FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Bullock, RM Appel, AM Helm, ML AF Bullock, R. Morris Appel, Aaron M. Helm, Monte L. TI Production of hydrogen by electrocatalysis: making the H-H bond by combining protons and hydrides SO CHEMICAL COMMUNICATIONS LA English DT Article ID TRANSITION-METAL HYDRIDES; COUPLED ELECTRON-TRANSFER; IRON-ONLY HYDROGENASE; SPECTROPHOTOMETRIC BASICITY SCALE; CATALYTIC IONIC HYDROGENATIONS; 2ND COORDINATION SPHERE; NEUTRAL BRONSTED ACIDS; ACTIVE-SITE; H-2 PRODUCTION; PENDANT AMINES AB Generation of hydrogen by reduction of two protons by two electrons can be catalysed by molecular electrocatalysts. Determination of the thermodynamic driving force for elimination of H-2 from molecular complexes is important for the rational design of molecular electrocatalysts, and allows the design of metal complexes of abundant, inexpensive metals rather than precious metals ("Cheap Metals for Noble Tasks''). The rate of H-2 evolution can be dramatically accelerated by incorporating pendant amines into diphosphine ligands. These pendant amines in the second coordination sphere function as protons relays, accelerating intramolecular and intermolecular proton transfer reactions. The thermodynamics of hydride transfer from metal hydrides and the acidity of protonated pendant amines (pK(a) of N-H) contribute to the thermodynamics of elimination of H-2; both of the hydricity and acidity can be systematically varied by changing the substituents on the ligands. A series of Ni(II) electrocatalysts with pendant amines have been developed. In addition to the thermochemical considerations, the catalytic rate is strongly influenced by the ability to deliver protons to the correct location of the pendant amine. Protonation of the amine endo to the metal leads to the N-H being positioned appropriately to favor rapid heterocoupling with the M-H. Designing ligands that include proton relays that are properly positioned and thermodynamically tuned is a key principle for molecular electrocatalysts for H-2 production as well as for other multi-proton, multi-electron reactions important for energy conversions. C1 [Bullock, R. Morris; Appel, Aaron M.; Helm, Monte L.] Pacific NW Natl Lab, Div Phys Sci, Ctr Mol Electrocatalysis Efrc Pnnl Gov, Richland, WA 99352 USA. RP Bullock, RM (reprint author), Pacific NW Natl Lab, Div Phys Sci, Ctr Mol Electrocatalysis Efrc Pnnl Gov, POB 999,K2-57, Richland, WA 99352 USA. EM morris.bullock@pnnl.gov RI Bullock, R. Morris/L-6802-2016; OI Bullock, R. Morris/0000-0001-6306-4851; Appel, Aaron/0000-0002-5604-1253; Helm, Monte/0000-0003-4728-8833 FU Center for Molecular Electrocatalysis, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences FX The research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for DOE. We thank our colleagues who contributed to the work reviewed here. NR 220 TC 95 Z9 95 U1 9 U2 108 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 24 BP 3125 EP 3143 DI 10.1039/c3cc46135a PG 19 WC Chemistry, Multidisciplinary SC Chemistry GA AB9LQ UT WOS:000332115400002 PM 24448464 ER PT J AU Custelcean, R AF Custelcean, Radu TI Anion encapsulation and dynamics in self-assembled coordination cages SO CHEMICAL SOCIETY REVIEWS LA English DT Review ID METAL-ORGANIC CAGES; GUEST EXCHANGE; COMPLEXES; BINDING; HOST; DESIGN; RECOGNITION; MOLECULES; MECHANISM AB The ability of cationic coordination cages to act as anion receptors is reviewed, with an emphasis on the anion encapsulation chemistry and the dynamics of cage assembly, anion exchange, and other anion-induced structural transformations. The first part of the review describes various examples of anion-encapsulating coordination cages, categorized on the basis of their MxLy stoichiometry (M = metal cation; L = organic ligand). The second part deals with the dynamic aspects of anion encapsulation, including the kinetics and mechanism of anion binding, release, and exchange, as well as the structural evolution of the coordination complexes involved. C1 Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Custelcean, R (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM custelceanr@ornl.gov RI Custelcean, Radu/C-1037-2009 OI Custelcean, Radu/0000-0002-0727-7972 FU Division of Chemical Sciences, Geosciences; Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy FX This research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. Dr Xiaohua Zhang is gratefully acknowledged for providing the MD simulation movie of the sulfate release from the urea-functionalized cage 14 (included in the ESI dagger). NR 43 TC 68 Z9 68 U1 7 U2 64 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0306-0012 EI 1460-4744 J9 CHEM SOC REV JI Chem. Soc. Rev. PY 2014 VL 43 IS 6 BP 1813 EP 1824 DI 10.1039/c3cs60371g PG 12 WC Chemistry, Multidisciplinary SC Chemistry GA AB8JW UT WOS:000332037200003 PM 24384869 ER PT J AU Edwards, TL Fettweis, X Gagliardini, O Gillet-Chaulet, F Goelzer, H Gregory, JM Hoffman, M Huybrechts, P Payne, AJ Perego, M Price, S Quiquet, A Ritz, C AF Edwards, T. L. Fettweis, X. Gagliardini, O. Gillet-Chaulet, F. Goelzer, H. Gregory, J. M. Hoffman, M. Huybrechts, P. Payne, A. J. Perego, M. Price, S. Quiquet, A. Ritz, C. TI Probabilistic parameterisation of the surface mass balance-elevation feedback in regional climate model simulations of the Greenland ice sheet SO CRYOSPHERE LA English DT Article ID MAR; SENSITIVITY; PROJECTIONS AB We present a new parameterisation that relates surface mass balance (SMB: the sum of surface accumulation and surface ablation) to changes in surface elevation of the Greenland ice sheet (GrIS) for the MAR (Modele Atmospherique Regional: Fettweis, 2007) regional climate model. The motivation is to dynamically adjust SMB as the GrIS evolves, allowing us to force ice sheet models with SMB simulated by MAR while incorporating the SMB-elevation feedback, without the substantial technical challenges of coupling ice sheet and climate models. This also allows us to assess the effect of elevation feedback uncertainty on the GrIS contribution to sea level, using multiple global climate and ice sheet models, without the need for additional, expensive MAR simulations. We estimate this relationship separately below and above the equilibrium line altitude (ELA, separating negative and positive SMB) and for regions north and south of 77 degrees N, from a set of MAR simulations in which we alter the ice sheet surface elevation. These give four "SMB lapse rates", gradients that relate SMB changes to elevation changes. We assess uncertainties within a Bayesian framework, estimating probability distributions for each gradient from which we present best estimates and credibility intervals (CI) that bound 95% of the probability. Below the ELA our gradient estimates are mostly positive, because SMB usually increases with elevation: 0.56 (95% CI: -0.22 to 1.33) kg m(-3) a(-1) for the north, and 1.91 (1.03 to 2.61) kg m(-3) a(-1) for the south. Above the ELA, the gradients are much smaller in magnitude: 0.09 (-0.03 to 0.23) kg m(-3) a(-1) in the north, and 0.07 (-0.07 to 0.59) kg m(-3) a(-1) in the south, because SMB can either increase or decrease in response to increased elevation. Our statistically founded approach allows us to make probabilistic assessments for the effect of elevation feedback uncertainty on sea level projections (Edwards et al., 2014). C1 [Edwards, T. L.; Payne, A. J.] Univ Bristol, Dept Geog Sci, Bristol BS8 1SS, Avon, England. [Fettweis, X.] Univ Liege, Dept Geog, Climatol Lab, B-4000 Liege, Belgium. [Gagliardini, O.; Gillet-Chaulet, F.; Quiquet, A.; Ritz, C.] UJF Grenoble 1, CNRS, Lab Glaciol & Geophys Environm, St Martin Dheres, France. [Gagliardini, O.] Inst Univ France, Paris, France. [Goelzer, H.; Huybrechts, P.] Vrije Univ Brussel, B-1050 Brussels, Belgium. [Gregory, J. M.] Univ Reading, Dept Meteorol, NCAS Climate, Reading, Berks, England. [Gregory, J. M.] Met Off Hadley Ctr, Exeter, Devon, England. [Hoffman, M.; Price, S.] Los Alamos Natl Lab, Fluid Dynam & Solid Mech Grp, Los Alamos, NM 87545 USA. [Perego, M.] Florida State Univ, Dept Comp Sci, Tallahassee, FL 32306 USA. RP Edwards, TL (reprint author), Univ Bristol, Dept Geog Sci, Bristol BS8 1SS, Avon, England. EM tamsin.edwards@bristol.ac.uk RI payne, antony/A-8916-2008; Price, Stephen /E-1568-2013; Quiquet, Aurelien/P-6180-2014; Gregory, Jonathan/J-2939-2016; Goelzer, Heiko/M-2367-2016; OI payne, antony/0000-0001-8825-8425; Price, Stephen /0000-0001-6878-2553; Quiquet, Aurelien/0000-0001-6207-3043; Gregory, Jonathan/0000-0003-1296-8644; Goelzer, Heiko/0000-0002-5878-9599; Fettweis, Xavier/0000-0002-4140-3813; Edwards, Tamsin/0000-0002-4760-4704; Huybrechts, Philippe/0000-0003-1406-0525 FU European Union [226375]; US Department of Energy (DOE) Office of Science; Center for Remote Sensing of Ice Sheets at the University of Kansas through US National Science Foundation [ANT-0424589] FX This work was supported by funding from the ice2sea programme from the European Union 7th Framework Programme, grant number 226375. Ice2sea contribution number 120. S. Price, M. Hoffman, and M. Perego were supported by the US Department of Energy (DOE) Office of Science, Advanced Scientific Computing Research and Biological and Environmental Research programs. M. Hoffman was partially supported by the Center for Remote Sensing of Ice Sheets at the University of Kansas through US National Science Foundation grant ANT-0424589. Thanks to Jonty Rougier for helpful discussions. We thank Fuyuki Saito and two anonymous referees for their helpful reviews. NR 32 TC 6 Z9 6 U1 1 U2 12 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1994-0416 EI 1994-0424 J9 CRYOSPHERE JI Cryosphere PY 2014 VL 8 IS 1 BP 181 EP 194 DI 10.5194/tc-8-181-2014 PG 14 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA AC2GH UT WOS:000332317000013 ER PT J AU Edwards, TL Fettweis, X Gagliardini, O Gillet-Chaulet, F Goelzer, H Gregory, JM Hoffman, M Huybrechts, P Payne, AJ Perego, M Price, S Quiquet, A Ritz, C AF Edwards, T. L. Fettweis, X. Gagliardini, O. Gillet-Chaulet, F. Goelzer, H. Gregory, J. M. Hoffman, M. Huybrechts, P. Payne, A. J. Perego, M. Price, S. Quiquet, A. Ritz, C. TI Effect of uncertainty in surface mass balance-elevation feedback on projections of the future sea level contribution of the Greenland ice sheet SO CRYOSPHERE LA English DT Article ID CLIMATE MODEL MAR; SENSITIVITY; RISE; SYSTEM; SIMULATIONS; REANALYSIS; GENERATION; GRADIENTS; EVOLUTION; DYNAMICS AB We apply a new parameterisation of the Greenland ice sheet (GrIS) feedback between surface mass balance (SMB: the sum of surface accumulation and surface ablation) and surface elevation in the MAR regional climate model (Edwards et al., 2014) to projections of future climate change using five ice sheet models (ISMs). The MAR (Modele Atmospherique Regional: Fettweis, 2007) climate projections are for 2000-2199, forced by the ECHAM5 and HadCM3 global climate models (GCMs) under the SRES A1B emissions scenario. The additional sea level contribution due to the SMB-elevation feedback averaged over five ISM projections for ECHAM5 and three for HadCM3 is 4.3% (best estimate; 95% credibility interval 1.8-6.9 %) at 2100, and 9.6% (best estimate; 95% credibility interval 3.6-16.0 %) at 2200. In all results the elevation feedback is significantly positive, amplifying the GrIS sea level contribution relative to the MAR projections in which the ice sheet topography is fixed: the lower bounds of our 95% credibility intervals (CIs) for sea level contributions are larger than the "no feedback" case for all ISMs and GCMs. Our method is novel in sea level projections because we propagate three types of modelling uncertainty - GCM and ISM structural uncertainties, and elevation feedback parameterisation uncertainty - along the causal chain, from SRES scenario to sea level, within a coherent experimental design and statistical framework. The relative contributions to uncertainty depend on the timescale of interest. At 2100, the GCM uncertainty is largest, but by 2200 both the ISM and parameterisation uncertainties are larger. We also perform a perturbed parameter ensemble with one ISM to estimate the shape of the projected sea level probability distribution; our results indicate that the probability density is slightly skewed towards higher sea level contributions. C1 [Edwards, T. L.; Payne, A. J.] Univ Bristol, Dept Geog Sci, Bristol BS8 1SS, Avon, England. [Fettweis, X.] Univ Liege, Dept Geog, Climatol Lab, B-4000 Liege, Belgium. [Gagliardini, O.; Gillet-Chaulet, F.; Quiquet, A.; Ritz, C.] UJF Grenoble 1, CNRS, Lab Glaciol & Geophys Environm, St Martin Dheres, France. [Gagliardini, O.] Inst Univ France, Paris, France. [Goelzer, H.; Huybrechts, P.] Vrije Univ Brussel, B-1050 Brussels, Belgium. [Gregory, J. M.] Univ Reading, Dept Meteorol, NCAS Climate, Reading, Berks, England. [Gregory, J. M.] Met Off Hadley Ctr, Exeter, Devon, England. [Hoffman, M.; Price, S.] Los Alamos Natl Lab, Fluid Dynam & Solid Mech Grp, Los Alamos, NM 87545 USA. [Perego, M.] Florida State Univ, Dept Comp Sci, Tallahassee, FL 32306 USA. RP Edwards, TL (reprint author), Univ Bristol, Dept Geog Sci, Bristol BS8 1SS, Avon, England. EM tamsin.edwards@bristol.ac.uk RI payne, antony/A-8916-2008; Price, Stephen /E-1568-2013; Quiquet, Aurelien/P-6180-2014; Gregory, Jonathan/J-2939-2016; Goelzer, Heiko/M-2367-2016; OI payne, antony/0000-0001-8825-8425; Price, Stephen /0000-0001-6878-2553; Quiquet, Aurelien/0000-0001-6207-3043; Gregory, Jonathan/0000-0003-1296-8644; Goelzer, Heiko/0000-0002-5878-9599; Fettweis, Xavier/0000-0002-4140-3813; Edwards, Tamsin/0000-0002-4760-4704; Huybrechts, Philippe/0000-0003-1406-0525 FU European Union [226375]; GENCI-CINES [2011016066]; US Department of Energy (DOE) Office of Science; Center for Remote Sensing of Ice Sheets at the University of Kansas through US National Science Foundation [ANT-0424589]; DOE's Office of Science [DE-AC02-05CH11231, DE-AC05-00OR22725] FX This work was supported by funding from the ice2sea programme from the European Union 7th Framework Programme, grant number 226375. Ice2sea contribution number 151. Elmer/Ice simulations were performed using HPC resources from GENCI-CINES (grant 2011016066) and from the Service Commun de Calcul Intensif de l'Observatoire de Grenoble (SCCI). S. Price, M. Hoffman, and M. Perego were supported by the US Department of Energy (DOE) Office of Science, Advanced Scientific Computing Research and Biological and Environmental Research programs. M. Hoffman was partially supported by the Center for Remote Sensing of Ice Sheets at the University of Kansas through US National Science Foundation grant ANT-0424589. CISM and MPAS simulations were conducted at the National Energy Research Scientific Computing Center and at the Oak Ridge National Laboratory (supported by DOE's Office of Science under Contracts DE-AC02-05CH11231 and DE-AC05-00OR22725, respectively). We thank Jesse Johnson and an anonymous referee for their helpful reviews. NR 49 TC 19 Z9 19 U1 1 U2 14 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1994-0416 EI 1994-0424 J9 CRYOSPHERE JI Cryosphere PY 2014 VL 8 IS 1 BP 195 EP 208 DI 10.5194/tc-8-195-2014 PG 14 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA AC2GH UT WOS:000332317000014 ER PT J AU Kundu, S Miceli, E Farquhar, ER Ray, K AF Kundu, Subrata Miceli, Enrico Farquhar, Erik R. Ray, Kallol TI Mechanism of phenol oxidation by heterodinuclear Ni Cu bis(mu-oxo) complexes involving nucleophilic oxo groups SO DALTON TRANSACTIONS LA English DT Article ID COUPLED ELECTRON-TRANSFER; HYDROGEN-ATOM ABSTRACTION; WATER OXIDATION; VITAMIN-E; PROTON; CHEMISTRY; BIOLOGY AB Oxidation of phenols by heterodinuclear Cu-III(mu-O)(2)Ni-III complexes containing nucleophilic oxo groups occurs by both proton coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms; the exact mechanism depends on the nature of the phenol as well as the substitution pattern of the ligand bound to Cu. C1 [Kundu, Subrata; Miceli, Enrico; Ray, Kallol] Humboldt Univ, Inst Chem, D-12489 Berlin, Germany. [Farquhar, Erik R.] Case Western Reserve Univ, Ctr Synchrotron Biosci, Upton, NY 11973 USA. [Farquhar, Erik R.] Case Western Reserve Univ, Ctr Prote & Bioinformat, Natl Synchrotron Light Source, Brookhaven Natl Lab, Upton, NY 11973 USA. RP Ray, K (reprint author), Humboldt Univ, Inst Chem, Brook Taylor Str 2, D-12489 Berlin, Germany. EM kallol.ray@chemie.hu-berlin.de OI Kundu, Subrata/0000-0002-3533-3206 FU Cluster of Excellence "Unifying Concepts in Catalysis", Berlin [EXC 314/1]; NIH [P30-EB-009998]; United States Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX We gratefully acknowledge financial support of this work from the Cluster of Excellence "Unifying Concepts in Catalysis" (EXC 314/1), Berlin. XAS data were obtained on beamline X3B of the National Synchrotron Light Source (Brookhaven National Laboratory, Upton, NY, USA), which is operated by the Case Western Reserve University Center for Synchrotron Biosciences, supported by NIH grant P30-EB-009998. NSLS is supported by the United States Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract DE-AC02-98CH10886. We also thank Prof. Dr Peter Hildebrandt and Dr Uwe Kuhlmann for the resonance Raman measurement of 2 and Prof. Dr Matthias Driess and Dr Shenglai Yao for the supply of the nickel superoxide precursor. NR 28 TC 6 Z9 6 U1 0 U2 9 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. PY 2014 VL 43 IS 11 BP 4264 EP 4267 DI 10.1039/c3dt52644e PG 4 WC Chemistry, Inorganic & Nuclear SC Chemistry GA AC3BJ UT WOS:000332389700012 PM 24362244 ER PT J AU Drewniak, BA Snyder, PK Steiner, AL Twine, TE Wuebbles, DJ AF Drewniak, Beth A. Snyder, Peter K. Steiner, Allison L. Twine, Tracy E. Wuebbles, Donald J. TI Simulated changes in biogenic VOC emissions and ozone formation from habitat expansion of Acer Rubrum (red maple) SO ENVIRONMENTAL RESEARCH LETTERS LA English DT Article DE biogenic volatile organic compounds; isoprene; Acer Rubrum; oak; ozone; northeastern US forests ID TERRESTRIAL ISOPRENE EMISSIONS; ORGANIC-COMPOUND EMISSIONS; OAK FORESTS; UNITED-STATES; PRECURSOR EMISSIONS; NORTH-AMERICA; SURFACE OZONE; MODEL; AEROSOLS; INVENTORY AB A new vegetation trend is emerging in northeastern forests of the United States, characterized by an expansion of red maple at the expense of oak. This has changed emissions of biogenic volatile organic compounds (BVOCs), primarily isoprene and monoterpenes. Oaks strongly emit isoprene while red maple emits a negligible amount. This species shift may impact nearby urban centers because the interaction of isoprene with anthropogenic nitrogen oxides can lead to tropospheric ozone formation and monoterpenes can lead to the formation of particulate matter. In this study the Global Biosphere Emissions and Interactions System was used to estimate the spatial changes in BVOC emission fluxes resulting from a shift in forest composition between oak and maple. A 70% reduction in isoprene emissions occurred when oak was replaced with maple. Ozone simulations with a chemical box model at two rural and two urban sites showed modest reductions in ozone concentrations of up to 5-6 ppb resulting from a transition from oak to red maple, thus suggesting that the observed change in forest composition may benefit urban air quality. This study illustrates the importance of monitoring and representing changes in forest composition and the impacts to human health indirectly through changes in BVOCs. C1 [Drewniak, Beth A.] Argonne Natl Lab, Div Environm Sci, Argonne, IL 60439 USA. [Snyder, Peter K.; Twine, Tracy E.] Univ Minnesota, Dept Soil Water & Climate, St Paul, MN 55108 USA. [Steiner, Allison L.] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. [Wuebbles, Donald J.] Univ Illinois, Dept Atmospher Sci, Urbana, IL 61801 USA. RP Snyder, PK (reprint author), Univ Minnesota, Dept Soil Water & Climate, St Paul, MN 55108 USA. EM bbye@anl.gov; pksnyder@umn.edu; alsteine@umich.edu; twine@umn.edu; wuebbles@illinois.edu RI Snyder, Peter/H-3063-2013; Steiner, Allison/F-4942-2011 NR 45 TC 5 Z9 5 U1 2 U2 30 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-9326 J9 ENVIRON RES LETT JI Environ. Res. Lett. PD JAN PY 2014 VL 9 IS 1 AR 014006 DI 10.1088/1748-9326/9/1/014006 PG 10 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA AB8WS UT WOS:000332071300007 ER PT J AU Schlachter, S Herbein, S Ou, SC Logan, JS Patel, S Taufer, M AF Schlachter, Samuel Herbein, Stephen Ou, Shuching Logan, Jeremy S. Patel, Sandeep Taufer, Michela TI Pursuing Coordinated Trajectory Progression and Efficient Resource Utilization of GPU-Enabled Molecular Dynamics Simulations SO IEEE DESIGN & TEST LA English DT Article C1 [Schlachter, Samuel; Taufer, Michela] Univ Delaware, Dept Comp & Informat Sci, Newark, DE 19716 USA. [Herbein, Stephen] Univ Delaware, Global Comp Lab, Newark, DE USA. [Ou, Shuching; Patel, Sandeep] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA. [Logan, Jeremy S.] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Taufer, M (reprint author), Univ Delaware, Dept Comp & Informat Sci, Newark, DE 19716 USA. RI Herbein, Stephen/J-2017-2016 OI Herbein, Stephen/0000-0003-0141-0653 FU U.S. Army [54723-CS]; National Science Foundation (NSF) [DMR-941318, OCI-0910735]; NVIDIA University Professor Partnership Program FX This work was supported by the U.S. Army under Contract 54723-CS, the National Science Foundation (NSF) under Contracts DMR-941318 and OCI-0910735, and the NVIDIA University Professor Partnership Program. NR 11 TC 1 Z9 1 U1 0 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2168-2356 J9 IEEE DES TEST JI IEEE Des. Test PD JAN-FEB PY 2014 VL 31 IS 1 SI SI BP 40 EP 50 DI 10.1109/MDAT.2013.2284203 PG 11 WC Computer Science, Hardware & Architecture; Engineering, Electrical & Electronic SC Computer Science; Engineering GA AB8HI UT WOS:000332030500006 ER PT J AU Rinaldi, AP Rutqvist, J Cappa, F AF Rinaldi, Antonio P. Rutqvist, Jonny Cappa, Frederic TI Geomechanical effects on CO2 leakage through fault zones during large-scale underground injection SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Carbon sequestration; Geomechanics; Stress dependent permeability; Induced seismicity; Leakage ID STRIKE-SLIP-FAULT; MULTIPHASE FLUID-FLOW; INDUCED SEISMICITY; GEOLOGIC STORAGE; CARBON-DIOXIDE; CONTINENTAL-CRUST; PERMEABILITY; DAMAGE; ROCK; SEQUESTRATION AB The importance of geomechanics-including the potential for faults to reactivate during large-scale geologic carbon sequestration operations-has recently become more widely recognized. However, notwithstanding the potential for triggering notable (felt) seismic events, the potential for buoyancy-driven CO2 to reach potable groundwater and the ground surface is actually more important from public safety and storage-efficiency perspectives. In this context, this work extends the previous studies on the geomechanical modeling of fault responses during underground carbon dioxide injection, focusing on the short-term integrity of the sealing caprock, and hence on the potential for leakage of either brine or CO2 to reach the shallow groundwater aquifers during active injection. We consider stress/strain-dependent permeability and study the leakage through the fault zone as its permeability changes during a reactivation, also causing seismicity. We analyze several scenarios related to the volume of CO2 injected (and hence as a function of the overpressure), involving both minor and major faults, and analyze the profile risks of leakage for different stress/strain-permeability coupling functions. We conclude that whereas it is very difficult to predict how much fault permeability could change upon reactivation, this process can have a significant impact on the leakage rate. Moreover, our analysis shows that induced seismicity associated with fault reactivation may not necessarily open up a new flow path for leakage. Results show a poor correlation between magnitude and amount of fluid leakage, meaning that a single event is generally not enough to substantially change the permeability along the entire fault length. Consequently, even if some changes in permeability occur, this does not mean that the CO2 will migrate up along the entire fault, breaking through the caprock to enter the overlying aquifer. Published by Elsevier Ltd. C1 [Rinaldi, Antonio P.; Rutqvist, Jonny; Cappa, Frederic] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Cappa, Frederic] Univ Nice Sophia Antipolis, GeoAzur, Observ Cote Azur, Nice, France. RP Rinaldi, AP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM aprinaldi@lbl.gov; jrutqvist@lbl.gov; cappa@geoazur.unice.fr RI Rinaldi, Antonio Pio/N-3284-2013; Rutqvist, Jonny/F-4957-2015; Cappa, Frederic/B-4014-2017 OI Rinaldi, Antonio Pio/0000-0001-7052-8618; Rutqvist, Jonny/0000-0002-7949-9785; Cappa, Frederic/0000-0003-4859-8024 FU Office of Natural Gas and Petroleum Technology, through the National Energy Technology Laboratory, under the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Assistant Secretary for Fossil Energy, Office of Natural Gas and Petroleum Technology, through the National Energy Technology Laboratory, under the U.S. Department of Energy Contract No. DE-AC02-05CH11231. Technical review comments by Victor Vilarrasa at the Berkeley Lab, as well as editorial review by Dan Hawkes at the Berkeley Lab are all greatly appreciated. We would like to thank two anonymous reviewers for their thorough reviews and very useful comments. NR 83 TC 32 Z9 34 U1 2 U2 34 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2014 VL 20 BP 117 EP 131 DI 10.1016/j.ijggc.2013.11.001 PG 15 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA AC1NX UT WOS:000332264400010 ER PT J AU Bao, J Chu, YJ Xu, ZJ Tartakovsky, AM Fang, YL AF Bao, Jie Chu, Yanjun Xu, Zhijie Tartakovsky, Alexandre M. Fang, Yilin TI Uncertainty quantification for the impact of injection rate fluctuation on the geomechanical response of geological carbon sequestration SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE CO2 geological sequestration; Uncertainty quantification; Injection rate fluctuation; Maximum sustainable injection pressure ID DEEP SALINE AQUIFERS; FAULT REACTIVATION; CO2 SEQUESTRATION; FLUID-FLOW; DIOXIDE; CONSOLIDATION; DISPOSAL; PRESSURE; MODELS AB We study the effect of random injection rate fluctuations on pressure and geomechanical stresses during geological sequestration of carbon dioxide (CO2). We first derive analytical solutions for the mean and variance of the pressure of CO2 in the reservoir. Next, we use the Monte Carlo simulation (MCS) method to obtain the mean and variance of geomechanical deformation stresses and the maximum sustainable injection pressure based on shear-slip failure analysis. The MCS method is validated using the analytical solutions for mean and variance of the pressure. We demonstrate that for any Gaussian distribution of injection rate Q with given mean (Q) over bar and standard deviation epsilon(Q), the coefficients of variation of the CO2 pressure (epsilon(p) = epsilon(p)/(p) over bar), deformation (epsilon(u) = epsilon(u)/(u) over bar), and stresses (epsilon(sigma) = epsilon(sigma)/(sigma) over bar) increase linearly with the coefficient of variation of the injection rate (epsilon(Q) = epsilon(Q)/(Q) over bar). We calculate coefficients of variation and show that the fluctuations have the most pronounced effect on the geomechanical stresses and, therefore, on the potential fracturing of the aquifer and caprock layers. We demonstrate that the maximum sustainable injection pressure can be determined based on shear-slip analysis with a given expected risk due to the injection rate fluctuations. We show that the injection rate fluctuations decrease the maximum sustainable injection pressure. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Bao, Jie] Pacific NW Natl Lab, Energy & Environm Directorate, Expt & Computat Engn Grp, Richland, WA 99352 USA. [Chu, Yanjun] Univ Texas Austin, Dept Civil Engn, Austin, TX 78712 USA. [Xu, Zhijie; Tartakovsky, Alexandre M.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Computat Math Grp, Richland, WA 99352 USA. [Fang, Yilin] Pacific NW Natl Lab, Energy & Environm Directorate, Hydrol Grp, Richland, WA 99352 USA. [Tartakovsky, Alexandre M.] Univ S Florida, Dept Math & Stat, Sch Geosci, Tampa, FL 33620 USA. RP Bao, J (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, Expt & Computat Engn Grp, Richland, WA 99352 USA. EM jie.bao@pnnl.gov RI Fang, Yilin/J-5137-2015; Xu, Zhijie/A-1627-2009 OI Xu, Zhijie/0000-0003-0459-4531 FU Pacific Northwest National Laboratory's Carbon Sequestration Initiative; U.S. Department of Energy [DE-AC05-76RL01830]; ASCR Office of the U.S. Department of Energy FX This research has been accomplished and funded through Pacific Northwest National Laboratory's Carbon Sequestration Initiative, which is part of the Laboratory Directed Research and Development program. PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. A. Tartakovsky was supported by the ASCR Office of the U.S. Department of Energy. NR 41 TC 3 Z9 3 U1 0 U2 8 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2014 VL 20 BP 160 EP 167 DI 10.1016/j.ijggc.2013.10.023 PG 8 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA AC1NX UT WOS:000332264400012 ER PT J AU Zhang, R Sen, MK Srinivasan, S AF Zhang, Rui Sen, Mrinal K. Srinivasan, Sanjay TI Time-lapse pre-stack seismic inversion with thin bed resolution for CO2 sequestration from Cranfield, Mississippi SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Cranfield; Time-lapse; Basis pursuit; Pre-stack inversion; CO2 sequestration ID RESERVOIR CHARACTERIZATION; TRAPPING MECHANISMS; SATURATION CHANGES; VELOCITY CHANGES; UTSIRA SAND; NORTH-SEA; AVO DATA; INJECTION; PRESSURE; STORAGE AB Time-lapse surface seismic surveys have been used for CO2 sequestration monitoring at Cranfield, Mississippi. The 3D time-lapse seismic data were recorded both before (2007) and after (2010) CO2 injection. The injection interval is the lower Tuscaloosa sandstone formation, which appears as a thin layer and displays weak signature due to CO2 injection in the post-stack seismic amplitudes. Previous studies have reported inversion of time-lapse acoustic impedances for CO2 plume mapping. However, the acoustic impedances lack elastic information, which are more sensitive to the fluid variation. To address this, we applied a basis pursuit pre-stack inversion on time-lapse Amplitude Versus Angle (AVA) datasets to obtain elastic properties (V-p, V-s, density and V-p-V-s ratio). The inverted elastic properties show improved resolution and provide reasonable fits to the well-log data. The temporal changes of inverted elastic properties provide a basis for mapping the CO2 plume after three years' injection, demonstrating their effectiveness for a CO2 sequestration study. Published by Elsevier Ltd. C1 [Zhang, Rui] Univ Texas Austin, Lawrence Berkeley Natl Lab, Austin, TX 78712 USA. [Sen, Mrinal K.] Univ Texas Austin, Jackson Sch Geosci, Inst Geophys, Austin, TX 78712 USA. [Sen, Mrinal K.] Natl Geophys Res Inst, Hyderabad 500007, Andhra Pradesh, India. [Srinivasan, Sanjay] Univ Texas Austin, Dept Petr & Geosyst Engn, Austin, TX 78712 USA. RP Zhang, R (reprint author), Univ Texas Austin, Lawrence Berkeley Natl Lab, Austin, TX 78712 USA. FU Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001114]; National Energy Technology Laboratory (NETL); Southeast Regional Carbon Sequestration Partnership (SECARB); Denbury Resources FX This material is based upon work supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114. We thank the National Energy Technology Laboratory (NETL), the Southeast Regional Carbon Sequestration Partnership (SECARB) and Denbury Resources for providing support and data from Cranfield, and thanks to Dr. Susan D. Hovorka (BEG, GCCC). We thank Donald Vasco and Thomas Daley for editing the paper. NR 52 TC 4 Z9 4 U1 1 U2 6 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2014 VL 20 BP 223 EP 229 DI 10.1016/j.ijggc.2013.10.032 PG 7 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA AC1NX UT WOS:000332264400018 ER PT J AU Adloff, C Blaising, JJ Chefdeville, M Drancourt, C Gaglione, R Geffroy, N Karyotakis, Y Koletsou, I Prast, J Vouters, G Repond, J Schlereth, J Smith, J Xia, L Baldolemar, E Li, J Park, ST Sosebee, M White, AP Yu, J Eigen, G Thomson, MA Ward, DR Benchekroun, D Hoummada, A Khoulaki, Y Apostolakis, J Dannheim, D Dotti, A Elsener, K Folger, G Grefe, C Ivantchenko, V Killenberg, M Klempt, W van der Kraaij, E Lam, CB Linssen, L Lucaci-Timoce, AI Munnich, A Poss, S Ribon, A Sailer, A Schlatter, D Strube, J Uzhinskiy, V Carloganu, C Gay, P Manen, S Royer, L Tytgat, M Zaganidis, N Blazey, GC Dyshkant, A Lima, JGR Zutshi, V Hostachy, JY Morin, L Cornett, U David, D Ebrahimi, A Falley, G Feege, N Gadow, K Gottlicher, P Gunter, C Hartbrich, O Hermberg, B Karstensen, S Krivan, F Kruger, K Lu, S Lutz, B Morozov, S Morgunov, V Neubuser, C Reinecke, M Sefkow, F Smirnov, P Terwort, M Garutti, E Laurien, S Marchesini, I Matysek, M Ramilli, M Briggl, K Eckert, P Harion, T Schultz-Coulon, HC Shen, W Stamen, R Bilki, B Norbeck, E Northacker, D Onel, Y Wilson, GW Kawagoe, K Sudo, Y Yoshioka, T Dauncey, PD Wing, M Salvatore, F Gil, EC Mannai, S Baulieu, G Calabria, P Caponetto, L Combaret, C Della Negra, R Grenier, G Han, R Ianigro, JC Kieffer, R Laktineh, I Lumb, N Mathez, H Mirabito, L Petrukhin, A Steen, A Tromeur, W Vander Donckt, M Zoccarato, Y Alamillo, EC Fouz, MC Puerta-Pelayo, J Corriveau, F Bobchenko, B Chadeeva, M Danilov, M Epifantsev, A Markin, O Mizuk, R Novikov, E Popov, V Rusinov, V Tarkovsky, E Kirikova, N Kozlov, V Smirnov, P Soloviev, Y Besson, D Buzhan, P Ilyin, A Kantserov, V Kaplin, V Karakash, A Popova, E Tikhomirov, V Kiesling, C Seidel, K Simon, F Soldner, C Szalay, M Tesar, M Weuste, L Amjad, MS Bonis, J Callier, S di Lorenzo, SC Cornebise, P Doublet, P Dulucq, F Fleury, J Frisson, T van der Kolk, N Li, H Martin-Chassard, G Richard, F de la Taille, C Poschl, R Raux, L Rouene, J Seguin-Moreau, N Anduze, M Balagura, V Boudry, V Brient, JC Cornat, R Frotin, M Gastaldi, F Guliyev, E Haddad, Y Magniette, F Musat, G Ruan, M Tran, TH Videau, H Bulanek, B Zacek, J Cvach, J Gallus, P Havranek, M Janata, M Kvasnicka, J Lednicky, D Marcisovsky, M Polak, I Popule, J Tomasek, L Tomasek, M Ruzicka, P Sicho, P Smolik, J Vrba, V Zalesak, J Belhorma, B Ghazlane, H Kotera, K Takeshita, T Uozumi, S Chang, S Khan, A Kim, DH Kong, DJ Oh, YD Gotze, M Sauer, J Weber, S Zeitnitz, C AF Adloff, C. Blaising, J. -J. Chefdeville, M. Drancourt, C. Gaglione, R. Geffroy, N. Karyotakis, Y. Koletsou, I. Prast, J. Vouters, G. Repond, J. Schlereth, J. Smith, J. Xia, L. Baldolemar, E. Li, J. Park, S. T. Sosebee, M. White, A. P. Yu, J. Eigen, G. Thomson, M. A. Ward, D. R. Benchekroun, D. Hoummada, A. Khoulaki, Y. Apostolakis, J. Dannheim, D. Dotti, A. Elsener, K. Folger, G. Grefe, C. Ivantchenko, V. Killenberg, M. Klempt, W. van der Kraaij, E. Lam, C. B. Linssen, L. Lucaci-Timoce, A. -I. Muennich, A. Poss, S. Ribon, A. Sailer, A. Schlatter, D. Strube, J. Uzhinskiy, V. Carloganu, C. Gay, P. Manen, S. Royer, L. Tytgat, M. Zaganidis, N. Blazey, G. C. Dyshkant, A. Lima, J. G. R. Zutshi, V. Hostachy, J. -Y. Morin, L. Cornett, U. David, D. Ebrahimi, A. Falley, G. Feege, N. Gadow, K. Goettlicher, P. Guenter, C. Hartbrich, O. Hermberg, B. Karstensen, S. Krivan, F. Krueger, K. Lu, S. Lutz, B. Morozov, S. Morgunov, V. Neubueser, C. Reinecke, M. Sefkow, F. Smirnov, P. Terwort, M. Garutti, E. Laurien, S. Marchesini, I. Matysek, M. Ramilli, M. Briggl, K. Eckert, P. Harion, T. Schultz-Coulon, H. -Ch. Shen, W. Stamen, R. Bilki, B. Norbeck, E. Northacker, D. Onel, Y. Wilson, G. W. Kawagoe, K. Sudo, Y. Yoshioka, T. Dauncey, P. D. Wing, M. Salvatore, F. Gil, E. Cortina Mannai, S. Baulieu, G. Calabria, P. Caponetto, L. Combaret, C. Della Negra, R. Grenier, G. Han, R. Ianigro, J-C. Kieffer, R. Laktineh, I. Lumb, N. Mathez, H. Mirabito, L. Petrukhin, A. Steen, A. Tromeur, W. Vander Donckt, M. Zoccarato, Y. Alamillo, E. Calvo Fouz, M. -C. Puerta-Pelayo, J. Corriveau, F. Bobchenko, B. Chadeeva, M. Danilov, M. Epifantsev, A. Markin, O. Mizuk, R. Novikov, E. Popov, V. Rusinov, V. Tarkovsky, E. Kirikova, N. Kozlov, V. Smirnov, P. Soloviev, Y. Besson, D. Buzhan, P. Ilyin, A. Kantserov, V. Kaplin, V. Karakash, A. Popova, E. Tikhomirov, V. Kiesling, C. Seidel, K. Simon, F. Soldner, C. Szalay, M. Tesar, M. Weuste, L. Amjad, M. S. Bonis, J. Callier, S. di Lorenzo, S. Conforti Cornebise, P. Doublet, Ph. Dulucq, F. Fleury, J. Frisson, T. van der Kolk, N. Li, H. Martin-Chassard, G. Richard, F. de la Taille, Ch. Poeschl, R. Raux, L. Rouene, J. Seguin-Moreau, N. Anduze, M. Balagura, V. Boudry, V. Brient, J-C. Cornat, R. Frotin, M. Gastaldi, F. Guliyev, E. Haddad, Y. Magniette, F. Musat, G. Ruan, M. Tran, T. H. Videau, H. Bulanek, B. Zacek, J. Cvach, J. Gallus, P. Havranek, M. Janata, M. Kvasnicka, J. Lednicky, D. Marcisovsky, M. Polak, I. Popule, J. Tomasek, L. Tomasek, M. Ruzicka, P. Sicho, P. Smolik, J. Vrba, V. Zalesak, J. Belhorma, B. Ghazlane, H. Kotera, K. Takeshita, T. Uozumi, S. Chang, S. Khan, A. Kim, D. H. Kong, D. J. Oh, Y. D. Goetze, M. Sauer, J. Weber, S. Zeitnitz, C. CA CALICE Collaboration TI Shower development of particles with momenta from 1 to 10 GeV in the CALICE Scintillator-Tungsten HCAL SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Particle identification methods; Calorimeter methods; Detector modelling and simulations I (interaction of radiation with matter, interaction of photons with matter, interaction of hadrons with matter, etc) AB Lepton colliders are considered as options to complement and to extend the physics programme at the Large Hadron Collider. The Compact Linear Collider (CLIC) is an e(+)e(-) collider under development aiming at centre-of-mass energies of up to 3 TeV. For experiments at CLIC, a hadron sampling calorimeter with tungsten absorber is proposed. Such a calorimeter provides sufficient depth to contain high-energy showers, while allowing a compact size for the surrounding solenoid. A fine-grained calorimeter prototype with tungsten absorber plates and scintillator tiles read out by silicon photomultipliers was built and exposed to particle beams at CERN. Results obtained with electrons, pions and protons of momenta up to 10 GeV are presented in terms of energy resolution and shower shape studies. The results are compared with several GEANT4 simulation models in order to assess the reliability of the Monte Carlo predictions relevant for a future experiment at CLIC. C1 [Adloff, C.; Blaising, J. -J.; Chefdeville, M.; Drancourt, C.; Gaglione, R.; Geffroy, N.; Karyotakis, Y.; Koletsou, I.; Prast, J.; Vouters, G.] Univ Savoie, CNRS, IN2P3, Lab Annecy Le Vieux Phys Particules, F-74941 Annecy Le Vieux, France. [Repond, J.; Schlereth, J.; Smith, J.; Xia, L.; Baldolemar, E.] Argonne Natl Lab, Argonne, IL 60439 USA. [Li, J.; Park, S. T.; Sosebee, M.; White, A. P.; Yu, J.] Univ Texas Arlington, Dept Phys, Arlington, TX 76019 USA. [Eigen, G.] Univ Bergen, Inst Phys, N-5007 Bergen, Norway. [Thomson, M. A.; Ward, D. R.] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England. [Benchekroun, D.; Hoummada, A.; Khoulaki, Y.] Univ Hassan II Ain Chock, Fac Sci, Casablanca, Morocco. [Apostolakis, J.; Dannheim, D.; Dotti, A.; Elsener, K.; Folger, G.; Grefe, C.; Ivantchenko, V.; Killenberg, M.; Klempt, W.; van der Kraaij, E.; Lam, C. B.; Linssen, L.; Lucaci-Timoce, A. -I.; Muennich, A.; Poss, S.; Ribon, A.; Sailer, A.; Schlatter, D.; Strube, J.; Uzhinskiy, V.; Dyshkant, A.; Ebrahimi, A.] CERN, CH-1211 Geneva 23, Switzerland. [Carloganu, C.; Gay, P.; Manen, S.; Royer, L.] Univ Clermont Ferrand, Clermont Univ, CNRS, IN2P3,LPC, F-63000 Clermont Ferrand, France. [Tytgat, M.; Zaganidis, N.] Univ Ghent, Dept Phys & Astron, B-9000 Ghent, Belgium. [Blazey, G. C.; Dyshkant, A.; Lima, J. G. R.; Zutshi, V.] No Illinois Univ, Dept Phys, NICADD, De Kalb, IL 60115 USA. [Hostachy, J. -Y.; Morin, L.] Univ Grenoble 1, Inst Polytech Grenoble, Lab Phys Subatom & Cosmol, CNRS,IN2P3, F-38026 Grenoble, France. [Cornett, U.; David, D.; Ebrahimi, A.; Falley, G.; Feege, N.; Gadow, K.; Goettlicher, P.; Guenter, C.; Hartbrich, O.; Hermberg, B.; Karstensen, S.; Krivan, F.; Krueger, K.; Lu, S.; Lutz, B.; Morozov, S.; Morgunov, V.; Neubueser, C.; Reinecke, M.; Sefkow, F.; Smirnov, P.; Terwort, M.] DESY, D-22603 Hamburg, Germany. [Garutti, E.; Laurien, S.; Marchesini, I.; Matysek, M.; Ramilli, M.] Univ Hamburg, Dept Phys, Inst Expt Phys, D-22761 Hamburg, Germany. [Briggl, K.; Eckert, P.; Harion, T.; Schultz-Coulon, H. -Ch.; Shen, W.; Stamen, R.] Heidelberg Univ, Fak Phys & Astron, D-69120 Heidelberg, Germany. [Bilki, B.; Norbeck, E.; Northacker, D.; Onel, Y.] Univ Iowa, Dept Phys & Astron, Iowa City, IA 52242 USA. [Wilson, G. W.] Univ Kansas, Dept Phys & Astron, Lawrence, KS 66045 USA. [Kawagoe, K.; Sudo, Y.; Yoshioka, T.] Kyushu Univ, Dept Phys, Fukuoka 8128581, Japan. [Dauncey, P. D.] Univ London Imperial Coll Sci Technol & Med, Dept Phys, Blackett Lab, London SW7 2AZ, England. [Wing, M.] UCL, Dept Phys & Astron, London WC1E 6BT, England. [Salvatore, F.] Royal Holloway Univ London, Dept Phys, Egham TW20 2EX, Surrey, England. [Gil, E. Cortina; Mannai, S.] Catholic Univ Louvain, CP3, B-1320 Louvain, Belgium. [Baulieu, G.; Calabria, P.; Caponetto, L.; Combaret, C.; Della Negra, R.; Grenier, G.; Han, R.; Ianigro, J-C.; Kieffer, R.; Laktineh, I.; Lumb, N.; Mathez, H.; Mirabito, L.; Petrukhin, A.; Steen, A.; Tromeur, W.; Vander Donckt, M.; Zoccarato, Y.] Univ Lyon 1, CNRS, IPNL 4, IN2P3, F-69622 Villeurbanne, France. [Alamillo, E. Calvo; Fouz, M. -C.; Puerta-Pelayo, J.] CIEMAT, E-28040 Madrid, Spain. [Corriveau, F.] Inst Particle Phys Canada, Montreal, PQ H3A 2T8, Canada. [Corriveau, F.] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada. [Bobchenko, B.; Chadeeva, M.; Danilov, M.; Epifantsev, A.; Markin, O.; Mizuk, R.; Novikov, E.; Popov, V.; Rusinov, V.; Tarkovsky, E.] Inst Theoret & Expt Phys, RU-117218 Moscow, Russia. [Kirikova, N.; Kozlov, V.; Smirnov, P.; Soloviev, Y.] Russian Acad Sci, PN Lebedev Phys Inst, Moscow 117924, Russia. [Besson, D.; Buzhan, P.; Ilyin, A.; Kantserov, V.; Kaplin, V.; Karakash, A.; Popova, E.; Tikhomirov, V.] MEPhI, Moscow Phys Engn Inst, Dept Phys, Moscow 115409, Russia. [Lucaci-Timoce, A. -I.; Kiesling, C.; Seidel, K.; Simon, F.; Soldner, C.; Szalay, M.; Tesar, M.; Weuste, L.] Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. [Amjad, M. S.; Bonis, J.; Callier, S.; di Lorenzo, S. Conforti; Cornebise, P.; Doublet, Ph.; Dulucq, F.; Fleury, J.; Frisson, T.; van der Kolk, N.; Li, H.; Martin-Chassard, G.; Richard, F.; de la Taille, Ch.; Poeschl, R.; Raux, L.; Rouene, J.; Seguin-Moreau, N.] Univ Paris 11, Ctr Sci Orsay, Lab Accelerateur Lineaire, CNRS,IN2P3, F-91898 Orsay, France. [Anduze, M.; Balagura, V.; Boudry, V.; Brient, J-C.; Cornat, R.; Frotin, M.; Gastaldi, F.; Guliyev, E.; Haddad, Y.; Magniette, F.; Musat, G.; Ruan, M.; Tran, T. H.; Videau, H.] Ecole Polytech, CNRS, LLR, IN2P3, F-91128 Palaiseau, France. [Bulanek, B.; Zacek, J.] Charles Univ Prague, Inst Particle & Nucl Phys, CZ-18000 Prague 8, Czech Republic. [Cvach, J.; Gallus, P.; Havranek, M.; Janata, M.; Kvasnicka, J.; Lednicky, D.; Marcisovsky, M.; Polak, I.; Popule, J.; Tomasek, L.; Tomasek, M.; Ruzicka, P.; Sicho, P.; Smolik, J.; Vrba, V.; Zalesak, J.] Acad Sci Czech Republic, Inst Phys, CZ-18221 Prague 8, Czech Republic. [Belhorma, B.; Ghazlane, H.] Ctr Natl Energie Sci & Tech Nucl, Rabat 10001, Morocco. [Kotera, K.; Takeshita, T.; Uozumi, S.] Shinshu Univ, Dept Phys, Matsumoto, Nagano 390861, Japan. [Chang, S.; Khan, A.; Kim, D. H.; Kong, D. J.; Oh, Y. D.] Kyungpook Natl Univ, Dept Phys, Taegu 702701, South Korea. [Goetze, M.; Sauer, J.; Weber, S.; Zeitnitz, C.] Berg Univ Wuppertal, Fachbereich Phys C, D-42097 Wuppertal, Germany. [Xia, L.] Univ Texas Arlington, Arlington, TX 76019 USA. [Marchesini, I.] DESY Hamburg, Hamburg, Germany. [Bilki, B.] Argonne Natl Lab, Argonne, IL 60439 USA. [Danilov, M.; Mizuk, R.] MEPhI, Moscow 115409, Russia. [Danilov, M.; Mizuk, R.] Moscow Inst Phys & Technol, Moscow, Russia. RP Lucaci-Timoce, AI (reprint author), Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. EM calice-speakers-bureau@jiscmail.ac.uk RI Tomasek, Lukas/G-6370-2014; Soloviev, Yury/M-8788-2015; Kirikova, Nataliia/N-1710-2015; Tikhomirov, Vladimir/M-6194-2015; Smirnov, Petr/N-9652-2015; Kvasnicka, Jiri/G-6425-2014; Cvach, Jaroslav/G-6269-2014; Smolik, Jan/H-1479-2014; Marcisovsky, Michal/H-1533-2014; Zalesak, Jaroslav/G-5691-2014; Calvo Alamillo, Enrique/L-1203-2014; Kozlov, Valentin/M-8000-2015; U-ID, Kyushu/C-5291-2016; Danilov, Mikhail/C-5380-2014; Mizuk, Roman/B-3751-2014; Chadeeva, Marina/C-8789-2016; van der Kolk, Naomi/M-9423-2016; OI Tomasek, Lukas/0000-0002-5224-1936; Soloviev, Yury/0000-0003-1136-2827; Tikhomirov, Vladimir/0000-0002-9634-0581; Zalesak, Jaroslav/0000-0002-4519-4705; Calvo Alamillo, Enrique/0000-0002-1100-2963; Danilov, Mikhail/0000-0001-9227-5164; Chadeeva, Marina/0000-0003-1814-1218; van der Kolk, Naomi/0000-0002-8670-0408; Bilki, Burak/0000-0001-9515-3306 FU European Commission under the FP7 Research Infrastructures project AIDA [262025]; Bundesministerium fur Bildung und Forschung, Germany; DFG cluster of excellence 'Origin and Structure of the Universe' of Germany; Helmholtz-Nachwuchsgruppen grant [VH-NG-206]; BMBF [05HS6VHS1]; Russian Ministry of Education and Science [8174, 8411, 1366.2012.2, 14.A12.31.0006]; MICINN, Spain; CPAN, Spain; CRI(MST) of MOST/KOSEF in Korea; US Department of Energy; US National Science Foundation; Ministry of Education, Youth and Sports of the Czech Republic [AV0 Z3407391, AV0 Z10100502, LC527, LA09042]; Grant Agency of the Czech Republic [202/05/0653]; National Sciences and Engineering Research Council of Canada; Science and Technology Facilities Council, U.K. FX We gratefully acknowledge the CERN technical staff: E. Richards, I. Krasin, D. Piedigrossi, D. Fraissard and R. Loos for the help in the W-AHCAL test beam. We also gratefully acknowledge the DESY and CERN managements for their support and hospitality, and their accelerator staff for the reliable and efficient beam operation. The authors would like to thank the RIMST (Zelenograd) group for their help and sensors manufacturing. This work was supported by the European Commission under the FP7 Research Infrastructures project AIDA, grant agreement no. 262025; by the Bundesministerium fur Bildung und Forschung, Germany; by the the DFG cluster of excellence 'Origin and Structure of the Universe' of Germany; by the Helmholtz-Nachwuchsgruppen grant VH-NG-206; by the BMBF, grant no. 05HS6VHS1; by the Russian Ministry of Education and Science contracts 8174, 8411, 1366.2012.2, and 14.A12.31.0006; by MICINN and CPAN, Spain; by CRI(MST) of MOST/KOSEF in Korea; by the US Department of Energy and the US National Science Foundation; by the Ministry of Education, Youth and Sports of the Czech Republic under the projects AV0 Z3407391, AV0 Z10100502, LC527 and LA09042 and by the Grant Agency of the Czech Republic under the project 202/05/0653; by the National Sciences and Engineering Research Council of Canada; and by the Science and Technology Facilities Council, U.K. NR 18 TC 7 Z9 7 U1 2 U2 21 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2014 VL 9 AR P01004 DI 10.1088/1748-0221/9/01/P01004 PG 28 WC Instruments & Instrumentation SC Instruments & Instrumentation GA AC2DD UT WOS:000332307000069 ER PT J AU Alexopoulos, T Iakovidis, G Leontsinis, S Ntekas, K Polychronakos, V AF Alexopoulos, T. Iakovidis, G. Leontsinis, S. Ntekas, K. Polychronakos, V. TI Examining the geometric mean method for the extraction of spatial resolution SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Simulation methods and programs; Micropattern gaseous detectors (MSGC, GEM, THGEM; RETHGEM, MHSP, MICROPIC, MICROMEGAS, InGrid, etc); Analysis and statistical methods ID TPC; READOUT AB The spatial resolution of a detector, using a reference detector telecscope, can be measured applying the geometric mean method, with tracks reconstructed from hits of all the detectors, including (sigma(in)) and excluding (sigma(ex)) the hit from the detector under study. The geometric mean of the two measured resolution values (sigma=root sigma(ex)sigma(in)), is proposed to provide a more accurate estimate of the intrinsic detector resolution. This method has been tested using a Monte Carlo algorithm and is proven to give accurate results, independently of the distance between the detectors used for the track fitting. The method does not give meaningful results if all the detectors do not carry the same characteristics. C1 [Alexopoulos, T.; Iakovidis, G.; Leontsinis, S.; Ntekas, K.] Natl Tech Univ Athens, Dept Phys, GR-15780 Zografos, Greece. [Iakovidis, G.; Leontsinis, S.; Polychronakos, V.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. RP Leontsinis, S (reprint author), Natl Tech Univ Athens, Dept Phys, 9 Iroon Polytech, GR-15780 Zografos, Greece. EM Stefanos.Leontsinis@cern.ch FU European Union (European Social Fund ESF); Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF) [2007-1013] FX The present work was co-funded by the European Union (European Social Fund ESF) and Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF) 2007-1013. ARISTEIA-1893-ATLAS MICROMEGAS. NR 3 TC 3 Z9 3 U1 1 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2014 VL 9 AR P01003 DI 10.1088/1748-0221/9/01/P01003 PG 6 WC Instruments & Instrumentation SC Instruments & Instrumentation GA AC2DD UT WOS:000332307000068 ER PT J AU Aune, S Castel, JF Dafni, T Davenport, M Fanourakis, G Ferrer-Ribas, E Galan, J Garcia, JA Gardikiotis, A Geralis, T Giomataris, I Gomez, H Garza, JG Herrera, DC Iguaz, FJ Irastorza, IG Jourde, D Luzon, G Mols, JP Papaevangelou, T Rodriguez, A Ruz, J Segui, L Tamas, A Vafeiadis, T Yildiz, SC AF Aune, S. Castel, J. F. Dafni, T. Davenport, M. Fanourakis, G. Ferrer-Ribas, E. Galan, J. Garcia, J. A. Gardikiotis, A. Geralis, T. Giomataris, I. Gomez, H. Garza, J. G. Herrera, D. C. Iguaz, F. J. Irastorza, I. G. Jourde, D. Luzon, G. Mols, J. P. Papaevangelou, T. Rodriguez, A. Ruz, J. Segui, L. Tomas, A. Vafeiadis, T. Yildiz, S. C. TI Low background x-ray detection with Micromegas for axion research SO JOURNAL OF INSTRUMENTATION LA English DT Article DE X-ray detectors; Micropattern gaseous detectors (MSGC, GEM, THGEM; RETHGEM, MHSP, MICROPIC, MICROMEGAS, InGrid, etc); Dark Matter detectors (WIMPs, axions, etc.); Time projection Chambers (TPC) ID TIME PROJECTION CHAMBERS; INVISIBLE AXION; CAST; SIMULATION; TELESCOPE; SEARCHES; READOUT AB Axion helioscopes aim at the detection of solar axions through their conversion into x-rays in laboratory magnetic fields. The use of low background x-ray detectors is an essential component contributing to the sensitivity of these searches. Here we review the recent advances on Micromegas detectors used in the CERN Axion Solar Telescope (CAST) and proposed for the future International Axion Observatory (IAXO). The most recent Micromegas setups in CAST have achieved background levels of 1 . 5 x 10(6) keV(-1) cm(-2) s(-1), a factor of more than 100 lower than the ones obtained by the first generation of CAST detectors. This improvement is due to the development of active and passive shielding techniques, offline discrimination techniques allowed by highly granular readout patterns, as well as the use of radiopure detector components. The status of the intensive R&D to reduce the background levels will be described, including the operation of replica detectors in test benches and the detailed Geant4 simulation of the detector setup and the detector response, which has allowed the progressive understanding of background origins. The best levels currently achieved in a test setup operating in the Canfranc Underground Laboratory (LSC) are as low as similar to 10(7) keV(-1) cm(-2) s(-1), showing the good prospects of this technology for application in the future IAXO. C1 [Aune, S.; Ferrer-Ribas, E.; Giomataris, I.; Iguaz, F. J.; Jourde, D.; Mols, J. P.; Papaevangelou, T.] CEA, Ctr Etud Saclay, Serv Elect Detecteurs & Informat, Gif Sur Yvette, France. [Castel, J. F.; Dafni, T.; Galan, J.; Garcia, J. A.; Gomez, H.; Garza, J. G.; Herrera, D. C.; Iguaz, F. J.; Irastorza, I. G.; Luzon, G.; Rodriguez, A.; Segui, L.; Tomas, A.] Univ Zaragoza, Grp Fis Nucl & Astroparticulas, Area Fis Atom Mol & Nucl, Zaragoza, Spain. [Fanourakis, G.] NCSR Demokritos, Inst Nucl & Particle Phys, Athens, Greece. [Gardikiotis, A.; Geralis, T.] Univ Patras, Dept Phys, GR-26110 Patras, Greece. [Davenport, M.; Ruz, J.; Vafeiadis, T.] CERN, European Org Particle Phys & Nucl Res, Geneva, Switzerland. [Ruz, J.] Lawrence Livermore Natl Lab, Div Phys, Livermore, CA USA. [Vafeiadis, T.] Aristotle Univ Thessaloniki, Dept Nucl & Elementary Particle Phys, GR-54006 Thessaloniki, Greece. [Yildiz, S. C.] Dogus Univ, Dept Phys, Istanbul, Turkey. [Yildiz, S. C.] Bogazici Univ, Dept Phys, Istanbul, Turkey. RP Tamas, A (reprint author), Univ London Imperial Coll Sci Technol & Med, Brackett Lab, Dept High Energy Phys, Prince Consort Rd, London, England. EM a.tomas-alquezar@imperial.ac.uk RI Dafni, Theopisti /J-9646-2012; Irastorza, Igor/B-2085-2012; Gracia Garza, Javier/F-5713-2016; Papaevangelou, Thomas/G-2482-2016; Iguaz Gutierrez, Francisco Jose/F-4117-2016; OI Dafni, Theopisti /0000-0002-8921-910X; Irastorza, Igor/0000-0003-1163-1687; Gracia Garza, Javier/0000-0003-0800-1588; Papaevangelou, Thomas/0000-0003-2829-9158; Iguaz Gutierrez, Francisco Jose/0000-0001-6327-9369; Luzon Marco, Gloria/0000-0002-5352-1884 FU Eurotalents program; European Commission under the European Research Council T-REX Starting Grant of the IDEAS program of the 7th EU Framework Program [ERC-2009-StG-240054]; Spanish Ministry of Economy and Competitiveness (MINECO) [FPA2008-03456, FPA2011-24058]; Spanish Ministry of Economy and Competitiveness (MINECO) under the CPAN project from the Consolider-Ingenio program [CSD2007-00042]; European Regional Development Fund (ERDF/FEDER) FX We want to thank our colleagues of CAST for many years of collaborative work in the experiment, and many helpful discussions and encouragement. We thank R. de Oliveira and his team at CERN for the manufacturing of the microbulk readouts. We also thank the LSC staff for their help in the support of the Micromegas setup at the LSC; authors would like to acknowledge the use of Servicio General de Apoyo a la Investigacion-SAI, Universidad de Zaragoza. F. I. acknowledges the support of the Eurotalents program. We acknowledge support from the European Commission under the European Research Council T-REX Starting Grant ref. ERC-2009-StG-240054 of the IDEAS program of the 7th EU Framework Program. We also acknowledge support from the Spanish Ministry of Economy and Competitiveness (MINECO) under contracts ref. FPA2008-03456 and FPA2011-24058, as well as under the CPAN project ref. CSD2007-00042 from the Consolider-Ingenio 2010 program. Part of these grants are funded by the European Regional Development Fund (ERDF/FEDER). NR 45 TC 15 Z9 15 U1 0 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2014 VL 9 AR P01001 DI 10.1088/1748-0221/9/01/P01001 PG 26 WC Instruments & Instrumentation SC Instruments & Instrumentation GA AC2DD UT WOS:000332307000066 ER PT J AU Baumbaugh, A Dal Monte, L Drake, G Freeman, J Hare, D Rojas, HH Hughes, E Los, S Mendez, DM Proudfoot, J Shaw, T Tully, C Vidal, R Whitmore, J Zimmerman, T AF Baumbaugh, A. Dal Monte, L. Drake, G. Freeman, J. Hare, D. Rojas, H. Hernandez Hughes, E. Los, S. Mendez Mendez, D. Proudfoot, J. Shaw, T. Tully, C. Vidal, R. Whitmore, J. Zimmerman, T. TI QIE10: a new front-end custom integrated circuit for high-rate experiments SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT Topical Workshop on Electronics for Particle Physics CY SEP 23-27, 2013 CL Perugia, ITALY DE VLSI circuits; Front-end electronics for detector readout; Radiation-hard electronics ID CHARGE INTEGRATOR AB We present results on a new version of the QIE (Charge Integrator and Encoder), a custom Application Specific Integrated Circuit (ASIC) designed at Fermilab. Developed specifically for the measurement of charge from photo-detectors in high-rate environments, this most recent addition to the QIE family features 3 fC sensitivity, 17-bits of dynamic range with logarithmic response, a Time-to-Digital Converter (TDC) with sub-nanosecond resolution, and internal charge injection. The device is capable of dead-timeless operation at 40 MHz, making it ideal for calorimetry at the Large hadron Collider (LHC). We present bench measurements and integration studies that characterize the performance, radiation tolerance measurements, and plans for deployment in the Atlas and CMS detectors as part of the Phase 1 and Phase 2 upgrades. C1 [Baumbaugh, A.; Dal Monte, L.; Freeman, J.; Hare, D.; Los, S.; Shaw, T.; Vidal, R.; Whitmore, J.; Zimmerman, T.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Drake, G.; Proudfoot, J.] Argonne Natl Lab, Lemont, IL 60439 USA. [Rojas, H. Hernandez] Florida Inst Technol Phys & Space Sci, Melbourne, FL 32901 USA. [Hughes, E.] Rutgers State Univ, Dept Phys, Piscataway, NJ 08854 USA. [Mendez Mendez, D.] Univ Nacl Autonoma Mexico, Fac Ciencias, Coyoacan 04510, Mexico. [Tully, C.] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA. RP Drake, G (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Lemont, IL 60439 USA. EM tote@physics.rutgers.edu; drake@anl.gov; tzimmer@fnal.gov NR 5 TC 10 Z9 10 U1 0 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2014 VL 9 AR C01062 DI 10.1088/1748-0221/9/01/C01062 PG 13 WC Instruments & Instrumentation SC Instruments & Instrumentation GA AC2DD UT WOS:000332307000062 ER PT J AU Drake, G Paramonov, AA Stanek, RW Underwood, DG AF Drake, G. Paramonov, A. A. Stanek, R. W. Underwood, D. G. TI A new high-speed optical transceiver for data transmission at the LHC experiments SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT Topical Workshop on Electronics for Particle Physics CY SEP 23-27, 2013 CL Perugia, ITALY DE VLSI circuits; Optical detector readout concepts; Radiation-hard electronics; Digital electronic circuits AB We report on results of radiation tests of a new commercial off-the-shelf fiber-optic link as a candidate for the transmission of data from the detector to the counting room for experiments at the Large Hadron Collider (LHC). The device is manufactured by Molex using CMOS integrated silicon photonics developed by Luxtera. A transceiver contains four RX and four TX channels operating at 10 Gbps each, and is packaged in a QSFP+ module. The approach uses a standard CMOS process and single-mode fibers, providing low power consumption and good scalability and reliability. We present performance measurements, radiation tolerance measurements, and plans for deployment in the ATLAS experiment at the LHC. C1 [Drake, G.; Paramonov, A. A.; Stanek, R. W.; Underwood, D. G.] Argonne Natl Lab, Lemont, IL 60439 USA. RP Paramonov, AA (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Lemont, IL 60439 USA. EM aparamonov@anl.gov NR 12 TC 2 Z9 2 U1 1 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2014 VL 9 AR C01059 DI 10.1088/1748-0221/9/01/C01059 PG 8 WC Instruments & Instrumentation SC Instruments & Instrumentation GA AC2DD UT WOS:000332307000059 ER PT J AU Olsen, J Liu, T Okumura, Y AF Olsen, J. Liu, T. Okumura, Y. TI A full mesh ATCA-based general purpose data processing board SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT Topical Workshop on Electronics for Particle Physics CY SEP 23-27, 2013 CL Perugia, ITALY DE Trigger concepts and systems (hardware and software); Data acquisition concepts; Modular electronics; Trigger algorithms AB High luminosity conditions at the LHC pose many unique challenges for potential silicon based track trigger systems. Among those challenges is data formatting, where hits from thousands of silicon modules must first be shared and organized into overlapping trigger towers. Other challenges exist for Level-1 track triggers, where many parallel data paths may be used for high speed time multiplexed data processing. A full mesh high speed backplane is a natural candidate to address both challenges. A custom full mesh enabled ATCA board called the Pulsar II has been designed with the goal of creating a scalable architecture abundant in flexible, non-blocking, high bandwidth board-to-board communication channels while keeping the design as simple as possible. C1 [Olsen, J.; Liu, T.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Okumura, Y.] Univ Chicago, Chicago, IL 60637 USA. RP Olsen, J (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM jamieson@fnal.gov NR 7 TC 8 Z9 8 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2014 VL 9 AR C01041 DI 10.1088/1748-0221/9/01/C01041 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA AC2DD UT WOS:000332307000041 ER PT J AU Villani, EG Phillips, P Matheson, J Lynn, D Hommels, LBA Gregor, I Bessner, M Tackmann, K Newcomer, FM Spencer, E Greenall, A AF Villani, E. G. Phillips, P. Matheson, J. Lynn, D. Hommels, L. B. A. Gregor, I. Bessner, M. Tackmann, K. Newcomer, F. M. Spencer, E. Greenall, A. TI High voltage multiplexing for the ATLAS Tracker Upgrade SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT 13th Topical Seminar on Innovative Particle and Radiation Detectors CY OCT 07-10, 2013 CL Siena, ITALY DE Voltage distributions; Data acquisition circuits; Radiation-hard electronics; Large detector systems for particle and astroparticle physics ID DETECTORS AB The increased luminosity of the HL-LHC will require more channels in the upgraded ATLAS Tracker, as a result of the finer detector segmentation, stemming from the otherwise too high occupancy. Among the many technological challenges facing the ATLAS Tracker Upgrade there is more an efficient power distribution and HV biasing of the sensors. The solution adopted in the current ATLAS detector uses one HV conductor for each sensor, which makes it easy to disable malfunctioning sensors without affecting the others, but space constraints and material budget considerations renders this approach impractical for the Upgraded detector. A number of approaches, including the use of the same HV line to bias several sensors and suitable HV switches, along with their control circuitry, are currently being investigated for this purpose. The proposed solutions along with latest test results and measurements will be described. C1 [Villani, E. G.; Phillips, P.; Matheson, J.] STFC Rutherford Appleton Lab, Particle Phys Dept, Didcot OX11 0RA, Oxon, England. [Lynn, D.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Hommels, L. B. A.] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England. [Gregor, I.; Bessner, M.; Tackmann, K.] Deutsch Elektronen Synchrotron DESY, Hamburg, Germany. [Newcomer, F. M.] Univ Penn, Philadelphia, PA 19104 USA. [Spencer, E.] Univ Calif Santa Cruz SCIPP UCSC, Santa Cruz, CA USA. [Greenall, A.] Univ Liverpool, Oliver Lodge Lab, Liverpool L69 3BX, Merseyside, England. RP Villani, EG (reprint author), STFC Rutherford Appleton Lab, Particle Phys Dept, Didcot OX11 0RA, Oxon, England. EM giulio.villani@stfc.ac.uk NR 10 TC 1 Z9 1 U1 0 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2014 VL 9 AR C01032 DI 10.1088/1748-0221/9/01/C01032 PG 8 WC Instruments & Instrumentation SC Instruments & Instrumentation GA AC2DD UT WOS:000332307000032 ER PT J AU Wirthlin, MJ Takai, H Harding, A AF Wirthlin, M. J. Takai, H. Harding, A. TI Soft error rate estimations of the Kintex-7 FPGA within the ATLAS Liquid Argon (LAr) Calorimeter SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT Topical Workshop on Electronics for Particle Physics CY SEP 23-27, 2013 CL Perugia, ITALY DE VLSI circuits; Digital signal processing (DSP); Radiation-hard electronics; Digital electronic circuits ID DESIGN AB This paper summarizes the radiation testing performed on the Xilinx Kintex-7 FPGA in an effort to determine if the Kintex-7 can be used within the ATLAS Liquid Argon (LAr) Calorimeter. The Kintex-7 device was tested with wide-spectrum neutrons, protons, heavy-ions, and mixed high-energy hadron environments. The results of these tests were used to estimate the configuration ram and block ram upset rate within the ATLAS LAr. These estimations suggest that the configuration memory will upset at a rate of 1.1 x 10(-10) upsets/bit/s and the bram memory will upset at a rate of 9.06 x 10(-11) upsets/bit/s. For the Kintex 7K325 device, this translates to 6.85 x 10(-3) upsets/device/s for configuration memory and 1.49 x 10(-3) for block memory. C1 [Wirthlin, M. J.; Harding, A.] Brigham Young Univ, Dept Elect & Comp Engn, NSF Ctr High Performance Reconfigurable Comp, Provo, UT 84602 USA. [Takai, H.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Wirthlin, MJ (reprint author), Brigham Young Univ, Dept Elect & Comp Engn, NSF Ctr High Performance Reconfigurable Comp, Provo, UT 84602 USA. EM wirthlin@byu.edu NR 11 TC 7 Z9 7 U1 1 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2014 VL 9 AR C01025 DI 10.1088/1748-0221/9/01/C01025 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA AC2DD UT WOS:000332307000025 ER PT J AU Baumgartner, LJ Deng, ZD Thorncraft, G Boys, CA Brown, RS Singhanouvong, D Phonekhampeng, O AF Baumgartner, Lee J. Deng, Z. Daniel Thorncraft, Garry Boys, Craig A. Brown, Richard S. Singhanouvong, Douangkham Phonekhampeng, Oudom TI Perspective: Towards environmentally acceptable criteria for downstream fish passage through mini hydro and irrigation infrastructure in the Lower Mekong River Basin SO JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY LA English DT Article ID HYDROTURBINE PASSAGE; TROPICAL RIVER; DAMS; SALMON; EXPERIENCE; MORTALITY; SURVIVAL AB Tropical rivers have high annual discharges optimal for hydropower and irrigation development. The Mekong River is one of the largest tropical river systems, supporting a unique mega-diverse fish community. Fish are an important commodity in the Mekong, contributing a large proportion of calcium, protein, and essential nutrients to the diet of the local people and providing a critical source of income for rural households. Many of these fish migrate not only upstream and downstream within main-channel habitats but also laterally into highly productive floodplain habitat to both feed and spawn. Most work to date has focused on providing for upstream fish passage, but downstream movement is an equally important process to protect. Expansion of hydropower and irrigation weirs can disrupt downstream migrations and it is important to ensure that passage through regulators or mini hydro systems is not harmful or fatal. Many new infrastructure projects (<6m head) are proposed for the thousands of tributary streams throughout the Lower Mekong Basin and it is important that designs incorporate the best available science to protect downstream migrants. Recent advances in technology have provided new techniques which could be applied to Mekong fish species to obtain design criteria that can facilitate safe downstream passage. Obtaining and applying this knowledge to new infrastructure projects is essential in order to produce outcomes that are more favorable to local ecosystems and fisheries. (C) 2014 AIP Publishing LLC. C1 [Baumgartner, Lee J.] Narrandera Fisheries Ctr, Narrandera, NSW 2700, Australia. [Deng, Z. Daniel; Brown, Richard S.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Thorncraft, Garry; Phonekhampeng, Oudom] Natl Univ Laos, Viangchan, Laos. [Boys, Craig A.] Port Stephens Fisheries Inst, Taylors Beach, NSW 2315, Australia. [Singhanouvong, Douangkham] Living Aquat Resources Res Ctr, Viangchan, Laos. RP Baumgartner, LJ (reprint author), Narrandera Fisheries Ctr, POB 182, Narrandera, NSW 2700, Australia. EM lee.baumgartner@dpi.nsw.gov.au RI Baumgartner, Lee/P-2035-2015; Deng, Daniel/A-9536-2011 OI Baumgartner, Lee/0000-0002-1237-5163; Deng, Daniel/0000-0002-8300-8766 FU Australian Centre for International Agricultural Research; Mekong Challenge Program for Food and Water FX This overview was completed as part of a collaborative research effort between the NSW Department of Primary Industries, Pacific Northwest National Laboratory, and National University of Laos. The work was made possible through funding obtained from the Australian Centre for International Agricultural Research and the Mekong Challenge Program for Food and Water. Constructive comments were provided on the manuscript by Dr. Chris Barlow and an anonymous reveiwer. NR 42 TC 1 Z9 1 U1 3 U2 21 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1941-7012 J9 J RENEW SUSTAIN ENER JI J. Renew. Sustain. Energy PD JAN PY 2014 VL 6 IS 1 AR 012301 DI 10.1063/1.4867101 PG 6 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA AC2HJ UT WOS:000332320200016 ER PT J AU Mirocha, JD Kosovic, B Aitken, ML Lundquist, JK AF Mirocha, J. D. Kosovic, B. Aitken, M. L. Lundquist, J. K. TI Implementation of a generalized actuator disk wind turbine model into the weather research and forecasting model for large-eddy simulation applications SO JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY LA English DT Article ID COMPUTATIONAL FLUID-DYNAMICS; BOUNDARY-LAYER; WRF MODEL; COMPLEX TERRAIN; DOPPLER LIDAR; FLOW; TURBULENCE; FARMS; WAKE AB A generalized actuator disk (GAD) wind turbine parameterization designed for large-eddy simulation (LES) applications was implemented into the Weather Research and Forecasting (WRF) model. WRF-LES with the GAD model enables numerical investigation of the effects of an operating wind turbine on and interactions with a broad range of atmospheric boundary layer phenomena. Numerical simulations using WRF-LES with the GAD model were compared with measurements obtained from the Turbine Wake and Inflow Characterization Study (TWICS-2011), the goal of which was to measure both the inflow to and wake from a 2.3-MW wind turbine. Data from a meteorological tower and two light-detection and ranging (lidar) systems, one vertically profiling and another operated over a variety of scanning modes, were utilized to obtain forcing for the simulations, and to evaluate characteristics of the simulated wakes. Simulations produced wakes with physically consistent rotation and velocity deficits. Two surface heat flux values of 20W m(-2) and 100W m(-2) were used to examine the sensitivity of the simulated wakes to convective instability. Simulations using the smaller heat flux values showed good agreement with wake deficits observed during TWICS-2011, whereas those using the larger value showed enhanced spreading and more-rapid attenuation. This study demonstrates the utility of actuator models implemented within atmospheric LES to address a range of atmospheric science and engineering applications. Validated implementation of the GAD in a numerical weather prediction code such as WRF will enable a wide range of studies related to the interaction of wind turbines with the atmosphere and surface. (C) 2014 AIP Publishing LLC. C1 [Mirocha, J. D.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Kosovic, B.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [Aitken, M. L.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Lundquist, J. K.] Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA. [Lundquist, J. K.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Mirocha, JD (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. EM jmirocha@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX We thank the following for their helpful contributions: Nikola Marjanovic, Matthew Churchfield, Bob Banta, Yelena Pichugina, Neil Kelley, Alan Brewer, and the turbine manufacturer. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344, and was supported by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 61 TC 16 Z9 16 U1 0 U2 21 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1941-7012 J9 J RENEW SUSTAIN ENER JI J. Renew. Sustain. Energy PD JAN PY 2014 VL 6 IS 1 AR 013104 DI 10.1063/1.4861061 PG 19 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA AC2HJ UT WOS:000332320200020 ER PT J AU Chung, DW Shearing, PR Brandon, NP Harris, SJ Garcia, RE AF Chung, Ding-Wen Shearing, Paul R. Brandon, Nigel P. Harris, Stephen J. Garcia, R. Edwin TI Particle Size Polydispersity in Li-Ion Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID INTERCALATION-INDUCED STRESS; 3-DIMENSIONAL MICROSTRUCTURE; GALVANOSTATIC DISCHARGE; ELECTRODE PARTICLES; LITHIUM BATTERIES; HEAT-GENERATION; CATHODE; PERFORMANCE; SIMULATION; TRANSPORT AB Starting from three-dimensional X-ray tomography data of a commercial LiMn2O4 battery electrode, the effect of microstructure on the electrochemical and chemo-mechanical response of lithium-ion batteries is analyzed. Simulations show that particle size polydispersity impact the local chemical and electrical behavior of a porous electrode, while particle-particle mechanical interactions favor intercalation induced stress accumulation, resulting in a mechanically unreliable electrode microstructure. Simulations based on computer-generated electrode microstructures demonstrate that broad particle size distributions deliver up to two times higher energy density than monodisperse-sized particles based electrodes for low C-rates. However, monodisperse particle size distribution electrodes deliver the highest energy and power density for high discharge rates due to a higher surface area of reactive material per unit volume. Calculations show that the surface roughness in experimentally determined electrodes is 2.5 times higher than the one delivered by perfectly smooth spherical particles in computer generated electrodes, and provide high instantaneous power performance, but accelerate side reactions that impact negatively on power performance. The combined experimental and modeling approach demonstrates that porous electrodes with spatially uniform microstructural features improve electrochemical performance and mechanical reliability, especially for high power density applications. (C) 2014 The Electrochemical Society. All rights reserved. C1 [Chung, Ding-Wen; Garcia, R. Edwin] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. [Shearing, Paul R.] UCL, Dept Chem Engn, London, England. [Brandon, Nigel P.] Univ London Imperial Coll Sci Technol & Med, Dept Earth Sci & Engn, London, England. [Harris, Stephen J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Chung, DW (reprint author), Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. EM redwing@purdue.edu FU National Science Foundation [CMMI 0856491]; Royal Academy of Engineering; EPSRC FX DWC and REG thank the financial support from National Science Foundation CMMI 0856491. DWC would like to acknowledge the assistance from Dr. David R. Ely on Discrete Element Method simulations. PS is grateful to the Royal Academy of Engineering for financial support, and appreciate Jeff Gelb at Xradia Inc, and Prof. Withers and Dr. Bradley at University of Manchester for X-ray tomographic data collection. NPB thanks EPSRC for financial support. NR 53 TC 15 Z9 15 U1 3 U2 31 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP A422 EP A430 DI 10.1149/2.097403jes PG 9 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100029 ER PT J AU Croy, JR Gallagher, KG Balasubramanian, M Long, BR Thackeray, MM AF Croy, Jason R. Gallagher, Kevin G. Balasubramanian, Mahalingam Long, Brandon R. Thackeray, Michael M. TI Quantifying Hysteresis and Voltage Fade in xLi(2)MnO(3)center dot(1-x)LiMn0.5Ni0.5O2 Electrodes as a Function of Li2MnO3 Content SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LITHIUM-ION BATTERIES; X-RAY-ABSORPTION; CATHODE MATERIALS; OXIDE ELECTRODES; MANGANESE OXIDE; HIGH-CAPACITY; CO; ELECTROCHEMISTRY; CELLS; MN AB presented. Three distinct processes have been identified and tracked during extended electrochemical cycling. In addition to the standard intercalation behavior typical of layered metal oxide electrodes, two additional electrochemical phenomena, manifest as hysteresis and continuous voltage fade, are found to be directly related to one another. These two processes are a consequence of the Li2MnO3 component in the electrochemical reaction. This finding, coupled to X-ray absorption data, reveals that lithium and manganese ordering plays a significant role in the voltage degradation mechanisms of high-capacity lithium-and manganese-rich composite electrode structures. In general, all xLi(2)MnO(3)center dot(1-x)LiMO2 (M = Mn, Ni, Co) electrode materials possess this feature and are subject to similar degradation after activation (>4.5 V) and during high voltage (>4.0 V) cycling. The data highlight the practical importance of limiting the amount of Li2MnO3 and/or the extent of activation in these composite structures, thereby providing electrode stability to counteract voltage and hysteresis. (C) 2013 The Electrochemical Society. All rights reserved. C1 [Croy, Jason R.; Gallagher, Kevin G.; Long, Brandon R.; Thackeray, Michael M.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Balasubramanian, Mahalingam] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Croy, JR (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM croy@anl.gov FU Vehicle Technologies Program; Hybrid and Electric Systems; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; U.S. DOE, Basic Energy Sciences; National Sciences and Engineering Research Council of Canada FX Support from the Vehicle Technologies Program, Hybrid and Electric Systems, in particular, David Howell, Tien Duong, and Peter Faguy, at the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy are gratefully acknowledged. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. Sector 20 facilities at the Advanced Photon Source of Argonne National Laboratory, and research at these facilities, are supported by the U.S. DOE, Basic Energy Sciences, and National Sciences and Engineering Research Council of Canada and its founding institutions. NR 30 TC 57 Z9 57 U1 4 U2 122 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP A318 EP A325 DI 10.1149/2.049403jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100014 ER PT J AU Gallaway, JW Gaikwad, AM Hertzberg, B Erdonmez, CK Chen-Wiegart, YCK Sviridov, LA Evans-Lutterodt, K Wang, J Banerjee, S Steingart, DA AF Gallaway, Joshua W. Gaikwad, Abhinav M. Hertzberg, Benjamin Erdonmez, Can K. Chen-Wiegart, Yu-Chen Karen Sviridov, Lev A. Evans-Lutterodt, Kenneth Wang, Jun Banerjee, Sanjoy Steingart, Daniel A. TI An In Situ Synchrotron Study of Zinc Anode Planarization by a Bismuth Additive SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID ROTATING-DISK ELECTRODE; METAL-OXIDE ADDITIVES; AIR FUEL-CELL; CU-NI ALLOYS; CAVITY MICROELECTRODE; ALKALINE ELECTROLYTES; MATHEMATICAL-MODEL; KINETIC-ANALYSIS; DEPOSITION; BEHAVIOR AB Cyclic voltammetry of zinc plated from flowing alkaline zincate electrolyte with a bismuth additive showed a marked mass transport effect during metal layer deplating. This bismuth was added as Bi2O3 and had a saturated concentration of 26 ppm bismuth. Using a small, transparent window flow cell the mechanism was studied in situ using synchrotron X-rays. X-ray microdiffraction revealed that the metal-electrolyte interface was bismuth rich, and bismuth behaved in a manner similar to a surfactant. Transmission X-ray microscopy revealed that in the presence of bismuth additive, 5 pm raised features on the metal layer were preferentially dissolved during deplating. However, macro-morphology experiments demonstrated that at 26 ppm a detrimental bismuth buildup occurred over many cycles. By reducing additive concentration to 3 ppm a metal layer was planarized compared to a no-additive control, while avoiding the bismuth buildup. These findings suggested that 3 ppm bismuth could be used to planarize zinc metal layers such as those in flow-assisted zinc batteries. However, concentration will need to be well-controlled. (C) 2013 The Electrochemical Society. All rights reserved. C1 [Gallaway, Joshua W.; Gaikwad, Abhinav M.; Sviridov, Lev A.; Banerjee, Sanjoy] CUNY Energy Inst, City Coll New York, Dept Chem Engn, New York, NY 10031 USA. [Hertzberg, Benjamin; Steingart, Daniel A.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. [Hertzberg, Benjamin; Steingart, Daniel A.] Princeton Univ, Andlinger Ctr Energy & Environm, Princeton, NJ 08544 USA. [Erdonmez, Can K.] Brookhaven Natl Lab, Energy Storage Grp, Upton, NY 11973 USA. [Chen-Wiegart, Yu-Chen Karen; Evans-Lutterodt, Kenneth; Wang, Jun] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. RP Gallaway, JW (reprint author), CUNY Energy Inst, City Coll New York, Dept Chem Engn, New York, NY 10031 USA. EM jgallaway@che.ccny.cuny.edu; steingart@princeton.edu FU Laboratory Directed Research and Development Program of Brookhaven National Laboratory (LDRD-BNL) [DE-AC02-98CH 10866]; U.S. Department of Energy; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; NSF [CMMI 1031208] FX This work was supported by the Laboratory Directed Research and Development Program of Brookhaven National Laboratory (LDRD-BNL) Under Contract No. DE-AC02-98CH 10866 with the U.S. Department of Energy. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. Support for DAS and BH in part from NSF CMMI 1031208. NR 44 TC 12 Z9 12 U1 9 U2 54 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP A275 EP A284 DI 10.1149/2.037403jes PG 10 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100009 ER PT J AU Jiang, JC Shi, W Zheng, JM Zuo, PJ Xiao, J Chen, XL Xu, W Zhang, JG AF Jiang, Jiuchun Shi, Wei Zheng, Jianming Zuo, Pengjian Xiao, Jie Chen, Xilin Xu, Wu Zhang, Ji-Guang TI Optimized Operating Range for Large-Format LiFePO4/Graphite Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LITHIUM-ION BATTERIES; LAYERED COMPOSITE CATHODE; ELECTROCHEMICAL PERFORMANCE; AGING MECHANISMS; THERMAL-BEHAVIOR; LI; LIFEPO4; IMPEDANCE; CELLS; SYSTEMS AB Long-term cycling performances of LiFePO4/graphite batteries have been investigated in different state-of-charge (SOC) ranges. It is found that batteries cycled in the medium SOC range exhibit superior cycling stability over those cycled at both ends of the SOC ranges. A variety of characterization techniques, including galvanostatic intermittent titration technique (GITT) analysis, model-based parameter identification, electrochemical impedance spectroscopy analysis, and entropy change test, were used to investigate the performance difference of the batteries cycled in different SOC ranges. The results reveal that batteries at the end of SOC exhibit much higher polarization impedance than those within the medium-SOC range. This result can be attributed to the significant structural change of the cathode and anode materials as revealed by the large entropy change within-these SOC regions. Identification of the best operating conditions for LiFePO4/graphite batteries will significantly extend their cycle life. The general control principle obtained in this work, such as modulating the charge/discharge current to minimize the impedance extremes can also be used in the operation control of other battery systems. (C) 2013 The Electrochemical Society. All rights reserved. C1 [Jiang, Jiuchun; Shi, Wei] Beijing Jiaotong Univ, Sch Elect Engn, Beijing 100044, Peoples R China. [Shi, Wei; Zheng, Jianming; Zuo, Pengjian; Xiao, Jie; Chen, Xilin; Xu, Wu; Zhang, Ji-Guang] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. RP Jiang, JC (reprint author), Beijing Jiaotong Univ, Sch Elect Engn, Beijing 100044, Peoples R China. EM jcjiang@bjtu.edu.cn; jiguang.zhang@pnnl.gov RI 姜, 久春/B-8896-2015; Shi, Wei/G-8193-2012; Zheng, Jianming/F-2517-2014; OI 姜, 久春/0000-0003-4682-9191; Zheng, Jianming/0000-0002-4928-8194; Xu, Wu/0000-0002-2685-8684 FU National High Technology Research and Development Program of China [2011AA05A108, 2011AA11A246]; National Natural Science Foundation of China [51277010]; Office of Vehicle Technology of the U.S. Department of Energy through the Batteries for Advanced Transportation Technologies Program FX This work was supported by the National High Technology Research and Development Program of China (Grant Numbers 2011AA05A108 and 2011AA11A246), the National Natural Science Foundation of China (Grant Number 51277010), and by the Office of Vehicle Technology of the U.S. Department of Energy through the Batteries for Advanced Transportation Technologies Program. NR 35 TC 6 Z9 7 U1 10 U2 54 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP A336 EP A341 DI 10.1149/2.052403jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100017 ER PT J AU Leung, K Rempe, SB Foster, ME Ma, YG del la Hoz, JMM Sai, N Balbuena, PB AF Leung, Kevin Rempe, Susan B. Foster, Michael E. Ma, Yuguang del la Hoz, Julibeth M. Martinez Sai, Na Balbuena, Perla B. TI Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID SOLID-ELECTROLYTE-INTERPHASE; GENERALIZED GRADIENT APPROXIMATION; 1ST PRINCIPLES SIMULATIONS; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MOLECULAR-DYNAMICS; VINYLENE CARBONATE; PHOTOELECTRON-SPECTROSCOPY; PROPYLENE CARBONATE AB Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab initio molecular dynamics (AIMD), and quantum chemistry techniques to examine excess-electron-induced FEC molecular decomposition mechanisms that lead to FEC-modified SEL We consider one- and two-electron reactions using cluster models and explicit interfaces between liquid electrolyte and model LixSiy surfaces, respectively. FEC is found to exhibit more varied reaction pathways than unsubstituted ethylene carbonate. The initial bond-breaking events and products of one- and two-electron reactions are qualitatively similar, with a fluoride ion detached in both cases. However, most one-electron products are charge-neutral, not anionic, and may not coalesce to form effective Li+-conducting SEI unless they are further reduced or take part in other reactions. The implications of these reactions to silicon-anode based LIB are discussed. (C) 2013 The Electrochemical Society. All rights reserved. C1 [Leung, Kevin; Rempe, Susan B.; Foster, Michael E.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Ma, Yuguang; del la Hoz, Julibeth M. Martinez; Balbuena, Perla B.] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77843 USA. [Sai, Na] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. RP Leung, K (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM kleung@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DESC0001160]; Sandia LDRD program; Office of Vehicle Technologies of the U.S. Department of Energy under [DE-AC02-05CH11231, 7060634]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Yang Liu and Louise Criscenti for useful discussions, and Yukihiro Okuno for sharing Ref. 60. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. The work reported in the main text was supported by Nanostructures for Electrical Energy Storage (NEES), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DESC0001160. SB is funded by Sandia LDRD program. YM, JMM, and PBB were supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231, Subcontract No. 7060634 under the Batteries for Advanced Transportation Technologies (BAIT) Program. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 69 TC 46 Z9 46 U1 18 U2 145 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP A213 EP A221 DI 10.1149/2.092401jes PG 9 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100002 ER PT J AU Meier, W Apblett, C Ingersoll, D McDaniel, A Ihlefeld, JF AF Meier, William Apblett, Christopher Ingersoll, David McDaniel, Anthony Ihlefeld, Jon F. TI Preparation and Processing Temperature Effects on Ion Conductivity in Solution Derived Sodium Zirconium Phosphate (NaZr2P3O12) Thin Films SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID CRYSTAL-CHEMISTRY; NASICON; ELECTROLYTE; TRANSPORT; PRECURSOR; CERAMICS; SENSORS; CO2; NA AB Sodium zirconium phosphate, NaZr2P3O12, thin films have been prepared via a chemical solution approach on platinized silicon substrates. The films are observed to crystallize at temperatures in excess of 725 degrees C and are highly 012-textured. Film grain size scales with processing temperature with grain sizes of 96 to 142 urn measured for films processed at 750 degrees C to 800 degrees C, respectively. Room temperature sodium-ion conductivity also scales with processing temperature with values of 3.5 x 10(-7) to 5.1 x 10(-7) S/cm measured. Activation energies for sodium-ion conduction measured from room temperature to 150 degrees C were invariant with processing condition and are approximately 0.49 eV. The ionic conductivity and activation energy values agree well with bulk ceramic reference data and thus demonstrate that sodium super ionic conducting thin films with bulk-like properties are possible in thin film embodiments. (C) 2014 The Electrochemical Society. All rights reserved. C1 [Meier, William; Ihlefeld, Jon F.] Sandia Natl Labs, Elect Opt & Nano Mat Dept, Albuquerque, NM 87185 USA. [Apblett, Christopher; Ingersoll, David] Sandia Natl Labs, Albuquerque, NM 87185 USA. [McDaniel, Anthony] Sandia Natl Labs, Hydrogen & Combust Technol Dept, Livermore, CA 94551 USA. RP Meier, W (reprint author), Sandia Natl Labs, Elect Opt & Nano Mat Dept, POB 5800, Albuquerque, NM 87185 USA. EM jihlefe@sandia.gov FU Laboratory Directed Research and Development Program (LORD) at Sandia; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors acknowledge technical assistance from Mia Blea-Kirby, Ryan Wilkerson, and Bonnie B. McKenzie and discussions with Dr. Frank Delnick concerning the interpretation of the impedance spectra. Critical review of this manuscript by Dr. Erik Spoerke is greatly appreciated. Initial film synthesis efforts were developed under support from the U.S. Department of Energy's Office of Electricity Delivery and Energy Reliability (OE) Energy Storage Program managed by Dr. Imre Gyuk (C.A., D.I., and J.I.). Synthesis optimization and characterization was supported by the Laboratory Directed Research and Development Program (LORD) at Sandia (W.M., A.M., and J.I.). Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 34 TC 4 Z9 4 U1 5 U2 17 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP A364 EP A367 DI 10.1149/2.068403jes PG 4 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100021 ER PT J AU Sazhin, SV Gering, KL Harrup, MK Rollins, HW AF Sazhin, Sergiy V. Gering, Kevin L. Harrup, Mason K. Rollins, Harry W. TI Highly Quantitative Electrochemical Characterization of Non-Aqueous Electrolytes and Solid Electrolyte Interphases SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID NOBLE-METAL ELECTRODES; LI-ION BATTERIES; LITHIUM; PERFORMANCE AB The methods to measure solid electrolyte interphase (SET) electrochemical properties and SEI formation capability of non-aqueous electrolyte solutions are rarely addressed in the literature. And yet, there is a strong demand for new electrolyte generations that promote stabilized SEIs and have an influence to resolve safety, calendar life and other limitations of Li-ion batteries. To fill this gap, an in situ electrochemical approach with new descriptive criteria for highly quantitative characterization of SET and electrolytes is proposed. These criteria are: SET formation capacity, SET corrosion rate, SEI maintenance rate, and SET kinetic stability. These criteria are associated with battery parameters like irreversible capacity, self-discharge, shelf-life, power, etc. Therefore, they are especially useful for electrolyte development and standard fast screening, allowing a skillful approach to narrow down the search for the best electrolyte. The characterization protocol also allows retrieving information on interfacial resistance for SET layers and the electrochemical window of electrolytes, the other important metrics of characterization. The method validation was done on electrolyte blends 1.2M LiPF6 EC+EMC + X (16:64:20) (v/v%); where EC is ethylene carbonate, EMC is ethyl methyl carbonate and X is phosphazene. Several phosphazene varieties were developed with a target for safer electrolyte formulations. (C) 2014 The Electrochemical Society. All rights reserved. C1 [Sazhin, Sergiy V.; Gering, Kevin L.; Harrup, Mason K.; Rollins, Harry W.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Sazhin, SV (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM sergiy.sazhin@inl.gov RI Rollins, Harry/B-6327-2017 OI Rollins, Harry/0000-0002-3926-7445 FU US Department of Energy (DOE) [DE-AC07-05ID14517] FX The US Department of Energy (DOE) is gratefully acknowledged for sponsoring this work under contract DE-AC07-05ID14517. In particular, David Howell of the DOE Vehicle Technologies Program is acknowledged. The authors also thank Dr. Eric Dufek(INL) and Dr. Sandra Birk (INL) for constructive comments toward the preparation of this manuscript. NR 19 TC 6 Z9 7 U1 5 U2 25 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP A393 EP A402 DI 10.1149/2.043403jes PG 10 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100025 ER PT J AU Kim, E Weck, PF Taylor, CD Olatunji-Ojo, O Liu, XY Mausolf, E Jarvinen, GD Czerwinski, KR AF Kim, Eunja Weck, Philippe F. Taylor, Christopher D. Olatunji-Ojo, Olayinka Liu, Xiang-Yang Mausolf, Edward Jarvinen, Gordon D. Czerwinski, Kenneth R. TI First-Principles and Kinetic Monte Carlo Simulation Studies of the Reactivity of Tc(0001), MoTc(111) and MoTc(110) Surfaces SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID MOLECULAR-DYNAMICS; POTENTIALS; OXIDATION; METALS AB The development of corrosion-resistant waste forms suitable for long-term, safe disposal of Tc-99 is an important objective for the back-end of advanced nuclear fuel cycles. In this work, atomistic modeling has been employed to provide fundamental information about the durability of proposed Tc-containing materials. Specifically, first-principles studies have been carried out to investigate the reactivity of hydrogen, oxygen, and water on Tc(0001) and MoTc(111) surfaces. Our findings indicate that the preferable adsorption sites on Tc(0001) and MoTc(111) surfaces strongly depend on the adsorbates. The calculated oxygen adsorption energy on Tc(0001) is in excellent agreement with previous studies. Water adsorption on the Tc(0001) and MoTc(111) surfaces has also, been elucidated. The Eh-pH diagram of the Tc-O-H system has been constructed by solving the Nernst equations for possible reactions between Tc and its oxidizing products and compared to experimental data. The modified embedded atom method has also been employed to simulate the response of the MoTc(110) surface to active dissolution as a function of the Tc content in the alloy. It is found that the addition of small amounts of Tc (up to 10%) lowers the corrosion rate under these conditions. (C) 2013 The Electrochemical Society. All rights reserved. C1 [Kim, Eunja] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. [Weck, Philippe F.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Taylor, Christopher D.; Liu, Xiang-Yang; Jarvinen, Gordon D.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Olatunji-Ojo, Olayinka] Univ N Texas, Denton, TX USA. [Mausolf, Edward; Czerwinski, Kenneth R.] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. RP Kim, E (reprint author), Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. EM kimej@physics.unlv.edu OI , Philippe/0000-0002-7610-2893 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000, DE-AC52-06NA25396] FX This study was performed under activity FTLA11SW0704 Fundamental Waste Form Science under the auspices of the US DOE Fuel Cycle R&D under the direction of John Vienna, Waste Forms Campaign Manager. 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. Helpful discussions with Dave Moore, Scott Lillard and Dave Kolman at Los Alamos National Laboratory are also acknowledged. High performance computing resources at LANL and Pacific Northwest National Laboratory were used to complete this research. The Los Alamos National Laboratory is operated by Los Alamos National Security LLC for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52-06NA25396. NR 35 TC 2 Z9 2 U1 1 U2 15 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP C83 EP C88 DI 10.1149/2.097401jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100035 ER PT J AU Ahluwalia, RK Arisetty, S Peng, JK Subbaraman, R Wang, XP Kariuki, N Myers, DJ Mukundan, R Borup, R Polevaya, O AF Ahluwalia, Rajesh K. Arisetty, Srikanth Peng, Jui-Kun Subbaraman, Ram Wang, Xiaoping Kariuki, Nancy Myers, Deborah J. Mukundan, Rangachary Borup, Rodney Polevaya, Olga TI Dynamics of Particle Growth and Electrochemical Surface Area Loss due to Platinum Dissolution SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID PEM FUEL-CELL; PROTON-EXCHANGE MEMBRANE; CATALYST DURABILITY; SUPPORTED PLATINUM; DEGRADATION; ELECTROCATALYSTS; ACID; INSTABILITY; DEPOSITION; STABILITY AB A model for coalescence/sintering of Pt nanoparticles is developed to analyze particle growth and electrochemical surface area (ECSA) loss measured in aqueous tests and in catalyst-coated membrane and gas diffusion electrode-containing single fuel cells. The model combines a non-ideal solid solution theory for Pt dissolution with the dynamics of particle size evolution considering particle growth by Ostwald ripening and coalescence/sintering. Results from the model indicate that the observed growth in particle size and loss in ECSA in accelerated tests are primarily due to coalescence/sintering resulting from Pt dissolution and redeposition between particles. An enthalpy of dissolution of 49.3 kJ.mol(-1) and an effective heat of fusion of 28.2 kJ.mol(-1) for particle coalescence/sintering have been empirically determined from the measured temperature dependence of particle growth. The model suggests that higher Pt solubility in the presence of oxygen is responsible for enhanced particle growth and ECSA loss in accelerated tests in H-2/air as compared to H-2/N-2. The model also indicates that the dissolution rate constant must be reduced by two orders of magnitude to explain the measured decrease in ECSA loss of the Pt cathode catalyst after 10,000 square potential cycles at 80 degrees C when the relative humidity is decreased from 100% to 30%. (C) 2014 The Electrochemical Society. All rights reserved. C1 [Ahluwalia, Rajesh K.; Arisetty, Srikanth; Peng, Jui-Kun; Subbaraman, Ram; Wang, Xiaoping; Kariuki, Nancy; Myers, Deborah J.] Argonne Natl Lab, Argonne, IL 60439 USA. [Mukundan, Rangachary; Borup, Rodney] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Polevaya, Olga] Nuvera Fuel Cells, Billerica, MA 01821 USA. RP Ahluwalia, RK (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM walia@anl.gov OI Mukundan, Rangachary/0000-0002-5679-3930 FU Fuel Cell Technologies Office of the U.S. Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy; DOE, Office of Science Laboratory by UChicago, Argonne, LLC. [E-AC02-06CH11357] FX This work was supported by the Fuel Cell Technologies Office of the U.S. Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy. Dr. Nancy Garland was the DOE technology development manager for this work. Argonne is a DOE, Office of Science Laboratory operated under Contract No. DE-AC02-06CH11357 by UChicago, Argonne, LLC. The authors thank the Analytical Chemistry Laboratory and Dr. Yifen Tsai at Argonne National Laboratory for the ICP-MS analyzes and Dr. P Ferreira of University of Texas at Austin for TEM analyzes. The authors also thank Matt Crum of W.L. Gore and Sarah Ball of Johnson Matthey Technology Center for providing the MEAs, GDLs, GDEs, and CCMs used in this work. NR 32 TC 16 Z9 16 U1 5 U2 35 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP F291 EP F304 DI 10.1149/2.051403jes PG 14 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100078 ER PT J AU Dursch, TJ Trigub, GJ Lujan, R Liu, JF Mukundan, R Radke, CJ Weber, AZ AF Dursch, T. J. Trigub, G. J. Lujan, R. Liu, J. F. Mukundan, R. Radke, C. J. Weber, A. Z. TI Ice-Crystallization Kinetics in the Catalyst Layer of a Proton-Exchange-Membrane Fuel Cell SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID GAS-DIFFUSION LAYER; COLD-START; WATER; PEFC; TEMPERATURE; PERFORMANCE; MODEL; WETTABILITY; TRANSPORT; BEHAVIOR AB Nucleation and growth of ice in the catalyst layer of a proton-exchange-membrane fuel cell (PEMFC) are investigated using isothermal differential scanning calorimetry and isothermal galvanostatic cold-starts. Isothermal ice-crystallization rates and ice-nucleation rates are obtained from heat-flow and induction-time measurements at temperatures between 240 and 273 K for four commercial carbon-support materials with varying ionomer fraction and platinum loading. Measured induction times follow expected trends from classical nucleation theory and reveal that the carbon-support material and ionomer fraction strongly impact the onset of ice crystallization. Conversely, dispersed platinum particles play little role in ice crystallization. Following our previous approach, a nonlinear ice-crystallization rate expression is obtained from Johnson-Mehl-Avrami-Kolmogorov (JMAK) theory. A validated rate expression is now available for predicting ice crystallization within water-saturated catalyst layers. Using a simplified PEMFC isothermal cold-start continuum model, we compare cell-failure time predicted using the newly obtained rate expression to that predicted using a traditional thermodynamic-based approach. From this comparison, we identify conditions under which including ice-crystallization kinetics is critical and elucidate the impact of freezing kinetics on low-temperature PEMFC operation. The numerical model illustrates that cell-failure time increases with increasing temperature due to a longer required time for ice nucleation. Hence, ice-crystallization kinetics is critical when induction times are long (i.e., in the "nucleation-limited" regime for T > 263 K). Cell-failure times predicted using ice-freezing kinetics are in good agreement with the isothermal cold-starts, which also exhibit long and distributed cell-failure times for T > 263 K. These findings demonstrate a significant departure from cell-failure times predicted using the thermodynamic-based approach. (C) 2013 The Electrochemical Society. All rights reserved. C1 [Dursch, T. J.; Trigub, G. J.; Liu, J. F.; Radke, C. J.] Univ Calif Berkeley, Chem & Biomol Engn Dept, Berkeley, CA 94720 USA. [Dursch, T. J.; Weber, A. Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Lujan, R.; Mukundan, R.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Radke, C. J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Dursch, TJ (reprint author), Univ Calif Berkeley, Chem & Biomol Engn Dept, Berkeley, CA 94720 USA. EM radke@berkeley.edu OI Mukundan, Rangachary/0000-0002-5679-3930 FU Assistant Secretary for Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, of the U. S. Department of Energy [DE-AC02-05CH11231] FX This work was funded by the Assistant Secretary for Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, of the U. S. Department of Energy under contract number DE-AC02-05CH11231. NR 41 TC 7 Z9 7 U1 4 U2 26 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP F199 EP F207 DI 10.1149/2.004403jes PG 9 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100066 ER PT J AU Gong, MY Gemmen, RS Mebane, DS Gerdes, K Liu, XB AF Gong, Mingyang Gemmen, Randall S. Mebane, David S. Gerdes, Kirk Liu, Xingbo TI Simulation of Surface-Potential Driven ORR Kinetics on SOFC Cathode with Parallel Reaction Pathways SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID YTTRIA-STABILIZED ZIRCONIA; FUEL-CELL CATHODES; CONDUCTING OXYGEN ELECTRODES; SR-DOPED LAMNO3; IMPEDANCE SPECTROSCOPY; INTERFACE REGIONS; CHARGE-TRANSFER; REDUCTION; TRANSPORT; EXCHANGE AB In this research, the polarization behavior and kinetic pathways of an SOFC cathode have been investigated with a 1-D continuum model incorporating material physical properties and surface potential effects into a multi-step ORR kinetic formalism. It is found that (1) Two different types of 3PB-to-2PB pathway transitions can be identified. A strong 2PB pathway contribution leads to an explicit transition, while an implicit transition implies more favorable 3PB kinetics. The predicted kinetic trends qualitatively agree with literature results on single-phase LSM cathodes in different configurations and operation conditions; (2) The explanation for the different transition modes concerns the fact that the mass transport limitation of the 3PB path is more easily reached (at lower overpotential) when incorporation kinetics are favored by the material properties; and (3) The surface potential is found to strongly control the oxygen adsorption by introducing a rate-limit for cathodes with lower oxygen coverage, and can drive the incorporation faster under 3PB-favorable states. (C) 2014 The Electrochemical Society. All rights reserved. C1 [Gong, Mingyang; Gemmen, Randall S.; Mebane, David S.; Gerdes, Kirk; Liu, Xingbo] Natl Energy Technol Lab, Morgantown, WV 26507 USA. [Gong, Mingyang; Mebane, David S.; Liu, Xingbo] W Virginia Univ, Dept Mech & Aerosp Engn, Morgantown, WV 26506 USA. RP Gong, MY (reprint author), Natl Energy Technol Lab, Morgantown, WV 26507 USA. EM xingbo.liu@mail.wvu.edu FU U.S. Department of Energy's SECA program; National Energy Technology Laboratory's Regional University Alliance (NETL-RUA) project [DE-AC26-04NT41817] FX This research is financially supported by U.S. Department of Energy's SECA program in conjunction with National Energy Technology Laboratory's Regional University Alliance (NETL-RUA) project under contract number (DE-AC26-04NT41817). The authors appreciate Dr. Harry Abernathy from NETL and Dr. Hui Zhang for valuable discussions and technical contributions. NR 42 TC 11 Z9 11 U1 0 U2 30 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 3 BP F344 EP F353 DI 10.1149/2.104403jes PG 10 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA AB9SX UT WOS:000332137100085 ER PT J AU Zhang, Q Yin, YD AF Zhang, Qiao Yin, Yadong TI Nanomaterials engineering and applications in catalysis SO PURE AND APPLIED CHEMISTRY LA English DT Article DE catalysis; nanoparticles; nanoplates; photocatalysts; titania ID NOBLE-METAL NANOSTRUCTURES; SILVER NANOPRISM GROWTH; PEM FUEL-CELLS; OPTICAL-PROPERTIES; MESOPOROUS SILICA; SHAPE EVOLUTION; SEEDED GROWTH; PALLADIUM NANOPARTICLES; SELECTIVE HYDROGENATION; PROPANE DEHYDROGENATION AB Heterogeneous catalysis utilizing metal particles plays an essential role in the industrial applications. Design and fabrication of highly active catalysts in an efficient and cost-effective way is thus an important topic. The emergence of nanotechnology provides an excellent opportunity for developing new catalysts. In this critical review, we present our efforts and perspective on the recent advances in engineering nanomaterials for catalysis, including synthesis, stabilization, and catalytic applications of nanoparticles. We first briefly summarize the advanced colloidal synthesis of metal nanoparticles using Ag nanoplates as the model system, and then discuss the strategies for stabilization of metal nanoparticles using both chemical and physical approaches. And finally, for practical applications, we have designed and synthesized a highly efficient, stable, and cost-effective TiO2-based photocatalyst by combining both non-metal doping and noble metal decoration. C1 [Zhang, Qiao] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Zhang, Qiao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Yin, Yadong] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA. RP Zhang, Q (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM qiao.zhang@berkeley.edu RI Yin, Yadong/D-5987-2011; Zhang, Qiao/C-2251-2008 OI Yin, Yadong/0000-0003-0218-3042; Zhang, Qiao/0000-0001-9682-3295 NR 132 TC 0 Z9 0 U1 2 U2 89 PU WALTER DE GRUYTER GMBH PI BERLIN PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY SN 0033-4545 EI 1365-3075 J9 PURE APPL CHEM JI Pure Appl. Chem. PD JAN PY 2014 VL 86 IS 1 BP 53 EP 69 DI 10.1515/pac-2014-5000 PG 17 WC Chemistry, Multidisciplinary SC Chemistry GA AB8IY UT WOS:000332034800006 ER PT J AU Deshmukh, SA Kamath, G Suthar, KJ Mancini, DC Sankaranarayanan, SKRS AF Deshmukh, Sanket A. Kamath, Ganesh Suthar, Kamlesh J. Mancini, Derrick C. Sankaranarayanan, Subramanian K. R. S. TI Non-equilibrium effects evidenced by vibrational spectra during the coil-to-globule transition in poly(N-isopropylacrylamide) subjected to an ultrafast heating-cooling cycle SO SOFT MATTER LA English DT Article ID CRITICAL SOLUTION TEMPERATURE; POLYMER-WATER INTERACTION; MOLECULAR-DYNAMICS; AQUEOUS-SOLUTIONS; PHASE-TRANSITION; N-ISOPROPYLACRYLAMIDE; SOLVATION DYNAMICS; FTIR SPECTROSCOPY; IONIC LIQUID; FORCE-FIELD AB Molecular dynamics simulations in conjunction with finite element calculations are used to explore the conformational dynamics of a thermo-sensitive oligomer, namely poly(N-isopropylacrylamide) (PNIPAM), subjected to an ultra-fast heating-cooling cycle. Finite element (FE) calculations were used to predict the temperature profile resulting from laser-induced heating of the polymer-aqueous system. The heating rate (similar to 0.6 K ps(-1)) deduced from FE calculations was used to heat an aqueous solution of PNIPAM consisting of 30 monomeric units (30-mer) from 285 K to 315 K. Non-equilibrium effects arising from the ultra-fast heating-cooling cycle results in a hysteresis during the coil-to-globule transition. The corresponding atomic scale conformations were characterized by monitoring the changes in the vibrational spectra, which provided a reliable metric to study the coil-to-globule transition in PNIPAM and vice-versa across the LCST. The vibrational spectra of bonds involving atoms from the oligomer backbone and the various side-groups (amide I, amide II, and the isopropyl group of PNIPAM) of the oligomers were analyzed to study the conformational changes in the oligomer corresponding to the observed hysteresis. The differences in the vibrational spectra calculated at various temperatures during heating and cooling cycles were used to understand the coil-to-globule and globule-to-coil transitions in the PNIPAM oligomer and identify the changes in the relative interactions between various atoms in the backbone and in the side groups of the oligomer with water. The shifts in the computed vibrational spectral peaks and the changes in the intensity of peaks for the different regions of PNIPAM, seen across the LCST during the heating cycle, are in good agreement with previous experimental studies. The changes in the radius of gyration (R-g) and vibrational spectra for amide I and amide II regions of PNIPAM suggest a clear coil-to-globule transition at similar to 301 K during the heating cycle from 285 K to 315 K. During the heating cycle, a comparison of the vibrational spectra of isopropyl groups in PNIPAM at 285 K and 315 K suggests dehydration of the isopropyl moieties at 315 K. This implies that the oligomer-water interactions are dominant below the LCST whereas oligomer-oligomer interactions pre-dominate above the LCST. On the other hand, during the cooling cycle minor changes in the Rg and vibrational spectra of the PNIPAM oligomer in going from 315 K to 285 K indicate that the interactions between oligomer-oligomer and between the oligomer and water are less perturbed during the cooling cycle. Our simulations suggest that the observed hysteresis is a consequence of ultrafast heating-cooling kinetics, which allows insufficient relaxation times for the solvated oligomer. C1 [Deshmukh, Sanket A.; Kamath, Ganesh; Sankaranarayanan, Subramanian K. R. S.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Kamath, Ganesh] Univ Missouri, Dept Chem, Columbia, MO 65211 USA. [Suthar, Kamlesh J.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Mancini, Derrick C.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Deshmukh, SA (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM mancini@anl.gov; skrssank@anl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 47 TC 9 Z9 9 U1 1 U2 32 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2014 VL 10 IS 10 BP 1462 EP 1480 DI 10.1039/c3sm51750k PG 19 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA AC4AA UT WOS:000332461800004 PM 24651446 ER PT J AU Bukusoglu, E Pal, SK de Pablo, JJ Abbott, NL AF Bukusoglu, Emre Pal, Santanu Kumar de Pablo, Juan J. Abbott, Nicholas L. TI Colloid-in-liquid crystal gels formed via spinodal decomposition SO SOFT MATTER LA English DT Article ID PHASE-SEPARATION; ATTRACTIVE PARTICLES; BINARY-MIXTURES; POLYMER; COMPOSITES; MORPHOLOGY; DIAGRAM; SYSTEMS; VISCOELASTICITY; SUSPENSIONS AB We report that colloid-in-liquid crystal (CLC) gels can be formed via a two-step process that involves spinodal decomposition of a dispersion of colloidal particles in an isotropic phase of mesogens followed by nucleation of nematic domains within the colloidal network defined by the spinodal process. This pathway contrasts to previously reported routes leading to the formation of CLC gels, which have involved entanglement of defects or exclusion of particles from growing nematic domains. The new route provides the basis of simple design rules that enable control of the microstructure and dynamic mechanical properties of the gels. C1 [Bukusoglu, Emre; Abbott, Nicholas L.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. [Pal, Santanu Kumar] Indian Inst Sci Educ & Res IISER Mohali, Dept Chem Sci, Sect 81, Sas Nagar 140306, Mohali, India. [de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [de Pablo, Juan J.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Bukusoglu, E (reprint author), Univ Wisconsin, Dept Chem & Biol Engn, 1415 Engn Dr, Madison, WI 53706 USA. EM abbott@engr.wisc.edu FU NSF [DMR-1121288]; Department of Energy, Basic Energy Sciences [DE-SC00004025]; Army Research Office [W911NF-11-1-0251, W911NF-10-1-0181]; National Institutes of Health [CA108467, AI092004] FX The experiments reported in this paper were primarily supported by NSF through DMR-1121288 (Materials Research Science and Engineering Center), and the theory was supported by Department of Energy, Basic Energy Sciences DE-SC00004025. Partial support from the Army Research Office (W911NF-11-1-0251 and W911NF-10-1-0181), and the National Institutes of Health (CA108467and AI092004) is also acknowledged. The authors thank Professors Jan Dhont, Michael Cates, Paul Clegg, Ken Schweizer and Henk Lekkerkerker for insightful comments and helpful suggestions. NR 39 TC 10 Z9 10 U1 5 U2 47 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2014 VL 10 IS 10 BP 1602 EP 1610 DI 10.1039/c3sm51877a PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA AC4AA UT WOS:000332461800016 PM 24651134 ER PT J AU Saffer, EM Lackey, MA Griffin, DM Kishore, S Tew, GN Bhatia, SR AF Saffer, Erika M. Lackey, Melissa A. Griffin, David M. Kishore, Suhasini Tew, Gregory N. Bhatia, Surita R. TI SANS study of highly resilient poly(ethylene glycol) hydrogels SO SOFT MATTER LA English DT Article ID SMALL-ANGLE NEUTRON; LINKED POLYDIMETHYLSILOXANE CHAINS; X-RAY-SCATTERING; MODEL NETWORKS; CLICK CHEMISTRY; POLYMER-SOLUTIONS; GELS; FUNCTIONALITY; ELASTICITY; BATTERIES AB Polymer networks are critically important for numerous applications including soft biomaterials, adhesives, coatings, elastomers, and gel-based materials for energy storage. One long-standing challenge these materials present lies in understanding the role of network defects, such as dangling ends and loops, developed during cross-linking. These defects can negatively impact the physical, mechanical, and transport properties of the gel. Here we report chemically cross-linked poly(ethylene glycol) (PEG) gels formed through a unique cross-linking scheme designed to minimize defects in the network. The highly resilient mechanical properties of these systems (discussed in a previous publication) [J. Cui, M. A. Lackey, A. E. Madkour, E. M. Saffer, D. M. Griffin, S. R. Bhatia, A. J. Crosby and G. N. Tew, Biomacromolecules, 2012, 13, 584-588], suggests that this cross-linking technique yields more homogeneous network structures. Four series of gels were formed based on chains of 35 000 g mol(-1), (35k), 12 000 g mol(-1) (12k) g mol(-1), 8000 g mol(-1) (8k) and 4000 g mol(-1) (4k) PEG. Gels were synthesized at five initial polymer concentrations ranging from 0.077 g mL(-1) to 0.50 g mL(-1). Small-angle neutron scattering (SANS) was utilized to investigate the network structures of gels in both D2O and d-DMF. SANS results show the resulting network structure is dependent on PEG length, transitioning from a more homogeneous network structure at high molecular weight PEG to a two phase structure at the lowest molecular weight PEG. Further investigation of the transport properties inherent to these systems, such as diffusion, will aid to further confirm the network structures. C1 [Saffer, Erika M.; Griffin, David M.; Kishore, Suhasini; Bhatia, Surita R.] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA. [Lackey, Melissa A.; Tew, Gregory N.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. [Bhatia, Surita R.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Bhatia, Surita R.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11793 USA. RP Bhatia, SR (reprint author), Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA. EM surita.bhatia@stonybrook.edu RI Bhatia, Surita/B-4536-2008 FU National Science Foundation [DMR-0944772]; National Institute of Standards and Technology; U.S. Department of Commerce; NSF [DGE-0654128, DGE-0504485, DMR-0820506, CMMI-0531171]; NIH [T32 GM08515]; NSF CBET [0853551]; NSF PIRE [NSF-0730243]; ARO [W911NF-09-1-0373]; ONR [N00014-10-1-0348] FX This work utilized facilities partially supported by the National Science Foundation under agreement no. DMR-0944772. We acknowledge the support of the National Institute of Standards and Technology, U.S. Department of Commerce, in providing the neutron research facilities used in this work. Support for EMS was provided by the NSF-funded IGERT in Cellular Engineering (DGE-0654128), support for DMG was provided by the NSF-funded IGERT program in Nanotechnology Innovation (DGE-0504485) and an NIH-sponsored Chemistry-Biology Interface Training Grant (National Research Service Award T32 GM08515), and support for SK was provided by NSF CBET 0853551. Partial support was also provided by NSF PIRE (NSF-0730243), NSF DMR-0820506, NSF CMMI-0531171, ARO W911NF-09-1-0373, and ONR N00014-10-1-0348. NR 54 TC 20 Z9 20 U1 4 U2 49 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2014 VL 10 IS 12 BP 1905 EP 1916 DI 10.1039/c3sm52395k PG 12 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA AC4AP UT WOS:000332463300005 PM 24652367 ER PT J AU Tokarev, A Lee, WK Sevonkaev, I Goia, D Kornev, KG AF Tokarev, Alexander Lee, Wah-Keat Sevonkaev, Igor Goia, Dan Kornev, Konstantin G. TI Sharpening the surface of magnetic paranematic droplets SO SOFT MATTER LA English DT Article ID FIELD; DROPS; NANOFIBERS; NANOTUBES; NANORODS; FIBERS AB In a non-uniform magnetic field, the droplets of colloids of nickel nanorods and nanobeads aggregate to form a cusp at the droplet surface not deforming the entire droplet shape. When the field is removed, nanorods diffuse away and the cusp disappears. Spherical particles can form cusps in a similar way, but they stay aggregated after the release of the field; finally, the aggregates settle down to the bottom of the drop. The X-ray phase contrast imaging reveals that nanorods in the cusps stay parallel to each other without visible spatial order of their centers of mass. The formation of cusps can be explained with a model that includes magnetostatic and surface tension forces. The discovered possibility of controlled assembly and quenching of nanorod orientation under the cusped liquid surface offers vast opportunities for alignment of carbon nanotubes, nanowires and nanoscrolls, prior to spinning them into superstrong and multifunctional fibers. Magnetostatic and electrostatic analogies suggest that a similar ideal alignment can be achieved with the rod-like dipoles subject to a strong electric field. C1 [Tokarev, Alexander; Kornev, Konstantin G.] Clemson Univ, Dept Mat Sci & Engn, Clemson, SC 29634 USA. [Lee, Wah-Keat] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. [Sevonkaev, Igor; Goia, Dan] Clarkson Univ, Ctr Adv Mat Proc, Potsdam, NY 13699 USA. RP Kornev, KG (reprint author), Clemson Univ, Dept Mat Sci & Engn, 161 Sirrine Hall, Clemson, SC 29634 USA. EM kkornev@clemson.edu FU National Science Foundation [EFRI 0937985]; Air Force Office of Scientific Research [FA9550-12-1-0459]; Sigma Xi [G20100315153485, G20100315153500]; U.S. DOE [DE-AC02-06CH11357] FX The authors are grateful for the financial support of the National Science Foundation through Grant EFRI 0937985, and of the Air Force Office of Scientific Research through Grant FA9550-12-1-0459. We also acknowledge Sigma Xi Grants-in-Aid of Research G20100315153485 and G20100315153500. The use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract no. DE-AC02-06CH11357. We thank Ian Griffiths, Scott Tsai, and Howard Stone for bringing our attention to ref. 48. NR 48 TC 6 Z9 6 U1 3 U2 19 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2014 VL 10 IS 12 BP 1917 EP 1923 DI 10.1039/c3sm52655k PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA AC4AP UT WOS:000332463300006 PM 24800272 ER PT J AU Shin, DS Pratt, AJ Tainer, JA AF Shin, David S. Pratt, Ashley J. Tainer, John A. TI Archaeal Genome Guardians Give Insights into Eukaryotic DNA Replication and Damage Response Proteins SO ARCHAEA-AN INTERNATIONAL MICROBIOLOGICAL JOURNAL LA English DT Review ID DOUBLE-STRAND BREAK; NUCLEOTIDE EXCISION-REPAIR; HUMAN RAD51 PROTEIN; X-RAY-SCATTERING; HUMAN FLAP ENDONUCLEASE-1; DEPENDENT RNA-POLYMERASE; JUNCTION RESOLVASE HJC; ESCHERICHIA-COLI RECA; HUMAN TOPOISOMERASE-I; GROUP D HELICASE AB As the third domain of life, archaea, like the eukarya and bacteria, must have robust DNA replication and repair complexes to ensure genome fidelity. Archaea moreover display a breadth of unique habitats and characteristics, and structural biologists increasingly appreciate these features. As archaea include extremophiles that can withstand diverse environmental stresses, they provide fundamental systems for understanding enzymes and pathways critical to genome integrity and stress responses. Such archaeal extremophiles provide critical data on the periodic table for life as well as on the biochemical, geochemical, and physical limitations to adaptive strategies allowing organisms to thrive under environmental stress relevant to determining the boundaries for life as we know it. Specifically, archaeal enzyme structures have informed the architecture and mechanisms of key DNA repair proteins and complexes. With added abilities to temperature-trap flexible complexes and reveal core domains of transient and dynamic complexes, these structures provide insights into mechanisms of maintaining genome integrity despite extreme environmental stress. The DNA damage response protein structures noted in this review therefore inform the basis for genome integrity in the face of environmental stress, with implications for all domains of life as well as for biomanufacturing, astrobiology, and medicine. C1 [Shin, David S.; Pratt, Ashley J.; Tainer, John A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Tainer, John A.] Scripps Res Inst, Dept Integrat Struct & Computat Biol, La Jolla, CA 92037 USA. RP Tainer, JA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, 1 Cyclotron Rd,MS 6R2100, Berkeley, CA 94720 USA. EM jat@scripps.edu FU National Institute of Health [CA081967, AI22160, GM046312, CA112093, CA117638, GM105404]; NIH/NIA [T32AG000266] FX The authors would like to acknowledge the pioneering work of Carl Woese. We thank Gareth J. Williams for comments and suggestions. Researcher efforts on archaeal systems are supported in part by the National Institute of Health funding from CA081967, AI22160, GM046312, CA112093, CA117638, and GM105404. Ashley J. Pratt was supported by an NIH/NIA T32AG000266 postdoctoral training grant. Research content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. NR 244 TC 3 Z9 3 U1 4 U2 10 PU HINDAWI PUBLISHING CORPORATION PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1472-3646 EI 1472-3654 J9 ARCHAEA JI Archaea PY 2014 AR 206735 DI 10.1155/2014/206735 PG 24 WC Microbiology SC Microbiology GA AC1CX UT WOS:000332232900001 ER PT J AU Zhang, SW Song, YT Wang, ZW Du, SS Ji, X Liu, XF Feng, CL Yang, H Wang, SK Daly, E Kalish, M AF Zhang, S. W. Song, Y. T. Wang, Z. W. Du, S. S. Ji, X. Liu, X. F. Feng, C. L. Yang, H. Wang, S. K. Daly, E. Kalish, M. TI Structural analysis and optimization for ITER upper ELM coil SO FUSION ENGINEERING AND DESIGN LA English DT Article DE ITER ELM coil; Thermal analysis; Static structural analysis; Fatigue structural analysis; Optimization ID DESIGN AB ITER ELM coils are used to mitigate or suppress Edge Localized Modes (ELM), which are located between the vacuum vessel (VV) and shielding blanket modules and subject to high radiation levels, high temperature and high magnetic field. These coils shall have high heat transfer performance to avoid high thermal stress, sufficient strength and excellent fatigue to transport and bear the alternating electromagnetic force due to the combination of the high magnetic field and the AC current in the coil. Therefore these coils should be designed and analyzed to confirm the temperature distribution, strength and fatigue performance in the case of conservative assumption. To verify the design structural feasibility of the upper ELM coil under EM and thermal loads, thermal, static and fatigue structural analysis have been performed in detail using ANSYS. In addition, design optimization has been done to enhance the structural performance of the upper ELM coil. (C) 2013 Elsevier B.V. All rights reserved. C1 [Zhang, S. W.; Song, Y. T.; Wang, Z. W.; Du, S. S.; Ji, X.; Liu, X. F.; Feng, C. L.; Yang, H.; Wang, S. K.] Chinese Acad Sci, Inst Plasma Phys, Shanghai 200031, Peoples R China. [Daly, E.] ITER Org, F-13115 St Paul Les Durance, France. [Kalish, M.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Zhang, SW (reprint author), Chinese Acad Sci, Inst Plasma Phys, Shanghai 200031, Peoples R China. EM zhangsw@ipp.ac.cn NR 10 TC 5 Z9 5 U1 0 U2 8 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0920-3796 EI 1873-7196 J9 FUSION ENG DES JI Fusion Eng. Des. PD JAN PY 2014 VL 89 IS 1 BP 1 EP 5 DI 10.1016/j.fusengdes.2013.10.012 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA AB3AE UT WOS:000331662900001 ER PT J AU Wu, WT Aubry, N Massoudi, M AF Wu, Wei-Tao Aubry, Nadine Massoudi, Mehrdad TI On the coefficients of the interaction forces in a two-phase flow of a fluid infused with particles SO INTERNATIONAL JOURNAL OF NON-LINEAR MECHANICS LA English DT Article DE Mixture theory; Interaction forces; Multiphase flows; Granular materials; Blood flow; Non-linear fluids ID NON-LINEAR DIFFUSION; CONTINUUM-THEORIES; CONSTITUTIVE EQUATIONS; BOUNDARY-CONDITIONS; ISOTROPIC MATERIALS; MULTIPHASE SYSTEMS; GRANULAR-MATERIALS; MIXTURE THEORY; BLOOD-FLOW; MODEL AB In this short paper we study the flow of a mixture of a fluid infused with particles in a channel. We use the classical mixture theory approach whereby constitutive relations are proposed for the stress tensor of each phase. For the interaction forces, the effect of different hindrance functions for the drag force is studied; moreover a generalized form of the expression for the coefficients of the interactions forces, also known as the hindrance functions, is suggested. For studying this two-component system numerically, a three-dimensional CFD solver based on OpenFOAM (R) has been developed. Applying this solver, a specific problem (blood flow) has been studied for which our numerical results and experimental data show good agreement. Published by Elsevier Ltd. C1 [Wu, Wei-Tao] Carnegie Mellon Univ, Dept Mech Engn, Pittsburgh, PA 15213 USA. [Aubry, Nadine] Northeastern Univ, Dept Mech Engn, Boston, MA 02115 USA. [Massoudi, Mehrdad] US DOE, NETL, Pittsburgh, PA 15236 USA. RP Massoudi, M (reprint author), US DOE, NETL, POB 10940, Pittsburgh, PA 15236 USA. EM Mehrdad.Massoudi@NETL.DOE.GOV NR 73 TC 6 Z9 8 U1 0 U2 10 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0020-7462 EI 1878-5638 J9 INT J NONLIN MECH JI Int. J. Non-Linear Mech. PD JAN PY 2014 VL 59 BP 76 EP 82 DI 10.1016/j.ijnonlinmec.2013.11.006 PG 7 WC Mechanics SC Mechanics GA AB3IS UT WOS:000331685100010 ER PT J AU Bugaris, DE Hodges, JP Huq, A Chance, WM Heyden, A Chen, FL zur Loye, HC AF Bugaris, Daniel E. Hodges, Jason P. Huq, Ashfia Chance, W. Michael Heyden, Andreas Chen, Fanglin zur Loye, Hans-Conrad TI Investigation of the high-temperature redox chemistry of Sr2Fe1.5Mo0.5O6-delta via in situ neutron diffraction SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID OXIDE FUEL-CELLS; ANODE MATERIALS; ELECTRODE; PEROVSKITES; TRANSPORT AB Crystallographic structural changes were investigated for Sr2Fe1.5Mo0.5O6-delta, an electrode material for symmetric solid oxide fuel cells. The samples of this material were heated and cooled in wet hydrogen and wet oxygen atmospheres, to simulate the reducing and oxidizing conditions experienced under actual fuel cell operating conditions, and their structures and oxygen contents were determined using in situ powder neutron diffraction. The existence of a reversible tetragonal to cubic phase transition was established to occur between room temperature and 400 degrees C, both on heating and cooling in either oxygen or hydrogen. The oxygen content reaches a low value of 5.50(2) at 850 degrees C in wet hydrogen. Excellent correlations are observed between the oxygen content of the structure and the conductivities reported in the literature. C1 [Bugaris, Daniel E.; Chance, W. Michael; zur Loye, Hans-Conrad] Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA. [Hodges, Jason P.; Huq, Ashfia] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [Heyden, Andreas] Univ S Carolina, Dept Chem Engn, Columbia, SC 29208 USA. [Chen, Fanglin] Univ S Carolina, Dept Mech Engn, Columbia, SC 29208 USA. RP zur Loye, HC (reprint author), Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA. EM zurloye@mailbox.sc.edu RI Chen, Fanglin/K-1039-2012; Huq, Ashfia/J-8772-2013; OI Chen, Fanglin/0000-0001-9942-8872; Huq, Ashfia/0000-0002-8445-9649; Hodges, Jason/0000-0003-3016-4578 FU HeteroFoaM, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences [DE-SC0001061]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; DOE-EPSCoR [DE-FG02-08ER46528] FX This work was supported as part of HeteroFoaM, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Number DE-SC0001061. Portions of this research at the Oak Ridge National Laboratory's SNS were sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Travel to Oak Ridge National Laboratory to carry out this work was supported by a Travel Fellowship from the DOE-EPSCoR Grant to the University of Tennessee, DE-FG02-08ER46528. NR 26 TC 4 Z9 4 U1 1 U2 12 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 PY 2014 VL 2 IS 11 BP 4045 EP 4054 DI 10.1039/c3ta14913g PG 10 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA AB6JG UT WOS:000331893700047 ER PT J AU Sista, P Ghosh, K Martinez, JS Rocha, RC AF Sista, Prakash Ghosh, Koushik Martinez, Jennifer S. Rocha, Reginaldo C. TI Polythiophenes in Biological Applications SO JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY LA English DT Review DE Polythiophenes; Applications; Diagnostics; Therapy; Drug Delivery; Imaging; Implant Devices; Artificial Organs ID HEAD-TO-TAIL; CATALYST-TRANSFER POLYCONDENSATION; CONDUCTING-POLYMER NANOTUBES; CHAIN-GROWTH POLYMERIZATION; ACCEPTOR SEMICONDUCTING POLYMERS; NEURAL MICROELECTRODE ARRAYS; ACTIVATED BIOCIDAL ACTIVITY; FIELD-EFFECT TRANSISTORS; CROSS-COUPLING REACTION; CONTROLLED DRUG-RELEASE AB Polythiophene and its derivatives have shown tremendous potential for interfacing electrically conducting polymers with biological applications. These semiconducting organic polymers are relatively soft, conduct electrons and ions, have low cytotoxicity, and can undergo facile chemical modifications. In addition, the reduction in electrical impedance of electrodes coated with polythiophenes may prove to be invaluable for a stable and permanent connection between devices and biological tissues. This review article focuses on the synthesis and some key applications of polythiophenes in multidisciplinary areas at the interface with biology. These polymers have shown tremendous potential in biological applications such as diagnostics, therapy, drug delivery, imaging, implant devices and artificial organs. C1 [Sista, Prakash; Ghosh, Koushik; Martinez, Jennifer S.; Rocha, Reginaldo C.] Los Alamos Natl Lab, MPA CINT, Los Alamos, NM 87545 USA. RP Sista, P (reprint author), Los Alamos Natl Lab, MPA CINT, POB 1663, Los Alamos, NM 87545 USA. FU Laboratory Directed Research Development Program at LANL FX Support from the Laboratory Directed Research Development Program at LANL (including a Director's postdoctoral fellowship for Koushik Ghosh) is gratefully acknowledged. NR 271 TC 13 Z9 13 U1 13 U2 95 PU AMER SCIENTIFIC