explored surface nanosculpting by creating electrochemically induced pits on the surface of TiO2 thin films through the application of voltage using the atomic force microscope tip. Using a unipolar negative voltage sweep, pits were successfully generated. Further, the electric potential distribution was simulated to unravel the relationship between the pit volume and the magnitude of the applied voltage. Finally, surface protrusion induced by positive voltage sweep was also observed to elucidate the complete process of electrochemically induced surface modulation. These results can offer fundamental information for understanding how surface structure can be modulated by electrochemical phenomena. C1 [Seol, Daehee; Kim, Yunseok] Sungkyunkwan Univ SKKU, Sch Adv Mat Sci & Engn, Suwon 440746, Gyeonggi Do, South Korea. [Jesse, Stephen; Kalinin, Sergei V.; Kim, Yunseok] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Park, Sang-Joon; Lee, Woo] KRISS, Daejeon 305340, South Korea. RP Kim, Y (reprint author), Sungkyunkwan Univ SKKU, Sch Adv Mat Sci & Engn, Suwon 440746, Gyeonggi Do, South Korea.; Kalinin, SV; Kim, Y (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM sergei2@ornl.gov; yunseokkim@skku.edu FU Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning [NRF-2014R1A1A1008061, NRF-2014R1A4A1008474] FX This research was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (NRF-2014R1A1A1008061 and NRF-2014R1A4A1008474). A portion of this research was conducted at the Center for Nanophase Materials Sciences (SJ, SK, YK), which is a DOE Office of Science User Facility. NR 27 TC 0 Z9 0 U1 6 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0957-4484 EI 1361-6528 J9 NANOTECHNOLOGY JI Nanotechnology PD DEC 16 PY 2016 VL 27 IS 50 AR 505703 DI 10.1088/0957-4484/27/50/505703 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Science & Technology - Other Topics; Materials Science; Physics GA ED4JF UT WOS:000388813200001 PM 27861168 ER PT J AU McCorkle, EP Berhe, AA Hunsaker, CT Johnson, DW McFarlane, KJ Fogel, ML Hart, SC AF McCorkle, Emma P. Berhe, Asmeret Asefaw Hunsaker, Carolyn T. Johnson, Dale W. McFarlane, Karis J. Fogel, Marilyn L. Hart, Stephen C. TI Tracing the source of soil organic matter eroded from temperate forest catchments using carbon and nitrogen isotopes SO CHEMICAL GEOLOGY LA English DT Article; Proceedings Paper CT Fall AGU Conference on Deciphering Isotope Signatures of Earth Surface and Critical Zone Processes CY DEC, 2014 CL San Francisco, CA SP AGU DE Erosion; Radiocarbon; Sediment sources; Sierra Nevada; Soil organic matter; Stable isotopes ID SIERRA-NEVADA; EROSION; CYCLE; DEPOSITION; RADIOCARBON; LAND; SEDIMENTATION; REPLACEMENT; DEGRADATION; PERSISTENCE AB Soil erosion continuously redistributes soil and associated soil organic matter (SOM) on the Earth's surface, with important implications for biogeochemical cycling of essential elements and terrestrial carbon sequestration. Despite the importance of soil erosion, surprisingly few studies have evaluated the sources of eroded carbon (C). We used natural abundance levels of the stable and radioactive isotopes of C (C-13 and C-14) and stable isotope of nitrogen (N-15) to elucidate the origins of SOM eroded from low-order catchments along the western slopes of the Sierra Nevada of California, USA. Our work was conducted in two relatively undisturbed catchments (low elevation = 1800 m, and high elevation = 2300 m) of the Kings River Experimental Watersheds (KREW) in the Sierra National Forest. Sediment captured in basins at the outlet of each gauged watershed were compared to possible source materials, which included: upland surficial organic horizons (i.e., forest floor) and mineral soils (0-0.6 m) from three landform positions (i.e., crest, backslope, and toeslope), stream bank soils (0-0.6 m), and stream-bed materials (0-0.05 m). We found that most of the organic matter (OM) in the captured sediments was composed of O-horizon material that had high C concentrations. Radiocarbon analyses also showed that the captured OM is composed of modern (post-1950) C, with fraction modern values at or above 1.0. Our results suggest that surface (sheet) erosion, as opposed to channeling through established streams and episodic mass wasting events, is likely the largest source of sediment exported out of these minimally disturbed, headwater catchments. The erosional export of sediment with a high concentration of C, especially in the form of relatively undecomposed litter from the O horizon, suggests that a large fraction of the exported C is likely to be decomposed during or after erosion; hence, it is unlikely that soil erosion acts as a significant net sink for atmospheric CO2 in these low-order, temperate forest catchments. (C) 2016 Elsevier B.V. All rights reserved. C1 [McCorkle, Emma P.] Univ Calif, Environm Syst Grad Grp, Merced, CA USA. [Berhe, Asmeret Asefaw; Fogel, Marilyn L.; Hart, Stephen C.] Univ Calif, Life & Environm Sci, Merced, CA USA. [Berhe, Asmeret Asefaw; Fogel, Marilyn L.; Hart, Stephen C.] Univ Calif, Sierra Nevada Res Inst, Merced, CA USA. [Hunsaker, Carolyn T.] US Forest Serv, Pacific Southwest Res Stn, USDA, Fresno, CA USA. [Johnson, Dale W.] Univ Nevada, Dept Nat Resources & Environm Sci, Reno, NV 89557 USA. [McFarlane, Karis J.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA USA. RP McCorkle, EP (reprint author), Idaho State Univ, Reynolds Creek Crit Zone Observ, Pocatello, ID 83209 USA. EM mccoemma@isu.edu OI McFarlane, Karis/0000-0001-6390-7863 NR 73 TC 0 Z9 0 U1 20 U2 20 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 DEC 16 PY 2016 VL 445 BP 172 EP 184 DI 10.1016/j.chemgeo.2016.04.025 PG 13 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA ED8AC UT WOS:000389093100014 ER PT J AU Maccarini, M Watkins, EB Stidder, B Alcaraz, JP Cornell, BA Martin, DK AF Maccarini, Marco Watkins, Erik B. Stidder, Barry Alcaraz, Jean-Pierre Cornell, Bruce A. Martin, Donald K. TI Nanostructural determination of a lipid bilayer tethered to a gold substrate SO EUROPEAN PHYSICAL JOURNAL E LA English DT Article ID SPECULAR REFLECTION; MEMBRANES; SCATTERING; PHASE; NANOPARTICLES; TEMPERATURE; NEUTRONS; SURFACES; DENSITY; ANCHOR AB Tethered lipid bilayer membranes (tBLM) are planar membranes composed of free lipids and molecules tethered to a solid planar substrate providing a useful model of biological membranes for a wide range of biophysical studies and biotechnological applications. The properties of the tBLM depend on the free lipids and on the chemistry of the tethering molecules. We present a nanoscale characterization of a tBLM composed of deuterated 1,2-dimyristoyl-sn-glycero-3-phosphocholine (d-DMPC) free lipids, benzyl disulfide undecaethylene glycol phytanol (DLP) tethering molecules, and benzyl disulfiide tetraethylene glycol polar spacer molecules (PSM) used to control the areal density of tethering molecules through coadsorption. The use of selected isotopic substitution provides a way to distinguish the conformation and location of the tethered lipids from the free lipids and to elucidate how the two components influence the structure of the tBLM. These findings provide useful information to optimise the insertion of transmembrane proteins into the tethered bilayer system. C1 [Maccarini, Marco; Stidder, Barry; Alcaraz, Jean-Pierre; Martin, Donald K.] Univ Grenoble Alpes, TIMC IMAG UMR 5525, Grenoble, France. [Watkins, Erik B.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Cornell, Bruce A.] SDx Tethered Membranes Pty Ltd U6 30 32, Barcoo St, Roseville, NSW 2069, Australia. RP Maccarini, M (reprint author), Univ Grenoble Alpes, TIMC IMAG UMR 5525, Grenoble, France. EM marco.maccarini@imag.fr OI Maccarini, Marco/0000-0002-4555-3288 NR 37 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1292-8941 EI 1292-895X J9 EUR PHYS J E JI Eur. Phys. J. E PD DEC 15 PY 2016 VL 39 IS 12 AR 123 DI 10.1140/epje/i2016-16123-5 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA EP3ZC UT WOS:000397319200001 PM 27966072 ER PT J AU Yang, H Gao, P Rajashankar, KR Patel, DJ AF Yang, Hui Gao, Pu Rajashankar, Kanagalaghatta R. Patel, Dinshaw J. TI PAM-Dependent Target DNA Recognition and Cleavage by C2c1 CRISPR-Cas Endonuclease SO CELL LA English DT Article ID GUIDED SURVEILLANCE COMPLEX; CRYSTAL-STRUCTURE; BACTERIAL IMMUNITY; RNA; SYSTEMS; CPF1; RESISTANCE; CLASSIFICATION AB C2c1 is a newly identified guide RNA-mediated type V-B CRISPR-Cas endonuclease that site-specifically targets and cleaves both strands of target DNA. We have determined crystal structures of Alicyclo-bacillus acidoterrestris C2c1 (AacC2c1) bound to sgRNA as a binary complex and to target DNAs as ternary complexes, thereby capturing catalytically competent conformations of AacC2c1 with both target and non-target DNA strands independently positioned within a single RuvC catalytic pocket. Moreover, C2c1-mediated cleavage results in a staggered seven-nucleotide break of target DNA. crRNA adopts a pre-ordered five-nucleotide A-form seed sequence in the binary complex, with release of an inserted tryptophan, facilitating zippering up of 20-bp guide RNA: target DNA heteroduplex on ternary complex formation. Notably, the PAM-interacting cleft adopts a "locked'' conformation on ternary complex formation. Structural comparison of C2c1 ternary complexes with their Cas9 and Cpf1 counterparts highlights the diverse mechanisms adopted by these distinct CRISPR-Cas systems, thereby broadening and enhancing their applicability as genome editing tools. C1 [Yang, Hui; Gao, Pu; Patel, Dinshaw J.] Mem Sloan Kettering Canc Ctr, Structurel Biol Program, New York, NY 10065 USA. [Gao, Pu] Chinese Acad Sci, Inst Biophys, CAS Ctr Excellence Biomacromol, Key Lab Infect & Immun, Beijing 100101, Peoples R China. [Rajashankar, Kanagalaghatta R.] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA. [Rajashankar, Kanagalaghatta R.] Argonne Natl Lab, NE CAT, Adv Photon Source, Argonne, IL 60349 USA. RP Yang, H; Patel, DJ (reprint author), Mem Sloan Kettering Canc Ctr, Structurel Biol Program, New York, NY 10065 USA. EM yangh3@mskcc.org; pateld@mskcc.org FU NIGMS [P41 GM103403]; U.S. Department of Energy [DE-AC02-06CH11357]; NIHORIP HEI grant [S10 RR029205]; NIH [GM104962]; Memorial Sloan Kettering Cancer Center Core Grant [P30CA008748]; Cancer Research Institute Irvington Postdoctoral Fellowship; Institute of Biophysics, Beijing, China FX Wethank Satoko Ishibi-Murakami for technical assistance in generation of C2c1 mutants. X-ray diffraction studies were conducted at the Advanced Photon Source on the Northeastern Collaborative Access Team beamlines, which are supported by NIGMS grant P41 GM103403 and U.S. Department of Energy grant DE-AC02-06CH11357. The Pilatus 6M detector on 24-ID-C beam line is funded by a NIHORIP HEI grant (S10 RR029205). The research was supported by NIH grant GM104962 to D.J.P., the Memorial Sloan Kettering Cancer Center Core Grant (P30CA008748), Cancer Research Institute Irvington Postdoctoral Fellowship, and start-up funds from the Institute of Biophysics, Beijing, China to P.G. NR 34 TC 3 Z9 3 U1 9 U2 9 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 DEC 15 PY 2016 VL 167 IS 7 BP 1814 EP + DI 10.1016/j.cell.2016.11.053 PG 27 WC Biochemistry & Molecular Biology; Cell Biology SC Biochemistry & Molecular Biology; Cell Biology GA EJ3LW UT WOS:000393114700019 PM 27984729 ER PT J AU Sun, N Yearsley, J Baptiste, M Cao, Q Lettenmaier, DP Nijssen, B AF Sun, Ning Yearsley, John Baptiste, Marisa Cao, Qian Lettenmaier, Dennis P. Nijssen, Bart TI A spatially distributed model for assessment of the effects of changing land use and climate on urban stream quality SO HYDROLOGICAL PROCESSES LA English DT Article DE stream water quality; land use change; climate change; non-point source pollution ID SOIL-VEGETATION MODEL; SURFACE-WATER QUALITY; PUGET-SOUND BASIN; UNITED-STATES; IMPACTS; HYDROLOGY; PREDICTION; SYSTEM; COVER; AREAS AB While the effects of land use change in urban areas have been widely examined, the combined effects of climate and land use change on the quality of urban and urbanizing streams have received much less attention. We describe a modelling framework that is applicable to the evaluation of potential changes in urban water quality and associated hydrologic changes in response to ongoing climate and landscape alteration. The grid-based spatially distributed model, Distributed Hydrology Soil Vegetation Model-Water Quality (DHSVM-WQ), is an outgrowth of DHSVM that incorporates modules for assessing hydrology and water quality in urbanized watersheds at a high-spatial and high-temporal resolution. DHSVM-WQ simulates surface run-off quality and in-stream processes that control the transport of non-point source pollutants into urban streams. We configure DHSVM-WQ for three partially urbanized catchments in the Puget Sound region to evaluate the water quality responses to current conditions and projected changes in climate and/or land use over the next century. Here, we focus on total suspended solids (TSS) and total phosphorus (TP) from non-point sources (run-off), as well as stream temperature. The projection of future land use is characterized by a combination of densification in existing urban or partially urban areas and expansion of the urban footprint. The climate change scenarios consist of individual and concurrent changes in temperature and precipitation. Future precipitation is projected to increase in winter and decrease in summer, while future temperature is projected to increase throughout the year. Our results show that urbanization has a much greater effect than climate change on both the magnitude and seasonal variability of streamflow, TSS and TP loads largely because of substantially increased streamflow and particularly winter flow peaks. Water temperature is more sensitive to climate warming scenarios than to urbanization and precipitation changes. Future urbanization and climate change together are predicted to significantly increase annual mean streamflow (up to 55%), water temperature (up to 1.9 degrees C), TSS load (up to 182%) and TP load (up to 74%). Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Sun, Ning; Yearsley, John; Baptiste, Marisa; Nijssen, Bart] Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. [Sun, Ning] Pacific Northwest Natl Lab, Richland, WA USA. [Cao, Qian; Lettenmaier, Dennis P.] Univ Calif Los Angeles, Dept Geog, Los Angeles, CA 90024 USA. RP Nijssen, B (reprint author), Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. EM nijssen@uw.edu FU US Environmental Protection Agency [R835195]; Northwest Climate Science Center (NW CSC) US Geological Survey [G11AC20256]; Climate Impact Research Consortium partners at the University of Idaho; Oregon State University FX This research was funded in part by US Environmental Protection Agency Science to Achieve Results (STAR) grant no. R835195 to the University of Washington. The authors gratefully acknowledge the assistance of the Hydrologic Services Group of King County, the Utilities Department of the City of Bellevue and the US Geological Survey that provided observations used herein. Climate scenarios were developed under Northwest Climate Science Center (NW CSC) US Geological Survey grant no. G11AC20256 in collaboration with Climate Impact Research Consortium partners at the University of Idaho and Oregon State University. NR 60 TC 0 Z9 0 U1 14 U2 14 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0885-6087 EI 1099-1085 J9 HYDROL PROCESS JI Hydrol. Process. PD DEC 15 PY 2016 VL 30 IS 25 BP 4779 EP 4798 DI 10.1002/hyp.10964 PG 20 WC Water Resources SC Water Resources GA EJ2HK UT WOS:000393030500008 ER PT J AU Young, ID Ibrahim, M Chatterjee, R Gul, S Fuller, FD Koroidov, S Brewster, AS Tran, R Alonso-Mori, R Kroll, T Michels-Clark, T Laksmono, H Sierra, RG Stan, CA Hussein, R Zhang, M Douthit, L Kubin, M de Lichtenberg, C Pham, LV Nilsson, H Cheah, MH Shevela, D Saracini, C Bean, MA Seuffert, I Sokaras, D Weng, TC Pastor, E Weninger, C Fransson, T Lassalle, L Brauer, P Aller, P Docker, PT Andi, B Orville, AM Glownia, JM Nelson, S Sikorski, M Zhu, DL Hunter, MS Lane, TJ Aquila, A Koglin, JE Robinson, J Liang, MN Boutet, S Lyubimov, AY Uervirojnangkoorn, M Moriarty, NW Liebschner, D Afonine, PV Waterman, DG Evans, G Wernet, P Dobbek, H Weis, WI Brunger, AT Zwart, PH Adams, PD Zouni, A Messinger, J Bergmann, U Sauter, NK Kern, J Yachandra, VK Yano, J AF Young, Iris D. Ibrahim, Mohamed Chatterjee, Ruchira Gul, Sheraz Fuller, Franklin D. Koroidov, Sergey Brewster, Aaron S. Tran, Rosalie Alonso-Mori, Roberto Kroll, Thomas Michels-Clark, Tara Laksmono, Hartawan Sierra, Raymond G. Stan, Claudiu A. Hussein, Rana Zhang, Miao Douthit, Lacey Kubin, Markus de Lichtenberg, Casper Long Vo Pham Nilsson, Hakan Cheah, Mun Hon Shevela, Dmitriy Saracini, Claudio Bean, Mackenzie A. Seuffert, Ina Sokaras, Dimosthenis Weng, Tsu-Chien Pastor, Ernest Weninger, Clemens Fransson, Thomas Lassalle, Louise Braeuer, Philipp Aller, Pierre Docker, Peter T. Andi, Babak Orville, Allen M. Glownia, James M. Nelson, Silke Sikorski, Marcin Zhu, Diling Hunter, Mark S. Lane, Thomas J. Aquila, Andy Koglin, Jason E. Robinson, Joseph Liang, Mengning Boutet, Sebastien Lyubimov, Artem Y. Uervirojnangkoorn, Monarin Moriarty, Nigel W. Liebschner, Dorothee Afonine, Pavel V. Waterman, David G. Evans, Gwyndaf Wernet, Philippe Dobbek, Holger Weis, William I. Brunger, Axel T. Zwart, Petrus H. Adams, Paul D. Zouni, Athina Messinger, Johannes Bergmann, Uwe Sauter, Nicholas K. Kern, Jan Yachandra, Vittal K. Yano, Junko TI Structure of photosystem II and substrate binding at room temperature SO NATURE LA English DT Article ID OXYGEN-EVOLVING COMPLEX; PHOTOSYNTHETIC WATER OXIDATION; COHERENT-LIGHT SOURCE; O BOND FORMATION; AMMONIA BINDS; S-2 STATE; O-2-EVOLVING COMPLEX; DIFFRACTION; MANGANESE; SPECTROSCOPY AB Light-induced oxidation of water by photosystem II (PS II) in plants, algae and cyanobacteria has generated most of the dioxygen in the atmosphere. PS II, a membrane-bound multi-subunit pigment protein complex, couples the one-electron photochemistry at the reaction centre with the four-electron redox chemistry of water oxidation at the Mn4CaO5 cluster in the oxygen-evolving complex (OEC). Under illumination, the OEC cycles through five intermediate S-states (S-0 to S-4)(1), in which S-1 is the dark-stable state and S-3 is the last semi-stable state before O-O bond formation and O-2 evolution(2,3). A detailed understanding of the O-O bond formation mechanism remains a challenge, and will require elucidation of both the structures of the OEC in the different S-states and the binding of the two substrate waters to the catalytic site(4-6). Here we report the use of femtosecond pulses from an X-ray free electron laser (XFEL) to obtain damage-free, room temperature structures of dark-adapted (S-1), two-flash illuminated (2F; S-3-enriched), and ammonia-bound two-flash illuminated (2F-NH3; S-3-enriched) PS II. Although the recent 1.95 angstrom resolution structure of PS II at cryogenic temperature using an XFEL7 provided a damage-free view of the S-1 state, measurements at room temperature are required to study the structural landscape of proteins under functional conditions(8,9), and also for in situ advancement of the S-states. To investigate the water-binding site(s), ammonia, a water analogue, has been used as a marker, as it binds to the Mn4CaO5 cluster in the S-2 and S-3 states(10). Since the ammonia-bound OEC is active, the ammonia-binding Mn site is not a substrate water site(10-13). This approach, together with a comparison of the native dark and 2F states, is used to discriminate between proposed O-O bond formation mechanisms. C1 [Young, Iris D.; Chatterjee, Ruchira; Gul, Sheraz; Fuller, Franklin D.; Brewster, Aaron S.; Tran, Rosalie; Michels-Clark, Tara; Douthit, Lacey; Saracini, Claudio; Bean, Mackenzie A.; Pastor, Ernest; Lassalle, Louise; Moriarty, Nigel W.; Liebschner, Dorothee; Afonine, Pavel V.; Zwart, Petrus H.; Sauter, Nicholas K.; Yachandra, Vittal K.; Yano, Junko] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Ibrahim, Mohamed; Hussein, Rana; Zhang, Miao; Seuffert, Ina; Dobbek, Holger; Zouni, Athina] Humboldt Univ, Inst Biol, D-10099 Berlin, Germany. [Koroidov, Sergey; de Lichtenberg, Casper; Long Vo Pham; Nilsson, Hakan; Cheah, Mun Hon; Shevela, Dmitriy; Messinger, Johannes] Umea Univ, Inst Kemi, Kemiskt Biol Ctr, S-90187 Umea, Sweden. [Alonso-Mori, Roberto; Sierra, Raymond G.; Glownia, James M.; Nelson, Silke; Sikorski, Marcin; Zhu, Diling; Hunter, Mark S.; Lane, Thomas J.; Aquila, Andy; Koglin, Jason E.; Robinson, Joseph; Liang, Mengning; Boutet, Sebastien; Kern, Jan] SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA. [Kroll, Thomas; Laksmono, Hartawan; Sierra, Raymond G.; Stan, Claudiu A.; Weninger, Clemens; Fransson, Thomas; Bergmann, Uwe] SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA. [Kroll, Thomas; Sokaras, Dimosthenis; Weng, Tsu-Chien] SLAC Natl Accelerator Lab, SSRL, Menlo Pk, CA 94025 USA. [Kubin, Markus; Wernet, Philippe] Helmholtz Zentrum, Inst Methods & Instrumentat Synchrotron Radiat Re, D-14109 Berlin, Germany. [Braeuer, Philipp] Univ Oxford, Dept Biochem, S Parks Rd, Oxford OX1 3QU, England. [Braeuer, Philipp; Aller, Pierre; Docker, Peter T.; Orville, Allen M.; Evans, Gwyndaf] Diamond Light Source Ltd, Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England. [Andi, Babak] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. [Lyubimov, Artem Y.; Uervirojnangkoorn, Monarin; Weis, William I.; Brunger, Axel T.] Stanford Univ, Dept Mol & Cellular Physiol, Stanford, CA 94305 USA. [Lyubimov, Artem Y.; Uervirojnangkoorn, Monarin; Brunger, Axel T.] Stanford Univ, Howard Hughes Med Inst, Stanford, CA 94305 USA. [Waterman, David G.] STFC Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. [Waterman, David G.] Rutherford Appleton Lab, CCP4,Res Complex Harwell, Didcot OX11 0FA, Oxon, England. [Weis, William I.; Brunger, Axel T.] Stanford Univ, Dept Photon Sci, Stanford, CA 94305 USA. [Weis, William I.; Brunger, Axel T.] Stanford Univ, Dept Struct Biol, Stanford, CA 94305 USA. [Adams, Paul D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Messinger, Johannes] Uppsala Univ, Mol Biomimet, Dept Chem, Angstrom, SE-75237 Uppsala, Sweden. [Weng, Tsu-Chien] Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China. RP Yachandra, VK; Yano, J (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA.; Zouni, A (reprint author), Humboldt Univ, Inst Biol, D-10099 Berlin, Germany.; Messinger, J (reprint author), Umea Univ, Inst Kemi, Kemiskt Biol Ctr, S-90187 Umea, Sweden.; Messinger, J (reprint author), Uppsala Univ, Mol Biomimet, Dept Chem, Angstrom, SE-75237 Uppsala, Sweden. EM athina.zouni@hu-berlin.de; johannes.messinger@umu.se; johannes.messinger@umu.se; vkyachandra@lbl.gov; jyano@lbl.gov RI Kroll, Thomas/D-3636-2009; OI Evans, Gwyndaf/0000-0002-6079-2201 FU National Institutes of Health (NIH) [GM055302, GM110501, GM102520, GM117126]; Ruth L. Kirschstein National Research Service Award [GM116423-02]; Human Frontiers Science Project [RGP0063/2013 310]; DFG-Cluster of Excellence "UniCat"; Humboldt Universitat Berlin [Sfb1078]; Solar Fuels Strong Research Environment (Umea University); Artificial Leaf Project (K&A Wallenberg Foundation) [2011.0055]; Energimyndigheten [36648-1]; US DOE, OBES, CSGB Division; HHMI; Office of Science, DOE [DE-AC02-5CH11231]; BNL/US DOE, LDRD [11-008]; NIH/NCRR [2-P41-RR012408]; NIH/NIGMS [8P41GM103473-16, P41GM111244]; US DOE, OBER [FWP BO-70]; Diamond Light Source; Wellcome Trust; Biotechnology and Biological Sciences Research Council [102593]; DOE OBES [DE-AC02-05CH11231, DE-AC02-76SF00515]; DOE OBER; NIH [P41GM103393]; US DOE, Office of Science, OBES [DE-AC02-76SF00515]; [TP A5] FX This work was supported by the Director, Office of Science, Office of Basic Energy Sciences (OBES), Division of Chemical Sciences, Geosciences, and Biosciences (CSGB) of the Department of Energy (DOE) (J.Y., V.K.Y.) for X-ray methodology and instrumentation; National Institutes of Health (NIH) grants GM055302 (V.K.Y.) for PS II biochemistry, structure and mechanism, GM110501 (J.Y.) for instrumentation development for XFEL experiments, GM102520 and GM117126 (N.K.S.) for development of computational protocols for XFEL data; the Ruth L. Kirschstein National Research Service Award (GM116423-02, F.D.F.); and the Human Frontiers Science Project Award No. RGP0063/2013 310 (J.Y., U.B., P.W., A.Z.). The DFG-Cluster of Excellence "UniCat" coordinated by T.U. Berlin and Sfb1078 (Humboldt Universitat Berlin), TP A5 (A.Z., H.D.), the Solar Fuels Strong Research Environment (Umea University), the Artificial Leaf Project (K&A Wallenberg Foundation 2011.0055) and Energimyndigheten (36648-1) (J.M.) are acknowledged for support. H.L. and C.A.S. acknowledge support from the US DOE, OBES, CSGB Division. W.I.W. and A.T.B. acknowledge support from an HHMI Collaborative Innovation Award. D.G.W. is funded by industrial income received by CCP4. This research used resources of NERSC, a User Facility supported by the Office of Science, DOE, under Contract No. DE-AC02-5CH11231. Portions of this work were supported by a BNL/US DOE, LDRD grant (11-008; A.M.O.); and NIH/NCRR grant 2-P41-RR012408, NIH/NIGMS grants 8P41GM103473-16 and P41GM111244 and the US DOE, OBER grant FWP BO-70 (A.M.O., B.A.). A.M.O and P.T.D were supported in part by the Diamond Light Source, and A.M.O acknowledges support from a Strategic Award from the Wellcome Trust and the Biotechnology and Biological Sciences Research Council (grant 102593). P.B. was supported by a Wellcome Trust DPhil studentship. Testing of crystals and various parts of the setup were carried out at synchrotron facilities that were provided by the Advanced Light Source (ALS) in Berkeley and Stanford Synchrotron Radiation Lightsource (SSRL) in Stanford, funded by DOE OBES under contract DE-AC02-05CH11231 (ALS) and DE-AC02-76SF00515 (SSRL). The SSRL Structural Molecular Biology Program is supported by the DOE OBER and by the NIH (P41GM103393). Use of the LCLS and SSRL, SLAC National Accelerator Laboratory, is supported by the US DOE, Office of Science, OBES under Contract No. DE-AC02-76SF00515. We thank M. Bommer for discussions and help regarding structure refinement, crystallographic model building and validation, J. Hattne for his contributions to the development of XFEL diffraction data processing, A. Boussac for discussions on ammonia binding and his contributions to the substrate water exchange measurements of the S3 state in the presence of ammonia, and the previous CXI beamline scientist, G. Williams, for his support during the initial stages of this project. We thank the support staff at LCLS/SLAC and at SSRL (BL 6-2, 7-3) and ALS (BL 5.01, 5.0.2, 8.2.1). NR 68 TC 5 Z9 5 U1 52 U2 52 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 DEC 15 PY 2016 VL 540 IS 7633 BP 453 EP + DI 10.1038/nature20161 PG 22 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EE6JR UT WOS:000389716800046 PM 27871088 ER PT J AU Kendrick, BK Hazra, J Balakrishnan, N AF Kendrick, B. K. Hazra, Jisha Balakrishnan, N. TI Geometric phase effects in the ultracold D plus HD -> D plus HD and D plus HD <-> H+D-2 reactions SO NEW JOURNAL OF PHYSICS LA English DT Article DE geometric phase; ultracold molecules; ultracold chemistry; quantum interference; atomic and molecular collisions ID STATE TRANSITION-PROBABILITIES; HYDROGEN-EXCHANGE REACTION; POTENTIAL-ENERGY SURFACES; CONICAL INTERSECTION; CHEMICAL-REACTIONS; SCATTERING CALCULATIONS; MOLECULAR-SYSTEMS; H+H-2 REACTION; BOUND-STATES; NONADIABATIC COUPLINGS AB The results of accurate quantum reactive scattering calculations for the D + HD(v = 4, j = 0) -> D + HD (v', j'), D +HD (v = 4, j=0) -> H + D-2 (v', j') and H + D-2 (v = 4, j = 0) -> D + HD (v', j') reactions are presented for collision energies between 1 mu K and 100 K. The ab initio BKMP2 PES for the ground electronic state of H-3 is used and all values of total angular momentum between J = 0 - 4 are included. The general vector potential approach is used to include the geometric phase. The rotationally resolved, vibrationally resolved, and total reaction rate coefficients are reported as a function of collision energy. Rotationally resolved differential cross sections are also reported as a function of collision energy and scattering angle. Large geometric phase effects appear in the ultracold reaction rate coefficients which result in a significant enhancement or suppression of the rate coefficient (up to 3 orders of magnitude) relative to calculations which ignore the geometric phase. The results are interpreted using a new quantum interference mechanism which is unique to ultracold collisions. Significant effects of the geometric phase also appear in the rotationally resolved differential cross sections which lead to a very different oscillatory structure in both energy and scattering angle. Several shape resonances occur in the 1-10 K energy range and the geometric phase is shown to significantly alter the predicted resonance spectrum. The geometric phase effects and ultracold rate coefficients depend sensitively on the nuclear spin. Thus, experimentalists may be able to control the reaction by the selection of a particular nuclear spin state. C1 [Kendrick, B. K.] Los Alamos Natl Lab, Div Theoret, T-1,MS B221, Los Alamos, NM 87545 USA. [Hazra, Jisha; Balakrishnan, N.] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. RP Kendrick, BK (reprint author), Los Alamos Natl Lab, Div Theoret, T-1,MS B221, Los Alamos, NM 87545 USA. EM bkendric@lanl.gov FU US Department of Energy under Laboratory Directed Research and Development Program at Los Alamos National Laboratory [20140309ER]; National Security Administration of the US Department of Energy [DE-AC52-06NA25396]; Army Research Office, MURI [W911NF-12-1-0476]; National Science Foundation [PHY-1505557] FX BKK acknowledges that part of this work was done under the auspices of the US Department of Energy under Project No. 20140309ER of the Laboratory Directed Research and Development Program at Los Alamos National Laboratory. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Security Administration of the US Department of Energy under contract DE-AC52-06NA25396. The UNLV team acknowledges support from the Army Research Office, MURI grant No. W911NF-12-1-0476 and the National Science Foundation, grant No. PHY-1505557. NR 132 TC 0 Z9 0 U1 2 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1367-2630 J9 NEW J PHYS JI New J. Phys. PD DEC 15 PY 2016 VL 18 AR 123020 DI 10.1088/1367-2630/aa4fd2 PG 23 WC Physics, Multidisciplinary SC Physics GA EH1NP UT WOS:000391533900003 ER PT J AU Larsen, PH LaCommare, KH Eto, JH Sweeney, JL AF Larsen, Peter H. LaCommare, Kristina H. Eto, Joseph H. Sweeney, James L. TI Recent trends in power system reliability and implications for evaluating future investments in resiliency SO ENERGY LA English DT Article DE Electricity reliability; Power interruptions; Severe weather; Major event; Reliability metrics AB This study examines the relationship between annual changes in electricity reliability reported by a large cross-section of U.S. electricity distribution utilities over a period of 13 years and a broad set of potential explanatory variables, including weather and utility characteristics. We find statistically significant correlations between the average number of power interruptions experienced annually and above average wind speeds, precipitation, lightning strikes, and a measure of population density: customers per line mile. We also find significant relationships between the average number of minutes of power interruptions experienced and above average wind speeds, precipitation, cooling degree-days, and one strategy used to mitigate the impacts of severe weather: the amount of underground transmission and distribution line miles. Perhaps most importantly, we find a significant time trend of increasing annual average number of minutes of power interruptions over time-especially when interruptions associated with extreme weather are included. The research method described in this analysis can provide a basis for future efforts to project long-term trends in reliability and the associated benefits of strategies to improve grid resiliency to severe weather-both in the U.S. and abroad. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Larsen, Peter H.; LaCommare, Kristina H.; Eto, Joseph H.] Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Larsen, Peter H.; Sweeney, James L.] Stanford Univ, Stanford, CA 94305 USA. RP Larsen, PH (reprint author), Ernest Orlando Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 90R4000, Berkeley, CA 94720 USA. EM PHLarsen@lbl.gov FU Office of Electricity Delivery and Energy Reliability, National Electricity Delivery Division of the U.S. Department of Energy (DOE) [DEAC02-05CH11231] FX The work described in this report was funded by the Office of Electricity Delivery and Energy Reliability, National Electricity Delivery Division of the U.S. Department of Energy (DOE) under Contract No. DEAC02-05CH11231. NR 44 TC 0 Z9 0 U1 7 U2 7 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-5442 EI 1873-6785 J9 ENERGY JI Energy PD DEC 15 PY 2016 VL 117 BP 29 EP 46 DI 10.1016/j.energy.2016.10.063 PN 1 PG 18 WC Thermodynamics; Energy & Fuels SC Thermodynamics; Energy & Fuels GA EG0JP UT WOS:000390719000004 ER PT J AU Di Renzo, V Wohletz, K Civetta, L Moretti, R Orsi, G Gasparini, P AF Di Renzo, Valeria Wohletz, Kenneth Civetta, Lucia Moretti, Roberto Orsi, Giovanni Gasparini, Paolo TI The thermal regime of the Campi Flegrei magmatic system reconstructed through 3D numerical simulations SO JOURNAL OF VOLCANOLOGY AND GEOTHERMAL RESEARCH LA English DT Article DE 3D conductive/convective model; Campi Flegrei caldera; Magmatic system; Eruptive history; Hydrothermal convection ID NEAPOLITAN-YELLOW-TUFF; CAMPANIAN IGNIMBRITE; DEPOSITIONAL PROCESSES; DEFORMATION SOURCES; ERUPTIVE DYNAMICS; VOLCANIC DISTRICT; BLOCK-RESURGENCE; UNREST EPISODES; CALDERA; EVOLUTION AB We illustrate a quantitative conductive/convective thermal model incorporating a wide range of geophysical, petrological, geological, geochemical and isotopical observations that constrain the thermal evolution and present state of the Campi Flegrei caldera (CFc) magmatic system. The proposed model has been computed on the basis of the current knowledge of: (1) the volcanic and magmatic history of the volcano over the last 441 a, (2) its underlying crustal structure, and (3) the physical properties of the erupted magmas. 3D numerical simulations of heat conduction and convection within heterogeneous rock/magma materials with evolving heat sources and boundary conditions that simulate magma rise from a deep (>= 8 km depth) to shallow (2-6 km) reservoirs, magma chamber formation, magma extrusion, caldera collapse, and intra-caldera hydrothermal convection, have been carried out. The evolution of the CFc magmatic system through time has been simulated through different steps related to its changes in terms of depth, location and size of magma reservoirs and their replenishment. The thermal modeling results show that both heat conduction and convection have played an important role in the CFc thermal evolution, although with different timing. The simulated present heat distribution is in agreement with the measured geothermal profiles (Agip, 1987), reproduces the thermal gradient peaks at the CFc margins in correspondence to the anomalies in surface gradients (Corrado et al., 1998), and suggests temperatures of 700 degrees C at depth of 4 km in the central portion of the caldera, in agreement with the estimated temperature for the brittle-ductile transition (Hill, 1992). (C) 2016 Elsevier B.V. All rights reserved. C1 [Di Renzo, Valeria; Moretti, Roberto] Seconda Univ Napoli, Dipartimento Ingn Civile Design Edilizia & Ambien, Via Roma 29, I-81031 Aversa, CE, Italy. [Wohletz, Kenneth] Los Alamos Natl Lab, Earth & Environm Sci, Los Alamos, NM USA. [Civetta, Lucia; Orsi, Giovanni] Univ Napoli Federico II, Dipartimento Sci Terra Ambiente & Risorse, Largo San Marcellino 10, I-80138 Naples, Italy. [Gasparini, Paolo] Anal & Monitoraggio Rischio Ambientale AMRA Ctr S, Via Nuova Agnano,11, I-80125 Naples, Italy. RP Moretti, R (reprint author), Seconda Univ Napoli, Dipartimento Ingn Civile Design Edilizia & Ambien, Via Roma 29, I-81031 Aversa, CE, Italy. EM roberto.moretti@unina2.it OI Moretti, Roberto/0000-0003-2031-5192 FU "Project V1 - Unrest, INGV-DPC''; "PRIN-MIUR'' [2009MCN52R_002] FX This work was funded by "Project V1 - Unrest, INGV-DPC 2007-2009 agreement" awarded to Lucia Civetta and by "PRIN-MIUR 2009, cod. 2009MCN52R_002" awarded to Roberto Moretti. NR 96 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0377-0273 EI 1872-6097 J9 J VOLCANOL GEOTH RES JI J. Volcanol. Geotherm. Res. PD DEC 15 PY 2016 VL 328 BP 210 EP 221 DI 10.1016/j.jvolgeores.2016.11.004 PG 12 WC Geosciences, Multidisciplinary SC Geology GA EG3UH UT WOS:000390969700017 ER PT J AU Ranjan, R Biswal, JK Subramaniam, S Singh, KP Stenfeldt, C Rodriguez, LL Pattnaik, B Arzt, J AF Ranjan, Rajeev Biswal, Jitendra K. Subramaniam, Saravanan Singh, Karam Pal Stenfeldt, Carolina Rodriguez, Luis L. Pattnaik, Bramhadev Arzt, Jonathan TI Foot-and-Mouth Disease Virus-Associated Abortion and Vertical Transmission following Acute Infection in Cattle under Natural Conditions SO PLOS ONE LA English DT Article ID IMMUNODEFICIENCY VIRUS; VIRAL PATHWAYS; TISSUE TROPISM; BOVINE-TISSUES; CARRIER STATE; PATHOGENESIS; LAMBS; HYBRIDIZATION; LOCALIZATION; MYOCARDITIS AB Foot-and-mouth disease (FMD) is a highly contagious and economically important viral disease of cloven-hoofed animals, including domestic and wild host species. During recent FMD outbreaks in India, spontaneous abortions were reported amongst FMD-affected and asymptomatic cows. The current study was an opportunistic investigation of these naturally occurring bovine abortions to assess causality of abortion and vertical transmission of FMDV from infected cows to fetuses. For this purpose, fetal tissue samples of eight abortuses (heart, liver, kidney, spleen, palatine tonsil, umbilical cord, soft palate, tongue, lungs, and submandibular lymph node) were collected and screened by various detection methods, including viral genome detection, virus isolation, and immunomicroscopy. Amongst these cases, gross pathological changes were observed in 3 abortuses. Gross pathological findings included blood-tinged peritoneal and pleural effusions and myocarditis. Hearts of infected calves had mild to moderate degeneration and necrosis of the myocardium with moderate infiltration by mixed inflammatory cells. Localization of FMDV antigen was demonstrated in lungs and soft palate by immunomicroscopy. FMDV serotype O viral genome was recovered from 7 of 8 cases. Infectious FMDV serotype O was rescued by chemical transfection of the total RNA extracted from three soft palate samples and was sequenced to confirm 100% identity of the VP1 (capsid) coding region with isolates collected from infected cattle during the acute phase of infection. Based upon these findings, it may be concluded that FMDV-associated abortion occurred among the infected pregnant cows included within this study and FMDV was subsequently transmitted vertically to fetuses. This is the first documentation of FMDV-associated abortions in cattle. C1 [Ranjan, Rajeev; Biswal, Jitendra K.; Subramaniam, Saravanan; Pattnaik, Bramhadev] ICAR Res Complex, Directorate Foot & Mouth Dis, Naini Tal, Uttarakhand, India. [Singh, Karam Pal] IVRI Izatnagar, CADRAD, Bareilly, Uttar Pradesh, India. [Stenfeldt, Carolina; Rodriguez, Luis L.; Arzt, Jonathan] ARS, Foreign Anim Dis Res Unit, USDA, Plum Isl Anim Dis Ctr, Greenport, NY 11944 USA. [Stenfeldt, Carolina] Oak Ridge Inst Sci & Educ, PIADC Res Participat Program, Oak Ridge, TN USA. RP Ranjan, R (reprint author), ICAR Res Complex, Directorate Foot & Mouth Dis, Naini Tal, Uttarakhand, India.; Arzt, J (reprint author), ARS, Foreign Anim Dis Res Unit, USDA, Plum Isl Anim Dis Ctr, Greenport, NY 11944 USA. EM drrajraj@gmail.com; jonathan.arzt@ars.usda.gov OI Arzt, Jonathan/0000-0002-7517-7893 FU Indian Council of Agricultural Research, New Delhi; Agricultural Research Service-Current Research information System Project [1940-32000-057-00D]; United States Department of State, Biosecurity Engagement Program through the United States Department of Agriculture, Agricultural Research Service Office of International Research Programs; Plum Island Animal Disease Center Research Participation Program fellowship; PIADC Research Participation Program fellowships; Biological Engagement Program, Department of State FX This work was funded by the Indian Council of Agricultural Research, New Delhi. Additional funding was provided by Agricultural Research Service-Current Research information System Project 1940-32000-057-00D and the United States Department of State, Biosecurity Engagement Program through the United States Department of Agriculture, Agricultural Research Service Office of International Research Programs. The funding sources had no role in study design, data collection and analysis or the decision to publish the work. CS is a recipient of a Plum Island Animal Disease Center Research Participation Program fellowship, administered by the Oak Ridge Institute for Science and Education (ORISE, www.orau.org) through an interagency agreement with the US Department of Energy.; We are thankful to staff of experimental dairy farm for their invaluable cooperation during this study. Technical assistance of Mr. Basant, Uttam Nath Goswami, Shyam Lal Tamta, and Mr. B. D as are highly acknowledged. Steven Pauszek and Michael Eschbaumer areacknowledged for review of the manuscript. CS was a recipient of PIADC Research Participation Program fellowships, administered by the Oak Ridge Institute for Science and Education (ORISE) through an interagency agreement with the U.S. Department of Energy. The Office of International Research Programs, Agricultural Research Service USDA facilitated funding from the Biological Engagement Program, Department of State. NR 61 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 DEC 15 PY 2016 VL 11 IS 12 AR e0167163 DI 10.1371/journal.pone.0167163 PG 15 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG7HN UT WOS:000391217400013 PM 27977708 ER PT J AU Jiang, H Wang, JAJ AF Jiang, Hao Wang, Jy-An John TI Spent nuclear fuel system dynamic stability under normal conditions of transportation SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article AB In a horizontal layout of a spent nuclear fuel (SNF) assembly under normal conditions of transportation (NCT), the fuel assembly's skeleton formed by guide tubes and spacer grids is the primary load bearing structure for carrying and transferring the vibration loads within an SNF assembly. Therefore, the integrity of guide tubes and spacer grids will dictate the vibration amplitude/intensity of the fuel assembly during transport, and must be considered when designing multipurpose purpose canister (MPC) for safe SNF transport. This paper investigates the SNF assembly deformation dynamics during normal vibration mode, as well as the transient shock mode inside the cask during NO'. Dynamic analyses were performed in the frequency domain to study frequency characteristic of the fuel assembly system and in the time domain to simulate the transient dynamic response of the fuel assembly. To further evaluate the intensity of contact interaction induced by the local contacts' impact loading at the spacer grid, detailed models of the actual spring and dimples of the spacer grids were created. The impacts between the fuel rod and springs and dimples were simulated with a 20 g transient shock load. The associated contact interaction intensities, in terms of reaction forces, were estimated from the finite element analyses (FEA) results. The bending moment estimated from the resultant stress on the clad under 20 g transient shock can be used to define the loading in cyclic integrated reversible-bending fatigue tester (CIRFT) vibration testing for the equivalent condition. To estimate the damage potential of the transient shock to the SNF vibration lifetime, drop tests were performed on the CIRFT specimens. FEA was used to investigate the contact reaction at CIRFT test samples during impact loading induced by drop tests, and the result was compared with that from a 20 g acceleration transient shock load. (C) 2016 Elsevier B.V. All rights reserved. C1 [Jiang, Hao; Wang, Jy-An John] Oak Ridge Natl Lab, Div Mat Sci & Technol, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Wang, JAJ (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM wangja@ornl.gov FU DOE Used Fuel Disposition Campaign (UFDC) under DOE [DE-AC05-00OR22725]; UT-Battelle, LLC FX This research was sponsored by the DOE Used Fuel Disposition Campaign (UFDC) under DOE contract DE-AC05-00OR22725 with UT-Battelle, LLC. Authors thank Hong Wang for CIRFT testing data, Nicholas Klymyshyn for valuable discussion, and program managers Bruce Bevard and John Scaglione for their support and guidance during the program development. NR 20 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD DEC 15 PY 2016 VL 310 BP 1 EP 14 DI 10.1016/j.nucengdes.2016.09.033 PG 14 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EG0QD UT WOS:000390736400001 ER PT J AU Burkes, DE Senor, DJ Casella, AM AF Burkes, Douglas E. Senor, David J. Casella, Andrew M. TI A model to predict failure of irradiated U-Mo dispersion fuel SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article ID MATRIX INTERACTION; NUCLEAR-FUEL; AL; PRODUCTS; RELEASE AB Numerous global programs are focused on the continued development of existing and new research and test reactor fuels to achieve