PUBLISHERS PI VALENCIA PA 26650 THE OLD RD, STE 208, VALENCIA, CA 91381-0751 USA SN 1533-4880 EI 1533-4899 J9 J NANOSCI NANOTECHNO JI J. Nanosci. Nanotechnol. PD JAN PY 2014 VL 14 IS 1 BP 250 EP 272 DI 10.1166/jnn.2014.9111 PG 23 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA AB5BM UT WOS:000331803900014 PM 24730262 ER PT J AU Ramanathan, M Hong, KL Ji, QM Yonamine, Y Hill, JP Ariga, K AF Ramanathan, Muruganathan Hong, Kunlun Ji, Qingmin Yonamine, Yusuke Hill, Jonathan P. Ariga, Katsuhiko TI Nanoarchitectonics of Molecular Aggregates: Science and Technology SO JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY LA English DT Review DE Aggregates; Nanoarchitectonics; Electronic; Interface; Polymer; Dye ID TRANSMISSION ELECTRON-MICROSCOPY; TO-TUBULE TRANSFORMATION; SENSITIZED SOLAR-CELLS; CYANINE DYE; GEMINI AMPHIPHILES; BIOLOGICAL APPLICATIONS; HIERARCHICAL STRUCTURE; TIO2 NANOSTRUCTURES; OPTICAL-PROPERTIES; NANOPOROUS CARBON AB The field of making, studying and using molecular aggregates, in which the individual molecules (monomers) are arranged in a regular fashion, has come a long way. Taking control over the aggregation of small molecules and polymers in bulk, on surfaces and at interfaces pose a considerable challenge for their utilization in modern high tech applications. In this review, we provide a detailed insight into recent trends in molecular aggregates from the perspectives of nanoarchitectonics. C1 [Ramanathan, Muruganathan; Hong, Kunlun] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Ji, Qingmin; Yonamine, Yusuke; Hill, Jonathan P.; Ariga, Katsuhiko] Natl Inst Mat Sci, World Premier Int WPI Res Ctr Mat Nanoarchitecton, Tsukuba, Ibaraki 3050044, Japan. [Yonamine, Yusuke; Hill, Jonathan P.; Ariga, Katsuhiko] Japan Sci & Technol Agcy JST, CREST, Chiyoda Ku, Tokyo 1020076, Japan. RP Ramanathan, M (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RI ARIGA, Katsuhiko/H-2695-2011; Hong, Kunlun/E-9787-2015; OI Hong, Kunlun/0000-0002-2852-5111; Hill, Jonathan/0000-0002-4229-5842 FU Oak Ridge National Laboratory; Scientific User Facilities Division; Office of Basic Energy Sciences; U.S. Department of Energy; World Premier International Research Center Initiative (WPI Initiative); Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; Core Research for Evolutional Science and Technology (CREST) program of Japan Science and Technology Agency (JST), Japan FX This research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. This work was partly supported by World Premier International Research Center Initiative (WPI Initiative), Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan and Core Research for Evolutional Science and Technology (CREST) program of Japan Science and Technology Agency (JST), Japan. NR 127 TC 19 Z9 19 U1 2 U2 45 PU AMER SCIENTIFIC PUBLISHERS PI VALENCIA PA 26650 THE OLD RD, STE 208, VALENCIA, CA 91381-0751 USA SN 1533-4880 EI 1533-4899 J9 J NANOSCI NANOTECHNO JI J. Nanosci. Nanotechnol. PD JAN PY 2014 VL 14 IS 1 BP 390 EP 401 DI 10.1166/jnn.2014.8766 PG 12 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA AB5BM UT WOS:000331803900022 PM 24730270 ER PT J AU Romano, S Cabrini, S Rendina, I Mocella, V AF Romano, Silvia Cabrini, Stefano Rendina, Ivo Mocella, Vito TI Guided resonance in negative index photonic crystals: a new approach SO LIGHT-SCIENCE & APPLICATIONS LA English DT Article DE diffraction gratings; guided mode resonance; negative index; photonic crystals ID WAVE-GUIDES; FILTERS; METAMATERIAL; REFLECTION; RADIATION; LIGHT AB The behavior of a negative refraction photonic crystal slab irradiated with out-of-plane incident beam is an unexplored subject. In such an experimental configuration, guided mode resonance appears in the reflection spectrum. We show that, in this case, the light coupled inside the photonic crystal is backpropagating. A relationship with the negative index properties is established using a new approach in which the guided resonance is recovered by modeling the photonic crystal layer with a simple Lorentz resonator using the Fresnel reflection formula. C1 [Romano, Silvia; Rendina, Ivo; Mocella, Vito] CNR IMM Unita Napoli, I-80131 Naples, Italy. [Cabrini, Stefano] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Mocella, V (reprint author), CNR IMM Unita Napoli, Via P Castellino 111, I-80131 Naples, Italy. EM vito.mocella@cnr.it RI Foundry, Molecular/G-9968-2014; rendina, ivo/F-8266-2013; OI rendina, ivo/0000-0002-3861-373X; Mocella, Vito/0000-0001-8793-0486 FU Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231]; Italian Ministry of University and Research [PON PANDION 01_00375] FX Portions of this work were performed at the Molecular Foundry, Lawrence Berkeley National Laboratory, which is supported by the Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under contract no. DE-AC02-05CH11231. This work was partially supported by the Italian Ministry of University and Research under grants PON PANDION 01_00375. NR 27 TC 9 Z9 9 U1 4 U2 28 PU CHINESE ACAD SCIENCES, CHANGCHUN INST OPTICS FINE MECHANICS AND PHYSICS PI CHANGCHUN PA 3888, DONGNANHU ROAD, CHANGCHUN, 130033, PEOPLES R CHINA SN 2047-7538 J9 LIGHT-SCI APPL JI Light-Sci. Appl. PD JAN PY 2014 VL 3 AR e120 DI 10.1038/lsa.2014.1 PG 5 WC Optics SC Optics GA AB7VG UT WOS:000331998400001 ER PT J AU Lim, H Subedi, S Fullwood, DT Adams, BL Wagoner, RH AF Lim, H. Subedi, S. Fullwood, D. T. Adams, B. L. Wagoner, R. H. TI A Practical Meso-Scale Polycrystal Model to Predict Dislocation Densities and the Hall-Petch Effect SO MATERIALS TRANSACTIONS LA English DT Article DE superdislocation; meso-scale; dislocation density; hall-petch effect; multi-scale model ID ELECTRON BACKSCATTER DIFFRACTION; DEFORMATION; GRAIN AB A practical SuperDislocation Model (SDM) has been developed and implemented to predict dislocation density distributions in a plastically deforming polycrystal and thereby the Hall-Petch effect. The model is composed of two stepwise simulation scales; the first scale is a finite element model of a polycrystal using a novel single-crystal constitutive equation and the second scale redistributes the mobile part of the dislocation density within grains consistent with the plastic strain distribution, and enforces slip transmission criteria at grain boundaries that depend on local grain and boundary properties. In this work, deformation of Fe-3% Si tensile specimen is simulated using SDM to compare dislocation densities obtained from the high-resolution electron backscatter diffraction (HR-EBSD). The model accurately predicts the measured dislocation density at 10% deformation. In addition, size-dependent simulations show that the model qualitatively predicts Hall-Petch slope as well as the grain boundary strength of Fe-3% Si. C1 [Lim, H.] Sandia Natl Labs, Computat Mat & Data Sci Dept, Albuquerque, NM 87185 USA. [Subedi, S.; Fullwood, D. T.; Adams, B. L.] Brigham Young Univ, Dept Mech Engn, Provo, UT 84601 USA. [Wagoner, R. H.] Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA. RP Wagoner, RH (reprint author), Ohio State Univ, Dept Mat Sci & Engn, 2041 Coll Rd, Columbus, OH 43210 USA. EM wagoner.2@osu.edu FU National Science Foundation (MDR) [0936340]; U.S. Department of Energys National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the National Science Foundation (MDR-Award #0936340). The authors would also like to thank Jihoon Kim and Myoung-Gyu Lee for many helpful discussions.; 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 Energys National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 24 TC 5 Z9 5 U1 4 U2 13 PU JAPAN INST METALS PI SENDAI PA 1-14-32, ICHIBANCHO, AOBA-KU, SENDAI, 980-8544, JAPAN SN 1345-9678 EI 1347-5320 J9 MATER TRANS JI Mater. Trans. PD JAN PY 2014 VL 55 IS 1 BP 35 EP 38 DI 10.2320/matertrans.MA201305 PG 4 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AB5UW UT WOS:000331855200007 ER PT J AU Lv, WQ He, WD Wang, XN Niu, YH Cao, HQ Dickerson, JH Wang, ZG AF Lv, Weiqiang He, Weidong Wang, Xiaoning Niu, Yinghua Cao, Huanqi Dickerson, James H. Wang, Zhiguo TI Understanding the oriented-attachment growth of nanocrystals from an energy point of view: a review SO NANOSCALE LA English DT Review ID HIERARCHICAL HOLLOW MICROSPHERES; LIGHT PHOTOCATALYTIC ACTIVITY; TEMPLATE-FREE FABRICATION; CRYSTAL-GROWTH; HYDROTHERMAL SYNTHESIS; VISIBLE-LIGHT; ZNO NANOCRYSTALS; NANOROD GROWTH; PBSE NANORODS; MECHANISM AB Since Penn et al. first discovered the oriented attachment growth of crystals, the oriented attachment mechanism has now become a major research focus in the crystal field, and extensive efforts have been carried out over the past decade to systematically investigate the growth mechanism and the statistical kinetic models. However, most of the work mainly focuses on the experimental results on the oriented attachment growth. In contrast to the previous reviews, our review provides an overview of the recent theoretical advances in oriented attachment kinetics combined with experimental evidences. After a brief introduction to the van der Waals interaction and Coulombic interaction in a colloidal system, the correlation between the kinetic models of oriented attachment growth and the interactions is then our focus. The impact of in situ experimental observation techniques on the study of oriented attachment growth is examined with insightful examples. In addition, the advances in theoretical simulations mainly investigating the thermodynamic origin of these interactions at the atomic level are reviewed. This review seeks to understand the oriented attachment crystal growth from a kinetic point of view and provide a quantitative methodology to rationally design an oriented attachment system with pre-evaluated crystal growth parameters. C1 [Lv, Weiqiang; He, Weidong; Wang, Xiaoning; Cao, Huanqi] Univ Elect Sci & Technol China, Sch Energy Sci & Engn, Chengdu 611731, Peoples R China. [Lv, Weiqiang] Hong Kong Univ Sci & Technol, Dept Chem, Hong Kong, Hong Kong, Peoples R China. [He, Weidong] Vanderbilt Univ, Interdisciplinary Program Mat Sci, Nashville, TN 37234 USA. [He, Weidong] Vanderbilt Univ, Vanderbilt Inst Nanoscale Sci & Engn, Nashville, TN 37234 USA. [Niu, Yinghua] Harbin Inst Technol, Sch Chem Engn, Harbin 150001, Peoples R China. [Dickerson, James H.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Dickerson, James H.] Brown Univ, Dept Phys, Providence, RI 02912 USA. [Wang, Zhiguo] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China. RP He, WD (reprint author), Univ Elect Sci & Technol China, Sch Energy Sci & Engn, Chengdu 611731, Peoples R China. EM weidong.he@uestc.edu.cn RI Wang, Zhiguo/B-7132-2009; Dickerson, James/F-7950-2013 OI Dickerson, James/0000-0001-9636-6303 NR 97 TC 46 Z9 46 U1 10 U2 153 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2014 VL 6 IS 5 BP 2531 EP 2547 DI 10.1039/c3nr04717b PG 17 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA AB9PK UT WOS:000332127200003 PM 24481078 ER PT J AU Xiao, XY Beechem, T Wheeler, DR Burckel, DB Polsky, R AF Xiao, Xiaoyin Beechem, Thomas Wheeler, David R. Burckel, D. Bruce Polsky, Ronen TI Lithographically defined porous Ni-carbon nanocomposite supercapacitors SO NANOSCALE LA English DT Article ID ELECTRODE MATERIALS AB Ni was deposited onto lithographically-defined conductive three dimensional carbon networks to form asymmetric pseudo-capacitive electrodes. A real capacity of above 500 mF cm(-2), or specific capacitance of similar to 2100 F g(-1) near the theoretical value, has been achieved. After a rapid thermal annealing process, amorphous carbon was partially converted into multilayer graphene depending on the annealing temperature and time duration. These annealed Ni-graphene composite structures exhibit enhanced charge transport kinetics relative to un-annealed Ni-carbon scaffolds indicated by a reduction in peak separation from 0.84 V to 0.29 V at a scan rate of 1000 mV s(-1). C1 [Xiao, Xiaoyin; Beechem, Thomas; Wheeler, David R.; Burckel, D. Bruce; Polsky, Ronen] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Burckel, DB (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM dbburck@sandia.gov; rpolsky@sandia.gov FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia is multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. The authors acknowledge the Sandia National Laboratories' Laboratory Directed Research & Development (LDRD). NR 24 TC 4 Z9 4 U1 2 U2 29 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2014 VL 6 IS 5 BP 2629 EP 2633 DI 10.1039/c3nr05751h PG 5 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA AB9PK UT WOS:000332127200018 PM 24317221 ER PT J AU Angus, JR Umansky, MV AF Angus, Justin R. Umansky, Maxim V. TI Modeling of large amplitude plasma blobs in three-dimensions SO PHYSICS OF PLASMAS LA English DT Article ID EDGE; TURBULENCE AB Fluctuations in fusion boundary and similar plasmas often have the form of filamentary structures, or blobs, that convectively propagate radially. This may lead to the degradation of plasma facing components as well as plasma confinement. Theoretical analysis of plasma blobs usually takes advantage of the so-called Boussinesq approximation of the potential vorticity equation, which greatly simplifies the treatment analytically and numerically. This approximation is only strictly justified when the blob density amplitude is small with respect to that of the background plasma. However, this is not the case for typical plasma blobs in the far scrape-off layer region, where the background density is small compared to that of the blob, and results obtained based on the Boussinesq approximation are questionable. In this report, the solution of the full vorticity equation, without the usual Boussinesq approximation, is proposed via a novel numerical approach. The method is used to solve for the evolution of 2D and 3D plasma blobs in a regime where the Boussinesq approximation is not valid. The Boussinesq solution under predicts the cross field transport in 2D. However, in 3D, for parameters typical of current tokamaks, the disparity between the radial cross field transport from the Boussinesq approximation and full solution is virtually non-existent due to the effects of the drift wave instability. (C) 2014 AIP Publishing LLC. C1 [Angus, Justin R.] Naval Res Lab, Washington, DC 20375 USA. [Umansky, Maxim V.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Angus, JR (reprint author), Naval Res Lab, 4555 Overlook Ave, Washington, DC 20375 USA. OI Angus, Justin/0000-0003-1474-0002 FU Office of Science of the U.S. Department of Energy [DE-AC52-07NA27344] FX Research used resources of the National Energy Research Scientific Computing Center, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC52-07NA27344. NR 21 TC 11 Z9 11 U1 1 U2 5 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2014 VL 21 IS 1 AR 012514 DI 10.1063/1.4863503 PG 8 WC Physics, Fluids & Plasmas SC Physics GA AB2RA UT WOS:000331638600039 ER PT J AU Baek, SG Shiraiwa, S Parker, RR Bonoli, PT Marmar, ES Wallace, GM Dominguez, A Kramer, GJ Lau, C AF Baek, S. G. Shiraiwa, S. Parker, R. R. Bonoli, P. T. Marmar, E. S. Wallace, G. M. Dominguez, A. Kramer, G. J. Lau, C. TI Detection of lower hybrid waves in the scrape-off layer of tokamak plasmas with microwave backscattering SO PHYSICS OF PLASMAS LA English DT Article ID ALCATOR-C-MOD; DENSITY-FLUCTUATIONS; PARAMETRIC-INSTABILITIES; CO2-LASER SCATTERING; CURRENT DRIVE; REFLECTOMETRY; SENSITIVITY; FREQUENCIES; RESONANCE; LHCD AB Microwave backscattering experiments have been performed on the Alcator C-Mod tokamak in order to investigate the propagation of lower hybrid (LH) waves in reactor-relevant, high-density plasmas. When the line-averaged density is raised above 1 x 10(20) m(-3), lower hybrid current drive efficiency is found to be lower than expected [Wallace et al., Phys. Plasmas 19, 062505 (2012)] and LH power is thought to be dissipated at the plasma edge. Using a single channel (60 GHz) ordinary-mode (O-mode) reflectometer system, we demonstrate radially localized LH wave measurements in the scrape-off layer of high density plasmas ((n) over bar (e) greater than or similar to 0.9 x 10(20) m(-3)). Measured backscattered O-mode power varies depending on the magnetic field line mapping, suggesting the resonance cone propagation of LH waves. Backscattered power is also sensitive to variations in plasma density and the launched parallel refractive index of the LH waves. LH ray-tracing simulations have been carried out to interpret the observed variations. To understand the measured LH waves in regions not magnetically connected to the launcher, two hypotheses are examined. One is the weak single pass absorption and the other is scattering of LH waves by non-linear effects. (C) 2014 AIP Publishing LLC. C1 [Baek, S. G.; Shiraiwa, S.; Parker, R. R.; Bonoli, P. T.; Marmar, E. S.; Wallace, G. M.; Lau, C.] MIT, Plasma Sci & Fus Ctr, Cambridge, MA 02139 USA. [Dominguez, A.; Kramer, G. J.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Baek, SG (reprint author), MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM sgbaek@mit.edu FU U.S. DOE [DE-FC02-99ER54512, DE-AC02-76CH03073] FX This work was supported by the U.S. DOE awards DE-FC02-99ER54512 and DE-AC02-76CH03073. NR 61 TC 6 Z9 6 U1 2 U2 6 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2014 VL 21 IS 1 AR 012506 DI 10.1063/1.4861127 PG 13 WC Physics, Fluids & Plasmas SC Physics GA AB2RA UT WOS:000331638600031 ER PT J AU Bush, IA Thomas, AGR Gartside, L Sarfraz, S Wagenaars, E Green, JS Notley, M Lowe, H Spindloe, C Winstone, T Robinson, APL Clarke, R Ma, T Yabuuchi, T Wei, M Beg, FN Stephens, RB MacPhee, A MacKinnon, AJ Key, MH Nazarov, W Sherlock, M Pasley, J AF Bush, I. A. Thomas, A. G. R. Gartside, L. Sarfraz, S. Wagenaars, E. Green, J. S. Notley, M. Lowe, H. Spindloe, C. Winstone, T. Robinson, A. P. L. Clarke, R. Ma, T. Yabuuchi, T. Wei, M. Beg, F. N. Stephens, R. B. MacPhee, A. MacKinnon, A. J. Key, M. H. Nazarov, W. Sherlock, M. Pasley, J. TI Effect of defocusing on picosecond laser-coupling into gold cones SO PHYSICS OF PLASMAS LA English DT Article ID IGNITION; PLASMA; FUSION; DENSITY; GAIN AB Here, we show that defocusing of the laser in the interaction of a picosecond duration, 1.053 mu m wavelength, high energy pulse with a cone-wire target does not significantly affect the laser energy coupling efficiency, but does result in a drop in the fast electron effective temperature. This may be beneficial for fast ignition, since not only were more electrons with lower energies seen in the experiment but also the lower prepulse intensity will reduce the amount of preplasma present on arrival of the main pulse, reducing the distance the hot electrons have to travel. We used the Vulcan Petawatt Laser at the Rutherford Appleton Laboratory and gold cone targets with approximately 1 mm long, 40 mu m diameter copper wires attached to their tip. Diagnostics included a quartz crystal imager, a pair of highly oriented pyrolytic graphite crystal spectrometers and a calibrated CCD operating in the single photon counting regime, all of which looked at the copper K-alpha emission from the wire. A short pulse optical probe, delayed 400 ps relative to the main pulse was employed to diagnose the extent of plasma expansion around the wire. A ray-tracing code modeled the change in intensity on the interior surface of the cone with laser defocusing-. Using a model for the wire copper K-alpha emission coupled to a hybrid Vlasov-Fokker-Planck code, we ran a series of simulations, holding the total energy in electrons constant whilst varying the electron temperature, which support the experimental conclusions. (C) 2014 AIP Publishing LLC. C1 [Bush, I. A.; Gartside, L.; Sarfraz, S.; Wagenaars, E.; Pasley, J.] Univ York, Dept Phys, York Plasma Inst, York YO10 5DQ, N Yorkshire, England. [Bush, I. A.; Green, J. S.; Notley, M.; Lowe, H.; Spindloe, C.; Winstone, T.; Robinson, A. P. L.; Clarke, R.; Pasley, J.] Rutherford Appleton Lab, Cent Laser Facil, Chilton OX11 0QX, England. [Thomas, A. G. R.] Univ Michigan, Ctr Ultrafast Opt Sci Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. [Ma, T.; Yabuuchi, T.; Wei, M.; Beg, F. N.] Univ Calif San Diego, Dept Mech & Aerosp Engn, La Jolla, CA 92093 USA. [Stephens, R. B.] Gen Atom Co, San Diego, CA 92121 USA. [MacPhee, A.; MacKinnon, A. J.; Key, M. H.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Nazarov, W.] Univ St Andrews, Sch Chem, St Andrews KY16 9AJ, Fife, Scotland. [Sherlock, M.] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England. RP Bush, IA (reprint author), Univ York, Dept Phys, York Plasma Inst, York YO10 5DQ, N Yorkshire, England. EM ian.bush@gmail.com RI Ma, Tammy/F-3133-2013; MacKinnon, Andrew/P-7239-2014; Brennan, Patricia/N-3922-2015; OI Ma, Tammy/0000-0002-6657-9604; MacKinnon, Andrew/0000-0002-4380-2906; Stephens, Richard/0000-0002-7034-6141 FU DTRA [HDTRA1-10-10077] FX This work was supported in part by DTRA under Basic Research Award No. HDTRA1-10-10077. NR 27 TC 1 Z9 1 U1 0 U2 12 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2014 VL 21 IS 1 AR 012702 DI 10.1063/1.4861375 PG 5 WC Physics, Fluids & Plasmas SC Physics GA AB2RA UT WOS:000331638600043 ER PT J AU Dorfman, S Ji, H Yamada, M Yoo, J Lawrence, E Myers, C Tharp, TD AF Dorfman, S. Ji, H. Yamada, M. Yoo, J. Lawrence, E. Myers, C. Tharp, T. D. TI Experimental observation of 3-D, impulsive reconnection events in a laboratory plasma SO PHYSICS OF PLASMAS LA English DT Article ID HYBRID-DRIFT INSTABILITY; MAGNETIC RECONNECTION; KINETIC SIMULATIONS; 3D RECONNECTION; CURRENT SHEET; FIELD; MAGNETOTAIL; SIGNATURES; MECHANISM; DYNAMICS AB Fast, impulsive reconnection is commonly observed in laboratory, space, and astrophysical plasmas. In this work, impulsive, local, 3-D reconnection is identified for the first time in a laboratory current sheet. The two-fluid, impulsive reconnection events observed on the Magnetic Reconnection Experiment (MRX) [Yamada et al., Phys Plasmas 4, 1936 (1997)] cannot be explained by 2-D models and are therefore fundamentally three-dimensional. Several signatures of flux ropes are identified with these events; 3-D high current density regions with O-point structure form during a slow buildup period that precedes a fast disruption of the reconnecting current layer. The observed drop in the reconnection current and spike in the reconnection rate during the disruption are due to ejection of these flux ropes from the layer. Underscoring the 3-D nature of the events, strong out-of-plane gradients in both the density and reconnecting magnetic field are found to play a key role in this process. Electromagnetic fluctuations in the lower hybrid frequency range are observed to peak at the disruption time; however, they are not the key physics responsible for the impulsive phenomena observed. Important features of the disruption dynamics cannot be explained by an anomalous resistivity model. An important discrepancy in the layer width and force balance between the collisionless regime of MRX and kinetic simulations is also revisited. The wider layers observed in MRX may be due to the formation of flux ropes with a wide range of sizes; consistent with this hypothesis, flux rope signatures are observed down to the smallest scales resolved by the diagnostics. Finally, a 3-D two-fluid model is proposed to explain how the observed out-of-plane variation may lead to a localized region of enhanced reconnection that spreads in the direction of the out-of-plane electron flow, ejecting flux ropes from the layer in a 3-D manner. (C) 2014 AIP Publishing LLC. C1 [Dorfman, S.; Ji, H.; Yamada, M.; Yoo, J.; Lawrence, E.; Myers, C.; Tharp, T. D.] Princeton Plasma Phys Lab, Ctr Magnet Self Org, Princeton, NJ 08543 USA. RP Dorfman, S (reprint author), Princeton Plasma Phys Lab, Ctr Magnet Self Org, POB 451, Princeton, NJ 08543 USA. RI Yamada, Masaaki/D-7824-2015; OI Yamada, Masaaki/0000-0003-4996-1649; Myers, Clayton/0000-0003-4539-8406 FU DOE FES Fellowship; NDSEG Fellowship Program; NASA [NNH10AO471]; US DOE [DE-AC02-09CH11466] FX The authors thank W. Daughton and V. Roytershteyn for many insightful discussions and R. Cutler and D. Cylinder for their excellent technical support. S.D. was supported by a DOE FES Fellowship and the NDSEG Fellowship Program. This work was supported in part by the NASA Geospace Science Program grant No. NNH10AO471 and Contract No. DE-AC02-09CH11466 with the US DOE. NR 60 TC 4 Z9 4 U1 1 U2 8 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2014 VL 21 IS 1 AR 012109 DI 10.1063/1.4862039 PG 14 WC Physics, Fluids & Plasmas SC Physics GA AB2RA UT WOS:000331638600014 ER PT J AU Hudson, SR Startsev, E Feibush, E AF Hudson, S. R. Startsev, E. Feibush, E. TI A new class of magnetic confinement device in the shape of a knot SO PHYSICS OF PLASMAS LA English DT Article ID STELLARATORS; DESIGN; HELICITY; PLASMA; AXIS AB We describe a new class of magnetic confinement device, with the magnetic axis in the shape of a knot. We call such devices "knotatrons." An example is given that has a large volume filled with magnetic surfaces, with significant rotational-transform, and with the magnetic field produced entirely by external circular coils. (C) 2014 AIP Publishing LLC. C1 [Hudson, S. R.; Startsev, E.; Feibush, E.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Hudson, SR (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM shudson@pppl.gov RI Hudson, Stuart/H-7186-2013 OI Hudson, Stuart/0000-0003-1530-2733 FU DOE [DE-AC02-09CH11466] FX This work was supported by DOE under grant DE-AC02-09CH11466. We would like to thank Boyd Blackwell, Harry Mynick, and Allen Boozer for informative discussions. NR 31 TC 2 Z9 2 U1 4 U2 10 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2014 VL 21 IS 1 AR 010705 DI 10.1063/1.4863844 PG 4 WC Physics, Fluids & Plasmas SC Physics GA AB2RA UT WOS:000331638600005 ER PT J AU Le, A Egedal, J Ng, J Karimabadi, H Scudder, J Roytershteyn, V Daughton, W Liu, YH AF Le, A. Egedal, J. Ng, J. Karimabadi, H. Scudder, J. Roytershteyn, V. Daughton, W. Liu, Y. -H. TI Current sheets and pressure anisotropy in the reconnection exhaust SO PHYSICS OF PLASMAS LA English DT Article ID SLOW-MODE SHOCKS; MAGNETIC RECONNECTION; HYBRID SIMULATIONS; SOLAR-WIND; MAGNETOTAIL; MAGNETOPAUSE; PLASMA AB A particle-in-cell simulation shows that the exhaust during anti-parallel reconnection in the collisionless regime contains a current sheet extending 100 inertial lengths from the X line. The current sheet is supported by electron pressure anisotropy near the X line and ion anisotropy farther downstream. Field-aligned electron currents flowing outside the magnetic separatrices feed the exhaust current sheet and generate the out-of-plane, or Hall, magnetic field. Existing models based on different mechanisms for each particle species provide good estimates for the levels of pressure anisotropy. The ion anisotropy, which is strong enough to reach the firehose instability threshold, is also important for overall force balance. It reduces the outflow speed of the plasma. (C) 2014 AIP Publishing LLC. C1 [Le, A.; Karimabadi, H.; Roytershteyn, V.] SciberQuest Inc, Del Mar, CA 92014 USA. [Egedal, J.] Univ Wisconsin, Madison, WI 53706 USA. [Ng, J.] Princeton Univ, PPPL, Princeton, NJ 08543 USA. [Scudder, J.] Univ Iowa, Iowa City, IA 52242 USA. [Daughton, W.; Liu, Y. -H.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Le, A (reprint author), SciberQuest Inc, Del Mar, CA 92014 USA. RI Daughton, William/L-9661-2013; OI Roytershteyn, Vadim/0000-0003-1745-7587 FU NASA [NNH11CC65C, NNX10AL11G, NNX13AG08G]; NSF [ATM0802380, OCI 0904734, AGS-1153817]; NASA Heliophysics Theory Program; LDRD program at Los Alamos FX The work of A.L. and H.K.'s was supported by NASA Grant NNH11CC65C. J.E. acknowledges support through NASA Grant NNX10AL11G and NSF Grant Nos. ATM0802380 and OCI 0904734. J.S. acknowledges NSF Grant AGS-1153817 and NASA Grant NNX13AG08G. W.D.'s work was supported by the NASA Heliophysics Theory Program and the LDRD program at Los Alamos. Simulations were performed on Kraken provided by NSF at NICS and on Pleiades provided by NASA's HEC Program. NR 50 TC 20 Z9 20 U1 1 U2 11 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2014 VL 21 IS 1 AR 012103 DI 10.1063/1.4861871 PG 9 WC Physics, Fluids & Plasmas SC Physics GA AB2RA UT WOS:000331638600008 ER PT J AU Sheehan, JP Barnat, EV Weatherford, BR Kaganovich, ID Hershkowitz, N AF Sheehan, J. P. Barnat, E. V. Weatherford, B. R. Kaganovich, I. D. Hershkowitz, N. TI Emissive sheath measurements in the afterglow of a radio frequency plasma SO PHYSICS OF PLASMAS LA English DT Article ID ELECTRON-EMISSION; LANGMUIR PROBE; REFERENCE CELL; TEMPERATURE; SECONDARY; SYSTEM; SPACE; KHZ AB The difference between the plasma potential and the floating potential of a highly emissive planar surface was measured in the afterglow of a radio frequency discharge. A Langmuir probe was used to measure the electron temperature and an emissive probe was used to measure the spatial distribution of the potential using the inflection point in the limit of zero emission technique. Time-resolved measurements were made using the slow-sweep method, a technique for measuring time-resolved current-voltage traces. This was the first time the inflection point in the limit of zero emission was used to make time-resolved measurements. Measurements of the potential profile of the presheath indicate that the potential penetrated approximately 50% farther into the plasma when a surface was emitting electrons. The experiments confirmed a recent kinetic theory of emissive sheaths, demonstrating that late in the afterglow as the plasma electron temperature approached the emitted electron temperature, the emissive sheath potential shrank to zero. However, the difference between the plasma potential and the floating potential of a highly emissive planar surface data appeared to be much less sensitive to the electron temperature ratio than the theory predicts. (C) 2014 AIP Publishing LLC. C1 [Sheehan, J. P.; Hershkowitz, N.] Univ Wisconsin, Madison, WI 53706 USA. [Barnat, E. V.; Weatherford, B. R.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Kaganovich, I. D.] Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. RP Sheehan, JP (reprint author), Univ Wisconsin, Madison, WI 53706 USA. EM sheehanj@umich.edu FU US Department of Energy [DE-FG02-97ER54437]; DOE Office of Fusion Energy Science [DE-SC0001939]; Oak Ridge Associated Universities FX This work was supported by US Department of Energy Grant No. DE-FG02-97ER54437, the DOE Office of Fusion Energy Science Contract No. DE-SC0001939, and the Fusion Energy Sciences Fellowship Program administered by Oak Ridge Institute for Science and Education under a contract between the U.S. Department of Energy and the Oak Ridge Associated Universities. NR 33 TC 3 Z9 3 U1 4 U2 25 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2014 VL 21 IS 1 AR 013510 DI 10.1063/1.4861888 PG 7 WC Physics, Fluids & Plasmas SC Physics GA AB2RA UT WOS:000331638600077 ER PT J AU Wingen, A Schmitz, O Evans, TE Spatschek, KH AF Wingen, A. Schmitz, O. Evans, T. E. Spatschek, K. H. TI Heat flux modeling using ion drift effects in DIII-D H-mode plasmas with resonant magnetic perturbations SO PHYSICS OF PLASMAS LA English DT Article ID DYNAMIC ERGODIC DIVERTOR; EDGE; TRANSPORT; TEXTOR; TOKAMAK; TANGLES AB The heat flux patterns measured in low-collisionality DIII-D H-mode plasmas strongly deviate from simultaneously measured CII emission patterns, used as indicator of particle flux, during applied resonant magnetic perturbations. While the CII emission clearly shows typical striations, which are similar to magnetic footprint patterns obtained from vacuum field line tracing, the heat flux is usually dominated by one large peak at the strike point position. The vacuum approximation, which only considers applied magnetic fields and neglects plasma response and plasma effects, cannot explain the shape of the observed heat flux pattern. One possible explanation is the effect of particle drifts. This is included in the field line equations and the results are discussed with reference to the measurement. Electrons and ions show different drift motions at thermal energy levels in a guiding center approximation. While electrons hardly deviate from the field lines, ions can drift several centimetres away from field line flux surfaces. A model is presented in which an ion heat flux, based on the ion drift motion from various kinetic energies as they contribute to a thermal Maxwellian distribution, is calculated. The simulated heat flux is directly compared to measurements with a varying edge safety factor q(95). This analysis provides evidence for the dominate effect of high-energy ions in carrying heat from the plasma inside the separatrix to the target. High-energy ions are deposited close to the unperturbed strike line, while low-energy ions can travel into the striated magnetic topology. (C) 2014 AIP Publishing LLC. C1 [Wingen, A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Wingen, A.; Spatschek, K. H.] Univ Dusseldorf, Inst Theoret Phys, D-40225 Dusseldorf, Germany. [Schmitz, O.] Forschungszentrum Julich, Inst Energie & Klimaforsch Plasma Phys, D-52428 Julich, Germany. [Evans, T. E.] Gen Atom Co, San Diego, CA 92186 USA. RP Wingen, A (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. OI Wingen, Andreas/0000-0001-8855-1349 FU US Department of Energy [DE-AC05-00OR22725, DE-FC02-04ER54698]; DFG [SP229/1-1] FX This work was supported by the US Department of Energy under DE-AC05-00OR22725 and DE-FC02-04ER54698, as well as the DFG under Project No. SP229/1-1. Discussions with R. Maingi and D. N. Hill are gratefully acknowledged. NR 40 TC 6 Z9 6 U1 2 U2 5 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2014 VL 21 IS 1 AR 012509 DI 10.1063/1.4862034 PG 9 WC Physics, Fluids & Plasmas SC Physics GA AB2RA UT WOS:000331638600034 ER PT J AU Davis, S Marshall, J Richard, D Adler, D Adler, B AF Davis, Sanford Marshall, John Richard, Denis Adler, David Adler, Benjamin TI Scattering properties of lunar dust analogs SO PLANETARY AND SPACE SCIENCE LA English DT Article DE Lunar dust; Mie scattering; Lunar exosphere; Lunar missions; Exospheric dust ID CLOUDS; SIMULANTS; LIGHT AB The Lunar Atmosphere and Dust Environment Explorer (LADEE) spacecraft is designed to characterize the exospheric dust environment using an on-board suite of specialized sensors. The objective of this paper is to present results from scattering experiments using an aqueous suspension of lunar simulants that contains a population of dust grains ranging in size from similar to 0.1 pm to 10 pm. The intensity of scattered light is measured with a commercial version of the ultraviolet-visible spectrometer (UVS) used in the LADEE mission. We show that our data is consistent with the fact that micron-sized particles tend to form agglomerates rather than remaining isolated entities and that certain characteristics of the target particles can be predicted from intensity measurements alone. These results can be used directly to assess general features of the lunar exosphere. Further analysis of particle properties from such remote sensing data will require more refined measurements such as polarization features or other components of the Stokes vector. Published by Elsevier Ltd. C1 [Davis, Sanford; Richard, Denis] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA. [Marshall, John; Adler, David; Adler, Benjamin] SETI Inst, Mountain View, CA 94043 USA. [Richard, Denis] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Davis, S (reprint author), NASA, Ames Res Ctr, Moffett Field, CA 94035 USA. EM sanford.s.davis@mail.nasa.gov FU NASA Ames LASER Grant; NASA "DREAM" Grant from the NASA Lunar Science Institute FX The authors acknowledge support under a NASA Ames LASER Grant and a NASA "DREAM" Grant from the NASA Lunar Science Institute. We also would like to recognize an excellent and thorough review by an unknown referee that significantly enhanced this paper. NR 27 TC 2 Z9 2 U1 1 U2 4 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0032-0633 J9 PLANET SPACE SCI JI Planet Space Sci. PD JAN PY 2014 VL 90 BP 28 EP 36 DI 10.1016/j.pss.2013.11.005 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA AB3HX UT WOS:000331683000003 ER PT J AU Humpula, JF Uppugundla, N Vismeh, R Sousa, L Chundawat, SPS Jones, AD Balan, V Dale, BE Cheh, AM AF Humpula, James F. Uppugundla, Nirmal Vismeh, Ramin Sousa, Leonardo Chundawat, Shishir P. S. Jones, A. Daniel Balan, Venkatesh Dale, Bruce E. Cheh, Albert M. TI Probing the nature of AFEX-pretreated corn stover derived decomposition products that inhibit cellulase activity SO BIORESOURCE TECHNOLOGY LA English DT Article DE AFEX; Ultra-filtration; Fractionation; Cellulase; Inhibition ID TANDEM MASS-SPECTROMETRY; LIGNOCELLULOSIC BIOMASS; ENZYMATIC-HYDROLYSIS; LIQUID-CHROMATOGRAPHY; COMPOSITIONAL ANALYSIS; HEMICELLULOSE; FERMENTATION; ENZYMES; LIGNIN; MS AB Sequential fractionation of AFEX-pretreated corn stover extracts was carried out using ultra-centrifugation, ultra-filtration, and solid phase extraction to isolate various classes of pretreatment products to evaluate their inhibitory effect on cellulases. Ultra-centrifugation removed dark brown precipitates that caused no appreciable enzyme inhibition. Ultra-filtration of ultra-centrifuged AFEX-pretreated corn stover extractives using a 10 kDa molecular weight cutoff (MWCO) membrane removed additional high molecular weight components that accounted for 24-28% of the total observed enzyme inhibition while a 3 kDa MWCO membrane removed 60-65%, suggesting significant inhibition is caused by oligomeric materials. Solid phase extraction (SPE) of AFEX-pretreated corn stover extractives after ultra-centrifugation removed 34-43% of the inhibition; ultra-filtration with a 5 kDa membrane removed 44-56% of the inhibition and when this ultra-filtrate was subjected to SPE a total of 69-70% of the inhibition were removed. Mass spectrometry found several phenolic compounds among the hydrophobic inhibition removed by SPE adsorption. (C) 2013 Published by Elsevier Ltd. C1 [Humpula, James F.; Uppugundla, Nirmal; Sousa, Leonardo; Chundawat, Shishir P. S.; Balan, Venkatesh; Dale, Bruce E.] Michigan State Univ, Biomass Convers Res Lab, Lansing, MI 48824 USA. [Humpula, James F.; Uppugundla, Nirmal; Vismeh, Ramin; Sousa, Leonardo; Chundawat, Shishir P. S.; Jones, A. Daniel; Balan, Venkatesh; Dale, Bruce E.] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr GLBRC, E Lansing, MI 48824 USA. [Vismeh, Ramin; Jones, A. Daniel] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. [Vismeh, Ramin; Jones, A. Daniel] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA. [Chundawat, Shishir P. S.] Univ Wisconsin, Dept Biochem, Madison, WI 53706 USA. [Cheh, Albert M.] Amer Univ, Dept Environm Sci, Washington, DC 20016 USA. RP Cheh, AM (reprint author), Amer Univ, Dept Environm Sci, Washington, DC 20016 USA. EM acheh@american.edu RI da Costa Sousa, Leonardo/A-1536-2016; OI Jones, A. Daniel/0000-0002-7408-6690; Chundawat, Shishir/0000-0003-3677-6735 FU Great Lakes Bioenergy Research Center; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DEFC02-07ER64494] FX This work was funded by Great Lakes Bioenergy Research Center (http://www.greatlakesbioenergy.org/) supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through Cooperative Agreement DEFC02-07ER64494 between the Board of Regents of the University of Wisconsin System and the U.S. Department of Energy. The authors thank Dr. David Culver of the Department of Environmental Science, American University for his help with the statistical analyses used in this manuscript. NR 35 TC 5 Z9 6 U1 3 U2 29 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0960-8524 EI 1873-2976 J9 BIORESOURCE TECHNOL JI Bioresour. Technol. PD JAN PY 2014 VL 152 BP 38 EP 45 DI 10.1016/j.biortech.2013.10.082 PG 8 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA AB0CW UT WOS:000331460400006 PM 24275024 ER PT J AU Im, H Lee, H Park, MS Yang, JW Lee, JW AF Im, HanJin Lee, HanSol Park, Min S. Yang, Ji-Won Lee, Jae W. TI Concurrent extraction and reaction for the production of biodiesel from wet microalgae SO BIORESOURCE TECHNOLOGY LA English DT Article DE Wet microalgae; In situ transesterification; Biodiesel; Simultaneous extraction and; transesterification ID ALGAL BIOMASS; TRANSESTERIFICATION AB This work addresses a reliable in situ transesterification process which integrates lipid extraction from wet microalgae, and its conversion to biodiesel, with a yield higher than 90 wt.%. This process enables single-step production of biodiesel from microalgae by mixing wet microalgal cells with solvent, methanol, and acid catalyst; and then heating them in one pot. The effects of reaction parameters such as reaction temperature, wet cell weight, reaction time, and catalyst volume on the conversion yield are investigated. This simultaneous extraction and transesterification of wet microalgae may enable a significant reduction in energy consumption by eliminating the drying process of algal cells and realize the economic production of biodiesel using wet microalgae. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Im, HanJin; Lee, HanSol; Park, Min S.; Yang, Ji-Won; Lee, Jae W.] Korea Adv Inst Sci & Technol, Dept Chem & Biomol Engn, Taejon 305701, South Korea. [Park, Min S.