maximum attainable uranium loadings to support the conversion of a number of the world's remaining high-enriched uranium fueled reactors to low-enriched uranium fuel. Some of these programs are focused on development and qualification of a fuel design that consists of a uranium molybdenum (U-Mo) alloy dispersed in an aluminum matrix as one option for reactor conversion. The current paper extends a failure model originally developed for UO2-stainless steel dispersion fuels and uses currently available thermal mechanical property information for the materials of interest in the currently proposed design. A number of fabrication and irradiation parameters were investigated to understand the conditions at which failure of the matrix, classified as onset of pore formation in the matrix, might occur. The results compared well with experimental observations published as part of the Reduced Enrichment for Research and Test Reactors (RERTR)-6 and -7 mini-plate experiments. Fission rate, a function of the U-235 enrichment, appeared to be the most influential parameter in premature failure, mainly as a result of increased interaction layer formation and operational temperature, which coincidentally decreased the strength of the matrix and caused more rapid fission gas production and recoil into the surrounding matrix material. Addition of silicon to the matrix appeared effective at reducing the rate of interaction layer formation and can extend the performance of a fuel plate under a certain set of irradiation conditions, primarily moderate heat flux and burnup. Increasing the dispersed fuel particle diameter may also be effective, but only when combined with other parameters, e.g., lower enrichment and increased Si concentration. The model may serve as a valuable tool in initial experimental design. (C) 2016 Elsevier B.V. All rights reserved. C1 [Burkes, Douglas E.; Senor, David J.; Casella, Andrew M.] Pacific Northwest Natl Lab, Nucl Engn & Anal Grp, POB 999 MSIN K8-34, Richland, WA 99352 USA. RP Burkes, DE (reprint author), Pacific Northwest Natl Lab, Nucl Engn & Anal Grp, POB 999 MSIN K8-34, Richland, WA 99352 USA. EM Douglas.Burkes@pnnl.gov FU United States Department of Energy [DE-AC05-76RL01830]; National Nuclear Security Administration Office of Material Management and Minimization Reactor Conversion Program FX This work was conducted at Pacific Northwest National Laboratory operated by Battelle for the United States Department of Energy under Contract DE-AC05-76RL01830. The work is in support of the National Nuclear Security Administration Office of Material Management and Minimization Reactor Conversion Program. NR 32 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD DEC 15 PY 2016 VL 310 BP 48 EP 56 DI 10.1016/j.nucengdes.2016.09.032 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EG0QD UT WOS:000390736400005 ER PT J AU Mohanty, S Soppet, WK Majumdar, S Natesan, I AF Mohanty, Subhasish Soppet, William K. Majumdar, Saurin Natesan, Irishnamurti TI Thermal-mechanical stress analysis of pressurized water reactor pressure vessel with/without a preexisting crack under grid load following conditions SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article AB In this paper, we present thermal-mechanical stress analysis of a pressurized water reactor pressure vessel and its hot-leg and cold-leg nozzles. Results are presented from thermal and thermal-mechanical stress analysis under reactor heat-up, cool-down, and grid load-following conditions. Analysis results are given with and without the presence of preexisting crack in the reactor nozzle (axial crack in hot leg nozzle). From the model results it is found that the stress-strain states are significantly higher in case of presence of crack than without crack. The stress-strain state under grid load following condition are more realistic compared to the stress-strain state estimated assuming simplified transients. (C) 2016 Elsevier B.V. All rights reserved. C1 [Mohanty, Subhasish; Soppet, William K.; Majumdar, Saurin; Natesan, Irishnamurti] Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Mohanty, S (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM smohanty@anl.gov FU U.S. Department of Energy's Light Water Reactor Sustainability Program FX This research was funded by the U.S. Department of Energy's Light Water Reactor Sustainability Program under the work package of environmental fatigue study, program manager Dr. Keith Leonard. NR 35 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD DEC 15 PY 2016 VL 310 BP 112 EP 124 DI 10.1016/j.nucengdes.2016.09.020 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EG0QD UT WOS:000390736400010 ER PT J AU Stempien, JD Ballinger, RG Forsberg, CW AF Stempien, John D. Ballinger, Ronald G. Forsberg, Charles W. TI An integrated model of tritium transport and corrosion in Fluoride Salt-Cooled High-Temperature Reactors (FHRs) - Part I: Theory and benchmarking SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article DE Tritium; Tritium transport; Corrosion; FHR; Flibe; Molten salt; Fluoride salt; MSR; MSRE ID LI2BEF4 MOLTEN-SALT; STAINLESS-STEEL; ELEVATED-TEMPERATURES; STRUCTURAL-MATERIALS; HYDROGEN; FLIBE; DEUTERIUM; DIFFUSION; PERMEATION; BEHAVIOR AB The Fluoride Salt-Cooled High-Temperature Reactor (FHR) is a pebble bed nuclear reactor concept cooled by a liquid fluoride salt known as "flibe" ((LiF)-Li-7-BeF2). A model of TRITium Diffusion EvolutioN and Transport (TRIDENT) was developed for use with FHRs and benchmarked with experimental data, TRIDENT is the first model to integrate the effects of tritium production in the salt via neutron transmutation, with the effects of the chemical redox potential, tritium mass transfer, tritium diffusion through pipe walls, tritium uptake by graphite, selective chromium attack by tritium fluoride, and corrosion product mass transfer. While data from a forced-convection polythermal loop of molten salt containing tritium did not exist for comparison, TRIDENT calculations were compared to data from static salt diffusion tests in flibe and flinak (0.465LiF-0.115NaF-0.42KF) salts. In each case, TRIDENT matched the transient and steady-state behavior of these tritium diffusion experiments. The corrosion model in TRIDENT was compared against the natural convection flow-loop experiments at the Oak Ridge National Laboratory (ORNL) from the 1960s and early 19705 which used Molten Salt Reactor Experiment (MSRE) fuel-salt containing UF4. Despite the lack of data required by TRIDENT for modeling the loops, some reasonable results were obtained. The TRIDENT corrosion rates follow the experimentally observed dependence on the square root of the product of the chromium solid-state diffusion coefficient with time. Additionally the TRIDENT model predicts mass transfer of corrosion products from the hot to the cold leg (as was observed in the experiments with salts containing UF4). In a separate paper the results of TRIDENT simulations in a prototypical FHR are presented. (C) 2016 Elsevier B.V. All rights reserved. C1 [Stempien, John D.; Ballinger, Ronald G.; Forsberg, Charles W.] MIT, Dept Nucl Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. RP Stempien, JD (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM john.stempien@inl.gov; hvymet@mit.edu; cforsber@mit.edu FU Department of Energy (DOE) Nuclear Energy University Program (NEUP) [NEUP14-7476] FX This work was made possible by the Department of Energy (DOE) Nuclear Energy University Program (NEUP), which awarded a 3-year Integrated Research Project (IRP): (under grant number NEUP14-7476) to MIT and its partners at the University of California-Berkeley and the University of Wisconsin-Madison for research and development of the Fluoride-Salt-Cooled High-Temperature Reactor (FHR). NR 66 TC 2 Z9 2 U1 3 U2 3 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD DEC 15 PY 2016 VL 310 BP 258 EP 272 DI 10.1016/j.nucengdes.2016.10.051 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EG0QD UT WOS:000390736400022 ER PT J AU Saouma, VE Hariri-Ardebili, MA Le Pape, Y Balaji, R AF Saouma, Victor E. Hariri-Ardebili, Mohammad Amin Le Pape, Yann Balaji, Rajagopalan TI Effect of alkali-silica reaction on the shear strength of reinforced concrete structural members. A numerical and statistical study SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article ID FRACTURE; MODEL; ASR; CAPACITY; BRIDGE AB The residual structural shear resistance of concrete members without shear reinforcement and subject to alkali-aggregate reaction (ASR) is investigated by finite element analysis. A parametric numerical study of 648 analyses considering various structural members' geometries, boundary conditions, ASR-induced losses of materials properties, ASR expansions and reinforcement ratios is conducted. As a result of competitive mechanisms (e.g., ASR-induced prestressing caused by the longitudinal reinforcement) and loss of concrete materials properties, important scatter in terms of gain or loss of shear strength is observed: about 50% of the studied configurations lead to a degradation of structural performance. The range of variation in terms of post-ASR shear resistance is extremely scattered, in particular, when ASR results in out of -plane expansion only. Influencing factors are derived by two methods: (i) visual inspection of boxplots and probability distributions, and (ii) information criteria within multiple-linear regression analysis. (C) 2016 Elsevier B.V. All rights reserved. C1 [Saouma, Victor E.; Hariri-Ardebili, Mohammad Amin; Balaji, Rajagopalan] Univ Colorado, Dept Civil Engn, Boulder, CO 80305 USA. [Le Pape, Yann] Oak Ridge Natl Lab, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Le Pape, Y (reprint author), Oak Ridge Natl Lab, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM lepapeym@ornl.gov FU U.S. Department of Energy (DOE) Light Water Reactor Sustainability Program; UT-Battelle, LLC [DE-AC05-00OR22725]; U.S. Department of Energy; Department of Energy; DOE Public Access Plan FX This research is sponsored by the U.S. Department of Energy (DOE) Light Water Reactor Sustainability Program. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 29 TC 0 Z9 0 U1 10 U2 10 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD DEC 15 PY 2016 VL 310 BP 295 EP 310 DI 10.1016/j.nucengdes.2016.10.012 PG 16 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EG0QD UT WOS:000390736400025 ER PT J AU Solom, M Kirkland, KV AF Solom, Matthew Kirkland, Karen Vierow TI Experimental investigation of BWR Suppression Pool stratification during RCIC system operation SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article; Proceedings Paper CT Japan-US Seminar on Two-Phase Flow Dynamics CY MAY 10-15, 2015 CL Purdue Univ, West Lafayette, IN HO Purdue Univ DE Boiling Water Reactor (BWR); Reactor Core Isolation Cooling (RCIC) System; Suppression Pool; Thermal stratification; Chugging oscillation ID DIRECT-CONTACT CONDENSATION AB In Boiling Water Reactor (BWR) nuclear power plants with the Mark I containment, the condition of the Suppression Pool can be a large influence on overall plant safety. When the Reactor Core Isolation Cooling (RCIC) System is operating, steam from the reactor drives the RCIC turbine and is then exhausted to the Suppression Pool. When subcooled, the pool can readily condense the steam, warming it up in the process. However, if hot spots or thermal stratification appear, this can limit the Suppression Pool's ability to perform its safety functions, and can be a limiting factor for RCIC System operation. In order to better understand the RCIC system and its true limits of long-term operation, an experimental model of the system was constructed at the Laboratory for Nuclear Heat Transfer Systems at Texas ARIBA University (TAMU). These tests provide confirmation of thermal stratification in the Suppression Pool from RCIC System operations, and show a significant degree of dependence on pressure in the airspace above the pool. In the TAMU facility, vertical thermal stratification was limited to 21 degrees C when fully vented to atmospheric pressure, while pre-pressurization led to stratification well in excess of 60 degrees C. (C) 2016 Elsevier B.V. All rights reserved. C1 [Solom, Matthew] Sandia Natl Labs, MS-0748,POB 5800, Albuquerque, NM 87185 USA. [Kirkland, Karen Vierow] Texas A&M Univ, Dept Nucl Engn, MS 3133, College Stn, TX 77843 USA. RP Solom, M (reprint author), Sandia Natl Labs, MS-0748,POB 5800, Albuquerque, NM 87185 USA. EM msolom@sandia.gov NR 11 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD DEC 15 PY 2016 VL 310 BP 564 EP 569 DI 10.1016/j.nucengdes.2016.10.045 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EG0QD UT WOS:000390736400047 ER PT J AU Zang, H Jiang, WL Liu, WB Devaraj, A Edwards, DJ Henager, CH Kurtz, RJ Li, T He, CH Yun, D Wang, ZG AF Zang, Hang Jiang, Weilin Liu, Wenbo Devaraj, Arun Edwards, Danny J. Henager, Charles H., Jr. Kurtz, Richard J. Li, Tao He, Chaohui Yun, Di Wang, Zhiguang TI Vacancy effects on the formation of He and Kr cavities in 3C-SiC irradiated and annealed at elevated temperatures SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS LA English DT Article DE He and Kr cavities; Vacancy effect; High-temperature annealing; Ion irradiation; 3C-SiC ID CUBIC SILICON-CARBIDE; HELIUM IMPLANTATION; AG DIFFUSION; DEGREES-C; ION; EVOLUTION; BEHAVIOR; DEFECTS; ENERGY AB Polycrystalline 3C-SiC was sequentially irradiated at 400 and 750 degrees C with 120 keV He2+ and 4 MeV Kr15+ ions to 10(17) and 4 x 10(16) cm(-2), respectively. The Kr15+ ions penetrated the entire depth region of the He2+ ion implantation. Three areas of He2+, Kr15+ and He2+ + Kr15+ ion implanted SiC were created through masked overlapping irradiation. The sample was subsequently annealed at 1600 degrees C in vacuum and characterized using cross-sectional transmission electron microscopy and energy-dispersive X-ray spectroscopy. Compared to the He2+ ion only implanted SiC, He cavities show a smaller size and higher density in the co-implanted SiC. At 25 dpa, presence of He in the co-implanted 3C-SiC significantly promotes cavity growth; much smaller voids are formed in the Kr15+ ion only irradiated SiC at the same dose. In addition, local Kr migration and trapping at cavities occurs, but long-range Kr diffusion in SiC is not observed up to 1600 degrees C. (C) 2016 Elsevier B.V. All rights reserved. C1 [Zang, Hang; Liu, Wenbo; Li, Tao; He, Chaohui; Yun, Di] Xi An Jiao Tong Univ, Dept Nucl Sci & Technol, Xian 710049, Peoples R China. [Jiang, Weilin; Devaraj, Arun; Edwards, Danny J.; Henager, Charles H., Jr.; Kurtz, Richard J.