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. RP Lee, JW (reprint author), Korea Adv Inst Sci & Technol, Dept Chem & Biomol Engn, 291 Daehak Ro, Taejon 305701, South Korea. EM jaewlee@kaist.ac.kr RI Yang, Ji-Won/C-1933-2011 FU Advanced Biomass R&D Center (ABC) as the Global Frontier Project; Ministry of Science, ICT, and Future Planning FX This work was supported by the Advanced Biomass R&D Center (ABC) as the Global Frontier Project funded by the Ministry of Science, ICT, and Future Planning. The authors also appreciate the assistance of the NLP company for providing the N. oceanica used in this study. NR 18 TC 26 Z9 26 U1 3 U2 46 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0960-8524 EI 1873-2976 J9 BIORESOURCE TECHNOL JI Bioresour. Technol. PD JAN PY 2014 VL 152 BP 534 EP 537 DI 10.1016/j.biortech.2013.11.023 PG 4 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA AB0CW UT WOS:000331460400074 PM 24291292 ER PT J AU Tezaur, R Kalashnikova, I Farhat, C AF Tezaur, Radek Kalashnikova, Irina Farhat, Charbel TI The discontinuous enrichment method for medium-frequency Helmholtz problems with a spatially variable wavenumber SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE Acoustics; Discontinuous enrichment method; Helmholtz; High-order methods; Medium frequency regime; Variable wavenumber ID WEAK VARIATIONAL FORMULATION; CONVEX ARTIFICIAL BOUNDARIES; FINITE-ELEMENT-METHOD; ULTRA-WEAK; LAGRANGE MULTIPLIERS; ACOUSTIC SCATTERING; GALERKIN METHOD; UNSTRUCTURED MESHES; COMPLEX RAYS; UNITY METHOD AB Numerical dispersion, or what is often referred to as the pollution effect, presents a challenge to an efficient finite element discretization of the Helmholtz equation in the medium frequency regime. To alleviate this effect and improve the unsatisfactory pre-asymptotic convergence of the classical Galerkin finite element method based on piecewise polynomial basis functions, several discretization methods based on plane wave bases have been proposed. Among them is the discontinuous enrichment method that has been shown to offer superior performance to the classical Galerkin finite element method for a number of constant wavenumber Helmholtz problems and has also outperformed two representative methods that use plane waves the partition of unity and the ultra-weak variation formulation methods. In this paper, the discontinuous enrichment method is extended to the variable wavenumber Helmholtz equation. To this effect, the concept of enrichment functions based on free-space solutions of the homogeneous form of the governing differential equation is enlarged to include free-space solutions of approximations of this equation obtained in this case by successive Taylor series expansions of the wavenumber around a reference point. This leads to plane wave enrichment functions based on the piece-wise constant approximation of the wavenumber, and to Airy wave enrichment functions. Several elements based on these enrichment functions are constructed and evaluated on benchmark problems modeling sound-hard scattering by a disk submerged in an acoustic fluid where the speed of sound varies in space. All these elements are shown to outperform by a substantial margin their continuous polynomial counterparts. (C) 2013 Elsevier B.V. All rights reserved. C1 [Tezaur, Radek; Farhat, Charbel] Stanford Univ, Dept Aeronaut & Astronaut, Stanford, CA 94305 USA. [Kalashnikova, Irina] Sandia Natl Labs, Numer Anal & Applicat Dept, Albuquerque, NM 87185 USA. RP Tezaur, R (reprint author), Stanford Univ, Dept Aeronaut & Astronaut, Stanford, CA 94305 USA. EM rtezaur@stanford.edu FU Office of Naval Research [N00014-05-1-0204-1] FX Radek Tezaur and Charbel Farhat acknowledge the support by the Office of Naval Research under Grant N00014-05-1-0204-1. NR 38 TC 7 Z9 7 U1 4 U2 13 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0045-7825 EI 1879-2138 J9 COMPUT METHOD APPL M JI Comput. Meth. Appl. Mech. Eng. PD JAN 1 PY 2014 VL 268 BP 126 EP 140 DI 10.1016/j.cma.2013.08.017 PG 15 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA AA8LW UT WOS:000331348000007 ER PT J AU Annavarapu, C Hautefeuille, M Dolbow, JE AF Annavarapu, Chandrasekhar Hautefeuille, Martin Dolbow, John E. TI A Nitsche stabilized finite element method for frictional sliding on embedded interfaces. Part I: Single interface SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE Frictional contact; Embedded interfaces; Nitsche; X-FEM; G-FEM ID DIRICHLET BOUNDARY-CONDITIONS; CONTACT PROBLEMS; X-FEM; CRACK-PROPAGATION; LARGE-DEFORMATION; FORMULATION; CONSTRAINTS; IMPOSITION; PLASTICITY; ALGORITHM AB We investigate a finite element method for frictional sliding along embedded interfaces within a weighted Nitsche framework. For such problems, the proposed Nitsche stabilized approach combines the attractive features of two traditionally used approaches: viz, penalty methods and augmented Lagrange multiplier methods. In contrast to an augmented Lagrange multiplier method, the proposed approach is primal; this allows us to eliminate an outer augmentation loop as well as additional degrees of freedom. At the same time, in contrast to the penalty method, the proposed method is variationally consistent; this results in a stronger enforcement of the non-interpenetrability constraint. The method parameter arising in the proposed stabilized formulation is defined analytically, for lower order elements, through numerical analysis. This provides the proposed approach with greater robustness over both traditional penalty and augmented Lagrangian frameworks. Through this analytical estimate, we also demonstrate that the proposed choice of weights, in the weighted Nitsche framework, is indeed the optimal one. We validate the proposed approach through several benchmark numerical experiments. (C) 2013 Elsevier B.V. All rights reserved. C1 [Annavarapu, Chandrasekhar] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94550 USA. [Hautefeuille, Martin] MIT, Dept Aeronaut & Astronaut, Cambridge, MA 02139 USA. [Dolbow, John E.] Duke Univ, Dept Civil & Environm Engn, Durham, NC 27708 USA. RP Annavarapu, C (reprint author), Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, 7000 East Ave,L-286, Livermore, CA 94550 USA. EM annavarapusr1@llnl.gov RI Hautefeuille, Martin/F-3289-2010; Annavarapu, Chandrasekhar/Q-6512-2016 OI Hautefeuille, Martin/0000-0003-2630-2958; Annavarapu, Chandrasekhar/0000-0003-3608-0500 NR 46 TC 10 Z9 10 U1 1 U2 10 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0045-7825 EI 1879-2138 J9 COMPUT METHOD APPL M JI Comput. Meth. Appl. Mech. Eng. PD JAN 1 PY 2014 VL 268 BP 417 EP 436 DI 10.1016/j.cma.2013.09.002 PG 20 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA AA8LW UT WOS:000331348000021 ER PT J AU Branch, B Schei, JL Artyushkova, K Gupta, G Dattelbaum, AM George, JS Petsev, DN AF Branch, Brittany Schei, Jennifer L. Artyushkova, Kateryna Gupta, Gautam Dattelbaum, Andrew M. George, John S. Petsev, Dimiter N. TI 3D Capacitive Sensor Array for Detection of Neural Responses SO ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY LA English DT Article ID MICROELECTRODE ARRAYS; ELECTRICAL-STIMULATION; RETINITIS-PIGMENTOSA; RETINAL PROSTHESIS; ELECTRODE ARRAY; PRIMATE RETINA; ORGANIZATION; MICROSCOPY; INTERFACE; PLATINUM AB Neural degenerative diseases and traumatic injuries affect millions of people worldwide, motivating the development of neural prosthetic interfaces to restore sensory or motor function in affected individuals. Advances in neural sensing and stimulation interface technology will allow a more comprehensive understanding of neural function while leading to the development of hybrid biological-electronic sensor devices for robust, functioning neural prosthetic systems. Current techniques of neural activity sensing and stimulation employ multi-electrode arrays (MEAs) that typically incorporate metal electrodes and measure or apply currents via an electrochemical junction, leading to corrosion and charge transfer across the electrode-tissue interface. High-density neural interface technology will require active circuitry within the implant; the device must withstand corrosion and induce minimal damage at the electrode/tissue interface. The work shown here demonstrates a prototype neural interface device based on capacitive coupling through hafnium oxide encapsulation of a novel 3D device architecture, advancing neural sensing technology toward long-term implantable neural interfaces. (C) 2013 The Electrochemical Society. All rights reserved. C1 [Branch, Brittany; Artyushkova, Kateryna; Petsev, Dimiter N.] Univ New Mexico, Albuquerque, NM 87131 USA. [Branch, Brittany; Artyushkova, Kateryna; Petsev, Dimiter N.] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA. [Branch, Brittany; Gupta, Gautam; Dattelbaum, Andrew M.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Schei, Jennifer L.; George, John S.] Los Alamos Natl Lab, Phys Div, Los Alamos, NM USA. RP Branch, B (reprint author), Univ New Mexico, Albuquerque, NM 87131 USA. EM jsg@lanl.gov; dimiter@unm.edu RI Artyushkova, Kateryna/B-4709-2008 OI Artyushkova, Kateryna/0000-0002-2611-0422 FU LANL LDRD program; NSF [CBET 0844645]; DOE-BES FX The LANL LDRD program and the NSF CAREER (CBET 0844645) provided funding for this research. This work was performed, in part, at the Center for Integrated Nanotechnologies a DOE-BES funded user facility and in the Physics Division at Los Alamos National Laboratory. The authors thank Dr. S.A. Dayeh for his support during the microfabrication effort. NR 27 TC 1 Z9 1 U1 0 U2 7 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 2162-8769 J9 ECS J SOLID STATE SC JI ECS J. Solid State Sci. Technol. PY 2014 VL 3 IS 2 BP N15 EP N21 DI 10.1149/2.016402jss PG 7 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA AB0MD UT WOS:000331485600003 ER PT J AU Li, ZC Song, GL Song, SZ AF Li, Zaichun Song, Guang-Ling Song, Shizhe TI Effect of bicarbonate on biodegradation behaviour of pure magnesium in a simulated body fluid SO ELECTROCHIMICA ACTA LA English DT Article DE Magnesium; EIS; Biodegradability; Surface film ID AZ31 MG ALLOY; CORROSION BEHAVIOR; PHYSIOLOGICAL ENVIRONMENT; APATITE FORMATION; BIOACTIVE GLASS; HANKS SOLUTION; IN-VITRO; ELECTROCHEMICAL CORROSION; DEGRADATION BEHAVIOR; ORTHOPEDIC IMPLANTS AB The effect of bicarbonate on biodegradation of pure magnesium in a simulated body fluid is investigated by means of X-ray diffraction, X-ray photoelectron spectroscopy, polarization curve and electrochemical impedance spectroscopy. The results show that magnesium biodegrades rapidly and non-uniformly during 27 h of immersion in four simulated body fluid solutions containing different concentrations of bicarbonate. The biodegradation rate first decreases and then increases with time. A small amount of bicarbonate in simulated body fluid has an inhibition effect on the Mg dissolution, while an overdose of bicarbonate addition activates the magnesium surface in the simulated body fluid. The interesting phenomena can be interpreted by a surface film model involving precipitation of calcium carbonate and further ionization of bicarbonate in the simulated body fluids, incorporation of calcium, carbonate and phosphate compounds in the surface film, and development of chloride-induced pitting corrosion damage on the magnesium with time. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Li, Zaichun; Song, Shizhe] Tianjin Univ, Sch Mat Sci & Engn, Tianjin 300072, Peoples R China. [Song, Guang-Ling] Xiamen Univ, Coll Mat, Xiamen 361005, Fujian, Peoples R China. [Song, Guang-Ling] Univ Queensland, St Lucia, Qld 4072, Australia. RP Song, GL (reprint author), ORNL Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd,POB 2008,MS 6159, Oak Ridge, TN 37830 USA. EM guangling.song@gmail.com RI Song, Guang-Ling/D-9540-2013; Song, Shizhe/G-3987-2011 OI Song, Guang-Ling/0000-0002-9802-6836; NR 72 TC 21 Z9 21 U1 7 U2 28 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 JAN 1 PY 2014 VL 115 BP 56 EP 65 DI 10.1016/j.electacta.2013.10.131 PG 10 WC Electrochemistry SC Electrochemistry GA AA9PB UT WOS:000331424300009 ER PT J AU Dewalque, J Nguyen, ND Colson, P Krins, N Cloots, R Henrist, C AF Dewalque, Jennifer Ngoc Duy Nguyen Colson, Pierre Krins, Natacha Cloots, Rudi Henrist, Catherine TI Stability of templated and nanoparticles dye-sensitized solar cells: photovoltaic and electrochemical investigation of degradation mechanisms at the photoelectrode interface SO ELECTROCHIMICA ACTA LA English DT Article DE Dye sensitized solar cells; Electrochemical impedance spectroscopy; Light soaking; Templated mesoporous films; Thermal stress; UV degradation ID LONG-TERM STABILITY; ELECTRODES AB A key issue in the commercialization of dye-sensitized solar cells is to maintain high efficiency and long lifetime. As reported in the literature, dye-sensitized solar cells are stable under visible light soaking but thermal stress and UV exposure lead to efficiency degradation. However, all the stability studies published so far have been performed on cells whose TiO2 electrodes were prepared by tape casting or screen printing of nanoparticle pastes/inks. The present study concerns cells based on highly porous templated TiO2 electrodes, whose larger surface area could enhance the negative effects of thermal stress, light soaking and UV exposure. The long-term stability of these cells is compared with a classical nanoparticle-based cell using current-voltage measurements (I-V curves) and electrochemical impedance spectroscopy. Due to their higher active interface, templated cells are more sensitive than nanoparticle cells to UV illumination, although this can be easily solved in both cases by the use of a UV filter. The templated cells are as stable as the nanoparticle cells under visible light soaking (UV filtered). However, we showed that templated cells are more stable under thermal stress. Moreover, as evidenced by electrochemical impedance spectroscopy, templated cells show lower transfer resistance, as well as lower recombination resistance compared to nanoparticle cells. The crystallite connectivity promoted by the templating route seems to favor the electron transfers inside the porous layer. Using templated films in dye-sensitized solar cells is therefore really promising because higher conversion efficiencies are reached without promoting cell degradation. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Dewalque, Jennifer; Colson, Pierre; Krins, Natacha; Cloots, Rudi; Henrist, Catherine] Univ Liege, Grp Res Energy & Environm Mat, Lab Inorgan Struct Chem GREENMAT LCIS, B-4000 Liege, Belgium. [Dewalque, Jennifer; Ngoc Duy Nguyen] Univ Liege, B-4000 Liege, Sart Tilman, Belgium. [Krins, Natacha] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Dewalque, J (reprint author), Univ Liege, Allee Chim 3, B-4000 Liege, Sart Tilman, Belgium. EM Jennifer.Dewalque@ulg.ac.be FU Walloon Region under the MINERGIBAT program [PHOTOCEL-0616464/0616465]; Belgian Science Policy under de IAP program [INANOMAT-P6/17] FX Part of this work was supported by the Walloon Region under the MINERGIBAT program (PHOTOCEL-0616464/0616465) and by the Belgian Science Policy under de IAP program (INANOMAT-P6/17). NR 23 TC 4 Z9 4 U1 4 U2 21 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 JAN 1 PY 2014 VL 115 BP 478 EP 486 DI 10.1016/j.electacta.2013.11.009 PG 9 WC Electrochemistry SC Electrochemistry GA AA9PB UT WOS:000331424300064 ER PT J AU Freiderich, JW Wanigasekara, E Sun, XG Meisner, RA Meyer, HM Luo, HM Delmau, LH Dai, S Moyer, BA AF Freiderich, John W. Wanigasekara, Eranda Sun, Xiao-Guang Meisner, Roberta A. Meyer, Harry M., III Luo, Huimin Delmau, Laetitia H. Dai, Sheng Moyer, Bruce A. TI Direct Electrodeposition of UO2 from Uranyl Bis(trifluoromethanesulfonyl)imide Dissolved in 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide Room Temperature Ionic Liquid System SO ELECTROCHIMICA ACTA LA English DT Article DE Uranium Dioxide; Ionic Liquids; Electrodeposition ID MOLTEN-SALT; ELECTROCHEMICAL-BEHAVIOR; 1-BUTYL-3-METHYLIMIDAZOLIUM CHLORIDE; CYCLIC VOLTAMMETRY; ELECTRON-TRANSFER; REDOX MECHANISM; LINEAR SWEEP; URANIUM; COMPLEXES; METALS AB This study demonstrates a direct electrodeposition of UO2 at a Pt cathode from a solution of uranyl bis(trifluoromethanesulfonyl)imide [UO2(NTf2)(2))] in a bulk room-temperature ionic liquid (RTIL), 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide) (EMIM+MTf2-). Cyclic voltammetry (CV) studies revealed two reduction waves corresponding to the conversion of uranium(VI) to uranium(IV), and a mechanism for the overall electroreduction is proposed. A controlled-potential experiment was performed, holding the reduction potential at-1.0V for 24h to obtain a brown-black deposit of UO2 on the Pt cathode. The Faradaic efficiency of the reduction process was determined to be >80%. The UO2 deposit was characterized by powder X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). (C) 2013 Elsevier Ltd. All rights reserved. C1 [Freiderich, John W.; Wanigasekara, Eranda; Sun, Xiao-Guang; Delmau, Laetitia H.; Dai, Sheng; Moyer, Bruce A.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Meisner, Roberta A.; Meyer, Harry M., III] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Luo, Huimin] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. RP Moyer, BA (reprint author), Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. EM moyerba@ornl.gov RI Moyer, Bruce/L-2744-2016; Dai, Sheng/K-8411-2015 OI Moyer, Bruce/0000-0001-7484-6277; Dai, Sheng/0000-0002-8046-3931 FU Fuel Cycle Research and Development Program, Office of Nuclear Energy, U.S. Department of Energy; Office of Basic Energy Sciences, U.S. Department of Energy FX This research was supported by the Fuel Cycle Research and Development Program, Office of Nuclear Energy, U.S. Department of Energy. Authors thank Dr. Gilbert Brown (CSD), Dr. Claudia Rawn (MST), and Shawn Reeves (MST) at ORNL for useful discussions regarding electrochemistry, XRD, and SEM. Authors also gratefully acknowledge the use of ORNL's ShaRE User Facility, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. NR 45 TC 6 Z9 6 U1 6 U2 45 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 JAN 1 PY 2014 VL 115 BP 630 EP 638 DI 10.1016/j.electacta.2013.10.187 PG 9 WC Electrochemistry SC Electrochemistry GA AA9PB UT WOS:000331424300085 ER PT J AU Cardoso, G Stadler, M Bozchalui, MC Sharma, R Marnay, C Barbosa-Povoa, A Ferrao, R AF Cardoso, G. Stadler, M. Bozchalui, M. C. Sharma, R. Marnay, C. Barbosa-Povoa, A. Ferrao, R. TI Optimal investment and scheduling of distributed energy resources with uncertainty in electric vehicle driving schedules SO ENERGY LA English DT Article DE Microgrids; Uncertainty; Electric vehicles; Electric storage; Distributed energy resources ID SYSTEMS; OPTIMIZATION; TECHNOLOGY; MICROGRIDS; MANAGEMENT; OPERATION; GENERATION; CHALLENGES AB The large scale penetration of electric vehicles (EVs) will introduce technical challenges to the distribution grid, but also carries the potential for vehicle-to-grid services. Namely, if available in large enough numbers, EVs can be used as a distributed energy resource (DER) and their presence can influence optimal DER investment and scheduling decisions in microgrids. In this work, a novel EV fleet aggregator model is introduced in a stochastic formulation of DER-CAM [1], an optimization tool used to address DER investment and scheduling problems. This is used to assess the impact of EV interconnections on optimal DER solutions considering uncertainty in EV driving schedules. Optimization results indicate that EVs can have a significant impact on DER investments, particularly if considering short payback periods. Furthermore, results suggest that uncertainty in driving schedules carries little significance to total energy costs, which is corroborated by results obtained using the stochastic formulation of the problem. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Cardoso, G.; Barbosa-Povoa, A.; Ferrao, R.] Univ Tecn Lisboa, Inst Super Tecn, P-1096 Lisbon, Portugal. [Stadler, M.; Marnay, C.] Ernest Orlando Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Bozchalui, M. C.; Sharma, R.] NEC Labs America Inc, Princeton, NJ USA. RP Cardoso, G (reprint author), Univ Tecn Lisboa, Inst Super Tecn, P-1096 Lisbon, Portugal. EM goncalo.cardoso@ist.utl.pt; mstadler@lbl.gov; mohammad@nec-labs.com; ratnesh@sv.nec-labs.com; chrismarnay@lbl.gov; apovoa@mail.ist.utl.pt; ferrao@ist.utl.pt RI Ferrao, Paulo/B-6065-2012; Barbosa-Povoa, Ana/A-8578-2012 OI Ferrao, Paulo/0000-0003-1357-9966; Barbosa-Povoa, Ana/0000-0001-6594-9653 FU Office of Electricity Delivery and Energy Reliability, Distributed Energy Program of the U.S. Department of Energy [DE-AC02-05CH11231]; NEC Laboratories America Inc.; Fundacao para a Ciencia e Tecnologia [SFRH/BD/35147/2007]; MIT-Portugal Program FX The work described in this paper was funded by the Office of Electricity Delivery and Energy Reliability, Distributed Energy Program of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and with support of NEC Laboratories America Inc. Goncalo Cardoso was also funded by Fundacao para a Ciencia e Tecnologia under Grant SFRH/BD/35147/2007 and the MIT-Portugal Program. We also want to thank Professor Dr. Tomas Gomez and Ilan Momber for their very valuable contributions to previous versions of DER-CAM. NR 45 TC 23 Z9 23 U1 2 U2 17 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 JAN 1 PY 2014 VL 64 BP 17 EP 30 DI 10.1016/j.energy.2013.10.092 PG 14 WC Thermodynamics; Energy & Fuels SC Thermodynamics; Energy & Fuels GA AA0VE UT WOS:000330814700003 ER PT J AU Pietzcker, RC Longden, T Chen, WY Fu, S Kriegler, E Kyle, P Luderer, G AF Pietzcker, Robert C. Longden, Thomas Chen, Wenying Fu, Sha Kriegler, Elmar Kyle, Page Luderer, Gunnar TI Long-term transport energy demand and climate policy: Alternative visions on transport decarbonization in energy-economy models SO ENERGY LA English DT Article DE Transportation scenarios; CO2 (Carbon dioxide) emission mitigation; Hydrogen; Energy-economy modeling; BEVs (Battery electric vehicles); Mobility demand reduction ID PASSENGER TRANSPORT; VEHICLE TECHNOLOGY; MARKAL MODEL; CARBON; EMISSIONS; TRAVEL; CHOICES; SYSTEM; CHINA; FUEL AB Decarbonizing transport will be necessary to limit global warming below 2 degrees C. Due to persistent reliance on fossil fuels, it is posited that transport is more difficult to decarbonize than other sectors. To test this hypothesis, we compare long-term transport energy demand and emission projections for China, USA and the world from five large-scale energy-economy models. We diagnose the model's characteristics by subjecting them to three climate policies. We systematically analyze mitigation levers along the chain of causality from mobility to emissions, finding that some models lack relevant mitigation options. We partially confirm that transport is less reactive to a given carbon tax than the non-transport sectors: in the first half of the century, transport mitigation is delayed by 10-30 years compared to non-transport mitigation. At high carbon prices towards the end of the century, however, the three global models achieve deep transport emission reductions by >90% through the use of advanced vehicle technologies and low-carbon primary energy; especially biomass with CCS (carbon capture and sequestration) plays a crucial role. The extent to which earlier mitigation is possible strongly depends on implemented technologies and model structure. Compared to the global models, the two partial-equilibrium models are less flexible in their reaction to climate policies. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Pietzcker, Robert C.; Kriegler, Elmar; Luderer, Gunnar] Potsdam Inst Climate Impact Res, D-14412 Potsdam, Germany. [Longden, Thomas] Fdn Eni Enrico Mattei, I-20123 Milan, Lombardy, Italy. [Longden, Thomas] Ctr Euromediterraneo Cambiamenti Climatici, I-20123 Milan, Lombardy, Italy. [Chen, Wenying] Tsinghua Univ, Inst Energy Environm & Econ, Beijing 100084, Peoples R China. [Fu, Sha] Natl Ctr Climate Change Strategy & Int Cooperat N, Beijing 100038, Peoples R China. [Kyle, Page] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. RP Pietzcker, RC (reprint author), Potsdam Inst Climate Impact Res, POB 60 12 03, D-14412 Potsdam, Germany. EM pietzcker@pik-potsdam.de RI Luderer, Gunnar/G-2967-2012; Longden, Thomas/I-7977-2015; Kriegler, Elmar/I-3048-2016; OI Longden, Thomas/0000-0001-7593-659X; Kriegler, Elmar/0000-0002-3307-2647; Pietzcker, Robert/0000-0002-9403-6711 FU EuropeAid - project "Climate Policy Outreach" (CPO); Office of Science of the U.S. Department of Energy FX The research leading to these results has received funding from the EuropeAid - project "Climate Policy Outreach" (CPO). Page Kyle would like to acknowledge long-term support for GCAM development from the Integrated Assessment Research Program in the Office of Science of the U.S. Department of Energy. NR 61 TC 25 Z9 25 U1 6 U2 56 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 JAN 1 PY 2014 VL 64 BP 95 EP 108 DI 10.1016/j.energy.2013.08.059 PG 14 WC Thermodynamics; Energy & Fuels SC Thermodynamics; Energy & Fuels GA AA0VE UT WOS:000330814700008 ER PT J AU Samal, D Tan, HY Takamura, Y Siemons, W Verbeeck, J Van Tendeloo, G Arenholz, E Jenkins, CA Rijnders, G Koster, G AF Samal, D. Tan, Haiyan Takamura, Y. Siemons, W. Verbeeck, Jo Van Tendeloo, G. Arenholz, E. Jenkins, C. A. Rijnders, G. Koster, Gertjan TI Direct structural and spectroscopic investigation of ultrathin films of tetragonal CuO: Six-fold coordinated copper SO EPL LA English DT Article ID TRANSITION-METAL MONOXIDES; ELECTRONIC-STRUCTURE; CUPRIC OXIDE; STEM AB Unlike other 3d transition metal monoxides (MnO, FeO, CoO, and NiO), CuO is found in a low-symmetry distorted monoclinic structure rather than the rocksalt structure. We report here of the growth of ultrathin CuO films on SrTiO3 substrates; scanning transmission electron microscopy was used to show the stabilization of a tetragonal rocksalt structure with an elongated c-axis such that c/a similar to 1.34 and the Cu-O-Cu bond angle similar to 180 degrees, pointing to metastable six-fold coordinated Cu. X-ray absorption spectroscopy demonstrates that the hole at the Cu site for the CuO is localized in 3d(x2-y2) orbital unlike the well-studied monoclinic CuO phase. The experimental confirmation of the tetragonal structure of CuO opens up new avenues to explore electronic and magnetic properties of six-fold coordinated Cu. Copyright (C) EPLA, 2014 C1 [Samal, D.; Rijnders, G.; Koster, Gertjan] Univ Twente, MESA Inst Nanotechnol, NL-7500 AE Enschede, Netherlands. [Tan, Haiyan; Verbeeck, Jo; Van Tendeloo, G.] Univ Antwerp, EMAT, B-2020 Antwerp, Belgium. [Takamura, Y.] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Siemons, W.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Arenholz, E.; Jenkins, C. A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Koster, G (reprint author), Univ Twente, MESA Inst Nanotechnol, POB 217, NL-7500 AE Enschede, Netherlands. EM g.koster@utwente.nl RI Tan, Haiyan/G-4426-2015 OI Tan, Haiyan/0000-0002-1407-9587 FU AFOSR project; EOARD project [FA8655-10-1-3077]; European Research Council under the 7th Framework Program (FP7), ERC [246791 - COUNTATOMS, 278510 VORTEX, NMP3-LA-2010-246102 IFOX]; Integrated Infrastructure Initiative [312483-ESTEEM2]; Hercules fund from the Flemish Government; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231]; National Science Foundation [DMR-0747896]; US DOE, Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was carried out with financial support from the AFOSR and EOARD projects (project No.: FA8655-10-1-3077) and also supported by funding from the European Research Council under the 7th Framework Program (FP7), ERC grant No. 246791 - COUNTATOMS, ERC Starting Grant 278510 VORTEX, Grant No. NMP3-LA-2010-246102 IFOX and an Integrated Infrastructure Initiative, reference No. 312483-ESTEEM2. The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. Advanced Light Source is supported by the Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy (DOE) under Contract No. DE-AC02-05CH11231. YT acknowledges support from the National Science Foundation (DMR-0747896). WS was supported by the US DOE, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 27 TC 5 Z9 5 U1 1 U2 17 PU EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY PI MULHOUSE PA 6 RUE DES FRERES LUMIERE, MULHOUSE, 68200, FRANCE SN 0295-5075 EI 1286-4854 J9 EPL-EUROPHYS LETT JI EPL PD JAN PY 2014 VL 105 IS 1 AR 17003 DI 10.1209/0295-5075/105/17003 PG 5 WC Physics, Multidisciplinary SC Physics GA AA6GP UT WOS:000331197100015 ER PT J AU Toulouse, J Cai, L Pattnaik, RK Boatner, LA AF Toulouse, Jean Cai, L. Pattnaik, R. K. Boatner, L. A. TI Multiscale dynamics in relaxor ferroelectrics SO EPL LA English DT Article ID ELECTROMAGNETICALLY INDUCED TRANSPARENCY; HETEROPHASE FLUCTUATIONS; PHASE-TRANSITIONS; SINGLE-CRYSTALS; K1-XLIXTAO3; CONFIGURATION; KTA1-XNBXO3; RELAXATION; RESONANCE; BEHAVIOR AB The multiscale dynamics of complex oxides is illustrated by pairs of mechanical resonances that are excited in the relaxor ferroelectric K1-xLixTaO3 (KLT). These macroscopic resonances are shown to originate in the collective dynamics of piezoelectric polar nanodomains (PNDs) interacting with the surrounding lattice. Their characteristic Fano lineshapes and rapid evolution with temperature reveal the coherent interplay between the piezoelectric oscillations and orientational relaxations of the PNDs at higher temperature and the contribution of heterophase oscillations near the phase transition. A theoretical model is presented, that describes the evolution of the resonances over the entire temperature range. Similar resonances are observed in other relaxors and must therefore be a common characteristics of these systems. Copyright (C) EPLA, 2014 C1 [Toulouse, Jean; Cai, L.; Pattnaik, R. K.] Lehigh Univ, Dept Phys, Bethlehem, PA 18015 USA. [Toulouse, Jean; Cai, L.; Pattnaik, R. K.] Lehigh Univ, Ctr Adv Mat, Bethlehem, PA 18015 USA. [Boatner, L. A.] Oak Ridge Natl Lab, Ctr Radiat Detect Mat & Syst, Oak Ridge, TN USA. RP Toulouse, J (reprint author), Lehigh Univ, Dept Phys, Bldg 16, Bethlehem, PA 18015 USA. RI Boatner, Lynn/I-6428-2013 OI Boatner, Lynn/0000-0002-0235-7594 FU US Department of Energy, Office of Basic Energy Sciences [DE-FG02-06ER46318]; US-DOE-BES [DE-AC05-00OR22725] FX This work was supported in part by a grant from the US Department of Energy, Office of Basic Energy Sciences, DE-FG02-06ER46318. The work at Oak Ridge was also supported by US-DOE-BES under contract DE-AC05-00OR22725. Special thanks go to J. F. SCOTT for pointing out the ZR paper and to J. GUNTON for useful discussions. NR 30 TC 5 Z9 5 U1 1 U2 12 PU EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY PI MULHOUSE PA 6 RUE DES FRERES LUMIERE, MULHOUSE, 68200, FRANCE SN 0295-5075 EI 1286-4854 J9 EPL-EUROPHYS LETT JI EPL PD JAN PY 2014 VL 105 IS 1 AR 17001 DI 10.1209/0295-5075/105/17001 PG 6 WC Physics, Multidisciplinary SC Physics GA AA6GP UT WOS:000331197100013 ER PT J AU Oubeidillah, AA Kao, SC Ashfaq, M Naz, BS Tootle, G AF Oubeidillah, A. A. Kao, S. -C. Ashfaq, M. Naz, B. S. Tootle, G. TI A large-scale, high-resolution hydrological model parameter data set for climate change impact assessment for the conterminous US SO HYDROLOGY AND EARTH SYSTEM SCIENCES LA English DT Article ID COLUMBIA RIVER-BASIN; UNITED-STATES; SPATIAL VARIABILITY; WATER-RESOURCES; MULTISITE CALIBRATION; SOIL-MOISTURE; VIC-2L MODEL; PRECIPITATION; TEMPERATURE; SIMULATION AB To extend geographical coverage, refine spatial resolution, and improve modeling efficiency, a computation and data-intensive effort was conducted to organize a comprehensive hydrologic data set with post-calibrated model parameters for hydro-climate impact assessment. Several key inputs for hydrologic simulation - including meteorologic forcings, soil, land class, vegetation, and elevation - were collected from multiple best-available data sources and organized for 2107 hydrologic subbasins (8-digit hydrologic units, HUC8s) in the conterminous US at refined 1/24 degrees (similar to 4 km) spatial resolution. Using high-performance computing for intensive model calibration, a high-resolution parameter data set was prepared for the macro-scale variable infiltration capacity (VIC) hydrologic model. The VIC simulation was driven by Daymet daily meteorological forcing and was calibrated against US Geological Survey (USGS) WaterWatch monthly runoff observations for each HUC8. The results showed that this new parameter data set may help reasonably simulate runoff at most US HUC8 subbasins. Based on this exhaustive calibration effort, it is now possible to accurately estimate the resources required for further model improvement across the entire conterminous US. We anticipate that through this hydrologic parameter data set, the repeated effort of fundamental data processing can be lessened, so that research efforts can emphasize the more challenging task of assessing climate change impacts. The pre-organized model parameter data set will be provided to interested parties to support further hydro-climate impact assessment. C1 [Oubeidillah, A. A.; Kao, S. -C.; Ashfaq, M.; Naz, B. S.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Tootle, G.] Univ Alabama, Tuscaloosa, AL USA. RP Kao, SC (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM kaos@ornl.gov RI Kao, Shih-Chieh/B-9428-2012; OI Kao, Shih-Chieh/0000-0002-3207-5328; Naz, Bibi/0000-0001-9888-1384 FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; US Department of Energy [DE-AC05-00OR22725] FX This research was funded by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. The US 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 US Government purposes. NR 58 TC 17 Z9 17 U1 1 U2 18 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1027-5606 EI 1607-7938 J9 HYDROL EARTH SYST SC JI Hydrol. Earth Syst. Sci. PY 2014 VL 18 IS 1 BP 67 EP 84 DI 10.5194/hess-18-67-2014 PG 18 WC Geosciences, Multidisciplinary; Water Resources SC Geology; Water Resources GA AA5GE UT WOS:000331123300005 ER PT J AU Cheng, YW Liu, TB Shao, YY Engelhard, MH Liu, J Li, GS AF Cheng, Yingwen Liu, Tianbiao Shao, Yuyan Engelhard, Mark H. Liu, Jun Li, Guosheng TI Electrochemically stable cathode current collectors for rechargeable magnesium batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ELECTROLYTE-SOLUTIONS; REVERSIBLE MAGNESIUM; POLYMER ELECTROLYTES; STAINLESS-STEEL; MG BATTERIES; TUNGSTEN; MO; PERFORMANCE; TECHNOLOGY; MOLYBDENUM AB Rechargeable magnesium (Mg) batteries are attractive energy storage systems that could yield cost-effective energy solutions. Currently, however, no practical cathode current collector that can withstand more than 2.0 V in Mg2+ electrolytes has been identified; this greatly hinders cathode research. Here we identified that molybdenum (Mo) and tungsten (W) are electrochemically stable (>2.8 V) through formation of passive surface layers. The presented results could have a significant impact on the development of high voltage Mg batteries. C1 [Cheng, Yingwen; Liu, Tianbiao; Shao, Yuyan; Liu, Jun; Li, Guosheng] Pacific NW Natl Lab, Energy Proc & Mat Div, Richland, WA 99354 USA. [Engelhard, Mark H.] Pacific NW Natl Lab, Environm & Mol Sci Lab, Richland, WA 99354 USA. RP Li, GS (reprint author), Pacific NW Natl Lab, Energy Proc & Mat Div, Richland, WA 99354 USA. EM jun.liu@pnnl.gov; guosheng.li@pnnl.gov RI Shao, Yuyan/A-9911-2008; Liu, Tianbiao/A-3390-2011; Cheng, Yingwen/B-2202-2012; OI Shao, Yuyan/0000-0001-5735-2670; Cheng, Yingwen/0000-0002-0778-5504; Engelhard, Mark/0000-0002-5543-0812 FU Pacific Northwest National Laboratory-Directed Research and Development Program (LDRD); U.S. Department of Energy (DOE), Office of Basic Energy Science (BES), Division of Materials Sciences and Engineering [KC020105-FWP12152]; Department of Energy's Office of Biological and Environmental Research; Department of Energy [DE-AC05-76RL01830] FX This work is supported by Pacific Northwest National Laboratory-Directed Research and Development Program (LDRD) and the U.S. Department of Energy (DOE), Office of Basic Energy Science (BES), Division of Materials Sciences and Engineering, under Award KC020105-FWP12152. We would like to acknowledge LDRD program for developing the electrolytes and the battery design, BES program for developing the electrode materials. XPS characterizations were performed in the Environmental Molecular Sciences laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL. PNNL is a multiprogram laboratory operated by Battelle Memorial Institute for the Department of Energy under Contract DE-AC05-76RL01830. NR 32 TC 28 Z9 28 U1 7 U2 71 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 PY 2014 VL 2 IS 8 BP 2473 EP 2477 DI 10.1039/c3ta15113a PG 5 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA AA6ZT UT WOS:000331247500004 ER PT J AU Cheng, JL Wang, B Xin, HLL Kim, C Nie, FD Li, XD Yang, GC Huang, H AF Cheng, Jianli Wang, Bin Xin, Huolin L. Kim, Chunjoong Nie, Fude Li, Xiaodong Yang, Guangcheng Huang, Hui TI Conformal coating of TiO2 nanorods on a 3-D CNT scaffold by using a CNT film as a nanoreactor: a free-standing and binder-free Li-ion anode SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ELECTROCHEMICAL ENERGY-STORAGE; REVERSIBLE LITHIUM STORAGE; BATTERY ELECTRODES; HOLLOW NANOSPHERES; ULTRAFAST-CHARGE; CARBON NANOTUBES; ANATASE TIO2; ONE-POT; PERFORMANCE; OXIDE AB A free-standing and binder-free electrode, which consists of a 3-D conductive scaffold and conformal TiO2 nanorods, is synthesized by using an interconnected CNT film as a nanoreactor. Such a conformal 3-D nanostructure can not only provide the electrodes with fast charge transportation and long-term structural integrity, but also eliminate the heavy metal current collector, polymer binder and conductive additive. The conformal CNT-TiO2 anode demonstrates exceptional electrochemical properties with high capacity, high rate capability and excellent cycling stability. It shows a charge capacity of 129 mA h g(-1) after 1000 cycles at 10 C with a low capacity fade of 0.007% per cycle in a half cell. Meanwhile, the CNT-TiO2/LiFePO4 full cell exhibits superior capacity retention with a high Coulombic efficiency of approximately 100% during 400 cycles at 2 C. Such a 3-D conformal nanostructure is promising for application in high-performance energy storage. C1 [Cheng, Jianli; Wang, Bin; Nie, Fude; Li, Xiaodong; Yang, Guangcheng; Huang, Hui] China Acad Engn Phys, New Mat R&D Ctr, Inst Chem Mat, Mianyang 621900, Sichuan, Peoples R China. [Xin, Huolin L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Kim, Chunjoong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Wang, B (reprint author), China Acad Engn Phys, New Mat R&D Ctr, Inst Chem Mat, Mianyang 621900, Sichuan, Peoples R China. EM edward.bwang@gmail.com; huanghui@caep.ac.cn RI cheng, Jianli/K-1496-2014; Xin, Huolin/E-2747-2010; Wang, Bin/F-9677-2012 OI Xin, Huolin/0000-0002-6521-868X; Wang, Bin/0000-0001-7104-4543 FU Startup Foundation of China Academy of Engineering Physics, Institute of Chemical Materials [KJCX201301, KJCX201306]; National High-tech Research and Development Program (863 Program) [2013AA050905]; National Center for Electron Microscopy, Lawrence Berkeley Lab; U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Startup Foundation of China Academy of Engineering Physics, Institute of Chemical Materials (KJCX201301 and KJCX201306) and National High-tech Research and Development Program (863 Program: no. 2013AA050905). The authors thank Mr Xiangyun Song for helpful analysis discussion. The authors acknowledge the support of the National Center for Electron Microscopy, Lawrence Berkeley Lab, which is supported by the U.S. Department of Energy under Contract # DE-AC02-05CH11231. NR 44 TC 26 Z9 26 U1 4 U2 65 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 PY 2014 VL 2 IS 8 BP 2701 EP 2707 DI 10.1039/c3ta14120a PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA AA6ZT UT WOS:000331247500034 ER PT J AU Gallaway, JW Erdonmez, CK Zhong, Z Croft, M Sviridov, LA Sholklapper, TZ Turney, DE Banerjee, S Steingart, DA AF Gallaway, Joshua W. Erdonmez, Can K. Zhong, Zhong Croft, Mark Sviridov, Lev A. Sholklapper, Tal Z. Turney, Damon E. Banerjee, Sanjoy Steingart, Daniel A. TI Real-time materials evolution visualized within intact cycling alkaline batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID MANGANESE-DIOXIDE ELECTRODE; X-RAY-DIFFRACTION; ZINC ELECTRODE; CELLS; MECHANISM; TRANSIENT; SYSTEM; MODEL; ANODE AB The scientific community has focused on the problem of inexpensive, safe, and sustainable large-scale electrical energy storage, which is needed for a number of emerging societal reasons such as stabilizing intermittent renewables-based generation like solar and wind power. The materials used for large-scale storage will need to be low cost, earth-abundant, and safe at the desired scale. The Zn-MnO2 "alkaline" battery chemistry is associated with one-time use, despite being rechargeable. This is due to material irreversibilities that can be triggered in either the anode or cathode. However, as Zn and MnO2 have high energy density and low cost, they are economically attractive even at limited depth of discharge. As received, a standard bobbin-type alkaline cell costs roughly $20 per kW h. The U. S. Department of Energy ARPA-E $100 per kW h cost target for grid storage is thus close to the cost of alkaline consumer primary cells if re-engineered and/or cycled at 5-20% nominal capacity. Herein we use a deeply-penetrating in situ technique to observe ZnO precipitation near the separator in an alkaline cell anode cycled at 5% DOD, which is consistent with cell failures observed at high cycle life. Alkaline cells designed to avoid such causes of cell failure could serve as a low-cost baseload for large-scale storage. C1 [Gallaway, Joshua W.; Sviridov, Lev A.; Sholklapper, Tal Z.; Turney, Damon E.; Banerjee, Sanjoy] CUNY City Coll, Dept Chem Engn, CUNY Energy Inst, New York, NY 10031 USA. [Erdonmez, Can K.] Brookhaven Natl Lab, Energy Storage Grp, Upton, NY 11973 USA. [Zhong, Zhong; Croft, Mark] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. [Croft, Mark] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA. [Steingart, Daniel A.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. [Steingart, Daniel A.] Princeton Univ, Andlinger Ctr Energy & Environm, Princeton, NJ 08544 USA. RP Gallaway, JW (reprint author), CUNY City Coll, Dept Chem Engn, CUNY Energy Inst, Steinman Hall,160 Convent Ave, New York, NY 10031 USA. EM jgallaway@che.ccny.cuny.edu; cerdonmez@bnl.gov; steingart@princeton.edu FU Laboratory Directed Research and Development Program of Brookhaven National Laboratory (LDRD-BNL) [DE-AC02-98CH 10866]; U.S. Department of Energy; Advanced Research Projects Agency - Energy (ARPA-E), U.S. Department of Energy [DE-AR0000150]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This work was supported by the Laboratory Directed Research and Development Program of Brookhaven National Laboratory (LDRD-BNL) under contract no. DE-AC02-98CH 10866 with the U.S. Department of Energy. Zn-MnO2 research at the CUNY Energy Institute was funded in part by the Advanced Research Projects Agency - Energy (ARPA-E), U.S. Department of Energy, under Award Number DE-AR0000150. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-98CH10886. NR 33 TC 15 Z9 15 U1 3 U2 38 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 PY 2014 VL 2 IS 8 BP 2757 EP 2764 DI 10.1039/c3ta15169g PG 8 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA AA6ZT UT WOS:000331247500040 ER PT J AU Ottochian, A Dezanneau, G Gilles, C Raiteri, P Knight, C Gale, JD AF Ottochian, Alistar Dezanneau, Guilhem Gilles, Clement Raiteri, Paolo Knight, Chris Gale, Julian D. TI Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: a reactive molecular dynamics study SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID YTTRIA-STABILIZED ZIRCONIA; OXYGEN-ION TRANSPORT; ACTIVATION-ENERGY; SUPERLATTICES AB Strain has been proposed as a potential tool to increase the oxygen ion conduction in oxides. Here we study by means of molecular dynamics simulations the influence of isotropic and biaxial strain on the proton conductivity of yttrium-doped barium zirconate to examine whether a similar influence occurs for hydrogen diffusion. Compressive isotropic pressure is indeed shown to favour proton diffusion by diminishing the oxygen-oxygen distance without affecting the symmetry. For moderate biaxial strain, a similar effect is observed i.e. a slight increase of proton conductivity occurs under compressive strain. High biaxial compressive/negative strain leads to a decrease in proton diffusion by inducing a symmetry breaking that results in a strong localisation of protons away from the B cations. The results are discussed and compared with previous DFT calculations and experimental results. C1 [Ottochian, Alistar; Dezanneau, Guilhem; Gilles, Clement] Ecole Cent Paris, Lab SPMS, F-92925 Chatenay Malabry, France. [Raiteri, Paolo; Gale, Julian D.] Curtin Univ, Nanochem Res Inst, Dept Chem, Perth, WA 6845, Australia. [Knight, Chris] Argonne Natl Lab, Leadership Comp Facil, Argonne, IL 60439 USA. RP Ottochian, A (reprint author), Ecole Cent Paris, Lab SPMS, Grande Voie Vignes, F-92925 Chatenay Malabry, France. EM alistar.ottochian@ecp.fr; guilhem.dezanneau@ecp.fr; p.raiteri@curtin.edu.au; knight@mcs.anl.gov; j.gale@curtin.edu.au RI Knight, Christopher/E-5570-2013; Raiteri, Paolo/E-1465-2011; Gale, Julian/B-7987-2009; Gilles, Clement/D-8630-2016 OI Raiteri, Paolo/0000-0003-0692-0505; Gale, Julian/0000-0001-9587-9457; Gilles, Clement/0000-0001-7683-996X FU Agence Nationale de la Recherche; GENCI-CCRT/CINES [2012-096468, 2013-096468]; Australian Research Council [DP0986999]; (U.S.) Department of Energy (DOE) [DE-AC02-06CH11357] FX This work has been supported by the Agence Nationale de la Recherche through the projects Surffer and IDEA-MAT. This work was partially performed using HPC resources from GENCI-CCRT/CINES (Grants no. 2012-096468 and no. 2013-096468). PR and JDG thank the Australian Research Council for funding through the Discovery grant DP0986999, as well as iVEC and NCI for providing computing resources. C.K. acknowledges support from the (U.S.) Department of Energy (DOE) under contract no. DE-AC02-06CH11357. NR 20 TC 6 Z9 6 U1 2 U2 35 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 PY 2014 VL 2 IS 9 BP 3127 EP 3133 DI 10.1039/c3ta12800h PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA AA7AE UT WOS:000331248600034 ER PT J AU Iturrondobeitia, A Goni, A Lezama, L Kim, C Doeff, M Cabana, J Rojo, T AF Iturrondobeitia, Amaia Goni, Aintzane Lezama, Luis Kim, Chunjoong Doeff, Marca Cabana, Jordi Rojo, Teofilo TI Modification of the electrochemical activity of LiMn1.95Si0.05O4 spinel via addition of phases with different physico-chemical properties SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID LITHIUM ION BATTERIES; LIMN2O4 CATHODE MATERIAL; PERFORMANCE; STABILITY; SI(IV) AB We report the synthesis of composites based on freeze-dried LiMn1.95Si0.05O4 spinel. In order to improve the active material-electrolyte interface for better cyclability, three different additive materials were chosen: LiMn1.9Ga0.1O4, Al2O3 and Li3PO4. A morphologic examination of the composites demonstrated a good connection of the homogeneous primary particles about 50 nm in diameter and the different additive materials, especially when adding LiMn1.9Ga0.1O4 and Al2O3. The nature of the additives was confirmed by XPS and magnetic measurements. The electrochemical study revealed that LiMn1.9Ga0.1O4 is a suitable complement to LiMn1.95Si0.05O4. Due to the similar transport properties, the concurrence of both differently substituted spinels in the electrode material has a synergistic effect favoring the electrochemical response of the cathode composite. C1 [Iturrondobeitia, Amaia; Goni, Aintzane; Lezama, Luis; Rojo, Teofilo] Univ Pais Vasco UPV EHU, Dept Quim Inorgan, Bilbao 48080, Spain. [Kim, Chunjoong; Cabana, Jordi] Univ Illinois, Dept Chem, Chicago, IL 60607 USA. [Kim, Chunjoong; Doeff, Marca; Cabana, Jordi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Rojo, Teofilo] CIC EnergiGUNE, Minano 01510, Alava, Spain. RP Rojo, T (reprint author), Univ Pais Vasco UPV EHU, Dept Quim Inorgan, POB 644, Bilbao 48080, Spain. EM trojo@cicenergigune.com RI Cabana, Jordi/G-6548-2012; Rojo, Teofilo/B-5197-2015; Lezama, Luis/M-1544-2013; OI Cabana, Jordi/0000-0002-2353-5986; Rojo, Teofilo/0000-0003-2711-8458; Lezama, Luis/0000-0001-6183-2052; Goni, Aintzane/0000-0001-6914-5943 FU Ministerio de Ciencia e Innovacion [MAT2010-19442]; Gobierno Vasco/Eusko Jaurlaritza [IT570-13, ETORTEK CICENERGI-GUNE10, SAIOTEK S-PE12UN140]; Gobierno Vasco/Eusko Jaurlaritza; Office of Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was financially supported by the Ministerio de Ciencia e Innovacion (MAT2010-19442) and the Gobierno Vasco/Eusko Jaurlaritza (IT570-13, ETORTEK CICENERGI-GUNE10, SAIOTEK S-PE12UN140). AI thanks the Gobierno Vasco/Eusko Jaurlaritza for a fellowship. CK, MMD and JC were supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. NR 19 TC 1 Z9 1 U1 0 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 PY 2014 VL 2 IS 9 BP 3216 EP 3222 DI 10.1039/c3ta14793b PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA AA7AE UT WOS:000331248600046 ER PT J AU Leong, K Foster, ME Wong, BM Spoerke, ED Van Gough, D Deaton, JC Allendorf, MD AF Leong, Kirsty Foster, Michael E. Wong, Bryan M. Spoerke, Erik D. Van Gough, Dara Deaton, Joseph C. Allendorf, Mark D. TI Energy and charge transfer by donor-acceptor pairs confined in a metal-organic framework: a spectroscopic and computational investigation SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID HETEROJUNCTION PHOTOVOLTAIC CELLS; SOLAR-CELLS; ISORETICULAR MOFS; CARBON-DIOXIDE; THIN-FILMS; PORE-SIZE; EFFICIENT; MOLECULES; DESIGN; BAND AB Molecular organization of donor-acceptor pairs within a metal-organic framework (MOF) offers a new approach to improving energy and charge transfer at donor-acceptor interfaces. Here, the photo-physical effects of infiltrating MOF-177 (ZnO4(BTB)(2); BTB = 1,3,5-benzenetribenzoate) with alpha,omega-dihexylsexithiophene (DH6T) and [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM), representing well-established polymeric and molecular materials used in organic photovoltaics, were probed using UV-visible absorption and luminescence spectroscopies combined with first-principles electronic structure calculations. The energetics of guest molecule infiltration were determined by constructing potential energy curves from self-consistent charge density-functional tight-binding (SCC-DFTB) calculations. These reveal that infiltration is energetically favored and that DH6T and PCBM are strongly bound to MOF-177 by 55 kcal mol(-1) and 57 kcal mol(-1), respectively. Solution-phase infiltration with PCBM achieved a 22 wt% loading, comparable to those in bulk heterojunction solar cells, but without evidence of phase segregation. DH6T loadings were very light (maximum of similar to 1 molecule per 11 unit cells), but this was sufficient to produce significant quenching of the MOF-177 photoluminescence (PL). The coincident appearance of DH6T PL demonstrates that efficient Forster resonance energy transfer (FRET) from the MOF-177 linkers to DH6T occurs. These results show that the MOF is a multifunctional host that not only confines and stabilizes guest molecules, but also plays an active role, serving as a photon antenna that harvests light not efficiently absorbed by a donor molecule (DH6T in this case) and transferring it to guest acceptor molecules. Finally, time-dependent density functional theory (TDDFT) predicts the existence of linker-to-PCBM charge transfer states, suggesting that photoconductivity might be achievable in an appropriately designed guest@MOF system. C1 [Leong, Kirsty; Foster, Michael E.; Allendorf, Mark D.] Sandia Natl Labs, Livermore, CA 94551 USA. [Wong, Bryan M.] Drexel Univ, Dept Chem, Philadelphia, PA 19104 USA. [Wong, Bryan M.] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Spoerke, Erik D.; Van Gough, Dara] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Deaton, Joseph C.] N Carolina State Univ, Dept Chem, Raleigh, NC 27965 USA. RP Allendorf, MD (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM mdallen@sandia.gov RI Wong, Bryan/B-1663-2009; Foundry, Molecular/G-9968-2014 OI Wong, Bryan/0000-0002-3477-8043; FU U.S. Department of Energy Office of Energy Efficiency and Renewable Energy SunShot Program [DE-FOA-0000387-1923]; Sandia National Laboratories' Laboratory Directed Research and Development (LDRD) Program; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy SunShot Program under award number DE-FOA-0000387-1923 and Sandia National Laboratories' Laboratory Directed Research and Development (LDRD) Program. SEM imaging was performed at the Molecular Foundry, Lawrence Berkeley National Laboratory, supported by the Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. The authors are grateful to Prof. Jeffrey Long and Brian Weirs (UC Berkeley Dept. of Chemistry) for the use of their UV-vis/diffuse reflectance instrument. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 43 TC 27 Z9 27 U1 17 U2 123 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 PY 2014 VL 2 IS 10 BP 3389 EP 3398 DI 10.1039/c3ta14328g PG 10 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA AA7AQ UT WOS:000331249900016 ER PT J AU Liu, TB Shao, YY Li, GS Gu, M Hu, JZ Xu, SC Nie, ZM Chen, XL Wang, CM Liu, J AF Liu, Tianbiao Shao, Yuyan Li, Guosheng Gu, Meng Hu, Jianzhi Xu, Suochang Nie, Zimin Chen, Xilin Wang, Chongmin Liu, Jun TI A facile approach using MgCl2 to formulate high performance Mg2+ electrolytes for rechargeable Mg batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID MAGNESIUM BATTERIES; STRUCTURAL-ANALYSIS; GRIGNARD-REAGENT; ELECTROCHEMISTRY; TETRAHYDROFURAN; SPECTROSCOPY; COMPLEXES; CHLORIDES; STORAGE AB Rechargeable Mg batteries have been regarded as a viable battery technology for grid scale energy storage and transportation applications. However, the limited performance of Mg2+ electrolytes has been a primary technical hurdle to develop high energy density rechargeable Mg batteries. In this study, MgCl2 is demonstrated as a non-nucleophilic and cheap Mg2+ source in combination with Al Lewis acids (AlCl3, AlPh3 and AlEtCl2) to formulate a series of Mg2+ electrolytes, representing the simplest method to prepare Mg2+ conductive electrolytes (no precursor synthesis, free of recrystallization and giving quantitative yield). These electrolytes are characterized by high oxidation stability (up to 3.4 V vs. Mg), improved electrophile compatibility and electrochemical reversibility (up to 100% coulombic efficiency). Three electrolyte systems (MgCl2-AlCl3, MgCl2-AlPh3, and MgCl2-AlEtCl2) were fully characterized by multinuclear NMR (H-1, Al-27{H-1} and Mg-25{H-1}) spectroscopies and electrochemical analysis. Single crystal X-ray diffraction and NMR studies consistently established molecular structures of the three electrolytes sharing a common Mg2+-dimer mono-cation, [(mu-Cl)(3)Mg-2(THF)(6)](+), along with an anion (AlCl4-, AlPh3Cl- and AlEtCl3- respectively). Clean and dendrite free Mg bulk plating and viable battery performance were validated through representative studies using the MgCl2-AlEtCl2 electrolyte. The reaction mechanism of MgCl2 and the Al Lewis acids in THF is discussed to highlight the formation of the electrochemically active [(mu-Cl)(3)Mg-2(THF)(6)](+) dimer mono-cation in these electrolytes and their improved performance compared to reported electrolytes using nucleophilic Mg2+ sources. C1 [Liu, Tianbiao; Shao, Yuyan; Li, Guosheng; Nie, Zimin; Chen, Xilin; Liu, Jun] Pacific NW Natl Lab, Energy & Environm Directorate, Energy Proc & Mat Div, Richland, WA 99352 USA. [Gu, Meng; Hu, Jianzhi; Xu, Suochang; Wang, Chongmin] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Liu, TB (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, Energy Proc & Mat Div, POB 999, Richland, WA 99352 USA. EM Tianbiao.Liu@pnnl.gov; Guosheng.Li@pnnl.gov; Jun.Liu@pnnl.gov RI Shao, Yuyan/A-9911-2008; Liu, Tianbiao/A-3390-2011; Chen, Xilin/A-1409-2012; Hu, Jian Zhi/F-7126-2012; Gu, Meng/B-8258-2013 OI Shao, Yuyan/0000-0001-5735-2670; FU PNNL-Laboratory Directed Research and Development (LDRD) program for developing magnesium battery technology; DOE's Office of Biological and Environmental Research at PNNL FX We thank the DOE's Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, for supporting the discovery and understanding of the new electrolytes and their electrochemistry. We are grateful for the financial support from the PNNL-Laboratory Directed Research and Development (LDRD) program for developing magnesium battery technology. The XRD, EDX SEM and 25Mg NMR data were collected at EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. PNNL is a multiprogram laboratory operated by Battelle Memorial Institute for DOE. We thank Dr Mary Hu and Mr Xuchu Deng for their help on 25Mg NMR. NR 30 TC 49 Z9 49 U1 14 U2 110 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 PY 2014 VL 2 IS 10 BP 3430 EP 3438 DI 10.1039/c3ta14825d PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA AA7AQ UT WOS:000331249900021 ER PT J AU Romano, S De Luca, AC De Tommasi, E Cabrini, S Rendina, I Mocella, V AF Romano, S. De Luca, A. C. De Tommasi, E. Cabrini, S. Rendina, I. Mocella, V. TI Observation of resonant states in negative refractive photonic crystals SO JOURNAL OF THE EUROPEAN OPTICAL SOCIETY-RAPID PUBLICATIONS LA English DT Article DE Negative index; guided mode resonance; surface modes; photonic crystals ID WAVE-GUIDES; SURFACE; RADIATION; NANOPARTICLES; METAMATERIAL; BIOSENSOR; SENSOR AB In this paper, experimental evidences about the resonance phenomena in a negative 2D photonic crystal are shown. Localized plasmon-like modes and guided mode resonances are detected in the reflectivity spectrum of a photonic crystal slab irradiated with out-of-plane incident radiation. The strong confinement of the radiation, in addition to the field enhancement, make photonic crystals a very appealing alternative to plasmonic substrates, avoiding the limits of absorption losses in metals. C1 [Romano, S.; De Tommasi, E.; Rendina, I.; Mocella, V.] Univ Naples Federico II, CNR, IMM, I-80131 Naples, Italy. [De Luca, A. C.] CNR IBP, I-80131 Naples, Italy. [Cabrini, S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Romano, S (reprint author), Univ Naples Federico II, CNR, IMM, Via P Castellino 111, I-80131 Naples, Italy. EM silvia.romano@na.imm.cnr.it RI Foundry, Molecular/G-9968-2014; De Luca, Anna Chiara/B-4730-2012; rendina, ivo/F-8266-2013; OI De Luca, Anna Chiara/0000-0002-3696-8465; rendina, ivo/0000-0002-3861-373X; Mocella, Vito/0000-0001-8793-0486; DE TOMMASI, EDOARDO/0000-0003-2030-4557 FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; AIRC [11454]; FIR project of Italian Ministry of Education, Universities and Research [RBFR12WAPY] FX Portions of this work were performed at the Molecular Foundry, Lawrence Berkeley National Laboratory, which is supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. ACDL was supported by an AIRC Start-up Grant 11454. ACDL and EDT were supported by a FIR project RBFR12WAPY of Italian Ministry of Education, Universities and Research. NR 35 TC 0 Z9 0 U1 2 U2 16 PU EUROPEAN OPTICAL SOC PI HANNOVER PA C/O LASER ZENTRUM HANNOVER, HOLLERITHALLEE 8, HANNOVER, 30419, GERMANY SN 1990-2573 J9 J EUR OPT SOC-RAPID JI J. Eur. Opt. Soc.-Rapid Publ. PY 2014 VL 9 AR 14006 DI 10.2971/jeos.2014.14006 PG 5 WC Optics SC Optics GA AA6GU UT WOS:000331197600003 ER PT J AU Berman, D Erdemir, A Sumant, AV AF Berman, Diana Erdemir, Ali Sumant, Anirudha V. TI Graphene: a new emerging lubricant SO MATERIALS TODAY LA English DT Review ID SLIDING STEEL SURFACES; PYROLYTIC-GRAPHITE; CARBON NANOTUBES; FRICTION; SHEETS; WEAR; DISPERSION; NANOSCALE; OXIDE AB In recent years, reducing friction and wear-related mechanical failures in moving mechanical systems has gained increased attention due to friction's adverse impacts on efficiency, durability, and environmental compatibility. Accordingly, the search continues for novel materials, coatings, and lubricants (both liquid and solid) that can potentially reduce friction and wear. Despite intense R&D efforts on graphene for a myriad of existing and future applications, its tribological potential as a lubricant remains relatively unexplored. In this review, we provide an up-to-date survey of recent tribological studies based on graphene from the nano-scale to macro-scale, in particular, its use as a self-lubricating solid or as an additive for lubricating oils. C1 [Berman, Diana; Sumant, Anirudha V.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Erdemir, Ali] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. RP Sumant, AV (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM sumant@anl.gov FU U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Use of the Center for Nanoscale Materials was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 56 TC 124 Z9 128 U1 45 U2 342 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1369-7021 EI 1873-4103 J9 MATER TODAY JI Mater. Today PD JAN-FEB PY 2014 VL 17 IS 1 BP 31 EP 42 DI 10.1016/j.mattod.2013.12.003 PG 12 WC Materials Science, Multidisciplinary SC Materials Science GA AA7IL UT WOS:000331270900018 ER PT J AU An, K Li, QZ AF An, Ke Li, Qizhen TI Deformation, Damage, and Fracture of Light Metals and Alloys Foreword SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Editorial Material C1 [An, Ke] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Li, Qizhen] Univ Nevada, Dept Chem & Mat Engn, Reno, NV 89557 USA. RP An, K (reprint author), Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. EM kean@ornl.gov; qizhenl@unr.edu RI An, Ke/G-5226-2011 OI An, Ke/0000-0002-6093-429X NR 0 TC 0 Z9 0 U1 0 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2014 VL 45A IS 1 BP 6 EP 6 PG 1 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AA4UQ UT WOS:000331092300002 ER PT J AU Morrow, BM Mccabe, RJ Cerreta, EK Tome, CN AF Morrow, Benjamin M. Mccabe, Rodney J. Cerreta, Ellen K. Tome, Carlos N. TI In-Situ TEM Observation of Twinning and Detwinning During Cyclic Loading in Mg SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID WROUGHT MAGNESIUM ALLOY; DEFORMATION TWINS; SINGLE-CRYSTAL; AZ31B; BEHAVIOR; DISLOCATIONS; GROWTH; ORIGIN; ZK60A; SLIP AB In-situ transmission electron microscopy (TEM) is used to directly observe twin evolution in Mg under tension and compression. Twins grow during tensile loading. Upon load reversal, the first-generation twin detwins by nucleation and growth of a second-generation twin within its volume. This mechanism for detwinning is different from the more traditional mechanism of detwinning by reverse motion of a twin boundary. Reloading in tension causes the second-generation twin to recede, leaving behind residual features. In compression, the second-generation twin re-nucleates in the area of this debris, and grows. Interactions between dislocations and twin boundaries change the character of the observed dislocations. Direct observation of such behavior aids in clearer understanding of the observed microstructures from post-mortem TEM. (C) The Minerals, Metals & Materials Society and ASM International (outside the USA) 2013 C1 [Morrow, Benjamin M.; Mccabe, Rodney J.; Cerreta, Ellen K.; Tome, Carlos N.] Los Alamos Natl Lab, MST Div, Los Alamos, NM 87545 USA. RP Morrow, BM (reprint author), Los Alamos Natl Lab, MST Div, POB 1663, Los Alamos, NM 87545 USA. EM morrow@lanl.gov RI Tome, Carlos/D-5058-2013; OI McCabe, Rodney /0000-0002-6684-7410; Morrow, Benjamin/0000-0003-1925-4302 FU Department of Energy, Basic Energy Science Project [FWP06S CPE401] FX The current study was fully funded by the Department of Energy, Basic Energy Science Project FWP06S CPE401. NR 27 TC 20 Z9 20 U1 4 U2 48 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2014 VL 45A IS 1 BP 36 EP 40 DI 10.1007/s11661-013-1765-0 PG 5 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AA4UQ UT WOS:000331092300006 ER PT J AU Barabash, RI Kostorz, G Fultz, B Liaw, PK AF Barabash, R. I. Kostorz, G. Fultz, B. Liaw, P. K. TI Neutron and X-ray Studies of Advanced Materials VI: Diffraction Centennial and Beyond Foreword SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Editorial Material C1 [Barabash, R. I.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Kostorz, G.] ETH, Dept Phys, CH-8093 Zurich, Switzerland. [Fultz, B.] CALTECH, Pasadena, CA 91125 USA. [Liaw, P. K.] Univ Tennessee, Knoxville, TN 37996 USA. RP Barabash, RI (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM barabashr@ornl.gov NR 0 TC 0 Z9 0 U1 0 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2014 VL 45A IS 1 BP 72 EP 74 PG 3 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AA4UQ UT WOS:000331092300011 ER PT J AU Maser, J Lai, B Buonassisi, T Cai, ZH Chen, S Finney, L Gleber, SC Jacobsen, C Preissner, C Roehrig, C Rose, V Shu, DM Vine, D Vogt, S AF Maser, Joerg Lai, Barry Buonassisi, Tonio Cai, Zhonghou Chen, Si Finney, Lydia Gleber, Sophie-Charlotte Jacobsen, Chris Preissner, Curt Roehrig, Chris Rose, Volker Shu, Deming Vine, David Vogt, Stefan TI A Next-Generation Hard X-Ray Nanoprobe Beamline for In Situ Studies of Energy Materials and Devices SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID EXCITED OPTICAL LUMINESCENCE; CU(IN,GA)SE-2 SOLAR-CELLS; CARRIER DIFFUSION LENGTH; FRESNEL ZONE PLATES; MULTICRYSTALLINE SILICON; METAL IMPURITIES; FLUORESCENCE CHARACTERIZATION; CRYSTALLINE SILICON; TRANSITION-METALS; MICROSCOPY AB The Advanced Photon Source is developing a suite of new X-ray beamlines to study materials and devices across many length scales and under real conditions. One of the flagship beamlines of the APS upgrade is the In Situ Nanoprobe (ISN) beamline, which will provide in situ and operando characterization of advanced energy materials and devices under varying temperatures, gas ambients, and applied fields, at previously unavailable spatial resolution and throughput. Examples of materials systems include inorganic and organic photovoltaic systems, advanced battery systems, fuel cell components, nanoelectronic devices, advanced building materials and other scientifically and technologically relevant systems. To characterize these systems at very high spatial resolution and trace sensitivity, the ISN will use both nanofocusing mirrors and diffractive optics to achieve spots sizes as small as 20 nm. Nanofocusing mirrors in Kirkpatrick-Baez geometry will provide several orders of magnitude increase in photon flux at a spatial resolution of 50 nm. Diffractive optics such as zone plates and/or multilayer Laue lenses will provide a highest spatial resolution of 20 nm. Coherent diffraction methods will be used to study even small specimen features with sub-10 nm relevant length scale. A high-throughput data acquisition system will be employed to significantly increase operations efficiency and usability of the instrument. The ISN will provide full spectroscopy capabilities to study the chemical state of most materials in the periodic table, and enable X-ray fluorescence tomography. In situ electrical characterization will enable operando studies of energy and electronicdevices such as photovoltaic systems and batteries. We describe the optical concept for the ISN beamline, the technical design, and the approach for enabling a broad variety of in situ studies. We furthermore discuss the application of hard X-ray microscopy to study defects in multi-crystalline solar cells, one of the lines of inquiries for which the ISN is being developed. (C) The Minerals, Metals & Materials Society and ASM International 2013 C1 [Maser, Joerg; Lai, Barry; Cai, Zhonghou; Chen, Si; Finney, Lydia; Gleber, Sophie-Charlotte; Jacobsen, Chris; Preissner, Curt; Roehrig, Chris; Rose, Volker; Shu, Deming; Vine, David; Vogt, Stefan] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Buonassisi, Tonio] MIT, Cambridge, MA 02139 USA. RP Maser, J (reprint author), Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. EM maser@anl.gov RI Rose, Volker/B-1103-2008; Jacobsen, Chris/E-2827-2015; Vogt, Stefan/B-9547-2009; Vogt, Stefan/J-7937-2013 OI Rose, Volker/0000-0002-9027-1052; Jacobsen, Chris/0000-0001-8562-0353; Vogt, Stefan/0000-0002-8034-5513; Vogt, Stefan/0000-0002-8034-5513 FU U.S. Department of Energy SunShot Initiative [DE-EE0005314, DE-EE0005329, DE-EE0005948]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX We thank Wenjun Liu for continued productive discussions on nanofocusing mirrors and nanopositioning. We thank Oliver Schmidt for his help in beamline design work, Roger Dejus for preparing tuning curves for the ISN undulator, and Lahsen Assoufid for his suggestions on X-ray mirrors. We furthermore thank our colleagues Seth Darling, Conal Murray, Tijana Rajh, Wilson Chiu, Ken Kemner, Paolo Monteiro, Ellery Ingall, Yong Chu, and Hanfei Yan for their valuable scientific and technical discussions, and their continued engagement in the ISN facility. T. B. acknowledges funding from U.S. Department of Energy SunShot Initiative under Contracts No. DE-EE0005314, DE-EE0005329, and DE-EE0005948. Use of the Advanced Photon Source (APS) at Argonne National Laboratory was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 73 TC 8 Z9 8 U1 6 U2 37 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2014 VL 45A IS 1 BP 85 EP 97 DI 10.1007/s11661-013-1901-x PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AA4UQ UT WOS:000331092300013 ER PT J AU Barabash, RI Barabash, OM Ojima, M Yu, ZZ Inoue, J Nambu, S Koseki, T Xu, RQ Feng, ZL AF Barabash, Rozaliya I. Barabash, Oleg M. Ojima, Mayumi Yu, Zhenzhen Inoue, Junya Nambu, Shoichi Koseki, Toshihiko Xu, Ruqing Feng, Zhili TI Interphase Strain Gradients in Multilayered Steel Composite from Microdiffraction SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID SITU NEUTRON-DIFFRACTION; ELASTIC STRAINS; GRAIN-BOUNDARY; DEFORMATION; INTERFACE; BEHAVIOR; CRYSTALS; COPPER AB Multilayered steel composites consisting of alternating martensite and austenite layers and exhibiting a combination of high strength and ductility were successfully fabricated. To understand the microplasticity mechanisms responsible for such exceptional mechanical behavior, 3D X-ray microscopy with a submicron beam size was employed to probe the stress/strain distribution within the top two layers during incremental tensile loading. The 3D depth-dependent strain gradients were monitored in situ near the martensite/austenite interfaces as a function of the load level. It was observed that the strain gradients redistributed during loading. Specifically, large compressive strains developed in the top martensite layer transverse to the loading direction, while small tensile strains were found across the layer interface into the underneath austenite layer. (C) The Minerals, Metals & Materials Society and ASM International 2013 C1 [Barabash, Rozaliya I.; Yu, Zhenzhen; Feng, Zhili] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Barabash, Oleg M.] Univ Tennessee, Knoxville, TN 37996 USA. [Ojima, Mayumi; Inoue, Junya; Nambu, Shoichi; Koseki, Toshihiko] Univ Tokyo, Bunkyo Ku, Tokyo 1138656, Japan. [Xu, Ruqing] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Barabash, RI (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM barabashr@ornl.gov RI Xu, Ruqing/K-3586-2012; Feng, Zhili/H-9382-2012 OI Xu, Ruqing/0000-0003-1037-0059; Feng, Zhili/0000-0001-6573-7933 FU U.S. Department of Energy (DOE), Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies as part of the Lightweight Materials Program; DOE Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC05-00OR22725]; UT-Battelle, LLC; Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; U.S. DOE Office of Science Basic Energy Sciences FX This research was sponsored by the U.S. Department of Energy (DOE), Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies as part of the Lightweight Materials Program, and by the DOE Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract DE-AC05-00OR22725 with UT-Battelle, LLC, and performed in part at ORNL's Shared Research Equipment (SHaRE) User Facility, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. The work benefited from the use of the Advanced Photon Source, supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors acknowledge Dongxiao Qiao from Oak Ridge National Laboratory and Douglas E. Fielden at the University of Tennessee for their support in the experiments. R. B. was partially supported by U.S. DOE Office of Science Basic Energy Sciences. The authors wish to thank Dr. J. Vitek (ORNL) for reviewing the manuscript. NR 27 TC 4 Z9 4 U1 1 U2 16 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2014 VL 45A IS 1 BP 98 EP 108 DI 10.1007/s11661-013-2100-5 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AA4UQ UT WOS:000331092300014 ER PT J AU Bieler, TR Wang, LY Beaudoin, AJ Kenesei, P Lienert, U AF Bieler, Thomas R. Wang, Leyun Beaudoin, Armand J. Kenesei, Peter Lienert, Ulrich TI In Situ Characterization of Twin Nucleation in Pure Ti Using 3D-XRD SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID X-RAY-DIFFRACTION; GRAIN-BOUNDARY INTERACTIONS; POLYCRYSTALLINE MATERIALS; SLIP TRANSMISSION; INDIVIDUAL GRAINS; STRAIN TENSOR; SINGLE-GRAIN; DEFORMATION; MICROSCOPY; DISLOCATION AB A small tensile specimen of grade 1 commercially pure titanium was deformed to a few percent strain with concurrent synchrotron X-ray diffraction measurements to identify subsurface {10 (1) over bar2} twin nucleation events. This sample was from the same piece of material in which a prior study showed that twin nucleation stimulated by slip transfer across a grain boundary accounted for many instances of twin nucleation. The sample had a strong c-axis texture of about eight times random aligned with the tensile axis. After similar to 1.5 pct tensile strain, three twin nucleation events were observed in grains where the c-axis was nearly parallel to the tensile direction. Far-field 3-D X-ray diffraction data were analyzed to obtain the positional center of mass, the average lattice strain, and stress tensors in each grain and twin. In one case where the parent grain was mostly surrounded by hard grain orientations, the twin system with the highest resolved shear stress (RSS) among the six {10 (1) over bar2} twin variants was activated and the stress in the parent grain decreased after twin nucleation. In two other parent grains with a majority of softer neighboring grain orientations, the observed twins did not occur on the twin system with the highest RSS. Their nucleation could be geometrically attributed to slip transfer from neighboring grains with geometrically favorable < a > basal slip systems, and the stress in the parent grain increased after twin nucleation. In all three twin events, the stress in the twin was 10 to 30 pct lower than the stress in the parent grain, indicating load partitioning between the hard-oriented parent grain and the soft-oriented twin. (C) The Minerals, Metals & Materials Society and ASM International 2013 C1 [Bieler, Thomas R.; Wang, Leyun] Michigan State Univ, E Lansing, MI 48824 USA. [Wang, Leyun] Argonne Natl Lab, Argonne, IL 60439 USA. [Beaudoin, Armand J.] Univ Illinois, Urbana, IL 61801 USA. [Kenesei, Peter] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. [Kenesei, Peter] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Lienert, Ulrich] DESY, Runtgen Angstrom Cluster, D-22607 Hamburg, Germany. RP Bieler, TR (reprint author), Michigan State Univ, E Lansing, MI 48824 USA. EM bieler@egr.msu.edu FU NSF Materials World Network [NSF-DMR-1108211, DMR-0710570]; United States Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; U.S. Department of Energy [DE-AC02-06CH11357]; X-ray Science Division, Argonne National Laboratory FX This work was supported by NSF Materials World Network Grants NSF-DMR-1108211 and DMR-0710570. Use of the APS was supported by the United States Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We appreciate the staff of Beamline 1-ID whose support made this experiment possible, and the assistance of MSU graduate student James Seal in data collection during the experiment. LW is supported under the U.S. Department of Energy contract DE-AC02-06CH11357. AJB received support through the Visiting Scientist program of the X-ray Science Division, Argonne National Laboratory. Technical discussions with Jette Oddershede of Riso, and Jonathan Wright and Andrew Goetz from ESRF were very helpful in troubleshooting our use of FABLE software. Discussions with M. A. Crimp and P. Eisenlohr were helpful in refining the presentation of the data. NR 54 TC 22 Z9 22 U1 4 U2 41 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2014 VL 45A IS 1 BP 109 EP 122 DI 10.1007/s11661-013-2082-3 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AA4UQ UT WOS:000331092300015 ER PT J AU Liaw, PK Wang, GY Gao, MC Mathaudhu, SN AF Liaw, Peter K. Wang, Gongyao Gao, Michael C. Mathaudhu, Suveen N. TI Symposium on High-Entropy Alloys Foreword SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Editorial Material C1 [Liaw, Peter K.; Wang, Gongyao] Univ Tennessee, Knoxville, TN 37996 USA. [Gao, Michael C.] URS Corp, Natl Energy Technol Lab, Albany, OR 97321 USA. [Mathaudhu, Suveen N.] US Army Res Off, Div Mat Sci, Durham, NC USA. RP Liaw, PK (reprint author), Univ Tennessee, Knoxville, TN 37996 USA. EM gwang@utk.edu RI Mathaudhu, Suveen/B-4192-2009 NR 0 TC 2 Z9 2 U1 4 U2 27 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2014 VL 45A IS 1 BP 179 EP 179 PG 1 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AA4UQ UT WOS:000331092300023 ER PT J AU Egami, T Guo, W Rack, PD Nagase, T AF Egami, T. Guo, W. Rack, P. D. Nagase, T. TI Irradiation Resistance of Multicomponent Alloys SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article; Proceedings Paper CT Symposium on High-Entropy Alloys CY MAR 03-07, 2013 CL San Antonio, TX ID INDUCED STRUCTURAL-CHANGE; HIGH-ENTROPY ALLOYS; HF-NB ALLOY; COMPUTER-SIMULATION; METALLIC GLASSES; ATOMIC-STRUCTURE; PHASE; FORMABILITY; CRITERION; DESIGN AB High-entropy alloys (HEAs) are characterized not only by high values of entropy but also by high atomic-level stresses originating from mixing of elements with different atomic sizes. Particle irradiation on solids produces atomic displacements and thermal spikes. The high atomic-level stresses in HEAs facilitate amorphization upon particle irradiation, followed by local melting and re-crystallization due to thermal spikes. We speculate that this process will leave much less defects in HEAs than in conventional alloys. For this reason, they may be excellent candidates as new nuclear materials. We discuss initial results of computer simulation on model binary alloys and an electron microscopy study on Zr-Hf-Nb alloys, which demonstrate extremely high irradiation resistance of these alloys against electron damage to support this speculation. (C) The Minerals, Metals & Materials Society and ASM International 2013 C1 [Egami, T.; Guo, W.; Rack, P. D.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Egami, T.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Egami, T.; Rack, P. D.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Nagase, T.] Osaka Univ, Res Ctr Ultra High Voltage Elect Microscopy, Ibaraki, Osaka 5670047, Japan. [Nagase, T.] Osaka Univ, Grad Sch Engn, Div Mat & Mfg Sci, Suita, Osaka 5650871, Japan. RP Egami, T (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM Egami@utk.edu OI Rack, Philip/0000-0002-9964-3254 FU Department of Energy through the NEUP program [DE-AC07-05ID14517] FX The research at the University of Tennessee was supported in part by the Department of Energy through the NEUP program, DE-AC07-05ID14517. NR 27 TC 15 Z9 15 U1 17 U2 71 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2014 VL 45A IS 1 BP 180 EP 183 DI 10.1007/s11661-013-1994-2 PG 4 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA AA4UQ UT WOS:000331092300024 ER PT J AU Ross, AJ Samushia, L Burden, A Percival, WJ Tojeiro, R Manera, M Beutler, F Brinkmann, J Brownstein, JR Carnero, A da Costa, LAN Eisenstein, DJ Guo, H Ho, S Maia, MAG Montesano, F Muna, D Nichol, RC Nuza, SE Sanchez, AG Schneider, DP Skibba, RA Sobreira, F Streblyanska, A Swanson, MEC Thomas, D Tinker, JL Wake, DA Zehavi, I Zhao, GB AF Ross, Ashley J. Samushia, Lado Burden, Angela Percival, Will J. Tojeiro, Rita Manera, Marc Beutler, Florian Brinkmann, J. Brownstein, Joel R. Carnero, Aurelio da Costa, Luiz A. N. Eisenstein, Daniel J. Guo, Hong Ho, Shirley Maia, Marcio A. G. Montesano, Francesco Muna, Demitri Nichol, Robert C. Nuza, Sebastian E. Sanchez, Ariel G. Schneider, Donald P. Skibba, Ramin A. Sobreira, Flavia Streblyanska, Alina Swanson, Molly E. C. Thomas, Daniel Tinker, Jeremy L. Wake, David A. Zehavi, Idit Zhao, Gong-bo TI The clustering of galaxies in the SDSS-III DR10 Baryon Oscillation Spectroscopic Survey: no detectable colour dependence of distance scale or growth rate measurements SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE cosmology: observations; distance scale; large-scale structure of Universe ID DIGITAL SKY SURVEY; LUMINOUS RED GALAXIES; DARK ENERGY SURVEY; 2-POINT CORRELATION-FUNCTION; POWER-SPECTRUM ANALYSIS; SURVEY IMAGING DATA; DATA RELEASE; ACOUSTIC-OSCILLATIONS; REDSHIFT SURVEY; COSMOLOGICAL IMPLICATIONS AB We study the clustering of galaxies, as a function of their colour, from Data Release Ten (DR10) of the Sloan Digital Sky Survey III (SDSS-III) Baryon Oscillation Spectroscopic Survey. DR10 contains 540 505 galaxies with 0.43 < z < 0.7; from these we select 122 967 for a 'Blue' sample and 131 969 for a 'Red' sample based on k+e corrected (to z = 0.55) r-i colours and i-band magnitudes. The samples are chosen such that both contain more than 100 000 galaxies, have similar redshift distributions and maximize the difference in clustering amplitude. The Red sample has a 40 per cent larger bias than the Blue (b(Red)/b(Blue) = 1.39 +/- 0.04), implying that the Red galaxies occupy dark matter haloes with an average mass that is 0.5 log(10) M-circle dot greater. Spherically averaged measurements of the correlation function,. 0, and the power spectrum are used to locate the position of the baryon acoustic oscillation (BAO) feature of both samples. Using xi(0), we obtain distance scales, relative to the distance of our reference Lambda cold dark matter cosmology, of 1.010 +/- 0.027 for the Red sample and 1.005 +/- 0.031 for the Blue. After applying reconstruction, these measurements improve to 1.013 +/- 0.020 for the Red sample and 1.008 +/- 0.026 for the Blue. For each sample, measurements of xi(0) and the second multipole moment, xi(2), of the anisotropic correlation function are used to determine the rate of structure growth, parametrized by f sigma(8). We find f sigma(8,Red) = 0.511 +/- 0.083, f sigma(8,Blue) = 0.509 +/- 0.085 and f sigma(8, Cross) = 0.423 +/- 0.061 (from the cross-correlation between the Red and Blue samples). We use the covariance between the bias and growth measurements obtained from each sample and their cross-correlation to produce an optimally combined measurement of f sigma(8,comb) = 0.443 +/- 0.055. This result compares favourably to that of the full 0.43 < z < 0.7 sample (f sigma(8,full) = 0.422 +/- 0.051) despite the fact that, in total, we use less than half of the number of galaxies analysed in the full sample measurement. In no instance do we detect significant differences in distance scale or structure growth measurements obtained from the Blue and Red samples. Our results are consistent with theoretical predictions and our tests on mock samples, which predict that any colour-dependent systematic uncertainty on the measured BAO position is less than 0.5 per cent. C1 [Ross, Ashley J.; Samushia, Lado; Burden, Angela; Percival, Will J.; Tojeiro, Rita; Manera, Marc; Nichol, Robert C.; Thomas, Daniel; Zhao, Gong-bo] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. [Samushia, Lado] Ilia State Univ, Natl Abastumani Astrophys Observ, GE-1060 Tbilisi, Rep of Georgia. [Beutler, Florian] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Brinkmann, J.] Apache Point Observ, Sunspot, NM 88349 USA. [Brownstein, Joel R.; Guo, Hong] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. [Carnero, Aurelio; da Costa, Luiz A. N.; Maia, Marcio A. G.; Sobreira, Flavia] Observ Nacl, BR-20921400 Rio De Janeiro, RJ, Brazil. [Carnero, Aurelio; da Costa, Luiz A. N.; Maia, Marcio A. G.; Sobreira, Flavia] Lab Interinst E Astron LineA, BR-20921400 Rio De Janeiro, RJ, Brazil. [Eisenstein, Daniel J.; Swanson, Molly E. C.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Ho, Shirley] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA. [Montesano, Francesco; Sanchez, Ariel G.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [Muna, Demitri] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA. [Nuza, Sebastian E.] Leibniz Inst Astrophys Potsdam AIP, D-14482 Potsdam, Germany. [Schneider, Donald P.] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA. [Schneider, Donald P.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Skibba, Ramin A.] Univ Calif San Diego, Ctr Astrophys & Space Sci, La Jolla, CA 92093 USA. [Streblyanska, Alina] Inst Astrofis Canarias, E-38200 Tenerife, Spain. [Streblyanska, Alina] Univ La Laguna, Dept Astrofis, E-38206 Tenerife, Spain. [Tinker, Jeremy L.] NYU, Ctr Cosmol & Particle Phys, New York, NY 10003 USA. [Wake, David A.] Univ Wisconsin, Dept Astron, Madison, WI 53706 USA. [Zehavi, Idit] Case Western Reserve Univ, Dept Astron, Cleveland, OH 44106 USA. RP Ross, AJ (reprint author), Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg, Portsmouth PO1 3FX, Hants, England. EM ashley.ross@port.ac.uk RI Ho, Shirley/P-3682-2014; Guo, Hong/J-5797-2015; Sobreira, Flavia/F-4168-2015; OI Ho, Shirley/0000-0002-1068-160X; Guo, Hong/0000-0003-4936-8247; Sobreira, Flavia/0000-0002-7822-0658; Beutler, Florian/0000-0003-0467-5438 FU University of Portsmouth; European Research Council; United Kingdom Science & Technology Facilities Council (UK STFC); UK STFC [ST/K0090X/1]; European Research Council through the Starting Independent Research grant [202686]; ICG; SEPNet; Alfred P. Sloan Foundation; National Science Foundation; U.S. Department of Energy Office of Science; University of Arizona; Brazilian Participation Group; Brookhaven National Laboratory; Cambridge University; Carnegie Mellon University; Case Western University; University of Florida; Fermilab; French Participation Group; German Participation Group; Harvard University; UC Irvine; Instituto de Astrofisica de Andalucia; Instituto de Astrofisica de Canarias; Institucio Catalana de Recerca y Estudis Avancat, Barcelona; Instituto de Fisica Corpuscular; Michigan State/Notre Dame/JINA Participation Group; Johns Hopkins University; Korean Institute for Advanced Study; Lawrence Berkeley National Laboratory; Max Planck Institute for Astrophysics; Max Planck Institute for Extraterrestrial Physics; New Mexico State University; New York University; Ohio State University; Pennsylvania State University; University of Pittsburgh; Princeton University; UC Santa Cruz; Spanish Participation Group; Texas Christian University; Trieste Astrophysical Observatory University of Tokyo/IPMU; University of Utah; Vanderbilt University; University of Virginia; University of Washington; University of Wisconson; Yale University FX We thank the anonymous referee for comments that helped improve the paper. AJR is thankful for support from University of Portsmouth Research Infrastructure Funding. LS is grateful to the European Research Council for funding. AB is grateful for funding from the United Kingdom Science & Technology Facilities Council (UK STFC). WJP acknowledges support from the UK STFC through the consolidated grant ST/K0090X/1, and from the European Research Council through the Starting Independent Research grant 202686, MDEPUGS.; Mock catalogue generation, correlation function and power spectrum calculations, and fitting made use of the facilities and staff of the UK Sciama High Performance Computing cluster supported by the ICG, SEPNet and the University of Portsmouth.; Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation and the U.S. Department of Energy Office of Science. The SDSS-III website is http://www.sdss3.org/.; SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration including the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, Cambridge University, Carnegie Mellon University, Case Western University, University of Florida, Fermilab, the French Participation Group, the German Participation Group, Harvard University, UC Irvine, Instituto de Astrofisica de Andalucia, Instituto de Astrofisica de Canarias, Institucio Catalana de Recerca y Estudis Avancat, Barcelona, Instituto de Fisica Corpuscular, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Korean Institute for Advanced Study, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Pittsburgh, University of Portsmouth, Princeton University, UC Santa Cruz, the Spanish Participation Group, Texas Christian University, Trieste Astrophysical Observatory University of Tokyo/IPMU, University of Utah, Vanderbilt University, University of Virginia, University of Washington, University of Wisconson and Yale University. NR 106 TC 23 Z9 23 U1 0 U2 3 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2014 VL 437 IS 2 BP 1109 EP 1126 DI 10.1093/mnras/stt1895 PG 18 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA AB2IS UT WOS:000331617000008 ER PT J AU De Rosa, RJ Patience, J Wilson, PA Schneider, A Wiktorowicz, SJ Vigan, A Marois, C Song, I Macintosh, B Graham, JR Doyon, R Bessell, MS Thomas, S Lai, O AF De Rosa, R. J. Patience, J. Wilson, P. A. Schneider, A. Wiktorowicz, S. J. Vigan, A. Marois, C. Song, I. Macintosh, B. Graham, J. R. Doyon, R. Bessell, M. S. Thomas, S. Lai, O. TI The VAST Survey - III. The multiplicity of A-type stars within 75 pc SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE techniques: high angular resolution; binaries: close; binaries: general; binaries: visual; stars: early-type ID ICCD SPECKLE OBSERVATIONS; MAIN-SEQUENCE STARS; PHASES DIFFERENTIAL ASTROMETRY; INITIAL MASS FUNCTION; ANGULAR RESOLUTION MULTIPLICITY; ELONGATED CYLINDRICAL CLOUDS; CLOSE VISUAL COMPANIONS; ADAPTIVE OPTICS SYSTEM; NEAR-INFRARED CAMERA; DUSTY DEBRIS DISKS AB With a combination of adaptive optics imaging and a multi-epoch common proper motion search, we have conducted a large volume-limited (D <= 75 pc) multiplicity survey of A-type stars, sensitive to companions beyond 30 au. The sample for the Volume-limited A-STar (VAST) survey consists of 435 A-type stars: 363 stars were observed with adaptive optics, 228 stars were searched for wide common proper motion companions and 156 stars were measured with both techniques. The projected separation coverage of the VAST survey extends from 30 to 45 000 au. A total of 137 stellar companions were resolved, including 64 new detections from the VAST survey, and the companion star fraction, projected separation distribution and mass ratio distribution were measured. The separation distribution forms a log-normal distribution similar to the solar-type binary distribution, but with a peak shifted to a significantly wider value of 387(-98)(+132) au. Integrating the fit to the distribution over the 30 to 10 000 au observed range, the companion star fraction for A-type stars is estimated as 33.8 +/- 2.6 per cent. The mass ratio distribution of closer (< 125 au) binaries is distinct from that of wider systems, with a flat distribution for close systems and a distribution that tends towards smaller mass ratios for wider binaries. Combining this result with previous spectroscopic surveys of A-type stars gives an estimate of the total companion star fraction of 68.9 +/- 7.0 per cent. The most complete assessment of higher order multiples was estimated from the 156 star subset of the VAST sample with both adaptive optics and common proper motion measurements, combined with a thorough literature search for companions, yielding a lower limit on the frequency of single, binary, triple, quadruple and quintuple A-type star systems of 56.4(-4.0)(+3.8), 32.1(-3.5)(+3.9), 9.0(-1.8)(+2.8), 1.9(-0.6)(+1.8) and 0.6(-0.2)(+1.4) per cent, respectively. C1 [De Rosa, R. J.; Patience, J.] Arizona State Univ, Sch Earth & Space Explorat, Tempe, AZ 85287 USA. [De Rosa, R. J.; Patience, J.; Wilson, P. A.; Vigan, A.] Univ Exeter, Coll Engn Math & Phys Sci, Sch Phys, Exeter EX4 4QL, Devon, England. [Schneider, A.; Song, I.] Univ Georgia, Athens, GA 30602 USA. [Wiktorowicz, S. J.; Graham, J. R.