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Wang, Zhiguang] Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China. RP Zang, H; Jiang, WL (reprint author), Xi An Jiao Tong Univ, Dept Nucl Sci & Technol, Xian 710049, Peoples R China.; Jiang, WL (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM zanghang@xjtu.edu.cn; weilin.jiang@pnnl.gov OI Jiang, Weilin/0000-0001-8302-8313 FU China Scholarship Council; National Natural Science Foundation of China [11405124]; U.S. DOE Office of Fusion Energy Sciences [DE-AC05-76RL01830] FX We are grateful to Todd Allen (INL) for providing the CVD SiC samples in this study, Guiqiu Zheng (MIT) for sample polishing, Jinyu Li and Huiping Liu (IMPCAS) for ion implantation, Jiandong Zhang and Zihua Zhu (PNNL) for SIMS measurement, and to Xuemei Wang and Lin Shao (Texas A&M University) for RBS analysis. Zang was financially supported by China Scholarship Council during his visit to PNNL. This study was supported by the National Natural Science Foundation of China (No. 11405124) and the U.S. DOE Office of Fusion Energy Sciences under Contract DE-AC05-76RL01830. NR 41 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-583X EI 1872-9584 J9 NUCL INSTRUM METH B JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms PD DEC 15 PY 2016 VL 389 BP 40 EP 47 DI 10.1016/j.nimb.2016.11.017 PG 8 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Atomic, Molecular & Chemical; Physics, Nuclear SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EG0TS UT WOS:000390745700008 ER PT J AU Adamczyk, L Adkins, JK Agakishiev, G Aggarwal, MM Ahammed, Z Alekseev, I Anderson, DM Aoyama, R Aparin, A Arkhipkin, D Aschenauer, EC Ashraf, MU Attri, A Averichev, GS Bai, X Bairathi, V Bellwied, R Bhasin, A Bhati, AK Bhattarai, P Bielcik, J Bielcikova, J Bland, LC Bordyuzhin, IG Bouchet, J Brandenburg, JD Brandin, AV Bunzarov, I Butterworth, J Caines, H Sanchez, MCD Campbell, JM Cebra, D Chakaberia, I Chaloupka, P Chang, Z Chatterjee, A Chattopadhyay, S 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 Du, CM Dunkelberger, LE Dunlop, JC Efimov, LG Engelage, J Eppley, G Esha, R Esumi, S Evdokimov, O Eyser, O Fatemi, R Fazio, S Federic, 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 Greiner, L Grosnick, D Gunarathne, DS Guo, Y Gupta, A Gupta, S Guryn, W Hamad, AI Hamed, A Haque, R Harris, JW He, L Heppelmann, S Heppelmann, S Hirsch, A Hoffmann, GW Horvat, S Huang, HZ Huang, B Huang, T Huang, X Huck, P Humanic, TJ 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 Koetke, DD Kosarzewski, LK Kraishan, AF Kravtsov, P Krueger, K Kumar, L Lamont, MAC Landgraf, JM Landry, D Lauret, J Lebedev, A Lednicky, R Lee, JH Li, Y Li, C Li, X Li, W Li, X Lin, T Lisa, MA Liu, F Liu, Y Ljubicic, T Llope, WJ Lomnitz, M Longacre, RS Luo, X Luo, S Ma, GL Ma, R Ma, L Ma, YG Magdy, N Majka, R Manion, A Margetis, S Markert, C Matis, HS McDonald, D McKinzie, S Meehan, K Mei, C Miller, ZW Minaev, NG Mioduszewski, S Mishra, D Mohanty, B Mondal, MM Morozov, DA Mustafa, MK Nandi, BK Nasim, M Nayak, TK Nigmatkulov, G Niida, T Nogach, LV Nonaka, T Novak, J Nurushev, SB Odyniec, G Ogawa, A Oh, K Okorokov, VA Olvitt, D Page, BS Pak, R Pan, YX 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 Sakrejda, I Salur, S Sandweiss, J Sarkar, A Schambach, J Scharenberg, RP Schmah, AM Schmidke, WB Schmitz, N Seger, J Seyboth, P Shah, N Shahaliev, E Shanmuganathan, PV Shao, M Sharma, MK Sharma, A Sharma, B Shen, WQ Shi, Z Shi, SS Shou, QY Sichtermann, EP Sikora, R Simko, M Singha, S Skoby, MJ Smirnov, D Smirnov, N Solyst, W Song, L Sorensen, P Spinka, HM Srivastava, B Stanislaus, TDS Stepanov, M Stock, R Strikhanov, M Stringfellow, B Sugiura, T Sumbera, M Summa, B Sun, Y Sun, Z Sun, XM Surrow, B Svirida, DN Tang, Z Tang, AH Tarnowsky, T Tawfik, A Thader, J Thomas, JH Timmins, AR Tlusty, D Todoroki, T Tokarev, M Trentalange, S Tribble, RE Tribedy, P Tripathy, SK Tsai, OD Ullrich, T Underwood, DG Upsal, I Van Buren, G van Nieuwenhuizen, G Varma, R Vasiliev, AN Vertesi, R Videbaek, F Vokal, S Voloshin, SA Vossen, A Wang, G Wang, JS Wang, F Wang, Y Wang, Y Webb, JC Webb, G Wen, L Westfall, GD Wieman, H Wissink, SW Witt, R Wu, Y Xiao, ZG Xie, G Xie, W Xin, K Xu, Z Xu, H Xu, N Xu, J Xu, YF Xu, QH Yang, Y Yang, Y Yang, S Yang, Q Yang, Y Yang, C Ye, Z Ye, Z Yi, L Yip, K Yoo, IK Yu, N Zbroszczyk, H Zha, W Zhang, J Zhang, Z Zhang, J Zhang, S Zhang, XP Zhang, JB Zhang, Y Zhang, S Zhao, J Zhong, C Zhou, L Zhu, X Zoulkarneeva, Y Zyzak, M AF Adamczyk, L. Adkins, J. K. Agakishiev, G. Aggarwal, M. M. Ahammed, Z. 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. 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. Bunzarov, I. Butterworth, J. Caines, H. Sanchez, M. Calderon de la Barca Campbell, J. M. Cebra, D. Chakaberia, I. Chaloupka, P. Chang, Z. Chatterjee, A. Chattopadhyay, S. 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. Du, C. M. Dunkelberger, L. E. Dunlop, J. C. Efimov, L. G. Engelage, J. Eppley, G. Esha, R. Esumi, S. Evdokimov, O. Eyser, O. Fatemi, R. Fazio, S. Federic, 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. Greiner, L. Grosnick, D. Gunarathne, D. S. Guo, Y. Gupta, A. Gupta, S. Guryn, W. Hamad, A. I. Hamed, A. Haque, R. Harris, J. W. He, L. Heppelmann, S. Heppelmann, S. Hirsch, A. Hoffmann, G. W. Horvat, S. Huang, H. Z. Huang, B. Huang, T. Huang, X. Huck, P. Humanic, T. J. 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. Koetke, D. D. Kosarzewski, L. K. Kraishan, A. F. Kravtsov, P. Krueger, K. Kumar, L. Lamont, M. A. C. Landgraf, J. M. Landry, D. Lauret, J. Lebedev, A. Lednicky, R. Lee, J. H. Li, Y. Li, C. Li, X. Li, W. Li, X. Lin, T. Lisa, M. A. Liu, F. Liu, Y. Ljubicic, T. Llope, W. J. Lomnitz, M. Longacre, R. S. Luo, X. Luo, S. Ma, G. L. Ma, R. Ma, L. Ma, Y. G. Magdy, N. Majka, R. Manion, A. Margetis, S. Markert, C. Matis, H. S. McDonald, D. McKinzie, S. Meehan, K. Mei, C. Miller, Z. W. Minaev, N. G. Mioduszewski, S. Mishra, D. Mohanty, B. Mondal, M. M. Morozov, D. A. Mustafa, M. K. Nandi, B. K. Nasim, Md. Nayak, T. K. Nigmatkulov, G. Niida, T. Nogach, L. V. Nonaka, T. Novak, J. Nurushev, S. B. Odyniec, G. Ogawa, A. Oh, K. Okorokov, V. A. Olvitt, D., Jr. Page, B. S. Pak, R. Pan, Y. X. 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. Sakrejda, I. Salur, S. Sandweiss, J. Sarkar, A. Schambach, J. Scharenberg, R. P. Schmah, A. M. Schmidke, W. B. Schmitz, N. Seger, J. Seyboth, P. Shah, N. Shahaliev, E. Shanmuganathan, P. V. Shao, M. Sharma, M. K. Sharma, A. Sharma, B. Shen, W. Q. Shi, Z. Shi, S. S. Shou, Q. Y. Sichtermann, E. P. Sikora, R. Simko, M. Singha, S. Skoby, M. J. Smirnov, D. Smirnov, N. Solyst, W. Song, L. Sorensen, P. Spinka, H. M. Srivastava, B. Stanislaus, T. D. S. Stepanov, M. Stock, R. Strikhanov, M. Stringfellow, B. Sugiura, T. Sumbera, M. Summa, B. Sun, Y. Sun, Z. Sun, X. M. Surrow, B. Svirida, D. N. Tang, Z. Tang, A. H. Tarnowsky, T. Tawfik, A. Thader, J. Thomas, J. H. Timmins, A. R. Tlusty, D. Todoroki, T. Tokarev, M. Trentalange, S. Tribble, R. E. Tribedy, P. Tripathy, S. K. Tsai, O. D. Ullrich, T. Underwood, D. G. Upsal, I. Van Buren, G. van Nieuwenhuizen, G. Varma, R. Vasiliev, A. N. Vertesi, R. Videbaek, F. Vokal, S. Voloshin, S. A. Vossen, A. Wang, G. Wang, J. S. Wang, F. Wang, Y. 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, G. Xie, W. Xin, K. Xu, Z. Xu, H. Xu, N. Xu, J. Xu, Y. F. Xu, Q. H. Yang, Y. Yang, Y. Yang, S. Yang, Q. Yang, Y. Yang, C. Ye, Z. Ye, Z. Yi, L. Yip, K. Yoo, I-K. Yu, N. Zbroszczyk, H. Zha, W. Zhang, J. Zhang, Z. Zhang, J. Zhang, S. Zhang, X. P. Zhang, J. B. Zhang, Y. Zhang, S. Zhao, J. Zhong, C. Zhou, L. Zhu, X. Zoulkarneeva, Y. Zyzak, M. CA STAR Collaboration TI Upsilon production in U plus U collisions at root s(NN)=193 GeV measured with the STAR experiment SO PHYSICAL REVIEW C LA English DT Article ID ENERGY NUCLEAR COLLISIONS; AU COLLISIONS; DISSOCIATION; SUPPRESSION; CHARMONIUM; PLASMA AB We present a measurement of the inclusive production of. mesons in U + U collisions at root s(NN) = 193 GeV at midrapidity (vertical bar y vertical bar < 1). Previous studies in central Au+Au collisions at root s(NN) = 200 GeV show a suppression of Upsilon (1S+2S+3S) production relative to expectations from the Upsilon yield in p+p collisions scaled by the number of binary nucleon-nucleon collisions (N-coll), with an indication that the.(1S) state is also suppressed. The present measurement extends the number of participant nucleons in the collision (N-part) by 20% compared to Au+Au collisions, and allows us to study a system with higher energy density. We observe a suppression in both the Upsilon (1S+2S+3S) and Upsilon (1S) yields in central U+U data, which consolidates and extends the previously observed suppression trend in Au+Au collisions. C1 [Adamczyk, L.; Fulek, L.; Przybycien, M.; Sikora, R.] AGH Univ Sci & Technol, FPACS, PL-30059 Krakow, Poland. [Adkins, J. K.; Fatemi, R.; Ramachandran, S.] Univ Kentucky, Lexington, KY 40506 USA. [Agakishiev, G.; Aparin, A.; Averichev, G. S.; Bunzarov, I.; 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.; Zoulkarneeva, Y.] Joint Inst Nucl Res, Dubna 141980, Russia. [Aggarwal, M. M.; Attri, A.; Bhati, A. K.; Kumar, L.; Pruthi, N. K.; Sharma, B.] Panjab Univ, Chandigarh 160014, India. [Ahammed, Z.; Chatterjee, A.; Chattopadhyay, S.; Nayak, T. K.] Ctr Variable Energy Cyclotron, Kolkata 700064, India. [Alekseev, I.; Bordyuzhin, I. G.; Svirida, D. N.] Alikhanov Inst Theoret & Expt Phys, Moscow 117218, Russia. [Alekseev, I.; Brandin, A. V.; Kochenda, L.; Kravtsov, P.; Nigmatkulov, G.; Okorokov, V. A.; Strikhanov, M.] Natl Res Nucl Univ MEPhI, Moscow 115409, Russia. [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. [Aoyama, R.; Arkhipkin, D.; Aschenauer, E. C.; Bland, L. C.; Chakaberia, I.; Christie, W.; Debbe, R. R.; Didenko, L.; Dunlop, J. C.; Esumi, S.; Eyser, O.; Fazio, S.; Fisyak, Y.; Guryn, W.; Jia, J.; Ke, H. W.; Lamont, M. A. C.; Landgraf, J. M.; Lauret, J.; Lebedev, A.; Lee, J. H.; Ljubicic, T.; Longacre, R. S.; Ma, R.; Nonaka, T.; Ogawa, A.; Page, B. S.; Pak, R.; Pile, P.; Ruan, L.; Schmidke, W. B.; Smirnov, D.; Sorensen, P.; Sugiura, T.; Tang, A. H.; Todoroki, T.; Tribedy, P.; Ullrich, T.; Van Buren, G.; van Nieuwenhuizen, G.; Videbaek, F.; Webb, J. C.; Webb, G.; Xu, Z.; Yip, K.] Brookhaven Natl Lab, Upton, NY 11973 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. [Bai, X.; Feng, Z.; Huck, P.; Liu, F.; Luo, X.; Pei, H.; Shi, S. S.; Sun, X. M.; Wang, Y.; Xu, J.; Yang, Y.; Yu, N.; Zhang, J. B.] Cent China Normal Univ, Wuhan 430079, Hubei, Peoples R China. [Bairathi, V.; Haque, R.; Mishra, D.; Mohanty, B.] Natl Inst Sci Educ & Res, Bhubaneswar 751005, Orissa, India. [Bellwied, R.; McDonald, D.; Song, L.; Timmins, A. R.] Univ Houston, Houston, TX 77204 USA. [Bhasin, A.; Gupta, A.; Gupta, S.; Sharma, M. K.; Sharma, A.] Univ Jammu, Jammu 180001, India. [Bhattarai, P.; Hoffmann, G. W.; Jentsch, A.; Markert, C.; Ray, R. L.; Schambach, J.] Univ Texas Austin, Austin, TX 78712 USA. 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F.; Zhang, Z.; Zhang, S.; Zhong, C.] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. [Chen, X.; Du, C. M.; Sun, Z.; Wang, J. S.; Xu, H.; Yang, Y.; Zhang, J.] Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China. [Cherney, M.; De Silva, L. C.; Rehbein, M. J.; Roth, J. D.; Seger, J.] Creighton Univ, Omaha, NE 68178 USA. [Contin, G.; Dong, X.; Greiner, L.; Manion, A.; Matis, H. S.; McKinzie, S.; Mustafa, M. K.; Odyniec, G.; Porter, J.; Poskanzer, A. M.; Ritter, H. G.; Sakrejda, I.; Salur, S.; Schmah, A. M.; Shi, Z.; Sichtermann, E. P.; Thader, J.; Thomas, J. H.; Wieman, H.; Xu, N.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Crawford, H. J.; Engelage, J.; Judd, E. G.; Perkins, C.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Das, S.; Sahu, P. K.; Tripathy, S. K.] Inst Phys, Bhubaneswar 751005, Orissa, India. [Deng, J.; Mei, C.; Xu, Q. H.; Zhang, J.] Shandong Univ, Jinan 250100, Shandong, Peoples R China. [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. [Dilks, C.; Heppelmann, S.; Summa, B.] Penn State Univ, University Pk, PA 16802 USA. [Drachenberg, J. L.] Lamar Univ, Dept Phys, Beaumont, TX 77710 USA. [Dunkelberger, L. E.; Esha, R.; Huang, H. Z.; Igo, G.; Landry, D.; Nasim, Md.; Pan, Y. X.; Trentalange, S.; Tsai, O. D.; Wang, G.; Wen, L.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. [Evdokimov, O.; Huang, B.; Khan, Z.; Luo, S.; Miller, Z. W.; Pandit, Y.; Ye, Z.; Ye, Z.] Univ Illinois, Chicago, IL 60607 USA. [Finch, E.] Southern Connecticut State Univ, New Haven, CT 06515 USA. [Garand, D.; He, L.; Hirsch, A.; Qiu, H.; Scharenberg, R. P.; Srivastava, B.; Stepanov, M.; Stringfellow, B.; Wang, F.; Xie, W.; Zhao, J.] Purdue Univ, W Lafayette, IN 47907 USA. [Gibson, A.; Grosnick, D.; Koetke, D. D.; Stanislaus, T. D. S.] Valparaiso Univ, Valparaiso, IN 46383 USA. [Girard, M.; Kikola, D. P.; Kisiel, A.; Kosarzewski, L. K.; Pluta, J.; Poniatowska, K.; Zbroszczyk, H.] Warsaw Univ Technol, PL-00661 Warsaw, Poland. [Gunarathne, D. S.; Kraishan, A. F.; Li, X.; Olvitt, D., Jr.; Posik, M.; Quintero, A.; Surrow, B.] Temple Univ, Philadelphia, PA 19122 USA. [Guo, Y.; Jiang, K.; Li, C.; Li, X.; Shao, M.; Sun, Y.; Tang, Z.; Xie, G.; Yang, S.; Yang, Q.; Yang, C.; Zha, W.; Zhang, Y.; Zhang, S.; Zhou, L.] Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China. [Huang, T.; Yang, Y.] Natl Cheng Kung Univ, Tainan 70101, Taiwan. [Jacobs, W. W.; Kalinkin, D.; Lin, T.; Skoby, M. J.; Solyst, W.; Vossen, A.; Wissink, S. W.] Indiana Univ, Bloomington, IN 47408 USA. [Jia, J.; Magdy, N.] SUNY Stony Brook, Stony Brook, NY 11794 USA. [Jowzaee, S.; Kauder, K.; Llope, W. J.; Niida, T.; Putschke, J.; Voloshin, S. A.] Wayne State Univ, Detroit, MI 48201 USA. [Kisel, I.; Stock, R.; Zyzak, M.] FIAS, D-60438 Frankfurt, Germany. [Krueger, K.; Spinka, H. M.; Underwood, D. G.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Nandi, B. K.; Sarkar, A.; Varma, R.] Indian Inst Technol, Mumbai 400076, Maharashtra, India. [Novak, J.; Tarnowsky, T.; Westfall, G. D.] Michigan State Univ, E Lansing, MI 48824 USA. [Oh, K.; Yoo, I-K.] Pusan Natl Univ, Pusan 46241, South Korea. [Pawlik, B.] Inst Nucl Phys PAN, PL-31342 Krakow, Poland. [Reed, R.] Lehigh Univ, Bethlehem, PA 18015 USA. [Schmitz, N.; Seyboth, P.] Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. [Tawfik, A.] WLCAPP, Cairo 11571, Egypt. [Witt, R.] US Naval Acad, Annapolis, MD 21402 USA. RP Adamczyk, L (reprint author), AGH Univ Sci & Technol, FPACS, PL-30059 Krakow, Poland. RI Ma, Yu-Gang/M-8122-2013; Gunarathne, Devika/C-4903-2017 OI Ma, Yu-Gang/0000-0002-0233-9900; Gunarathne, Devika/0000-0002-7155-7418 FU RHIC Operations Group and RCF at BNL; NERSC Center at LBNL; Open Science Grid consortium; Office of Nuclear Physics within the U.S. DOE Office of Science of China; U.S. NSF of China; Ministry of Education and Science of the Russian Federation of China; NSFC of China; CAS of China; MoST of China; MoE of China; National Research Foundation of Korea, (Taiwan); GA of the Czech Republic; FIAS of Germany; DAE of India; DST of India; UGC of India; National Science Centre of Poland; National Research Foundation of the Republic of Croatia; Ministry of Science, Education and Sports of the Republic of Croatia; Rosatom of Russia; MSMT of the Czech Republic; NCKU (Taiwan) 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. NSF, the Ministry of Education and Science of the Russian Federation, NSFC, CAS, MoST and MoE of China, the National Research Foundation of Korea, NCKU (Taiwan), GA and MSMT of the Czech Republic, FIAS of Germany, DAE, DST, and UGC of India, the National Science Centre of Poland, National Research Foundation, the Ministry of Science, Education and Sports of the Republic of Croatia, and Rosatom of Russia. NR 44 TC 0 Z9 0 U1 10 U2 10 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD DEC 15 PY 2016 VL 94 IS 6 AR 064904 DI 10.1103/PhysRevC.94.064904 PG 9 WC Physics, Nuclear SC Physics GA EF4BQ UT WOS:000390269900001 ER PT J AU Akers, C Laird, AM Fulton, BR Ruiz, C Bardayan, DW Buchmann, L Christian, G Davids, B Erikson, L Fallis, J Hager, U Hutcheon, D Martin, L Murphy, AS Nelson, K Ottewell, D Rojas, A Spyrou, A AF Akers, C. Laird, A. M. Fulton, B. R. Ruiz, C. Bardayan, D. W. Buchmann, L. Christian, G. Davids, B. Erikson, L. Fallis, J. Hager, U. Hutcheon, D. Martin, L. Murphy, A. St J. Nelson, K. Ottewell, D. Rojas, A. Spyrou, A. TI Measurement of radiative proton capture on F-18 and implications for oxygen-neon novae reexamined SO PHYSICAL REVIEW C LA English DT Article ID NUCLEOSYNTHESIS; STARS; ISAC; GAS AB Background: The rate of the F-18(p,gamma)Ne-19 reaction affects the final abundance of the radioisotope F-18 ejected from novae. This nucleus is important as its abundance is thought to significantly influence the first-stage 511-keV and continuum gamma-ray emission in the aftermath of novae. No successful measurement of this reaction existed prior to this work, and the rate used in stellar models had been calculated based on incomplete information from contributing resonances. Purpose: Of the two resonances thought to provide a significant contribution to the astrophysical reaction rate, located at E-c.m. = 330 and 665 keV, the former has a radiative width estimated from the assumed analog state in the mirror nucleus, F-19, while the latter resonance does not have an analog state assignment, resulting in an arbitrary radiative width being assumed. As such, a direct measurement was needed to establish what role this resonance plays in the destruction of F-18 at nova temperatures. This paper extends and takes the place of a previous Letter which reported the strength of the E-c.m. = 665 keV resonance. Method: The DRAGON recoil separator was used to directly measure the strength of the important 665-keV resonance in this reaction, in inverse kinematics, by observing Ne-19 reaction products. A radioactive F-18 beam was provided by the ISAC facility at TRIUMF. R-matrix calculations were subsequently used to evaluate the significance of the results at astrophysical energies. Results: We report the direct measurement of the F-18(p, gamma)Ne-19 reaction with the reevaluation of several detector efficiencies and the use of an updated Ne-19 level scheme in the reaction rate analysis. The strength of the 665-keV resonance (Ex = 7.076 MeV) is found to be an order of magnitude weaker than currently assumed in nova models. An improved analysis of the previously reported data is presented here, resulting in a slightly different value for the resonance strength. These small changes, however, do not alter the primary conclusions. Conclusions: Reaction rate calculations definitively show that the 665-keV resonance plays no significant role in the destruction of F-18 at nova temperatures. C1 [Akers, C.; Ruiz, C.; Buchmann, L.; Christian, G.; Davids, B.; Fallis, J.; Hutcheon, D.; Martin, L.; Ottewell, D.; Rojas, A.] TRIUMF, Vancouver, BC V6T 2A3, Canada. [Akers, C.; Laird, A. M.; Fulton, B. R.] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England. [Bardayan, D. W.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [Erikson, L.] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Hager, U.] Colorado Sch Mines, Golden, CO 80401 USA. [Murphy, A. St J.] Univ Edinburgh, SUPA, Sch Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland. [Nelson, K.] McMaster Univ, Hamilton, ON L8S 4L8, Canada. [Spyrou, A.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Spyrou, A.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Spyrou, A.] Michigan State Univ, Joint Inst Nucl Astrophys, E Lansing, MI 48824 USA. [Akers, C.] Inst for Basic Sci Korea, Rare Isotope Sci Project, 701,Yuseong Daero 1689 Gil, Daejeon 34047, South Korea. [Bardayan, D. W.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Christian, G.] Texas A&M Univ, Inst Cyclotron, College Stn, TX 77843 USA. [Christian, G.] Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77843 USA. [Hager, U.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. RP Akers, C (reprint author), TRIUMF, Vancouver, BC V6T 2A3, Canada.; Akers, C (reprint author), Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England.; Akers, C (reprint author), Inst for Basic Sci Korea, Rare Isotope Sci Project, 701,Yuseong Daero 1689 Gil, Daejeon 34047, South Korea. EM cakers@ibs.re.kr FU TRIUMF through the National Research Council of Canada; Natural Sciences & Engineering Research Council of Canada; Science and Technology Facilities Council; National Science Foundation [PHY 11-02511, PHY 08-22648, PHY 14-19765]; DOE Office of Nuclear Physics FX The authors would like to thank the beam delivery and ISAC operations groups at TRIUMF. We are also extremely grateful for the invaluable assistance in beam production from Marik Dombsky and Pierre Bricault. Anuj Parikh and Jordi Jose also provided the authors with valuable correspondence. TRIUMF is funded through the National Research Council of Canada, and the DRAGON Program acknowledges the support of the Natural Sciences & Engineering Research Council of Canada. The U.K. authors would like to acknowledge the support of the Science and Technology Facilities Council. A.S. was supported by the National Science Foundation under Grant Nos. PHY 11-02511 and PHY 08-22648 ( Joint Institute for Nuclear Astrophysics). D.W.B. was supported by the DOE Office of Nuclear Physics and by National Science Foundation Grant No PHY 14-19765. The University of Edinburgh is a charitable body, registered in Scotland, with the registration number SC005336. NR 35 TC 0 Z9 0 U1 4 U2 4 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9985 EI 2469-9993 J9 PHYS REV C JI Phys. Rev. C PD DEC 15 PY 2016 VL 94 IS 6 AR 065803 DI 10.1103/PhysRevC.94.065803 PG 12 WC Physics, Nuclear SC Physics GA EF4BQ UT WOS:000390269900002 ER PT J AU Burr, T Croft, S Jarman, K Nicholson, A Norman, C Walsh, S AF Burr, Tom Croft, Stephen Jarman, Ken Nicholson, Andrew Norman, Claude Walsh, Stephen TI Improved uncertainty quantification in nondestructive assay for nonproliferation SO CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS LA English DT Article DE Approximate Bayesian computation; Calibration; Item-specific bias; Non-destructive assay; Uncertainty-quantification; Random error variance; Systematic error variance ID APPROXIMATE BAYESIAN COMPUTATION; INVERSE REGRESSION METHODS; MEASUREMENT ERROR; CALIBRATION; SPECTROSCOPY; IMPACT AB This paper illustrates methods to improve uncertainty quantification (UQ) for non-destructive assay (NDA) measurements used in nuclear nonproliferation. First, it is shown that current bottom-up UQ applied to calibration data is not always adequate, for three main reasons: (1) Because there are errors in both the predictors and the response, calibration involves a ratio of random quantities, and calibration data sets in NDA usually consist of only a modest number of samples (3-10); therefore, asymptotic approximations involving quantities needed for UQ such as means and variances are often not sufficiently accurate; (2) Common practice overlooks that calibration implies a partitioning of total error into random and systematic error, and (3) In many NDA applications, test items exhibit non-negligible departures in physical properties from calibration items, so model-based adjustments are used, but item-specific bias remains in some data. Therefore, improved bottom-up UQ using calibration data should predict the typical magnitude of item-specific bias, and the suggestion is to do so by including sources of item-specific bias in synthetic calibration data that is generated using a combination of modeling and real calibration data. Second, for measurements of the same nuclear material item by both the facility operator and international inspectors, current empirical (top-down) UQ is described for estimating operator and inspector systematic and random error variance components. A Bayesian alternative is introduced that easily accommodates constraints on variance components, and is more robust than current top-down methods to the underlying measurement error distributions. C1 [Burr, Tom; Norman, Claude] IAEA, Informat Management Safeguards Dept, Vienna, Austria. [Croft, Stephen; Nicholson, Andrew] Oak Ridge Natl Lab, Nucl Secur & Isotope Technol, Oak Ridge, TN USA. [Jarman, Ken] Pacific Northwest Natl Lab, Appl Stat & Computat Modeling, Richland, WA USA. [Walsh, Stephen] IAEA, Dept Safeguards, Qual Management, Vienna, Austria. RP Burr, T (reprint author), IAEA, Informat Management Safeguards Dept, Vienna, Austria. EM t.burr@iaea.org OI Walsh, Stephen/0000-0002-0505-648X NR 38 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-7439 EI 1873-3239 J9 CHEMOMETR INTELL LAB JI Chemometrics Intell. Lab. Syst. PD DEC 15 PY 2016 VL 159 BP 164 EP 173 DI 10.1016/j.chemolab.2016.10.007 PG 10 WC Automation & Control Systems; Chemistry, Analytical; Computer Science, Artificial Intelligence; Instruments & Instrumentation; Mathematics, Interdisciplinary Applications; Statistics & Probability SC Automation & Control Systems; Chemistry; Computer Science; Instruments & Instrumentation; Mathematics GA EF1HA UT WOS:000390074700016 ER PT J AU Stevens, MJ Rempe, SLB AF Stevens, Mark J. Rempe, Susan L. B. TI Ion-Specific Effects in Carboxylate Binding Sites SO JOURNAL OF PHYSICAL CHEMISTRY B LA English DT Article ID DENSITY-FUNCTIONAL THEORY; INITIO MOLECULAR-DYNAMICS; QUASI-CHEMICAL THEORY; ALKALI-METAL IONS; GIBBS FREE-ENERGY; X-RAY-ABSORPTION; HOFMEISTER SERIES; AQUEOUS-SOLUTIONS; POLYMER ELECTROLYTES; HYDRATION STRUCTURE AB Specific ion binding by carboxylates (-COO-) is a broadly important topic because -COO- is one of the most common functional groups coordinated to metal ions in metalloproteins and synthetic polymers. We apply quantum chemical methods and the quasi-chemical free-energy theory to investigate how variations in the number of -COO- ligands in a binding site determine ion-binding preferences. We study a series of monovalent (Li+, Na+, K+, Cs+) and divalent (Zn2+, Ca2+) ions relevant to experimental work on ion channels and ionomers. Of two competing hypotheses, our results support the ligand field strength hypothesis and follow the reverse Hofmeister series for ion solvation and ion transfer from aqueous solution to binding sites with the preferred number of ligands. New insight arises from the finding that ion-binding sequences can be manipulated and even reversed just by constraining the number of carboxylate ligands in the binding sites. Our results help clarify the discrepancy in ion association between molecular ligands in aqueous solutions and ionomers, and their chemical analogues in ion-channel binding sites. C1 [Stevens, Mark J.] Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA. [Rempe, Susan L. B.] Sandia Natl Labs, Biol & Engn Sci, POB 5800, Albuquerque, NM 87185 USA. RP Stevens, MJ (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA.; Rempe, SLB (reprint author), Sandia Natl Labs, Biol & Engn Sci, POB 5800, Albuquerque, NM 87185 USA. EM msteve@sandia.gov; slrempe@sandia.gov FU Sandia's LDRD program; DTRA-Joint Science and Technology Office for Chemical & Biological Defense [DTRA10027IA-3167]; U.S. DOE's NNSA [DE-AC04-94AL85000]; U.S. DOE Office of BES user facility at Los Alamos National Lab [DE-AC52-06NA25396] FX This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. DOE Office of BES user facility at Los Alamos National Lab (contract DE-AC52-06NA25396) and Sandia National Labs (contract DE-AC04-94AL85000). Funding was provided by Sandia's LDRD program and the DTRA-Joint Science and Technology Office for Chemical & Biological Defense (IAA number DTRA10027IA-3167) (S.L.B.R.). Sandia National Labs is a multimission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's NNSA under contract DE-AC04-94AL85000. NR 99 TC 0 Z9 0 U1 14 U2 14 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1520-6106 J9 J PHYS CHEM B JI J. Phys. Chem. B PD DEC 15 PY 2016 VL 120 IS 49 BP 12519 EP 12530 DI 10.1021/acs.jpcb.6b10641 PG 12 WC Chemistry, Physical SC Chemistry GA EF1GB UT WOS:000390072200011 PM 27973817 ER PT J AU Horne, GP Grimes, TS Mincher, BJ Mezyk, SP AF Horne, G. P. Grimes, T. S. Mincher, B. J. Mezyk, S. P. TI Reevaluation of Neptunium-Nitric Acid Radiation Chemistry by Multiscale Modeling SO JOURNAL OF PHYSICAL CHEMISTRY B LA English DT Article ID TBP EXTRACTION SYSTEM; CATALYZED OXIDATION; AQUEOUS-SOLUTION; PULSE-RADIOLYSIS; GAMMA-RADIOLYSIS; KINETICS; EQUILIBRIUM; SIMULATION; ELECTRONS; MECHANISM AB Multiscale modeling has been used to quantitatively reevaluate the radiation chemistry of neptunium in a range of aerated nitric acid solutions (0.1-6.0 mol dm(-3)). Exact calculation of initial radiolytic yields accounting for changes in radiation track chemistry was found to be crucial for reproducing experimental data. The gamma irradiation induces changes in the Np(VI)/Np(V) oxidation-state distribution, predominantly driven by reactions involving HNO2, H2O2, NO2 center dot, and NO3 center dot from the radiolysis of aqueous nitric acid. Oxidation of Np(V) by NO3 center dot (k = 8.1 x 10(8) dm(3) mol(-1) s(-1)) provides the initial increase in Np(VI) concentration, while also delaying net reduction of Np(VI) by consuming HNO2. Reduction of Np(VI) is dominated by thermal reactions with HNO2 (k = 0.7-73 dm(3) mol(-1) s(-1)) and H2O2 (k = 1.9 dm(3) mol(-1) s(-1)). A steady state is eventually established once the concentration of Np(V) is sufficiently high to be oxidized by NO2 center dot (k= 2.4 x 10(2)-3.1 x 10(4) dm(3) mol(-1) s(-1)). An additional thermal oxidation reaction between Np(V) and HNO3 (k = 2.0 x 10(3) dm(3) mol(-1) s(-1)) is required for nitric acid concentrations >4.0 mol dm(-3). For 0.1 mol dm(-3) HNO3, the rate of Np(VI) reduction is in excess of that which can be accounted for by radiolytic product mass balance, suggesting the existence of a catalytic-acid-dependent reduction process. C1 [Horne, G. P.; Mezyk, S. P.] Calif State Univ Long Beach, Long Beach, CA 90804 USA. [Horne, G. P.] Univ Notre Dame, Radiat Res Lab, Notre Dame, IN 46556 USA. [Grimes, T. S.; Mincher, B. J.] Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. RP Horne, GP (reprint author), Calif State Univ Long Beach, Long Beach, CA 90804 USA.; Horne, GP (reprint author), Univ Notre Dame, Radiat Res Lab, Notre Dame, IN 46556 USA. EM gregory.p.home@gmail.com RI Mincher, Bruce/C-7758-2017; OI Horne, Gregory/0000-0003-0596-0660 FU US-DOE; DOE-Idaho Operations Office [DE-AC07-05ID14517, DE-NE0008406] FX This research has been funded by the US-DOE Assistant Secretary for NE, under the FCR&D Radiation Chemistry program; DOE-Idaho Operations Office Contract DE-AC07-05ID14517 and DE-NE0008406 grant. NR 26 TC 1 Z9 1 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1520-6106 J9 J PHYS CHEM B JI J. Phys. Chem. B PD DEC 15 PY 2016 VL 120 IS 49 BP 12643 EP 12649 DI 10.1021/acs.jpcb.6b09683 PG 7 WC Chemistry, Physical SC Chemistry GA EF1GB UT WOS:000390072200022 PM 27973843 ER PT J AU Han, KS Rajput, NN Vijayakumar, M Wei, XL Wang, W Hu, JZ Persson, KA Mueller, KT AF Han, Kee Sung Rajput, Nav Nidhi Vijayakumar, M. Wei, Xiaoliang Wang, Wei Hu, Jianzhi Persson, Kristin A. Mueller, Karl T. TI Preferential Solvation of an Asymmetric Redox Molecule SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID ION-PAIR FORMATION; DYNAMICS; NUCLEATION; RELAXATION; SIMULATION; CARBONATE; SOLVENTS; LIQUIDS AB The fundamental correlations between solubility and solvation structure for the electrolyte system comprising N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistri-fluoromethylsulfonimide (Fc1N112-TFSI) dissolved in a ternary carbonate solvent mixture is analyzed using combined NMR relaxation and computational methods. Probing the evolution of the solvent solvent, ion solvent and ion ion interactions with an increase in solute concentration provides a molecular level understanding of the solubility limit of the Fc1N112-TFSI system. An increase in solute concentration leads to pronounced Fc1N112-TFSI contact-ion pair formation by diminishing solvent solvent and ion solvent type interactions. At the solubility limit, the precipitation of solute is initiated through agglomeration of contact ion pairs due to overlapping solvation shells. C1 [Han, Kee Sung; Vijayakumar, M.; Wei, Xiaoliang; Wang, Wei; Hu, Jianzhi; Mueller, Karl T.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Rajput, Nav Nidhi; Persson, Kristin A.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Han, Kee Sung; Rajput, Nav Nidhi; Vijayakumar, M.; Wei, Xiaoliang; Hu, Jianzhi; Persson, Kristin A.; Mueller, Karl T.] Joint Ctr Energy Storage Res, Lemont, IL 60439 USA. [Persson, Kristin A.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Vijayakumar, M; Mueller, KT (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA.; Vijayakumar, M; Mueller, KT (reprint author), Joint Ctr Energy Storage Res, Lemont, IL 60439 USA. EM vijay@pnnl.gov; karl.mueller@pnnl.gov RI Murugesan, Vijayakumar/C-6643-2011; Hu, Jian Zhi/F-7126-2012 OI Murugesan, Vijayakumar/0000-0001-6149-1702; FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES); DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL); Department of Energy [DE-AC02-06CH11357]; U.S. DOE's Office of Electricity Delivery and Energy Reliability [57558]; Battelle Memorial Institute [DE-AC05-76RL01830] FX This research was led intellectually by researchers within the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES). The NMR measurements were performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). Work at LBNL was supported by the Department of Energy under Contract No. DE-AC02-06CH11357. We also thank the National Energy Research Scientific Computing Center (NERSC) for providing computing resources. The synthesis of Fc1N112-TFSI and the preparation of the electrolytes were supported by the U.S. DOE's Office of Electricity Delivery and Energy Reliability under Contract No. 57558. PNNL is operated for the U.S. DOE by Battelle Memorial Institute under contract number DE-AC05-76RL01830. NR 22 TC 0 Z9 0 U1 5 U2 5 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 DEC 15 PY 2016 VL 120 IS 49 BP 27834 EP 27839 DI 10.1021/acs.jpcc.6b09114 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EF1GA UT WOS:000390072100011 ER PT J AU D'Angelo, AM Wu, ZL Overbury, SH Chaffee, AL AF D'Angelo, Anita M. Wu, Zili Overbury, Steven H. Chaffee, Alan L. TI Cu-Enhanced Surface Defects and Lattice Mobility of Pr-CeO2 Mixed Oxides SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID PRASEODYMIA SOLID-SOLUTIONS; OXYGEN STORAGE CAPACITY; CERIUM OXIDE; CO OXIDATION; DOPED CERIA; THIN-FILMS; METHANOL OXIDATION; CATALYTIC-ACTIVITY; CEO2 NANOCRYSTALS; ISOTOPIC EXCHANGE AB The surface properties of CeO2, Pr-CeO2, and 5% and 15% Cu-doped Pr-CeO2 were investigated using methanol as a probe molecule through adsorption and desorption studies carried out using in situ DRIFTS. It was revealed that the surfaces of the 5% and 15% Cu materials were dominated by reduced cations/vacancies and that the 15% Cu material contained the highest concentration of these active species. The high oxygen storage capacity (OSC) of the 15% Cu material, as determined using TGA, reflects the available vacant sites for oxygen adsorption. Formates were formed on all materials, with those formed on the Cu-doped materials present at temperatures as low as 25 degrees C, hence showing their superior reactivity toward methoxy oxidation. During formate dehydrogenation, H-2, CO, CO2, and H2O evolved as the surface cations were simultaneously reduced. It was also observed that, for the Cu-containing materials, H-2 was not formed and the high surface mobility determined through isotopic exchange simultaneously generated CO and CO2. The exhibited high surface mobility, surface vacancies, and OSC of the 15% Cu material can be attributed to the formation of a secondary copper oxide phase observed using SEM-EDX spectroscopy. These results highlight the importance of surface defects in contrast to bulk defects. C1 [D'Angelo, Anita M.; Chaffee, Alan L.] Monash Univ, Sch Chem, Cooperat Res Ctr Greenhouse Gas Technol CO2CRC, Clayton, Vic 3800, Australia. [Wu, Zili; Overbury, Steven H.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Wu, Zili; Overbury, Steven H.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Chaffee, AL (reprint author), Monash Univ, Sch Chem, Cooperat Res Ctr Greenhouse Gas Technol CO2CRC, Clayton, Vic 3800, Australia. EM alan.chaffee@monash.edu OI Chaffee, Alan/0000-0001-5100-6910; D'Angelo, Anita/0000-0002-3068-5288; Wu, Zili/0000-0002-4468-3240 FU Australian Government through its Cooperative Research Centre program; Australian Coal Association Low Emission Technology Limited; Australian Government through the Clean Energy Initiative; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division; Australian Government through Australian National Low Emissions Coal Research & Development (ANLEC RD) scheme FX A.M.D. and A.L.C. gratefully acknowledge the financial support provided by the Australian Government through its Cooperative Research Centre program and through the Australian National Low Emissions Coal Research & Development (ANLEC R&D) scheme. ANLEC R&D is supported by Australian Coal Association Low Emission Technology Limited and the Australian Government through the Clean Energy Initiative. Z.W. and S.H.O. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. Parts of the work including the DRIFTS and isotope exchange studies were conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. The authors gratefully acknowledge the facilities within the Monash Centre for Electron Microscopy. NR 61 TC 0 Z9 0 U1 16 U2 16 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 DEC 15 PY 2016 VL 120 IS 49 BP 27996 EP 28008 DI 10.1021/acs.jpcc.6b08947 PG 13 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EF1GA UT WOS:000390072100028 ER PT J AU Chlistunoff, J Sansinena, JM AF Chlistunoff, Jerzy Sansinena, Jose-Maria TI Nafion Induced Surface Confinement of Oxygen in Carbon-Supported Oxygen Reduction Catalysts SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID COBALT PHTHALOCYANINE; GAS-DIFFUSION; ACTIVE-SITES; FUEL-CELLS; THIN-FILM; MEMBRANES; METAL; ELECTROCATALYSTS; ELECTRODES; NITROGEN AB Surface confinement of oxygen inside layers of Nafion self-assembled on carbon-supported oxygen reduction reaction (ORR) catalysts was studied. It is demonstrated that oxygen accumulates in the hydrophobic component of the polymer remaining in contact with the carbon surface. The amount of surface confined oxygen increases with the degree of carbon surface graphitization, which promotes the self-assembly of the polymer. Planar macrocyclic ORR catalysts possessing a delocalized system of pi electrons such as Co and Fe porphyrins and phthalocyanines have virtually no effect on the surface confinement of oxygen, in accordance with their structural similarity to graphitic carbon surfaces where they adsorb. Platinum particles in carbon-supported ORR catalysts with high metal contents (20%) disrupt the self-assembly of Nafion and virtually eliminate the oxygen confinement, but the phenomenon is still observed for low Pt loading (4.8%) catalysts. C1 [Chlistunoff, Jerzy; Sansinena, Jose-Maria] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Chlistunoff, J (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM jerzy@lanl.gov FU UC Office of the President (Lab Fees Research Program) [12-LR-237440] FX The financial support from the UC Office of the President (Lab Fees Research Program, Grant ID No. 12-LR-237440) is gratefully acknowledged. NR 57 TC 0 Z9 0 U1 25 U2 25 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 DEC 15 PY 2016 VL 120 IS 49 BP 28038 EP 28048 DI 10.1021/acs.jpcc.6b09523 PG 11 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EF1GA UT WOS:000390072100032 ER PT J AU Nelson, NC Manzano, JS Slowing, II AF Nelson, Nicholas C. Manzano, J. Sebastian Slowing, Igor I. TI Deactivation of Ceria Supported Palladium through C-C Scission during Transfer Hydrogenation of Phenol with Alcohols SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID TEMPERATURE-PROGRAMMED DESORPTION; NOBLE-METAL CATALYSTS; ACID-BASE PROPERTIES; X-RAY PHOTOELECTRON; SITU FT-IR; PARTIAL OXIDATION; REACTION-MECHANISM; SURFACE-REACTIONS; POLYCRYSTALLINE CERIA; STRUCTURE SENSITIVITY AB The stability of palladium supported on ceria (Pd/CeO2) was studied during liquid flow transfer hydrogenation using primary and secondary alcohols as hydrogen donors. For primary alcohols, the ceria support was reduced to cerium hydroxy carbonate within 14 h and was a contributing factor toward catalyst deactivation. For secondary alcohols, cerium hydroxy carbonate was not observed during the same time period and the catalyst was stable upon prolonged reaction. Regeneration through oxidation/reduction does not restore initial activity likely due to irreversible catalyst restructuring. A deactivation mechanism involving C-C scission of acyl and carboxylate intermediates is proposed. C1 [Nelson, Nicholas C.; Manzano, J. Sebastian; Slowing, Igor I.] US DOE, Ames Lab, Ames, IA 50011 USA. [Nelson, Nicholas C.; Manzano, J. Sebastian; Slowing, Igor I.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Slowing, II (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.; Slowing, II (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA. EM islowing@iastate.edu FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, through the Ames Laboratory Catalysis Science program; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358] FX This research is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, through the Ames Laboratory Catalysis Science program. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. NR 81 TC 0 Z9 0 U1 16 U2 16 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 DEC 15 PY 2016 VL 120 IS 49 BP 28067 EP 28073 DI 10.1021/acs.jpcc.6b09828 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EF1GA UT WOS:000390072100035 ER PT J AU O'Brien, CJ Greathouse, JA Tenney, CM AF O'Brien, Christopher J. Greathouse, Jeffery A. Tenney, Craig M. TI Dissociation of Sarin on a Cement Analogue Surface: Effects of Humidity and Confined Geometry SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; CHEMICAL WARFARE AGENTS; SULFUR MUSTARD; S(N)2 REACTION; FORCE-FIELD; ADSORPTION; DENSITY; DECOMPOSITION; DEGRADATION; CONCRETE AB First-principles molecular dynamics simulations were used to investigate the dissociation of sarin (GB) on the calcium silicate hydrate (CSH) mineral tobermorite (TBM), a surrogate for cement. CSH minerals (including TBM) and amorphous materials of similar composition are the major components of Portland cement, the binding agent of concrete. Metadynamics simulations were used to investigate the effect of the TBM surface and confinement in a microscale pore on the mechanism and free energy of dissociation of GB. Our results indicate that both the adsorption site and the humidity of the local environment significantly affect the sarin dissociation energy. In particular, sarin dissociation in a low-water environment occurs via a dealkylation mechanism, which is consistent with previous experimental studies. C1 [O'Brien, Christopher J.] Sandia Natl Labs, Dept Computat Mat & Data Sci, Albuquerque, NM 87185 USA. [Greathouse, Jeffery A.; Tenney, Craig M.] Sandia Natl Labs, Dept Geochem, Albuquerque, NM 87185 USA. RP O'Brien, CJ (reprint author), Sandia Natl Labs, Dept Computat Mat & Data Sci, Albuquerque, NM 87185 USA. EM cjobrie@sandia.gov OI O'Brien, Christopher/0000-0001-7210-9257 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multimission laboratory managed and operated by Sandia Corp., a wholly owned subsidiary of Lockheed Martin Corp., for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. The authors thank Todd Alam for reviewing a draft of the manuscript and suggesting clarifications. NR 49 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 DEC 15 PY 2016 VL 120 IS 49 BP 28100 EP 28109 DI 10.1021/acs.jpcc.6b10046 PG 10 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EF1GA UT WOS:000390072100039 ER PT J AU Sharma, G Naguib, M Feng, D Gogotsi, Y Navrotsky, A AF Sharma, Geetu Naguib, Michael Feng, Dawei Gogotsi, Yury Navrotsky, Alexandra TI Calorimetric Determination of Thermodynamic Stability of MAX and MXene Phases SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID TRANSITION-METAL CARBIDES; 2-DIMENSIONAL TITANIUM CARBIDE; HIGH-TEMPERATURE CALORIMETRY; HIGH VOLUMETRIC CAPACITANCE; FAMILY; THERMOCHEMISTRY; INTERCALATION; EXFOLIATION; DIRECTIONS; NANOSHEETS AB MXenes are layered two-dimensional materials with exciting properties useful to a wide range of energy applications. They are derived from ceramics (MAX phases) by leaching, and their properties reflect their resulting complex compositions which include intercalating cations and anions and water. Their thermodynamic stability is likely linked to these functional groups but has not yet been addressed by quantitative experimental measurements. We report enthalpies of formation from the elements at 25 degrees C measured using high temperature oxide melt solution calorimetry for a layered TiAlC MAX phase, and the corresponding TiC based MXene. The thermodynamic stability of the Ti3C2Tx MXene (T-x stands for anionic surface moieties, and intercalated cations) was assessed by calculating the enthalpy of reaction of the MAX phase (ideal composition Ti3AlC2) to form MXene. The very exothermic enthalpy of reaction confirms the stability of MXene in an aqueous environment. The surface terminations (O, OH, and F) and cations (Li) chemisorbed on the surface and intercalated in the interlayers play a major role in the thermodynamic stabilization of MXene. These findings help in understanding and potentially improving properties and performance by characterizing the energetics of species binding to MXene surfaces during synthesis and in energy storage, water desalination, and other applications. C1 [Sharma, Geetu; Feng, Dawei; Navrotsky, Alexandra] Univ Calif Davis, NEAT ORU, Peter A Rock Thermochem Lab, Davis, CA 95616 USA. [Naguib, Michael] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37381 USA. [Gogotsi, Yury] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Gogotsi, Yury] Drexel Univ, AJ Drexel Nanomat Inst, Philadelphia, PA 19104 USA. RP Navrotsky, A (reprint author), Univ Calif Davis, NEAT ORU, Peter A Rock Thermochem Lab, Davis, CA 95616 USA. EM anavrotsky@ucdavis.edu OI Naguib, Michael/0000-0002-4952-9023; Gogotsi, Yury/0000-0001-9423-4032 