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Wiktorowicz, S. J.] Univ Calif Santa Cruz, Dept Astron, Santa Cruz, CA 95064 USA. [Vigan, A.] Aix Marseille Univ, CNRS, LAM, UMR 7326, F-13388 Marseille, France. [Marois, C.] NRC Herzberg Inst Astrophys, Victoria, BC V9E 2E7, Canada. [Macintosh, B.] Lawrence Livermore Natl Lab, Inst Geophys & Planetary Phys, Livermore, CA 94550 USA. [Graham, J. R.] Univ Toronto, Dunlap Inst Astron & Astrophys, Toronto, ON M55 3H8, Canada. [Doyon, R.] Univ Montreal, Dept Phys, Montreal, PQ H3C 3J7, Canada. [Bessell, M. S.] Australian Natl Univ, Mt Stromlo Observ, Res Sch Astron & Astrophys, Weston, ACT 2611, Australia. [Thomas, S.] Southern Operat Ctr, Gemini Observ, La Serena, Chile. [Thomas, S.] Univ Calif Santa Cruz, Univ Calif Lick Observ, Lab Adapt Opt, Santa Cruz, CA 95064 USA. [Lai, O.] Canada France Hawaii Telescope, Kamuela, HI 96745 USA. RP De Rosa, RJ (reprint author), Arizona State Univ, Sch Earth & Space Explorat, POB 871404, Tempe, AZ 85287 USA. EM rjderosa@asu.edu OI Vigan, Arthur/0000-0002-5902-7828 FU Science and Technology Facilities Council (STFC) [ST/F007124/1]; Royal Astronomical Society; Leverhulme Trust [F/00144/BJ]; STFC [ST/F003277/1, ST/H002707/1]; US Department of Energy by Lawrence Livermore National Laboratory [W-7405-Eng-48]; NSF Science and Technology CfAO [AST 98-76783]; JRG; University of California Lab Research Programme [09-LR-118057-GRAJ]; NSF [AST-0909188]; National Aeronautics and Space Administration; National Science Foundation; UK Science and Technology Facilities Council; Canadian Space Agency; [DE-AC52-07NA27344] FX The authors wish to express their gratitude for the constructive comments received from the referee, H. A. Abt. The authors wish to thank M. R. Bate, R. J. Parker and K. M. Kratter for their useful comments and suggestions which helped to significantly improve the paper. The authors also wish to thank N. J. McConnell for helping to obtain a subset of the AO observations, and his contributions to various aspects of this study. The authors gratefully acknowledge several sources of funding. RJDR was funded through a studentship from the Science and Technology Facilities Council (STFC) (ST/F007124/1). RJDR gratefully acknowledges financial support received from the Royal Astronomical Society to fund collaborative visits. JP is funded through support from the Leverhulme Trust (F/00144/BJ) and the STFC (ST/F003277/1, ST/H002707/1). AV acknowledges support from the STFC grant ST/H002707/1. Portions of this work were performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory in part under Contract W-7405-Eng-48 and in part under Contract DE-AC52-07NA27344, and also supported in part by the NSF Science and Technology CfAO, managed by the UC Santa Cruz under cooperative agreement AST 98-76783. This work was supported, through JRG, in part by University of California Lab Research Programme 09-LR-118057-GRAJ and NSF grant AST-0909188. Based on observations obtained at the Canada-France-Hawaii Telescope (CFHT) which is operated by the National Research Council of Canada, the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique of France and the University of Hawaii. Based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (United States), the Science and Technology Facilities Council (United Kingdom), the National Research Council (Canada), CONICYT (Chile), the Australian Research Council (Australia), Ministerio da Ciencia e Tecnologia (Brazil) and Ministerio de Ciencia, Tecnologia e Innovacion Productiva (Argentina). The authors also wish to extend their gratitude to the staff at the Palomar Observatory and the UCO/Lick Observatory for their support and assistance provided during the course of the observations. This research is partly based on data obtained from the ESO Science Archive Facility. This research has made use of the SIMBAD data base, operated at CDS, Strasbourg, France. This publication makes use of data products from the Two Micron All Sky Survey, which is a joint project of the University of Massachusetts and the Infrared Processing and Analysis Center/California Institute of Technology, funded by the National Aeronautics and Space Administration and the National Science Foundation. This research has made use of the Washington Double Star Catalog maintained at the US Naval Observatory. This research has made use of data obtained from the SuperCOSMOS Science Archive, prepared and hosted by the Wide Field Astronomy Unit, Institute for Astronomy, University of Edinburgh, which is funded by the UK Science and Technology Facilities Council. This research used the facilities of the Canadian Astronomy Data Centre operated by the National Research Council of Canada with the support of the Canadian Space Agency. NR 198 TC 38 Z9 38 U1 0 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2014 VL 437 IS 2 BP 1216 EP 1240 DI 10.1093/mnras/stt1932 PG 25 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA AB2IS UT WOS:000331617000016 ER PT J AU Vanderbeke, J West, MJ De Propris, R Peng, EW Blakeslee, JP Jordan, A Cote, P Gregg, M Ferrarese, L Takamiya, M Baes, M AF Vanderbeke, Joachim West, Michael J. De Propris, Roberto Peng, Eric W. Blakeslee, John P. Jordan, Andres Cote, Patrick Gregg, Michael Ferrarese, Laura Takamiya, Marianne Baes, Maarten TI G2C2-I. Homogeneous photometry for Galactic globular clusters in SDSS passbands SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE globular clusters: general ID DIGITAL SKY SURVEY; EARLY-TYPE GALAXIES; BRIGHTNESS PROFILES; ACS SURVEY; MILKY-WAY; CATALOG; SYSTEM; PARAMETERS; POPULATION AB We present g' and z' aperture photometry for 96 Galactic globular clusters, making this the largest homogeneous catalogue of photometry for these objects in the Sloan Digital Sky Survey (SDSS) filter system. For a subset of 56 clusters, we also provide photometry in r' and i'. We carry out comparisons with previous photometry as well as with the SDSS data set. The data will be useful for a series of applications in Galactic and extragalactic astrophysics. Future papers will analyse the colour-metallicity relation, colour-magnitude diagrams and structural parameters. The compilation of results based on this data set will be collected in the Galactic Globular Cluster Catalog (G2C2). C1 [Vanderbeke, Joachim; Baes, Maarten] Univ Ghent, Sterrenkundig Observ, B-9000 Ghent, Belgium. [Vanderbeke, Joachim; West, Michael J.] European So Observ, Santiago 7630355, Chile. [West, Michael J.] Maria Mitchell Observ, Nantucket, MA 02554 USA. [De Propris, Roberto] Univ Turku, Finnish Ctr Astron ESO FINCA, FI-21500 Piikkio, Finland. [Peng, Eric W.] Peking Univ, Dept Astron, Beijing 100871, Peoples R China. [Peng, Eric W.] Kavli Inst Astron & Astrophys, Beijing 100871, Peoples R China. [Blakeslee, John P.; Cote, Patrick; Ferrarese, Laura] Natl Res Council Canada, Herzberg Inst Astrophys, Victoria, BC V9E2E7, Canada. [Blakeslee, John P.] Washington State Univ, Dept Phys & Astron, Pullman, WA 99163 USA. [Jordan, Andres] Pontificia Univ Catolica Chile, Fac Fis, Inst Astrofis, Santiago 7820436, Chile. [Gregg, Michael] Univ Calif Davis, Dept Phys, Davis, CA USA. [Gregg, Michael] Lawrence Livermore Natl Lab, Inst Geophys & Planetary Phys, Livermore, CA 94550 USA. [Takamiya, Marianne] Univ Hawaii, Dept Phys & Astron, Hilo, HI 96720 USA. RP Vanderbeke, J (reprint author), Univ Ghent, Sterrenkundig Observ, Krijgslaan 281 S9, B-9000 Ghent, Belgium. EM joachim.vanderbeke@ugent.be OI Jordan, Andres/0000-0002-5389-3944; Baes, Maarten/0000-0002-3930-2757; Blakeslee, John/0000-0002-5213-3548 FU ESO; Fund for Scientific Research Flanders (FWO-Vlaanderen); Chilean Ministry for the Economy, Development, and Tourisms Programa Iniciativa Cientica Milenio [P07-021-F]; National Aeronautics and Space Administration's Earth Science Technology Office [NCC5-626] FX We thankfully acknowledge the anonymous referee for very useful and thought-provoking comments. We would like to thank Giovanni Carraro for fruitful discussions. JV acknowledges the support of ESO through a studentship. JV and MB acknowledge the support of the Fund for Scientific Research Flanders (FWO-Vlaanderen). AJ acknowledges support by the Chilean Ministry for the Economy, Development, and Tourisms Programa Iniciativa Cientica Milenio through grant P07-021-F, awarded to The Milky Way Millennium Nucleus.; This research has made use of NASA's Astrophysics Data System and the NED which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration.; This research also made use of Montage, funded by the National Aeronautics and Space Administration's Earth Science Technology Office, Computation Technologies Project, under Cooperative Agreement Number NCC5-626 between NASA and the California Institute of Technology. Montage is maintained by the NASA/IPAC Infrared Science Archive. NR 37 TC 7 Z9 7 U1 0 U2 3 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2014 VL 437 IS 2 BP 1725 EP 1733 DI 10.1093/mnras/stt2002 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA AB2IS UT WOS:000331617000052 ER PT J AU Vanderbeke, J West, MJ De Propris, R Peng, EW Blakeslee, JP Jordan, A Cote, P Gregg, M Ferrarese, L Takamiya, M Baes, M AF Vanderbeke, Joachim West, Michael J. De Propris, Roberto Peng, Eric W. Blakeslee, John P. Jordan, Andres Cote, Patrick Gregg, Michael Ferrarese, Laura Takamiya, Marianne Baes, Maarten TI G2C2-II. Integrated colour-metallicity relations for Galactic globular clusters in SDSS passbands SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE globular clusters: general ID EARLY-TYPE GALAXIES; HUBBLE-SPACE-TELESCOPE; SAGITTARIUS DWARF GALAXY; RR LYRAE STARS; MILKY-WAY; HORIZONTAL-BRANCH; MAGNITUDE DIAGRAM; MASS FUNCTION; OPTICAL/NIR SURVEY; LOCAL GROUP AB We use our integrated Sloan Digital Sky Survey (SDSS) photometry for 96 globular clusters in g and z, as well as r and i photometry for a subset of 56 clusters, to derive the integrated colour-metallicity relation (CMR) for Galactic globular clusters. We compare this relation to previous work, including extragalactic clusters, and examine the influence of age, present-day mass function variations, structural parameters and the morphology of the horizontal branch on the relation. Moreover, we scrutinize the scatter introduced by foreground extinction (including differential reddening) and show that the scatter in the CMR can be significantly reduced combining two reddening laws from the literature. In all CMRs, we find some low-reddening young GCs that are offset to the CMR. Most of these outliers are associated with the Sagittarius system. Simulations show that this is due to less age than to a different enrichment history. Finally, we introduce CMRs based on the infrared calcium triplet, which are clearly non-linear when compared to (g' - i') and (g' - z') colours. C1 [Vanderbeke, Joachim; Baes, Maarten] Univ Ghent, Sterrenkundig Observ, B-9000 Ghent, Belgium. [Vanderbeke, Joachim; West, Michael J.] European So Observ, Santiago 7630355, Chile. [West, Michael J.] Maria Mitchell Observ, Nantucket, MA 02554 USA. [De Propris, Roberto] Univ Turku, Finnish Ctr Astron ESO FINCA, FI-21500 Piikkio, Finland. [Peng, Eric W.] Peking Univ, Dept Astron, Beijing 100871, Peoples R China. [Peng, Eric W.] Kavli Inst Astron & Astrophys, Beijing 100871, Peoples R China. [Blakeslee, John P.; Cote, Patrick; Ferrarese, Laura] Natl Res Council Canada, Herzberg Insititute Astrophys, Victoria, BC V9E2E7, Canada. [Blakeslee, John P.] Washington State Univ, Dept Phys & Astron, Pullman, WA 99163 USA. [Jordan, Andres] Pontificia Univ Catolica Chile, Fac Fis, Inst Astrofis, Santiago 7820436, Chile. [Gregg, Michael] Univ Calif Davis, Dept Phys, Davis, CA USA. [Gregg, Michael] Lawrence Livermore Natl Lab, Inst Geophys & Planetary Phys, Livermore, CA 94550 USA. [Takamiya, Marianne] Univ Hawaii, Dept Phys & Astron, Hilo, HI 96720 USA. RP Vanderbeke, J (reprint author), Univ Ghent, Sterrenkundig Observ, Krijgslaan 281 S9, B-9000 Ghent, Belgium. EM joachim.vanderbeke@ugent.be OI Jordan, Andres/0000-0002-5389-3944; Baes, Maarten/0000-0002-3930-2757; Blakeslee, John/0000-0002-5213-3548 FU ESO; Fund for Scientific Research Flanders (FWO-Vlaanderen); Chilean Ministry for the Economy, Development, and Tourisms Programa Iniciativa Cientica Milenio [P07-021-F] FX We thankfully acknowledge the anonymous referee for very useful and thought-provoking comments. We would like to thank Giovanni Carraro, Ivo Saviane, Caroline Foster and Sven De Rijcke for fruitful discussions, Peter Camps for the implementation of the fitting routine in Python. JV acknowledges the support of ESO through a studentship. JV and MB acknowledge the support of the Fund for Scientific Research Flanders (FWO-Vlaanderen). AJ acknowledges support by the Chilean Ministry for the Economy, Development, and Tourisms Programa Iniciativa Cientica Milenio through grant P07-021-F, awarded to The Milky Way Millennium Nucleus. NR 138 TC 14 Z9 14 U1 0 U2 4 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2014 VL 437 IS 2 BP 1734 EP 1749 DI 10.1093/mnras/stt2012 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA AB2IS UT WOS:000331617000053 ER PT J AU Kaur, S Raravikar, N Helms, BA Prasher, R Ogletree, DF AF Kaur, Sumanjeet Raravikar, Nachiket Helms, Brett A. Prasher, Ravi Ogletree, D. Frank TI Enhanced thermal transport at covalently functionalized carbon nanotube array interfaces SO NATURE COMMUNICATIONS LA English DT Article ID HEAT-FLOW; CONDUCTION; DENSE AB It has been more than a decade since the experimental demonstration that the thermal conductivity of carbon nanotubes can exceed that of diamond, which has the highest thermal conductivity among naturally occurring materials. In spite of tremendous promise as a thermal material, results have been disappointing for practical thermal systems and applications based on nanotubes. The main culprit for the dramatic shortfall in the performance of nanotubes in practical systems is high thermal interface resistance between them and other components because of weak adhesion at the interface. Here we report a sixfold reduction in the thermal interface resistance between metal surfaces and vertically aligned multiwall carbon nanotube arrays by bridging the interface with short, covalently bonded organic molecules. These results are also significant for single and multilayer graphene applications, since graphene faces similar limitations in practical systems. C1 [Kaur, Sumanjeet; Helms, Brett A.; Ogletree, D. Frank] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Raravikar, Nachiket] Intel Corp, Assembly & Test Technol Dev, Chandler, AZ 85226 USA. [Prasher, Ravi] Arizona State Univ, Sch Engn Matter Transport & Energy, Tempe, AZ 85287 USA. [Prasher, Ravi] Sheetak Inc, Austin, TX 78744 USA. RP Ogletree, DF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM DFOgletree@lbl.gov RI Foundry, Molecular/G-9968-2014; Ogletree, D Frank/D-9833-2016; OI Ogletree, D Frank/0000-0002-8159-0182; Helms, Brett/0000-0003-3925-4174 FU Intel (Molecular Foundry SRS Project); Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231] FX We thank Ed Wong for assistance in fabricating mechanical components, Erin Wood for assistance in thin film deposition, Shaul Aloni and Tev Kuykendall for assistance with CNT growth systems and Dr Jim Schuck for assistance with the ultrafast laser system. We also thank Dr Ravi Mahajan and Dr Vijay Wakharkar at Intel for useful discussions. S.K. acknowledges financial support from Intel (Molecular Foundry SRS Project). This work was performed as a user project at the Molecular Foundry, Lawrence Berkeley National Laboratory, which is supported by the Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 43 TC 20 Z9 21 U1 9 U2 92 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 JAN PY 2014 VL 5 AR 3082 DI 10.1038/ncomms4082 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4RQ UT WOS:000331084200024 PM 24448414 ER PT J AU Caporuscio, FA Scott, BL Xu, H Feller, RK AF Caporuscio, F. A. Scott, B. L. Xu, H. Feller, R. K. TI Garnet nuclear waste forms - Solubility at repository conditions SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article ID IRRADIATION; CM-244; DECAY AB Radioactive rare-earth elements (REEs) constitute a significant waste stream produced from modified open and full nuclear fuel cycles. Immobilization of these REE radionuclides is thus important for sustainable nuclear energy growth. In this work, we investigated the suitability of garnets as potential waste forms for REEs by measuring their aqueous stability at repository conditions. Three garnet samples, including one natural grossular (Ca3Al2Si3O12) and two synthetic phases (LuAG - Lu3Al5O12 and YAG - Y3Al5O12), were studied. Single-crystal X-ray structural refinements show that the unit-cell volumes increase from 1657.19 angstrom(3) for grossular to 1679.8 angstrom(3) for LuAG and to 1721.7 angstrom(3) for YAG. This trend is due to increases in ionic radii in both the 8-coordinated X (from Ca to Lu to Y) and 4-coordinated Z (from Si to Al) cations. Hydrothermal experiments of the three samples were performed at 200 degrees C and 150 bar for 4 weeks using water and brine solutions to evaluate their solubility. The natural grossular sample exhibited Al leach rates ranging from 2.5 x 10(-4) to 6.43 x 10(-5) g/L.day and Ca leach rates from 1.39 x 10(-3) to 4.57 x 10(-3) g/L.day, indicating incongruent nature of the cation dissolution. The LuAG sample exhibited Lu leach rates of 3.73 x 10(-4) to 2.19 x 10(-4) g/L.day, and the YAG sample had Y leach rates of 1.29 x 10(-4) to 5.64 x 10(-5) g/L.day. Although these samples are generally more soluble in brine (which is more representative of repository conditions) than in water, as evidenced by both water chemistry and microstructural features, all the dissolution rates are relatively small. Thus, the high aqueous stability, together with the flexibility of the garnet structure to incorporate large cations, demonstrate that garnets are potentially robust waste forms for storing radioactive REEs. Published by Elsevier B.V. C1 [Caporuscio, F. A.; Xu, H.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Scott, B. L.] Los Alamos Natl Lab, MPA MSID, Los Alamos, NM 87545 USA. [Feller, R. K.] BASF Corp, Effect Mat Res Grp, Tarrytown, NY 10591 USA. RP Caporuscio, FA (reprint author), Los Alamos Natl Lab, EES 14,MS J966, Los Alamos, NM 87545 USA. EM floriec@lanl.gov RI Feller, Russell/H-3250-2014; Scott, Brian/D-8995-2017; OI Scott, Brian/0000-0003-0468-5396; Xu, Hongwu/0000-0002-0793-6923 FU Los Alamos National Laboratory under the LORD program [2011009DR] FX The authors would like to thank Chris Stanek, the principal investigator on the research of radioparagenesis at Los Alamos National Laboratory, for his unwavering support of this project. Special thanks to Emily Kluk and Michael Rearick (both in EES-14) for performing the XRF and water chemistry analyses, respectively. We acknowledge support from Los Alamos National Laboratory under the LORD program (project # 2011009DR). NR 19 TC 1 Z9 1 U1 1 U2 14 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 JAN PY 2014 VL 266 BP 180 EP 185 DI 10.1016/j.nucengdes.2013.10.029 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA AA9OX UT WOS:000331423900017 ER PT J AU Shao, ZH Yan, W Peng, JH Zuo, XB Zou, Y Li, FD Gong, DS Ma, RS Wu, JH Shi, YY Zhang, ZY Teng, MK Li, X Gong, QG AF Shao, Zhenhua Yan, Wei Peng, Junhui Zuo, Xiaobing Zou, Yang Li, Fudong Gong, Deshun Ma, Rongsheng Wu, Jihui Shi, Yunyu Zhang, Zhiyong Teng, Maikun Li, Xu Gong, Qingguo TI Crystal structure of tRNA m(1)G9 methyltransferase Trm10: insight into the catalytic mechanism and recognition of tRNA substrate SO NUCLEIC ACIDS RESEARCH LA English DT Article ID MITOCHONDRIAL TRANSFER-RNA; PROTEIN SECONDARY STRUCTURE; CIRCULAR-DICHROISM SPECTRA; SCATTERING DATA-ANALYSIS; DOMAIN-STRUCTURE; BINDING; YEAST; IDENTIFICATION; COMPLEX; ENZYME AB Transfer RNA (tRNA) methylation is necessary for the proper biological function of tRNA. The N-1 methylation of guanine at Position 9 (m(1)G9) of tRNA, which is widely identified in eukaryotes and archaea, was found to be catalyzed by the Trm10 family of methyltransferases (MTases). Here, we report the first crystal structures of the tRNA MTase spTrm10 from Schizosaccharomyces pombe in the presence and absence of its methyl donor product S-adenosyl-homocysteine (SAH) and its ortholog scTrm10 from Saccharomyces cerevisiae in complex with SAH. Our crystal structures indicated that the MTase domain (the catalytic domain) of the Trm10 family displays a typical SpoU-TrmD (SPOUT) fold. Furthermore, small angle X-ray scattering analysis reveals that Trm10 behaves as a monomer in solution, whereas other members of the SPOUT superfamily all function as homodimers. We also performed tRNA MTase assays and isothermal titration calorimetry experiments to investigate the catalytic mechanism of Trm10 in vitro. In combination with mutational analysis and electrophoretic mobility shift assays, our results provide insights into the substrate tRNA recognition mechanism of Trm10 family MTases. C1 [Shao, Zhenhua; Yan, Wei; Peng, Junhui; Zou, Yang; Li, Fudong; Gong, Deshun; Ma, Rongsheng; Wu, Jihui; Shi, Yunyu; Zhang, Zhiyong; Teng, Maikun; Li, Xu; Gong, Qingguo] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Shao, Zhenhua; Yan, Wei; Peng, Junhui; Zou, Yang; Li, Fudong; Gong, Deshun; Ma, Rongsheng; Wu, Jihui; Shi, Yunyu; Zhang, Zhiyong; Teng, Maikun; Li, Xu; Gong, Qingguo] Univ Sci & Technol China, Sch Life Sci, Hefei 230026, Anhui, Peoples R China. [Zuo, Xiaobing] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Gong, QG (reprint author), Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. EM sachem@ustc.edu.cn; qgg@ustc.edu.cn FU National Basic Research Program of China (973 Program) [2011CB911104, 2009CB825500]; Chinese National Natural Science Foundation [31270760, 31270014, 31130018]; Fundamental Research Funds for the Central Universities [2070000020]; Chinese Ministry of Science and Technology [2012CB917200]; Chinese Academy of Sciences; Anhui Natural Science Foundation [1208085MC38]; Science and Technological Fund of Anhui Province for Outstanding Youth [1308085JGD08] FX The National Basic Research Program of China (973 Program) [grants 2011CB911104 and 2009CB825500]; Chinese National Natural Science Foundation [grants 31270760, 31270014 and 31130018]; the Fundamental Research Funds for the Central Universities [2070000020]; Chinese Ministry of Science and Technology [grant 2012CB917200]; the "Outstanding Technical Talent'' project of the Chinese Academy of Sciences; Anhui Natural Science Foundation [grant 1208085MC38]; and the Science and Technological Fund of Anhui Province for Outstanding Youth [Grant 1308085JGD08]. Funding for open access charge: National Basic Research Program of China (973 Program) [grants 2011CB911104]. NR 70 TC 10 Z9 12 U1 1 U2 14 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS 1 BP 509 EP 525 DI 10.1093/nar/gkt869 PG 17 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5KF UT WOS:000331136000046 PM 24081582 ER PT J AU Zhao, WX Saro, D Hammel, M Kwon, Y Xu, YY Rambo, RP Williams, GJ Chi, P Lu, L Pezza, RJ Camerini-Otero, RD Tainer, JA Wang, HW Sung, P AF Zhao, Weixing Saro, Dorina Hammel, Michal Kwon, YoungHo Xu, Yuanyuan Rambo, Robert P. Williams, Gareth J. Chi, Peter Lu, Lucy Pezza, Roberto J. Camerini-Otero, R. Daniel Tainer, John A. Wang, Hong-Wei Sung, Patrick TI Mechanistic insights into the role of Hop2-Mnd1 in meiotic homologous DNA pairing SO NUCLEIC ACIDS RESEARCH LA English DT Article ID DOUBLE-STRAND BREAK; RAD51 RECOMBINASE; GENETIC-RECOMBINATION; ARABIDOPSIS-THALIANA; SCATTERING SAXS; HOP2 PROTEIN; MEIOSIS; COMPLEX; DMC1; MND1 AB The Hop2-Mnd1 complex functions with the DMC1 recombinase in meiotic recombination. Hop2-Mnd1 stabilizes the DMC1-single-stranded DNA (ssDNA) filament and promotes the capture of the double-stranded DNA partner by the recombinase filament to assemble the synaptic complex. Herein, we define the action mechanism of Hop2-Mnd1 in DMC1-mediated recombination. Small angle X-ray scattering analysis and electron microscopy reveal that the heterodimeric Hop2-Mnd1 is a V-shaped molecule. We show that the protein complex harbors three distinct DNA binding sites, and determine their functional relevance. Specifically, the N-terminal double-stranded DNA binding functions of Hop2 and Mnd1 co-operate to mediate synaptic complex assembly, whereas ssDNA binding by the Hop2 C-terminus helps stabilize the DMC1-ssDNA filament. A model of the Hop2-Mnd1-DMC1-ssDNA ensemble is proposed to explain how it mediates homologous DNA pairing in meiotic recombination. C1 [Zhao, Weixing; Saro, Dorina; Kwon, YoungHo; Xu, Yuanyuan; Wang, Hong-Wei; Sung, Patrick] Yale Univ, Dept Mol Biophys & Biochem, Sch Med, New Haven, CT 06520 USA. [Hammel, Michal; Rambo, Robert P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Williams, Gareth J.; Tainer, John A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Chi, Peter] Natl Taiwan Univ, Inst Biochem Sci, Taipei 10617, Taiwan. [Pezza, Roberto J.] Oklahoma Med Res Fdn, Cell Cycle & Canc Biol Program, Oklahoma City, OK 73104 USA. [Camerini-Otero, R. Daniel] NIDDK, Genet & Biochem Branch, NIH, Bethesda, MD 20892 USA. [Wang, Hong-Wei] Tsinghua Univ, Sch Life Sci, Tsinghua Peking Joint Ctr Life Sci, Minist Educ,Key Lab Prot Sci,Ctr Struct Biol, Beijing 100084, Peoples R China. RP Sung, P (reprint author), Yale Univ, Dept Mol Biophys & Biochem, Sch Med, POB 6666, New Haven, CT 06520 USA. EM patrick.sung@yale.edu RI zhao, weixing/H-3154-2013; OI CHI, HUNG-YUAN/0000-0001-9229-8729 FU US National Institutes of Health [RO1ES015252, RO1CA168635, RO1ES007061, PO1CA092584]; National Science Council of Taiwan [NSC 99-2311-B-002-012, NSC 100-2311-B-002-009]; National Basic Research Program of China [2010CB912401]; National Center for Protein Sciences Beijing FX US National Institutes of Health [RO1ES015252, RO1CA168635, RO1ES007061 and PO1CA092584]; the National Science Council of Taiwan [NSC 99-2311-B-002-012 and NSC 100-2311-B-002-009]; and also by the National Basic Research Program of China [2010CB912401] and the National Center for Protein Sciences Beijing. Funding for open access charge: [RO1ES015252, RO1CA168635, RO1ES007061 and PO1CA092584]. NR 47 TC 15 Z9 15 U1 3 U2 24 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS 2 BP 906 EP 917 DI 10.1093/nar/gkt924 PG 12 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5KS UT WOS:000331138100025 PM 24150939 ER PT J AU Niewoehner, O Jinek, M Doudna, JA AF Niewoehner, Ole Jinek, Martin Doudna, Jennifer A. TI Evolution of CRISPR RNA recognition and processing by Cas6 endonucleases SO NUCLEIC ACIDS RESEARCH LA English DT Article ID BACTERIAL IMMUNE-SYSTEM; ANTIVIRAL DEFENSE; SEQUENCE; COMPLEX; ENDORIBONUCLEASE; INTERFERENCE; PROKARYOTES; CLEAVAGE; ARCHAEA; MECHANISM AB In many bacteria and archaea, small RNAs derived from clustered regularly interspaced short palindromic repeats (CRISPRs) associate with CRISPR-associated (Cas) proteins to target foreign DNA for destruction. In Type I and III CRISPR/Cas systems, the Cas6 family of endoribonucleases generates functional CRISPR-derived RNAs by site-specific cleavage of repeat sequences in precursor transcripts. CRISPR repeats differ widely in both sequence and structure, with varying propensity to form hairpin folds immediately preceding the cleavage site. To investigate the evolution of distinct mechanisms for the recognition of diverse CRISPR repeats by Cas6 enzymes, we determined crystal structures of two Thermus thermophilus Cas6 enzymes both alone and bound to substrate and product RNAs. These structures show how the scaffold common to all Cas6 endonucleases has evolved two binding sites with distinct modes of RNA recognition: one specific for a hairpin fold and the other for a single-stranded 5'-terminal segment preceding the hairpin. These findings explain how divergent Cas6 enzymes have emerged to mediate highly selective pre-CRISPR-derived RNA processing across diverse CRISPR systems. C1 [Niewoehner, Ole; Jinek, Martin; Doudna, Jennifer A.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Jinek, Martin; Doudna, Jennifer A.] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Doudna, JA (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. EM doudna@berkeley.edu OI Jinek, Martin/0000-0002-7601-210X FU Howard Hughes Medical Institute FX This work was supported by the Howard Hughes Medical Institute. Funding for open access charge: Howard Hughes Medical Institute. NR 44 TC 26 Z9 26 U1 2 U2 12 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS 2 BP 1341 EP 1353 DI 10.1093/nar/gkt922 PG 13 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5KS UT WOS:000331138100057 PM 24150936 ER PT J AU Cole, JR Wang, Q Fish, JA Chai, BL McGarrell, DM Sun, YN Brown, CT Porras-Alfaro, A Kuske, CR Tiedje, JM AF Cole, James R. Wang, Qiong Fish, Jordan A. Chai, Benli McGarrell, Donna M. Sun, Yanni Brown, C. Titus Porras-Alfaro, Andrea Kuske, Cheryl R. Tiedje, James M. TI Ribosomal Database Project: data and tools for high throughput rRNA analysis SO NUCLEIC ACIDS RESEARCH LA English DT Article ID NAIVE BAYESIAN CLASSIFIER; RARE BIOSPHERE; SEQUENCE; INFORMATION; TAXONOMY; GENERATION; PHYLOGENY; PIPELINE; ACCURATE; SEARCH AB Ribosomal Database Project (RDP; http://rdp.cme.msu.edu/) provides the research community with aligned and annotated rRNA gene sequence data, along with tools to allow researchers to analyze their own rRNA gene sequences in the RDP framework. RDP data and tools are utilized in fields as diverse as human health, microbial ecology, environmental microbiology, nucleic acid chemistry, taxonomy and phylogenetics. In addition to aligned and annotated collections of bacterial and archaeal small subunit rRNA genes, RDP now includes a collection of fungal large subunit rRNA genes. RDP tools, including Classifier and Aligner, have been updated to work with this new fungal collection. The use of high-throughput sequencing to characterize environmental microbial populations has exploded in the past several years, and as sequence technologies have improved, the sizes of environmental datasets have increased. With release 11, RDP is providing an expanded set of tools to facilitate analysis of high-throughput data, including both single-stranded and paired-end reads. In addition, most tools are now available as open source packages for download and local use by researchers with high-volume needs or who would like to develop custom analysis pipelines. C1 [Cole, James R.; Wang, Qiong; Fish, Jordan A.; Chai, Benli; McGarrell, Donna M.; Tiedje, James M.] Michigan State Univ, Ctr Microbial Ecol, E Lansing, MI 48824 USA. [Fish, Jordan A.; Sun, Yanni; Brown, C. Titus; Tiedje, James M.] Michigan State Univ, E Lansing, MI 48824 USA. [Porras-Alfaro, Andrea] Western Illinois Univ, Macomb, IL 61455 USA. [Kuske, Cheryl R.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. RP Cole, JR (reprint author), Michigan State Univ, Ctr Microbial Ecol, E Lansing, MI 48824 USA. EM colej@msu.edu OI Brown, C. Titus/0000-0001-6001-2677; Porras-Alfaro, Andrea/0000-0002-9053-7973 FU Office of Science (Biological and Environmental Research), US Department of Energy [DE-FG02-99ER62848, DE-SC0004601]; Bioenergy Center [DE-FC02-07ER64494]; US National Institute of Environmental Health Sciences Superfund Research Program [P42 ES004911]; National Science Foundation [DBI-0328255]; US Department of Agriculture National Institute of Food and Agriculture National Research Initiative [2008-35107-04542]; National Institute of Health Research Project [U01 HL098961]; Human Microbiome Project Demonstration Project [UH3 DK083993]; US Department of Energy FX Office of Science (Biological and Environmental Research), US Department of Energy [DE-FG02-99ER62848]. Additional support came from the Office of Science (Biological and Environmental Research), US Department of Energy [DE-SC0004601] and Bioenergy Center [DE-FC02-07ER64494]; the US National Institute of Environmental Health Sciences Superfund Research Program [P42 ES004911]; the National Science Foundation [DBI-0328255]; the US Department of Agriculture National Institute of Food and Agriculture National Research Initiative [2008-35107-04542]; the National Institute of Health Research Project [U01 HL098961] and Human Microbiome Project Demonstration Project [UH3 DK083993]. Funding for open access charge: US Department of Energy. NR 39 TC 382 Z9 394 U1 20 U2 141 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D633 EP D642 DI 10.1093/nar/gkt1244 PG 10 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800093 PM 24288368 ER PT J AU Fox, NK Brenner, SE Chandonia, JM AF Fox, Naomi K. Brenner, Steven E. Chandonia, John-Marc TI SCOPe: Structural Classification of Proteins-extended, integrating SCOP and ASTRAL data and classification of new structures SO NUCLEIC ACIDS RESEARCH LA English DT Article ID COMPENDIUM; ASSIGNMENT; SEQUENCES; GENOMICS AB Structural Classification of Proteins-extended (SCOPe, http://scop.berkeley.edu) is a database of protein structural relationships that extends the SCOP database. SCOP is a manually curated ordering of domains from the majority of proteins of known structure in a hierarchy according to structural and evolutionary relationships. Development of the SCOP 1.x series concluded with SCOP 1.75. The ASTRAL compendium provides several databases and tools to aid in the analysis of the protein structures classified in SCOP, particularly through the use of their sequences. SCOPe extends version 1.75 of the SCOP database, using automated curation methods to classify many structures released since SCOP 1.75. We have rigorously benchmarked our automated methods to ensure that they are as accurate as manual curation, though there are many proteins to which our methods cannot be applied. SCOPe is also partially manually curated to correct some errors in SCOP. SCOPe aims to be backward compatible with SCOP, providing the same parseable files and a history of changes between all stable SCOP and SCOPe releases. SCOPe also incorporates and updates the ASTRAL database. The latest release of SCOPe, 2.03, contains 59 514 Protein Data Bank (PDB) entries, increasing the number of structures classified in SCOP by 55% and including more than 65% of the protein structures in the PDB. C1 [Fox, Naomi K.; Brenner, Steven E.; Chandonia, John-Marc] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Brenner, Steven E.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. RP Brenner, SE (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. EM scope@compbio.berkeley.edu RI Brenner, Steven/A-8729-2008 OI Brenner, Steven/0000-0001-7559-6185 FU National Institutes of Health (NIH) through the US Department of Energy [R01-GM073109, DE-AC02-05CH11231] FX This work is supported by the National Institutes of Health (NIH) [R01-GM073109] through the US Department of Energy under Contract No. DE-AC02-05CH11231. Funding for open access charge: NIH [R01-GM073109]. NR 11 TC 103 Z9 105 U1 0 U2 11 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D304 EP D309 DI 10.1093/nar/gkt1240 PG 6 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800046 PM 24304899 ER PT J AU Grigoriev, IV Nikitin, R Haridas, S Kuo, A Ohm, R Otillar, R Riley, R Salamov, A Zhao, XL Korzeniewski, F Smirnova, T Nordberg, H Dubchak, I Shabalov, I AF Grigoriev, Igor V. Nikitin, Roman Haridas, Sajeet Kuo, Alan Ohm, Robin Otillar, Robert Riley, Robert Salamov, Asaf Zhao, Xueling Korzeniewski, Frank Smirnova, Tatyana Nordberg, Henrik Dubchak, Inna Shabalov, Igor TI MycoCosm portal: gearing up for 1000 fungal genomes SO NUCLEIC ACIDS RESEARCH LA English DT Article ID PROTEIN FAMILIES; DATABASE; RESOURCES; ALGORITHM; SEQUENCE; MODEL AB MycoCosm is a fungal genomics portal (http://jgi.doe.gov/fungi), developed by the US Department of Energy Joint Genome Institute to support integration, analysis and dissemination of fungal genome sequences and other 'omics' data by providing interactive web-based tools. MycoCosm also promotes and facilitates user community participation through the nomination of new species of fungi for sequencing, and the annotation and analysis of resulting data. By efficiently filling gaps in the Fungal Tree of Life, MycoCosm will help address important problems associated with energy and the environment, taking advantage of growing fungal genomics resources. C1 [Grigoriev, Igor V.; Nikitin, Roman; Haridas, Sajeet; Kuo, Alan; Ohm, Robin; Otillar, Robert; Riley, Robert; Salamov, Asaf; Zhao, Xueling; Korzeniewski, Frank; Smirnova, Tatyana; Nordberg, Henrik; Dubchak, Inna; Shabalov, Igor] US DOE, Joint Genome Inst, Walnut Creek, CA 94598 USA. RP Grigoriev, IV (reprint author), US DOE, Joint Genome Inst, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA. EM ivgrigoriev@lbl.gov RI Ohm, Robin/I-6689-2016 FU Office of Science, Office of Biological and Environmental Research, Life Sciences Division, US Department of Energy [DE-AC02-05CH11231]; US Department of Energy [DE-AC02-05CH11231] FX Director, Office of Science, Office of Biological and Environmental Research, Life Sciences Division, US Department of Energy [DE-AC02-05CH11231]. Funding for open access charge: US Department of Energy Contract [No. DE-AC02-05CH11231]. NR 36 TC 122 Z9 122 U1 5 U2 37 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D699 EP D704 DI 10.1093/nar/gkt1183 PG 6 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800103 PM 24297253 ER PT J AU Kohler, S Doelken, SC Mungall, CJ Bauer, S Firth, HV Bailleul-Forestier, I Black, GCM Brown, DL Brudno, M Campbell, J FitzPatrick, DR Eppig, JT Jackson, AP Freson, K Girdea, M Helbig, I Hurst, JA Jahn, J Jackson, LG Kelly, AM Ledbetter, DH Mansour, S Martin, CL Moss, C Mumford, A Ouwehand, WH Park, SM Riggs, ER Scott, RH Sisodiya, S Van Vooren, S Wapner, RJ Wilkie, AOM Wright, CF Vulto-van Silfhout, AT de Leeuw, N de Vries, BBA Washingthon, NL Smith, CL Westerfield, M Schofield, P Ruef, BJ Gkoutos, GV Haendel, M Smedley, D Lewis, SE Robinson, PN AF Koehler, Sebastian Doelken, Sandra C. Mungall, Christopher J. Bauer, Sebastian Firth, Helen V. Bailleul-Forestier, Isabelle Black, Graeme C. M. Brown, Danielle L. Brudno, Michael Campbell, Jennifer FitzPatrick, David R. Eppig, Janan T. Jackson, Andrew P. Freson, Kathleen Girdea, Marta Helbig, Ingo Hurst, Jane A. Jaehn, Johanna Jackson, Laird G. Kelly, Anne M. Ledbetter, David H. Mansour, Sahar Martin, Christa L. Moss, Celia Mumford, Andrew Ouwehand, Willem H. Park, Soo-Mi Riggs, Erin Rooney Scott, Richard H. Sisodiya, Sanjay Van Vooren, Steven Wapner, Ronald J. Wilkie, Andrew O. M. Wright, Caroline F. Vulto-van Silfhout, Anneke T. de Leeuw, Nicole de Vries, Bert B. A. Washingthon, Nicole L. Smith, Cynthia L. Westerfield, Monte Schofield, Paul Ruef, Barbara J. Gkoutos, Georgios V. Haendel, Melissa Smedley, Damian Lewis, Suzanna E. Robinson, Peter N. TI The Human Phenotype Ontology project: linking molecular biology and disease through phenotype data SO NUCLEIC ACIDS RESEARCH LA English DT Article ID INTERNATIONAL STANDARDS; GENE DISCOVERY; INFORMATICS; INTEGRATION; EVOLUTION; MEDICINE; SEARCHES AB The Human Phenotype Ontology (HPO) project, available at http://www.human-phenotype-ontology.org, provides a structured, comprehensive and well-defined set of 10,088 classes (terms) describing human phenotypic abnormalities and 13,326 subclass relations between the HPO classes. In addition we have developed logical definitions for 46% of all HPO classes using terms from ontologies for anatomy, cell types, function, embryology, pathology and other domains. This allows interoperability with several resources, especially those containing phenotype information on model organisms such as mouse and zebrafish. Here we describe the updated HPO database, which provides annotations of 7,278 human hereditary syndromes listed in OMIM, Orphanet and DECIPHER to classes of the HPO. Various meta-attributes such as frequency, references and negations are associated with each annotation. Several large-scale projects worldwide utilize the HPO for describing phenotype information in their datasets. We have therefore generated equivalence mappings to other phenotype vocabularies such as LDDB, Orphanet, MedDRA, UMLS and phenoDB, allowing integration of existing datasets and interoperability with multiple biomedical resources. We have created various ways to access the HPO database content using flat files, a MySQL database, and Web-based tools. All data and documentation on the HPO project can be found online. C1 [Koehler, Sebastian; Doelken, Sandra C.; Bauer, Sebastian; Robinson, Peter N.] Charite, Inst Med Genet & Human Genet, D-13353 Berlin, Germany. [Koehler, Sebastian; Robinson, Peter N.] Charite, Berlin Brandenburg Ctr Regenerat Therapies, D-13353 Berlin, Germany. [Mungall, Christopher J.; Washingthon, Nicole L.; Lewis, Suzanna E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Firth, Helen V.; Ouwehand, Willem H.; Wright, Caroline F.; Smedley, Damian] Wellcome Trust Sanger Inst, Hinxton CB10 1SA, Cambs, England. [Firth, Helen V.; Park, Soo-Mi] Univ Cambridge, Addenbrookes Hosp, Dept Med Genet, Cambridge CB2 2QQ, England. [Bailleul-Forestier, Isabelle] Univ Toulouse 3, Fac Chirurg Dent, CHU Toulouse, F-31062 Toulouse, France. [Black, Graeme C. M.] Cent Manchester Univ Hosp NHS Fdn Trust, Manchester Acad Hlth Sci Ctr, Ctr Genom Med, Manchester, Lancs, England. [Black, Graeme C. M.] Univ Manchester, MAHSC, Fac Med & Human Sci, Inst Human Dev,Ctr Genom Med, Manchester M13 9WL, Lancs, England. [Brown, Danielle L.; Campbell, Jennifer] Newcastle Univ, Inst Med Genet, Newcastle Upon Tyne NE1 3BZ, Tyne & Wear, England. [Brudno, Michael; Girdea, Marta] Univ Toronto, Dept Comp Sci, Toronto, ON M5S 1A1, Canada. [Brudno, Michael; Girdea, Marta] Hosp Sick Children, Ctr Computat Med, Toronto, ON M5G 1X8, Canada. [Campbell, Jennifer] Leeds Teaching Hosp NHS Trust, Dept Clin Genet, Leeds LS2 9NS, W Yorkshire, England. [FitzPatrick, David R.; Jackson, Andrew P.] Univ Edinburgh, MRC Inst Genet & Mol Med, MRC Human Genet Unit, Edinburgh EH4 2XU, Midlothian, Scotland. [Eppig, Janan T.; Smith, Cynthia L.; Schofield, Paul] Jackson Lab, Bar Harbor, ME 04609 USA. [Freson, Kathleen] Univ Leuven, Ctr Mol & Vasc Biol, Louvain, Belgium. [Helbig, Ingo; Jaehn, Johanna] Univ Med Ctr Schleswig Holstein, Dept Neuropediat, D-24105 Kiel, Germany. [Hurst, Jane A.] Great Ormond St Hosp Sick Children, NE Thames Genet Serv, London WC1N 3JH, England. [Jackson, Laird G.] Drexel Univ, Coll Med, Philadelphia, PA 19102 USA. [Kelly, Anne M.; Ouwehand, Willem H.] Univ Cambridge, Dept Haematol, Cambridge CB2 0PT, England. [Kelly, Anne M.; Ouwehand, Willem H.] NHS Blood & Transplant Cambridge, Cambridge CB2 0PT, England. [Ledbetter, David H.; Martin, Christa L.; Riggs, Erin Rooney] Geisinger Hlth Syst, Autism & Dev Med Inst, Danville, PA 17822 USA. [Mansour, Sahar] St Georges Healthcare NHS Trust, SW Thames Reg Genet Serv, London SW17 0RE, England. [Moss, Celia] Birmingham Childrens Hosp, Dept Dermatol, Birmingham, W Midlands, England. [Mumford, Andrew] Univ Bristol, Bristol Heart Inst, Bristol, Avon, England. [Scott, Richard H.] Great Ormond St Hosp Sick Children, Dept Clin Genet, London, England. [Scott, Richard