FU Fluid Interface Reactions, Structures & Transport, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [4000134953] FX This work was supported by the Fluid Interface Reactions, Structures & Transport, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award 4000134953. NR 36 TC 1 Z9 1 U1 45 U2 45 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 DEC 15 PY 2016 VL 120 IS 49 BP 28131 EP 28137 DI 10.1021/acs.jpcc.6b10241 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EF1GA UT WOS:000390072100042 ER PT J AU Kulasinski, K Guyer, RA AF Kulasinski, Karol Guyer, Robert A. TI Quantification of Nanopore Networks: Application to Amorphous Polymers SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID CANONICAL MONTE-CARLO; CAPILLARY CONDENSATION; NITROGEN ADSORPTION; NEUTRON-SCATTERING; POROUS-MEDIA; TORTUOSITY; POROSITY; DIFFUSION; CRYSTALLINE; TOMOGRAPHY AB We present numerical recipes to quantify the properties of pore networks in nanoporous materials, to be used as a postprocessing tool for Molecular Dynamics. The method we demonstrate allows determination of the total porosity, the porosity accessible to the solvent, the pore size distribution, and both pore network conductivity and tortuosity, by using atom type and coordinates. The pore diameter distribution is obtained from the chord distribution and demonstrated to be more accurate. The tortuosity of pore system is estimated based on NernstEinstein equation and does not require diffusion calculation. In the case study we investigate the impact of water adsorption on pore structure of two different amorphous polymers. We find out, quantitatively, that as the polymer absorb water, its porosity and average pore size increase, followed by an increase in conductivity and a decrease in tortuosity, which finds validation in experimental studies. C1 [Kulasinski, Karol] Lawrence Berkeley Natl Lab, Dept Geochem, Berkeley, CA 94720 USA. [Guyer, Robert A.] Los Alamos Natl Lab, Solid Earth Geophys Grp, Los Alamos, NM 87545 USA. [Guyer, Robert A.] Univ Nevada, Dept Phys, Reno, NV 89557 USA. RP Kulasinski, K (reprint author), Lawrence Berkeley Natl Lab, Dept Geochem, Berkeley, CA 94720 USA. EM kulasinski@gmail.com OI Kulasinski, Karol/0000-0002-7704-7048 NR 31 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 DEC 15 PY 2016 VL 120 IS 49 BP 28144 EP 28151 DI 10.1021/acs.jpcc.6b10777 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EF1GA UT WOS:000390072100044 ER PT J AU Dreier, TA Compel, WS Wong, OA Ackerson, CJ AF Dreier, Timothy A. Compel, W. Scott Wong, O. Andrea Ackerson, Christopher J. TI Oxygen's Role in Aqueous Gold Cluster Synthesis SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID BRUST-SCHIFFRIN SYNTHESIS; LIGAND-EXCHANGE; AU-25 NANOCLUSTERS; OPTICAL-PROPERTIES; CRYSTAL-STRUCTURE; AU-144(SR)(60) NANOCLUSTERS; AU-25(SR)(18) NANOCLUSTERS; METAL NANOCLUSTERS; THERMAL-STABILITY; MASS-SPECTROMETRY AB The presence of oxygen in thiolate-protected gold nanoparticle synthesis influences product distribution. Oxygen's diradical nature underlies this effect, and oxygen can be replaced with radical initiators in the synthesis of organosoluble gold nanoclusters. The role of O-2 in the synthesis of water-soluble clusters such as Au-102(p-MBA)(44), Au-25(SR)(18), as well as the thiol etching of water-soluble colloidal gold particles is not yet established. Herein it is shown that radicals, either from O-2 or from radical initiators such as 4-hydroxy-TEMPO, are necessary components for synthesis of water-soluble thiolate-protected gold nanoclusters, as well as the etching of aqueous colloidal gold by thiols. Furthermore, air-free synthetic routes to watersoluble gold nanoclusters Au-102(SR)(44) and Au-25(SR)(18) are described. Overall, the understanding of the role of radicals in the synthesis of water-soluble gold clusters will allow standardization of often difficult to reproduce syntheses that attract increasing attention for biological applications. C1 [Dreier, Timothy A.; Compel, W. Scott; Wong, O. Andrea; Ackerson, Christopher J.] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. [Compel, W. Scott] Lawrence Livermore Natl Lab, Livermore, CA USA. [Wong, O. Andrea] SAFC, Sigma Aldrich, Madison, WI USA. RP Ackerson, CJ (reprint author), Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. EM ackerson@colostate.edu FU [NSF CHE 1507646] FX The authors acknowledge Grant NSF CHE 1507646 for funding. We also acknowledge the Colorado State University Central Instruments Facility for helpful discussions regarding mass spectrometry techniques. NR 95 TC 0 Z9 0 U1 17 U2 17 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 DEC 15 PY 2016 VL 120 IS 49 BP 28288 EP 28294 DI 10.1021/acs.jpcc.6b09110 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EF1GA UT WOS:000390072100059 ER PT J AU Li, ZJ Zhan, F Xiao, HY Zhang, XY Kong, QY Fan, XB Liu, WQ Huang, MY Huang, C Gao, YJ Li, XB Meng, QY Feng, K Chen, B Tung, CH Zhao, HF Tao, Y Wu, LZ AF Li, Zhi-Jun Zhan, Fei Xiao, Hongyan Zhang, Xiaoyi Kong, Qing-Yu Fan, Xiang-Bing Liu, Wen-Qiang Huang, Mao-Yong Huang, Cheng Gao, Yu-Ji Li, Xu-Bing Meng, Qing-Yuan Feng, Ke Chen, Bin Tung, Chen-Ho Zhao, Hai-Feng Tao, Ye Wu, Li-Zhu TI Tracking Co(I) Intermediate in Operando in Photocatalytic Hydrogen Evolution by X-ray Transient Absorption Spectroscopy and DFT Calculation SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID AQUEOUS-SOLUTION; COBALT COMPLEX; POLYPYRIDYL CATALYSTS; WATER; REDUCTION; PATHWAYS; COBALOXIME; MECHANISM; DYNAMICS; SYSTEM AB X-ray transient absorption spectroscopy (XTA) and optical transient spectroscopy (OTA) were used to probe the Co(I) intermediate generated in situ from an aqueous photocatalytic hydrogen evolution system, with [Ru-II(bpy)(3)]Cl-2 center dot 6H(2)O as the photosensitizer, ascorbic acid/ascorbate as the electron donor, and the Co-polypyridyl complex ([Co-II(DPA-Bpy)Cl]Cl) as the precatalyst. Upon exposure to light, the XTA measured at Co K-edge visualizes the grow and decay of the Co(I) intermediate, and reveals its Co-N bond contraction of 0.09 +/- 0.03 angstrom. Density functional theory (DFT) calculations support the bond contraction and illustrate that the metal-to-ligand pi back bonding greatly stabilizes the penta-coordinated Co(I) intermediate, which provides easy photon access. To the best of our knowledge, this is the first example of capturing the penta-coordinated Co(I) intermediate in operando with bond contraction by XTA, thereby providing new insights for fundamental understanding of structure-function relationship of cobalt-based molecular catalysts. C1 [Li, Zhi-Jun; Xiao, Hongyan; Fan, Xiang-Bing; Liu, Wen-Qiang; Huang, Mao-Yong; Huang, Cheng; Gao, Yu-Ji; Li, Xu-Bing; Meng, Qing-Yuan; Feng, Ke; Chen, Bin; Tung, Chen-Ho; Wu, Li-Zhu] Chinese Acad Sci, Key Lab Photochem Convers & Optoelect Mat, Tech Inst Phys & Chem, Beijing 100190, Peoples R China. [Zhan, Fei; Zhao, Hai-Feng; Tao, Ye] Chinese Acad Sci, Beijing Synchrotron Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China. [Zhang, Xiaoyi] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60430 USA. [Kong, Qing-Yu] Synchrotron SOLEIL, LOrme Merisiers, F-91192 Gif Sur Yvette, France. RP Wu, LZ (reprint author), Chinese Acad Sci, Key Lab Photochem Convers & Optoelect Mat, Tech Inst Phys & Chem, Beijing 100190, Peoples R China.; Tao, Y (reprint author), Chinese Acad Sci, Beijing Synchrotron Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China. EM taoy@ihep.ac.cn; lzwu@mail.ipc.ac.cn FU Ministry of Science and Technology of China [2014CB239402, 2013CB834505, 2013CB834804]; National Science Foundation of China [91427303, 21390404, 21403260, U1332205, 51373193]; Strategic Priority Research Program of the Chinese Academy of Science [XDB17030200]; Youth Innovation Promotion Association of Chinese Academy of Sciences [2016022]; Knowledge Innovation Program of the Chinese Academy of Sciences [KJCX2-YW-N42]; U.S. Department of Energy Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This work is financially supported by the Ministry of Science and Technology of China (2014CB239402, 2013CB834505, and 2013CB834804), the National Science Foundation of China (91427303, 21390404, 21403260, U1332205, and 51373193), the Strategic Priority Research Program of the Chinese Academy of Science (XDB17030200), the Youth Innovation Promotion Association of Chinese Academy of Sciences (2016022), and the Knowledge Innovation Program of the Chinese Academy of Sciences (KJCX2-YW-N42). We thank Beijing Synchrotron Radiation Facility (BSRF, Beamline IW2B) for providing the beam time of X-ray absorption measurements. X.Z. acknowledges use of the Advanced Photon Source and the 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. NR 42 TC 0 Z9 0 U1 18 U2 18 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 DEC 15 PY 2016 VL 7 IS 24 BP 5253 EP 5258 DI 10.1021/acsjpclett.6b02479 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EF1LT UT WOS:000390087000046 PM 27973864 ER PT J AU Lu, CY Niu, LL Chen, NJ Jin, K Yang, TN Xiu, PY Zhang, YW Gao, F Bei, HB Shi, S He, MR Robertson, IM Weber, WJ Wang, LM AF Lu, Chenyang Niu, Liangliang Chen, Nanjun Jin, Ke Yang, Taini Xiu, Pengyuan Zhang, Yanwen Gao, Fei Bei, Hongbin Shi, Shi He, Mo-Rigen Robertson, Ian M. Weber, William J. Wang, Lumin TI Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys SO NATURE COMMUNICATIONS LA English DT Article ID ION-IRRADIATION; NI-ALLOYS; DAMAGE; EVOLUTION; ENERGY; COPPER; STEEL; DIFFUSION; ENTROPY; HELIUM AB A grand challenge in material science is to understand the correlation between intrinsic properties and defect dynamics. Radiation tolerant materials are in great demand for safe operation and advancement of nuclear and aerospace systems. Unlike traditional approaches that rely on microstructural and nanoscale features to mitigate radiation damage, this study demonstrates enhancement of radiation tolerance with the suppression of void formation by two orders magnitude at elevated temperatures in equiatomic single-phase concentrated solid solution alloys, and more importantly, reveals its controlling mechanism through a detailed analysis of the depth distribution of defect clusters and an atomistic computer simulation. The enhanced swelling resistance is attributed to the tailored interstitial defect cluster motion in the alloys from a long-range one-dimensional mode to a short-range three-dimensional mode, which leads to enhanced point defect recombination. The results suggest design criteria for next generation radiation tolerant structural alloys. C1 [Lu, Chenyang; Niu, Liangliang; Chen, Nanjun; Yang, Taini; Xiu, Pengyuan; Gao, Fei; Wang, Lumin] Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. [Jin, Ke; Zhang, Yanwen; Bei, Hongbin; Weber, William J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Zhang, Yanwen; Weber, William J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Shi, Shi; He, Mo-Rigen; Robertson, Ian M.] Univ Wisconsin, Dept Engn Phys, Madison, WI 53706 USA. [Wang, Lumin] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA. RP Wang, LM (reprint author), Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA.; Wang, LM (reprint author), Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA. EM lmwang@umich.edu RI Weber, William/A-4177-2008; OI Weber, William/0000-0002-9017-7365; Jin, Ke/0000-0001-7697-0466; Bei, Hongbin/0000-0003-0283-7990 FU Energy Dissipation to Defect Evolution (EDDE) Center, an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences FX This work was supported as part of the Energy Dissipation to Defect Evolution (EDDE) Center, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences. Ion beam work was performed at the UT-ORNL Ion Beam Materials Laboratory located on the campus of the University of Tennessee-Knoxville. MD simulation was performed using the supercomputer of Flux at University of Michigan. Cross-sectional TEM was conducted in the Michigan Center for Material Characterization of the University of Michigan. In situ TEM during ion irradiation was carried out using the IVEM-Tandem Facility at Argonne National Laboratory. NR 39 TC 0 Z9 0 U1 35 U2 35 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 DEC 15 PY 2016 VL 7 AR 13564 DI 10.1038/ncomms13564 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EF4GC UT WOS:000390282200001 PM 27976669 ER PT J AU Moon, CY Park, H Haule, K Shim, JH AF Moon, Chang-Youn Park, Hyowon Haule, Kristjan Shim, Ji Hoon TI Origin of doping-induced suppression and reemergence of magnetism in LaFeAsO1-xHx SO PHYSICAL REVIEW B LA English DT Article ID IRON-BASED SUPERCONDUCTORS; LAYERED SUPERCONDUCTOR; ELECTRONIC-STRUCTURE; PNICTIDES; DYNAMICS; LAOFEP AB We investigate the evolution of magnetic properties as a function of hydrogen doping in the iron-based superconductor LaFeAsO1-xHx using dynamical mean-field theory combined with density-functional theory. We find that two independent consequences of doping, namely the increase of the electron occupation and the structural modification, have the opposite effects on the strength of electron correlation and magnetism, resulting in the minimum of the calculated magnetic moment around the intermediate doping level as a function of x. Our result provides a natural explanation for the recent, puzzling experimental discovery of two separated antiferromagnetic phases at low and high doping limits. Furthermore, the increase of the orbital occupation and correlation strength with doping results in reduced orbital polarization of d(xz/yz) orbitals and an enhanced role of the d(xy) orbital in the magnetism at high doping levels, and their possible implications on the superconductivity are discussed in line with the essential role of the magnetism. C1 [Moon, Chang-Youn] Korea Res Inst Stand & Sci, Mat Genome Ctr, Yuseong 305340, Daejeon, South Korea. [Park, Hyowon] Univ Illinois, Dept Phys, Chicago, IL 60607 USA. [Park, Hyowon] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Haule, Kristjan] Rutgers State Univ, Dept Phys, Piscataway, NJ 08854 USA. [Shim, Ji Hoon] Pohang Univ Sci & Technol, Dept Chem, Pohang 790784, South Korea. RP Moon, CY (reprint author), Korea Res Inst Stand & Sci, Mat Genome Ctr, Yuseong 305340, Daejeon, South Korea. EM cymoon@kriss.re.kr; jhshim@postech.ac.kr FU Basic Science Research Program through National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning [2016R1C1B1014715, 2015R1D1A1A01059621] FX This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (2016R1C1B1014715 and 2015R1D1A1A01059621). NR 81 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 15 PY 2016 VL 94 IS 22 AR 224511 DI 10.1103/PhysRevB.94.224511 PG 8 WC Physics, Condensed Matter SC Physics GA EF3UV UT WOS:000390251100003 ER PT J AU Dawson, S Jaiswal, P Li, Y Ramani, H Zeng, M AF Dawson, S. Jaiswal, P. Li, Ye Ramani, Harikrishnan Zeng, Mao TI Resummation of jet veto logarithms at (NLLa)-L-3 + NNLO for W+W- production at the LHC SO PHYSICAL REVIEW D LA English DT Article ID COLLINEAR EFFECTIVE THEORY; QCD CORRECTIONS; CROSS-SECTIONS; GLUON FUSION; W+W AB We compute the resummed on-shell W+W- production cross section under a jet veto at the LHC to partial (NLL)-L-3 order matched to the fixed-order NNLO result. Differential NNLO cross sections are obtained from an implementation of q(T) s