H.] UCL Inst Child Hlth, Clin & Mol Genet Unit, London, England. [Sisodiya, Sanjay] UCL Inst Neurol, Dept Clin & Expt Epilepsy, London, England. [Van Vooren, Steven] Cartagenia, Louvain, Belgium. [Wapner, Ronald J.] Columbia Univ, Med Ctr, Dept Obstet & Gynecol, New York, NY 10032 USA. [Wilkie, Andrew O. M.] Univ Oxford, John Radcliffe Hosp, Weatherall Inst Mol Med, Oxford OX3 9DS, England. [Vulto-van Silfhout, Anneke T.; de Leeuw, Nicole; de Vries, Bert B. A.] Radboud Univ Nijmegen, Med Ctr, Dept Human Genet, NL-6500 HB Nijmegen, Netherlands. [Westerfield, Monte; Ruef, Barbara J.] Univ Oregon, ZFIN, Eugene, OR 97403 USA. [Schofield, Paul] Dept Physiol Dev & Neurosci, Cambridge CB2 3EG, England. [Gkoutos, Georgios V.] Aberystwyth Univ, Dept Comp Sci, Aberystwyth SY23 3DB, Ceredigion, Wales. [Haendel, Melissa] Oregon Hlth & Sci Univ, Dept Med Informat & Clin Epidemiol, Portland, OR 97239 USA. [Robinson, Peter N.] Max Planck Inst Mol Genet, D-14195 Berlin, Germany. RP Kohler, S (reprint author), Charite, Inst Med Genet & Human Genet, Augustenburger Pl 1, D-13353 Berlin, Germany. EM sebastian.koehler@charite.de; peter.robinson@charite.de RI Kohler, Sebastian/A-2029-2012; Smith, Cynthia/A-5646-2009; Leeuw, N./L-4480-2015; Wright, Caroline/N-5355-2015; Vulto-van Silfhout, Anneke/H-4199-2015; Jackson, Andrew/D-3442-2009; OI Black, Graeme/0000-0001-8727-6592; Kohler, Sebastian/0000-0002-5316-1399; Smith, Cynthia/0000-0003-3691-0324; Ruef, Barbara/0000-0001-8690-979X; Lewis, Suzanna/0000-0002-8343-612X; Jackson, Andrew/0000-0002-8739-2646; Wilkie, Andrew/0000-0002-2972-5481; Wright, Caroline/0000-0003-2958-5076; Ouwehand, Willem/0000-0002-7744-1790; FitzPatrick, David R./0000-0003-4861-969X FU Deutsche Forschungsgemeinschaft [DFG] [RO 2005/4-2]; Bundesministerium fur Bildung und Forschung [BMBF] [0313911]; European Community [602300]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Institutes of Health [HG000330, U41-HG002659, R01-HG004838, R24-OD011883]; National Institute for Health Research University College London Hospitals Biomedical Research Centre FX The Deutsche Forschungsgemeinschaft [DFG RO 2005/4-2]; Bundesministerium fur Bildung und Forschung [BMBF project number 0313911]; the European Community's Seventh Framework Programme [Grant Agreement 602300; SYBIL]. Additional support was received from the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under [Contract No. DE-AC02-05CH11231]; the MGD grant from the National Institutes of Health [HG000330]; the ZFIN grant from the National Institutes of Health [U41-HG002659]; National Institutes of Health [R01-HG004838 and R24-OD011883]; National Institute for Health Research University College London Hospitals Biomedical Research Centre. Funding for open access charge: Institutional support. NR 35 TC 179 Z9 181 U1 3 U2 30 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D966 EP D974 DI 10.1093/nar/gkt1026 PG 9 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800142 PM 24217912 ER PT J AU Mao, XZ Ma, Q Zhou, C Chen, X Zhang, HY Yang, JC Mao, FL Lai, W Xu, Y AF Mao, Xizeng Ma, Qin Zhou, Chuan Chen, Xin Zhang, Hanyuan Yang, Jincai Mao, Fenglou Lai, Wei Xu, Ying TI DOOR 2.0: presenting operons and their functions through dynamic and integrated views SO NUCLEIC ACIDS RESEARCH LA English DT Article ID ESCHERICHIA-COLI; DATABASE; GENOMES; INFORMATION; CONSERVATION; PREDICTION; DISCOVERY; ACCURATE; ODB AB We have recently developed a new version of the DOOR operon database, DOOR 2.0, which is available online at http://csbl.bmb.uga.edu/DOOR/ and will be updated on a regular basis. DOOR 2.0 contains genome-scale operons for 2072 prokaryotes with complete genomes, three times the number of genomes covered in the previous version published in 2009. DOOR 2.0 has a number of new features, compared with its previous version, including (i) more than 250 000 transcription units, experimentally validated or computationally predicted based on RNA-seq data, providing a dynamic functional view of the underlying operons; (ii) an integrated operon-centric data resource that provides not only operons for each covered genome but also their functional and regulatory information such as their cis-regulatory binding sites for transcription initiation and termination, gene expression levels estimated based on RNA-seq data and conservation information across multiple genomes; (iii) a high-performance web service for online operon prediction on user-provided genomic sequences; (iv) an intuitive genome browser to support visualization of user-selected data; and (v) a keyword-based Google-like search engine for finding the needed information intuitively and rapidly in this database. C1 [Mao, Xizeng; Ma, Qin; Zhou, Chuan; Chen, Xin; Zhang, Hanyuan; Mao, Fenglou; Lai, Wei; Xu, Ying] Univ Georgia, Dept Biochem & Mol Biol, Computat Syst Biol Lab, Athens, GA 30602 USA. [Mao, Xizeng; Ma, Qin; Zhou, Chuan; Chen, Xin; Zhang, Hanyuan; Mao, Fenglou; Lai, Wei; Xu, Ying] Univ Georgia, Inst Bioinformat, Athens, GA 30602 USA. [Mao, Xizeng; Ma, Qin; Xu, Ying] Oak Ridge Natl Lab, BioEnergy Sci Ctr BESC, Oak Ridge, TN 37831 USA. [Zhou, Chuan] Shandong Univ, Sch Math, Jinan 250100, Shandong, Peoples R China. [Chen, Xin; Zhang, Hanyuan; Xu, Ying] Jilin Univ, Coll Comp Sci & Technol, Changchun 130012, Jilin, Peoples R China. [Yang, Jincai] Cent China Normal Univ, Coll Comp Sci, Wuhan 430079, Hubei, Peoples R China. RP Xu, Y (reprint author), Univ Georgia, Dept Biochem & Mol Biol, Computat Syst Biol Lab, Athens, GA 30602 USA. EM xyn@bmb.uga.edu RI Ma, Qin/O-1525-2013 OI Ma, Qin/0000-0002-3264-8392 FU National Science Foundation [DEB-0830024]; DOE BioEnergy Science Center [DE-PS02-717 06ER64304, DOE 4000063512]; Office of Biological and Environmental Research in the Department of Energy Office of Science FX National Science Foundation [DEB-0830024]; DOE BioEnergy Science Center [contract no. DE-PS02-717 06ER64304] [DOE 4000063512], which is supported by the Office of Biological and Environmental Research in the Department of Energy Office of Science. Funding for open access charge: National Science Foundation [DEB-0830024] and the DOE BioEnergy Science Center [contract no. DE-PS02-717 06ER64304] [DOE 4000063512]. NR 26 TC 36 Z9 36 U1 1 U2 16 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D654 EP D659 DI 10.1093/nar/gkt1048 PG 6 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800096 PM 24214966 ER PT J AU Markowitz, VM Chen, IMA Chu, K Szeto, E Palaniappan, K Pillay, M Ratner, A Huang, JH Pagani, I Tringe, S Huntemann, M Billis, K Varghese, N Tennessen, K Mavromatis, K Pati, A Ivanova, NN Kyrpides, NC AF Markowitz, Victor M. Chen, I-Min A. Chu, Ken Szeto, Ernest Palaniappan, Krishna Pillay, Manoj Ratner, Anna Huang, Jinghua Pagani, Ioanna Tringe, Susannah Huntemann, Marcel Billis, Konstantinos Varghese, Neha Tennessen, Kristin Mavromatis, Konstantinos Pati, Amrita Ivanova, Natalia N. Kyrpides, Nikos C. TI IMG/M 4 version of the integrated metagenome comparative analysis system SO NUCLEIC ACIDS RESEARCH LA English DT Article ID IDENTIFICATION; SEQUENCES; DATABASE; RECOGNITION; PHYLOGENY; PROJECTS; REPEATS; GENES AB IMG/M (http://img.jgi.doe.gov/m) provides support for comparative analysis of microbial community aggregate genomes (metagenomes) in the context of a comprehensive set of reference genomes from all three domains of life, as well as plasmids, viruses and genome fragments. IMG/M's data content and analytical tools have expanded continuously since its first version was released in 2007. Since the last report published in the 2012 NAR Database Issue, IMG/M's database architecture, annotation and data integration pipelines and analysis tools have been extended to copewith the rapid growth in the number and size of metagenome data sets handled by the system. IMG/M data marts provide support for the analysis of publicly available genomes, expert review of metagenome annotations (IMG/M ER: http://img.jgi.doe.gov/mer) and Human Microbiome Project (HMP)-specific metagenome samples (IMG/M HMP: http://img.jgi.doe.gov/imgm_hmp). C1 [Markowitz, Victor M.; Chen, I-Min A.; Chu, Ken; Szeto, Ernest; Palaniappan, Krishna; Pillay, Manoj; Ratner, Anna; Huang, Jinghua] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Biol Data Management & Technol Ctr, Berkeley, CA 94720 USA. [Pagani, Ioanna; Tringe, Susannah; Huntemann, Marcel; Billis, Konstantinos; Varghese, Neha; Tennessen, Kristin; Mavromatis, Konstantinos; Pati, Amrita; Ivanova, Natalia N.; Kyrpides, Nikos C.] Joint Genome Inst, Dept Energy, Microbial Genome & Metagenome Program, Walnut Creek, CA 94598 USA. RP Markowitz, VM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Biol Data Management & Technol Ctr, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM VMMarkowitz@lbl.gov; nckyrpides@lbl.gov RI Kyrpides, Nikos/A-6305-2014; OI Kyrpides, Nikos/0000-0002-6131-0462; Billis, Konstantinos/0000-0001-8568-4306 FU Office of Science, Office of Biological and Environmental Research, Life Sciences Division, US Department of Energy [DE-AC02-05CH11231]; Office of Science of the US Department of Energy [DE-AC02-05CH11231]; US National Institutes of Health Data Analysis and Coordination Center [U01-HG004866]; University of California FX Director, Office of Science, Office of Biological and Environmental Research, Life Sciences Division, US Department of Energy under Contract No. [DE-AC02-05CH11231]. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. [DE-AC02-05CH11231]. The IMG/M-HMP system is supported by the US National Institutes of Health Data Analysis and Coordination Center contract [U01-HG004866]. Funding for open access charge: University of California. NR 22 TC 79 Z9 84 U1 1 U2 29 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D568 EP D573 DI 10.1093/nar/gkt919 PG 6 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800084 PM 24136997 ER PT J AU Markowitz, VM Chen, IMA Palaniappan, K Chu, K Szeto, E Pillay, M Ratner, A Huang, JH Woyke, T Huntemann, M Anderson, I Billis, K Varghese, N Mavromatis, K Pati, A Ivanova, NN Kyrpides, NC AF Markowitz, Victor M. Chen, I-Min A. Palaniappan, Krishna Chu, Ken Szeto, Ernest Pillay, Manoj Ratner, Anna Huang, Jinghua Woyke, Tanja Huntemann, Marcel Anderson, Iain Billis, Konstantinos Varghese, Neha Mavromatis, Konstantinos Pati, Amrita Ivanova, Natalia N. Kyrpides, Nikos C. TI IMG 4 version of the integrated microbial genomes comparative analysis system SO NUCLEIC ACIDS RESEARCH LA English DT Article ID RNA GENES; DATABASE; ANNOTATION; IDENTIFICATION; RECOGNITION; REPEATS; TOOLS AB The Integrated Microbial Genomes (IMG) data warehouse integrates genomes from all three domains of life, as well as plasmids, viruses and genome fragments. IMG provides tools for analyzing and reviewing the structural and functional annotations of genomes in a comparative context. IMG's data content and analytical capabilities have increased continuously since its first version released in 2005. Since the last report published in the 2012 NAR Database Issue, IMG's annotation and data integration pipelines have evolved while new tools have been added for recording and analyzing single cell genomes, RNA Seq and biosynthetic cluster data. Different IMG datamarts provide support for the analysis of publicly available genomes (IMG/W: http://img.jgi.doe.gov/w), expert review of genome annotations (IMG/ER: http://img.jgi.doe.gov/er) and teaching and training in the area of microbial genome analysis (IMG/EDU: http://img.jgi.doe.gov/edu). C1 [Markowitz, Victor M.; Chen, I-Min A.; Palaniappan, Krishna; Chu, Ken; Szeto, Ernest; Pillay, Manoj; Ratner, Anna; Huang, Jinghua] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Biol Data Management & Technol Ctr, Berkeley, CA 94720 USA. [Woyke, Tanja; Huntemann, Marcel; Anderson, Iain; Billis, Konstantinos; Varghese, Neha; Mavromatis, Konstantinos; Pati, Amrita; Ivanova, Natalia N.; Kyrpides, Nikos C.] Joint Genome Inst, Dept Energy, Microbial Genome & Metagenome Program, Walnut Creek, CA 94598 USA. RP Kyrpides, NC (reprint author), Joint Genome Inst, Dept Energy, Microbial Genome & Metagenome Program, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA. EM VMMarkowitz@lbl.gov; nckyrpides@lbl.gov RI Kyrpides, Nikos/A-6305-2014; OI Kyrpides, Nikos/0000-0002-6131-0462; Billis, Konstantinos/0000-0001-8568-4306 FU Office of Science, Office of Biological and Environmental Research, Life Sciences Division, U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; University of California FX The Director, Office of Science, Office of Biological and Environmental Research, Life Sciences Division, U.S. Department of Energy under Contract No. [DE-AC02-05CH11231]; This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. [DE-AC02-05CH11231]. Funding for open access charge: University of California. NR 31 TC 193 Z9 196 U1 3 U2 19 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D560 EP D567 DI 10.1093/nar/gkt963 PG 8 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800083 PM 24165883 ER PT J AU Nordberg, H Cantor, M Dusheyko, S Hua, S Poliakov, A Shabalov, I Smirnova, T Grigoriev, IV Dubchak, I AF Nordberg, Henrik Cantor, Michael Dusheyko, Serge Hua, Susan Poliakov, Alexander Shabalov, Igor Smirnova, Tatyana Grigoriev, Igor V. Dubchak, Inna TI The genome portal of the Department of Energy Joint Genome Institute: 2014 updates SO NUCLEIC ACIDS RESEARCH LA English DT Article ID COMPARATIVE-ANALYSIS SYSTEM; DATABASE AB The U. S. Department of Energy (DOE) Joint Genome Institute (JGI), a national user facility, serves the diverse scientific community by providing integrated high-throughput sequencing and computational analysis to enable system-based scientific approaches in support of DOE missions related to clean energy generation and environmental characterization. The JGI Genome Portal (http://genome.jgi.doe.gov) provides unified access to all JGI genomic databases and analytical tools. The JGI maintains extensive data management systems and specialized analytical capabilities to manage and interpret complex genomic data. A user can search, download and explore multiple data sets available for all DOE JGI sequencing projects including their status, assemblies and annotations of sequenced genomes. Here we describe major updates of the Genome Portal in the past 2 years with a specific emphasis on efficient handling of the rapidly growing amount of diverse genomic data accumulated in JGI. C1 [Nordberg, Henrik; Cantor, Michael; Dusheyko, Serge; Hua, Susan; Poliakov, Alexander; Shabalov, Igor; Smirnova, Tatyana; Grigoriev, Igor V.; Dubchak, Inna] Dept Energy Joint Genome Inst, Walnut Creek, CA 94598 USA. RP Dubchak, I (reprint author), Dept Energy Joint Genome Inst, Walnut Creek, CA 94598 USA. EM ildubchak@lbl.gov FU Office of Science, Office of Biological and Environmental Research, Life Sciences Division, U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy [DE-AC02-05CH11231] FX Director, Office of Science, Office of Biological and Environmental Research, Life Sciences Division, U.S. Department of Energy [DE-AC02-05CH11231]. Funding for open access charge: U.S. Department of Energy Contract [DE-AC02-05CH11231]. NR 7 TC 85 Z9 87 U1 3 U2 19 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D26 EP D31 DI 10.1093/nar/gkt1069 PG 6 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800004 PM 24225321 ER PT J AU Overbeek, R Olson, R Pusch, GD Olsen, GJ Davis, JJ Disz, T Edwards, RA Gerdes, S Parrello, B Shukla, M Vonstein, V Wattam, AR Xia, FF Stevens, R AF Overbeek, Ross Olson, Robert Pusch, Gordon D. Olsen, Gary J. Davis, James J. Disz, Terry Edwards, Robert A. Gerdes, Svetlana Parrello, Bruce Shukla, Maulik Vonstein, Veronika Wattam, Alice R. Xia, Fangfang Stevens, Rick TI The SEED and the Rapid Annotation of microbial genomes using Subsystems Technology (RAST) SO NUCLEIC ACIDS RESEARCH LA English DT Article ID ESCHERICHIA-COLI K-12; DATABASE; RESOURCE; DNA; GENERATION; SEQUENCE; GENES; SETS AB In 2004, the SEED (http://pubseed.theseed.org/) was created to provide consistent and accurate genome annotations across thousands of genomes and as a platform for discovering and developing de novo annotations. The SEED is a constantly updated integration of genomic data with a genome database, web front end, API and server scripts. It is used by many scientists for predicting gene functions and discovering new pathways. In addition to being a powerful database for bioinformatics research, the SEED also houses subsystems (collections of functionally related protein families) and their derived FIGfams (protein families), which represent the core of the RAST annotation engine (http://rast.nmpdr.org/). When a new genome is submitted to RAST, genes are called and their annotations are made by comparison to the FIGfam collection. If the genome is made public, it is then housed within the SEED and its proteins populate the FIGfam collection. This annotation cycle has proven to be a robust and scalable solution to the problem of annotating the exponentially increasing number of genomes. To date, >12 000 users worldwide have annotated >60 000 distinct genomes using RAST. Here we describe the interconnectedness of the SEED database and RAST, the RAST annotation pipeline and updates to both resources. C1 [Overbeek, Ross; Pusch, Gordon D.; Gerdes, Svetlana; Parrello, Bruce; Vonstein, Veronika] Fellowship Interpretat Genomes, Burr Ridge, IL 60527 USA. [Overbeek, Ross; Olson, Robert; Davis, James J.; Disz, Terry; Gerdes, Svetlana; Parrello, Bruce; Vonstein, Veronika; Xia, Fangfang] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA. [Olson, Robert; Davis, James J.; Disz, Terry; Xia, Fangfang; Stevens, Rick] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Olsen, Gary J.] Univ Illinois, Dept Microbiol, Urbana, IL 61801 USA. [Edwards, Robert A.] San Diego State Univ, Dept Comp Sci, San Diego, CA 92182 USA. [Shukla, Maulik; Wattam, Alice R.] Virginia Tech, Virginia Bioinformat Inst, Blacksburg, VA 24060 USA. [Stevens, Rick] Argonne Natl Lab, Argonne, IL 60439 USA. [Stevens, Rick] Univ Chicago, Dept Comp Sci, Chicago, IL 60637 USA. RP Vonstein, V (reprint author), Fellowship Interpretat Genomes, Burr Ridge, IL 60527 USA. EM veronika@thefig.info FU United States National Institute of Allergy and Infectious Diseases; National Institutes of Health; Department of Health and Human Service [HHSN272200900040C]; National Science Foundation [DBI-0850546]; Office of Science, Office of Biological and Environmental Research, of the United States Department of Energy as part of the DOE Systems Biology Knowledgebase [DE-AC02-06CH11357]; United States National Science Foundation from the NSF Division of Biological Infrastructure (the PhAnToMe project) [DBI-0850356]; National Institute of Allergy and Infectious Diseases FX United States National Institute of Allergy and Infectious Diseases, National Institutes of Health, Department of Health and Human Service [HHSN272200900040C], the National Science Foundation Grant [DBI-0850546], as well as the Office of Science, Office of Biological and Environmental Research, of the United States Department of Energy [DE-AC02-06CH11357], as part of the DOE Systems Biology Knowledgebase. United States National Science Foundation Grant [DBI-0850356] (to R. A. E.) from the NSF Division of Biological Infrastructure (the PhAnToMe project). Funding for open access charge: National Institute of Allergy and Infectious Diseases. NR 34 TC 372 Z9 377 U1 17 U2 70 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D206 EP D214 DI 10.1093/nar/gkt1226 PG 9 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800032 PM 24293654 ER PT J AU Pieper, U Webb, BM Dong, GQ Schneidman-Duhovny, D Fan, H Kim, SJ Khuri, N Spill, YG Weinkam, P Hammel, M Tainer, JA Nilges, M Sali, A AF Pieper, Ursula Webb, Benjamin M. Dong, Guang Qiang Schneidman-Duhovny, Dina Fan, Hao Kim, Seung Joong Khuri, Natalia Spill, Yannick G. Weinkam, Patrick Hammel, Michal Tainer, John A. Nilges, Michael Sali, Andrej TI ModBase, a database of annotated comparative protein structure models and associated resources SO NUCLEIC ACIDS RESEARCH LA English DT Article ID X-RAY-SCATTERING; AMINO-ACID INDEXES; HIV-1 PROTEASE; STRUCTURE PREDICTION; DRUG DISCOVERY; CRYSTAL-STRUCTURES; WEB SERVER; DATA-BANK; COMPUTATION; INHIBITORS AB ModBase (http://salilab.org/modbase) is a database of annotated comparative protein structure models. The models are calculated by ModPipe, an automated modeling pipeline that relies primarily on Modeller for fold assignment, sequence-structure alignment, model building and model assessment (http://salilab.org/modeller/). ModBase currently contains almost 30 million reliable models for domains in 4.7 million unique protein sequences. ModBase allows users to compute or update comparative models on demand, through an interface to the ModWeb modeling server (http://salilab.org/modweb). ModBase models are also available through the Protein Model Portal (http://www.proteinmodelportal.org/). Recently developed associated resources include the AllosMod server for modeling ligand-induced protein dynamics (http://salilab.org/allosmod), the AllosMod-FoXS server for predicting a structural ensemble that fits an SAXS profile (http://salilab.org/allosmod-foxs), the FoXSDock server for protein-protein docking filtered by an SAXS profile (http://salilab.org/foxsdock), the SAXS Merge server for automatic merging of SAXS profiles (http://salilab.org/saxsmerge) and the Pose & Rank server for scoring protein-ligand complexes (http://salilab.org/poseandrank). In this update, we also highlight two applications of ModBase: a PSI: Biology initiative to maximize the structural coverage of the human alpha-helical transmembrane proteome and a determination of structural determinants of human immunodeficiency virus-1 protease specificity. C1 [Pieper, Ursula; Webb, Benjamin M.; Dong, Guang Qiang; Schneidman-Duhovny, Dina; Fan, Hao; Kim, Seung Joong; Khuri, Natalia; Weinkam, Patrick; Sali, Andrej] Univ Calif San Francisco, Dept Bioengn & Therapeut Sci, Calif Inst Quantitat Biosci, San Francisco, CA 94158 USA. [Pieper, Ursula; Webb, Benjamin M.; Dong, Guang Qiang; Schneidman-Duhovny, Dina; Fan, Hao; Kim, Seung Joong; Khuri, Natalia; Weinkam, Patrick; Sali, Andrej] Univ Calif San Francisco, Dept Pharmaceut Chem, Calif Inst Quantitat Biosci, San Francisco, CA 94158 USA. [Khuri, Natalia] Univ Calif San Francisco, Grad Grp Biophys, San Francisco, CA 94158 USA. [Spill, Yannick G.; Nilges, Michael] Inst Pasteur, Struct Biol & Chem Dept, Struct Bioinformat Unit, F-75015 Paris, France. [Spill, Yannick G.] Univ Paris 07, Ecole Doctorale iViv, F-75013 Paris, France. [Hammel, Michal] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Tainer, John A.] Scripps Res Inst, Skaggs Inst Chem Biol, Dept Mol Biol, La Jolla, CA 92037 USA. [Tainer, John A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Mol Biol, Div Life Sci, Berkeley, CA 94720 USA. RP Sali, A (reprint author), Univ Calif San Francisco, Dept Bioengn & Therapeut Sci, Calif Inst Quantitat Biosci, Byers Hall Mission Bay,Off 503B,1700 4th St, San Francisco, CA 94158 USA. EM sali@salilab.org RI Nilges, Michael/E-4803-2011; Spill, Yannick/I-5485-2015; OI Nilges, Michael/0000-0002-1451-8092; Spill, Yannick/0000-0002-7979-0038; Pieper, Ursula/0000-0002-3168-8122 FU National Institutes of Health [U54 GM094662, U54 GM094625, U54 GM093342, MINOS R01GM105404]; Sandler Family Supporting Foundation; Department of Energy Lawrence Berkeley National Lab IDAT program; European Union [FP7-IDEAS-ERC 294809]; NIGMS [P41-GM103311]; NIH FX National Institutes of Health [U54 GM094662, U54 GM094625, U54 GM093342, MINOS R01GM105404 to J.A.T. and M.H.]; Sandler Family Supporting Foundation (A.S.); Department of Energy Lawrence Berkeley National Lab IDAT program (to J.A.T. and M.H.); European Union [FP7-IDEAS-ERC 294809 to M.N.]. The authors thank Tom Ferrin and the UCSF Resource for Biocomputing, Visualization and Informatics for making UCSF Chimera (supported by [NIGMS P41-GM103311]) available to the ModBase database and tools. Funding for open access charge: NIH. NR 109 TC 43 Z9 46 U1 3 U2 29 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D336 EP D346 DI 10.1093/nar/gkt1144 PG 11 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800051 PM 24271400 ER PT J AU Turkarslan, S Wurtmann, EJ Wu, WJ Jiang, N Bare, JC Foley, K Reiss, DJ Novichkov, P Baliga, NS AF Turkarslan, Serdar Wurtmann, Elisabeth J. Wu, Wei-Ju Jiang, Ning Bare, J. Christopher Foley, Karen Reiss, David J. Novichkov, Pavel Baliga, Nitin S. TI Network portal: a database for storage, analysis and visualization of biological networks SO NUCLEIC ACIDS RESEARCH LA English DT Article ID DATA SETS; TRANSCRIPTIONAL REGULATION; REGULATORY NETWORKS; COMPARATIVE GENOMICS; FUNCTIONAL GENOMICS; INTEGRATED-SYSTEM; ESCHERICHIA-COLI; PREDICTIVE MODEL; OMICS DATA; INFERENCE AB The ease of generating high-throughput data has enabled investigations into organismal complexity at the systems level through the inference of networks of interactions among the various cellular components ( genes, RNAs, proteins and metabolites). The wider scientific community, however, currently has limited access to tools for network inference, visualization and analysis because these tasks often require advanced computational knowledge and expensive computing resources. We have designed the network portal (http://networks.systemsbiology.net) to serve as a modular database for the integration of user uploaded and public data, with inference algorithms and tools for the storage, visualization and analysis of biological networks. The portal is fully integrated into the Gaggle framework to seamlessly exchange data with desktop and web applications and to allow the user to create, save and modify workspaces, and it includes social networking capabilities for collaborative projects. While the current release of the database contains networks for 13 prokaryotic organisms from diverse phylogenetic clades (4678 co-regulated gene modules, 3466 regulators and 9291 cis-regulatory motifs), it will be rapidly populated with prokaryotic and eukaryotic organisms as relevant data become available in public repositories and through user input. The modular architecture, simple data formats and open API support community development of the portal. C1 [Turkarslan, Serdar; Wurtmann, Elisabeth J.; Wu, Wei-Ju; Jiang, Ning; Bare, J. Christopher; Foley, Karen; Reiss, David J.; Baliga, Nitin S.] Inst Syst Biol, Seattle, WA 98109 USA. [Novichkov, Pavel] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Baliga, NS (reprint author), Inst Syst Biol, Seattle, WA 98109 USA. EM nitin.baliga@systemsbiology.org OI Bare, J. Christopher/0000-0003-1006-1491 FU Enabling a Systems Biology Knowledgebase with Gaggle and Firegoose [DE-FG02-04ER63807]; ENIGMA, Ecosystems and Networks Integrated with Genes and Molecular Assemblies; Scientific Focus Area Program at Lawrence Berkeley National Laboratory (Office of Science, Office of Biological and Environmental Research of the US Department of Energy [DE-AC02-05CH11231] FX Funding for open access charge: Enabling a Systems Biology Knowledgebase with Gaggle and Firegoose [DE-FG02-04ER63807]; ENIGMA, Ecosystems and Networks Integrated with Genes and Molecular Assemblies (http://enigma.lbl.gov), a Scientific Focus Area Program at Lawrence Berkeley National Laboratory (Office of Science, Office of Biological and Environmental Research of the US Department of Energy under Contract No. DE-AC02-05CH11231). NR 39 TC 11 Z9 12 U1 1 U2 9 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D184 EP D190 DI 10.1093/nar/gkt1190 PG 7 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800029 PM 24271392 ER PT J AU Wattam, AR Abraham, D Dalay, O Disz, TL Driscoll, T Gabbard, JL Gillespie, JJ Gough, R Hix, D Kenyon, R Machi, D Mao, CH Nordberg, EK Olson, R Overbeek, R Pusch, GD Shukla, M Schulman, J Stevens, RL Sullivan, DE Vonstein, V Warren, A Will, R Wilson, MJC Yoo, HS Zhang, CD Zhang, Y Sobral, BW AF Wattam, Alice R. Abraham, David Dalay, Oral Disz, Terry L. Driscoll, Timothy Gabbard, Joseph L. Gillespie, Joseph J. Gough, Roger Hix, Deborah Kenyon, Ronald Machi, Dustin Mao, Chunhong Nordberg, Eric K. Olson, Robert Overbeek, Ross Pusch, Gordon D. Shukla, Maulik Schulman, Julie Stevens, Rick L. Sullivan, Daniel E. Vonstein, Veronika Warren, Andrew Will, Rebecca Wilson, Meredith J. C. Yoo, Hyun Seung Zhang, Chengdong Zhang, Yan Sobral, Bruno W. TI PATRIC, the bacterial bioinformatics database and analysis resource SO NUCLEIC ACIDS RESEARCH LA English DT Article ID MOLECULAR INTERACTION DATABASE; ANTIBIOTIC-RESISTANCE GENES; INFECTIOUS-DISEASES; STRUCTURAL GENOMICS; PATHOGEN DATABASE; VIRULENCE FACTORS; DATA SETS; UPDATE; INTEGRATION; TOOLS AB The Pathosystems Resource Integration Center (PATRIC) is the all-bacterial Bioinformatics Resource Center (BRC) (http://www.patricbrc.org). A joint effort by two of the original National Institute of Allergy and Infectious Diseases-funded BRCs, PATRIC provides researchers with an online resource that stores and integrates a variety of data types [e. g. genomics, transcriptomics, protein-protein interactions (PPIs), three-dimensional protein structures and sequence typing data] and associated metadata. Datatypes are summarized for individual genomes and across taxonomic levels. All genomes in PATRIC, currently more than 10 000, are consistently annotated using RAST, the Rapid Annotations using Subsystems Technology. Summaries of different data types are also provided for individual genes, where comparisons of different annotations are available, and also include available transcriptomic data. PATRIC provides a variety of ways for researchers to find data of interest and a private workspace where they can store both genomic and gene associations, and their own private data. Both private and public data can be analyzed together using a suite of tools to perform comparative genomic or transcriptomic analysis. PATRIC also includes integrated information related to disease and PPIs. All the data and integrated analysis and visualization tools are freely available. This manuscript describes updates to the PATRIC since its initial report in the 2007 NAR Database Issue. C1 [Wattam, Alice R.; Abraham, David; Dalay, Oral; Driscoll, Timothy; Gabbard, Joseph L.; Gough, Roger; Hix, Deborah; Kenyon, Ronald; Machi, Dustin; Mao, Chunhong; Nordberg, Eric K.; Shukla, Maulik; Schulman, Julie; Sullivan, Daniel E.; Warren, Andrew; Will, Rebecca; Wilson, Meredith J. C.; Yoo, Hyun Seung; Zhang, Chengdong; Zhang, Yan; Sobral, Bruno W.] Virginia Tech, Virginia Bioinformat Inst, Blacksburg, VA 24060 USA. [Disz, Terry L.; Olson, Robert; Stevens, Rick L.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Disz, Terry L.; Olson, Robert; Overbeek, Ross] Argonne Natl Lab, Div Math & Comp Sci, Chicago, IL 60637 USA. [Gabbard, Joseph L.] Virginia Tech, Grado Dept Ind & Syst Engn, Blacksburg, VA 24060 USA. [Gillespie, Joseph J.] Univ Maryland, Sch Med, Dept Microbiol & Immunol, Baltimore, MD 21201 USA. [Overbeek, Ross; Pusch, Gordon D.; Vonstein, Veronika] Fellowship Interpretat Genomes, Burr Ridge, IL 60527 USA. [Stevens, Rick L.] Argonne Natl Lab, Chicago, IL 60637 USA. [Sobral, Bruno W.] Nestle Inst Hlth Sci SA, Lausanne, Switzerland. RP Wattam, AR (reprint author), Virginia Tech, Virginia Bioinformat Inst, Blacksburg, VA 24060 USA. EM wattam@vbi.vt.edu OI Driscoll, Timothy/0000-0002-5119-0372 FU National Institute of Allergy and Infectious Diseases, National Institutes of Health, Department of Health and Human Service [HHSN272200900040C] FX Funding for open access charge: National Institute of Allergy and Infectious Diseases, National Institutes of Health, Department of Health and Human Service [Contract No. HHSN272200900040C]. NR 39 TC 159 Z9 162 U1 6 U2 28 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2014 VL 42 IS D1 BP D581 EP D591 DI 10.1093/nar/gkt1099 PG 11 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA AA5LF UT WOS:000331139800086 PM 24225323 ER PT J AU Rodl, C Schleife, A AF Roedl, Claudia Schleife, Andre TI Photoemission spectra and effective masses of n- and p-type oxide semiconductors from first principles: ZnO, CdO, SnO2, MnO, and NiO SO PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE LA English DT Article DE density of states; doping; effective masses; oxide semiconductors; photoemission spectra; quasiparticle calculations ID TRANSPARENT CONDUCTING OXIDES; AUGMENTED-WAVE METHOD; CYCLOTRON-RESONANCE; D-STATES; ENERGY; BAND; DENSITIES; COO; FEO; SPECTROSCOPY AB While there is a persistent interest in oxides, e.g., for semiconductor technology or optoelectronics, it seems to be difficult to achieve n-type and p-type doping for one and the same material. At the same time, it is important to understand the electronic structure for both types of doping individually. In this work, we use modern electronic-structure calculations to compute the density of states as well as effective electron and hole masses for n-type (ZnO, CdO, SnO2) and p-type (MnO, NiO) oxide materials. We establish our ab initio electronic structures by comparison to photoemission experiments at various incident photon energies. Taking into account the photoionization cross-sections, we are able to analyze the contributions of different atomic states and to verify the results by comparison to measured data. Based on these electronic structures, we calculate free-electron and free-hole masses as well as their dependence on the concentration of free carriers in the system. For SnO2, we compare with experimental results from another article (see M. Feneberg et al., Phys. Status Solidi A, DOI 10.1002/pssa.201330147 (2013) ) in this special issue. (C) 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim C1 [Roedl, Claudia] Ecole Polytech, CEA DSM, CNRS, Solides Irradies Lab, F-91128 Palaiseau, France. [Roedl, Claudia; Schleife, Andre] European Theoret Spect Facil, Louvain, Belgium. [Schleife, Andre] Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA. RP Rodl, C (reprint author), Ecole Polytech, CEA DSM, CNRS, Solides Irradies Lab, F-91128 Palaiseau, France. EM claudia.roedl@polytechnique.edu FU European Commission; GENCI [544]; U.S. Department of Energy at Lawrence Livermore National Laboratory [DE-AC52-07A27344] FX We thank the organizers of the Focus Sessions "Copper oxide semiconductors - An attractive material for photovoltaics?" and "Crystalline n-type semiconducting oxides - SnO2, Ga2O3, and In2O3 for novel devices" as part of the Spring Meeting of the German Physical Society 2013 for the invitations to present the research discussed in this manuscript. Fruitful discussions with F. Bechstedt, M. Gatti, D. Steiauf, and D. angstrom berg are gratefully acknowledged. C.R. thanks the European Commission Marie Curie Actions for financial support within the framework of the CEA Eurotalents program and GENCI (project 544) for computing time. Part of this work was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory under Contract DE-AC52-07A27344. NR 49 TC 10 Z9 10 U1 12 U2 89 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1862-6300 EI 1862-6319 J9 PHYS STATUS SOLIDI A JI Phys. Status Solidi A-Appl. Mat. PD JAN PY 2014 VL 211 IS 1 BP 74 EP 81 DI 10.1002/pssa.201330181 PG 8 WC Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA AA4LA UT WOS:000331065900012 ER PT J AU Benkert, A Blum, M Meyer, F Wilks, RG Yang, W Bar, M Reinert, F Heske, C Weinhardt, L AF Benkert, A. Blum, M. Meyer, F. Wilks, R. G. Yang, W. Baer, M. Reinert, F. Heske, C. Weinhardt, L. TI Setup for in situ investigation of gases and gas/solid interfaces by soft x-ray emission and absorption spectroscopy SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID WATER; SPECTRUM; CELL; LIQUIDS AB We present a novel gas cell designed to study the electronic structure of gases and gas/solid interfaces using soft x-ray emission and absorption spectroscopies. In this cell, the sample gas is separated from the vacuum of the analysis chamber by a thin window membrane, allowing in situ measurements under atmospheric pressure. The temperature of the gas can be regulated from room temperature up to approximately 600 degrees C. To avoid beam damage, a constant mass flow can be maintained to continuously refresh the gaseous sample. Furthermore, the gas cell provides space for solid-state samples, allowing to study the gas/solid interface for surface catalytic reactions at elevated temperatures. To demonstrate the capabilities of the cell, we have investigated a TiO2 sample behind a mixture of N-2 and He gas at atmospheric pressure. (C) 2014 AIP Publishing LLC. C1 [Benkert, A.; Heske, C.; Weinhardt, L.] Karlsruhe Inst Technol KIT, Inst Photon Sci & Synchrotron Radiat, D-76344 Eggenstein Leopoldshafen, Germany. [Benkert, A.; Meyer, F.; Reinert, F.] Univ Wurzburg, D-97074 Wurzburg, Germany. [Benkert, A.; Reinert, F.] Karlsruhe Inst Technol KIT, Gemeinschaftslab Nanoanalyt, D-76021 Karlsruhe, Germany. [Blum, M.; Baer, M.; Heske, C.; Weinhardt, L.] Univ Nevada, Dept Chem, Las Vegas UNLV, Las Vegas, NV 89154 USA. [Blum, M.; Yang, W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Wilks, R. G.; Baer, M.] Helmholtz Zentrum Berlin Mat & Energie GmbH, Solar Energy Res, D-14109 Berlin, Germany. [Baer, M.] Brandenburg Tech Univ Cottbus Senftenberg, Insitut Phys & Chem, D-03046 Cottbus, Germany. [Heske, C.; Weinhardt, L.] Karlsruhe Inst Technol KIT, ANKA Synchrotron Radiat Facil, D-76344 Eggenstein Leopoldshafen, Germany. [Heske, C.] Karlsruhe Inst Technol KIT, Inst Chem Technol & Polymer Chem, D-76128 Karlsruhe, Germany. RP Benkert, A (reprint author), Karlsruhe Inst Technol KIT, Inst Photon Sci & Synchrotron Radiat, Hermann v Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany. EM andreas.benkert@kit.edu; l.weinhardt@kit.edu RI Yang, Wanli/D-7183-2011 OI Yang, Wanli/0000-0003-0666-8063 FU Deutsche Forschungsgemeinschaft [RE 1469/7-1]; Impuls- und Vernetzungsfonds of the Helmholtz-Association [VH-NG-423]; Department of Energy, Basic Energy Sciences [DE-AC02-05CH11231] FX This work was supported by the Deutsche Forschungsgemeinschaft (Project No. RE 1469/7-1). R. G. Wilks and M. Bar acknowledge the financial support by the Impuls- und Vernetzungsfonds of the Helmholtz-Association (VH-NG-423). The ALS is supported by the Department of Energy, Basic Energy Sciences, Contract No. DE-AC02-05CH11231. NR 25 TC 3 Z9 3 U1 3 U2 19 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2014 VL 85 IS 1 AR 015119 DI 10.1063/1.4862059 PG 5 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA AA6OI UT WOS:000331217300087 PM 24517824 ER PT J AU Chen, LY Terrab, S Murphy, KF Sullivan, JP Cheng, XM Gianola, DS AF Chen, Lisa Y. Terrab, Soraya Murphy, Kathryn F. Sullivan, John P. Cheng, Xuemei Gianola, Daniel S. TI Temperature controlled tensile testing of individual nanowires SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID RF MEMS SWITCHES; DISLOCATION NUCLEATION; BIOMEDICAL APPLICATIONS; SILICON NANOWIRES; RAMAN-SCATTERING; DRUG-DELIVERY; NANOINDENTATION; NANOPILLARS; DEFORMATION; PERFORMANCE AB We present a novel experimental method for quantitatively characterizing the temperature-dependent mechanical behavior of individual nanostructures during uniaxial straining. By combining a microelectromechanical tensile testing device with a low thermal mass and digital image correlation providing nm-level displacement resolution, we show successful incorporation of a testing platform in a vacuum cryostat system with an integrated heater and temperature control. Characterization of the local sample temperature and time-dependent response at both low and high temperature demonstrates a testing range of similar to 90-475 K and steady-state drift rates less than 0.04 K/min. In situ operation of the tensile testing device employing resistively heated thermal actuators while imaging with an optical microscope enables high-resolution displacement measurements, from which stress-strain behavior of the nanoscale specimens is deduced. We demonstrate the efficacy of our approach in measuring the temperature dependence of tensile strength in nominally defect-free < 110 > Pd nanowhiskers. We uncover a pronounced sensitivity of the plastic response to testing temperature over a range of similar to 300 K, with an ultimate strength in excess of 6 GPa at low temperature. The results are discussed in the context of thermally activated deformation mechanisms and defect nucleation in defect-free metallic nanostructures. (C) 2014 AIP Publishing LLC. C1 [Chen, Lisa Y.; Terrab, Soraya; Murphy, Kathryn F.; Cheng, Xuemei; Gianola, Daniel S.] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Terrab, Soraya; Cheng, Xuemei] Bryn Mawr Coll, Dept Phys, Bryn Mawr, PA 19010 USA. [Sullivan, John P.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Chen, LY (reprint author), Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. EM gianola@seas.upenn.edu RI Cheng, Xuemei/D-2388-2010 OI Cheng, Xuemei/0000-0001-6670-4316 FU National Science Foundation [DMR-1056293]; University of Pennsylvania; NSF [DMR-0923245]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This research was supported by the National Science Foundation through a CAREER Award No. DMR-1056293. We acknowledge additional support through start-up funding from the University of Pennsylvania. We thank G. Richter (Max Planck Institute for Intelligent Systems) for providing the Pd NWs and M. He and B. Piccione (University of Pennsylvania) for technical assistance and fruitful discussions. The authors also thank the support of the staff and facilities at the Penn Regional Nanotechnology Facility and the Nano/Bio Interface Center (supported by NSF DMR-0923245) at the University of Pennsylvania. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. Department of Energy, Office of Basic Energy Sciences user facility. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 90 TC 8 Z9 8 U1 1 U2 49 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2014 VL 85 IS 1 AR 013901 DI 10.1063/1.4858815 PG 12 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA AA6OI UT WOS:000331217300039 PM 24517776 ER PT J AU Ellsworth, JL Falabella, S Tang, V Schmidt, A Guethlein, G Hawkins, S Rusnak, B AF Ellsworth, J. L. Falabella, S. Tang, V. Schmidt, A. Guethlein, G. Hawkins, S. Rusnak, B. TI Design and initial results from a kilojoule level dense plasma focus with hollow anode and cylindrically symmetric gas puff SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID ENERGY; DISCHARGES; PARAMETER AB We have designed and built a Dense Plasma Focus (DPF) Z-pinch device using a kJ-level capacitor bank and a hollow anode, and fueled by a cylindrically symmetric gas puff. Using this device, we have measured peak deuteron beam energies of up to 400 keV at 0.8 kJ capacitor bank energy and pinch lengths of similar to 6 mm, indicating accelerating fields greater than 50 MV/m. Neutron yields of on the order of 10(7) per shot were measured during deuterium operation. The cylindrical gas puff system permitted simultaneous operation of DPF with a radiofrequency quadrupole accelerator for beam-into-plasma experiments. This paper describes the machine design, the diagnostic systems, and our first results. (C) 2014 AIP Publishing LLC. C1 [Ellsworth, J. L.; Falabella, S.; Tang, V.; Schmidt, A.; Guethlein, G.; Hawkins, S.; Rusnak, B.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Ellsworth, JL (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM ellsworth7@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Laboratory Directed Research and Development Program at LLNL [11-ERD-063] FX The authors wish to thank G. Akana and E. Anaya for technical support and P. Kerr for assistance in calibrating the 3He neutron detector. We thank E. Cook and J. Watson for consultation on design issues. We also wish to thank T. Houck, H. Mclean, Y. J. Chen, and G. Caporaso for helpful technical discussions. This work 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 Laboratory Directed Research and Development Program (11-ERD-063) at LLNL. NR 29 TC 5 Z9 5 U1 1 U2 14 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2014 VL 85 IS 1 AR 013504 DI 10.1063/1.4859495 PG 10 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA AA6OI UT WOS:000331217300025 PM 24517762 ER PT J AU Gerardi, D Allen, G Conklin, JW Sun, KX DeBra, D Buchman, S Gath, P Fichter, W Byer, RL Johann, U AF Gerardi, D. Allen, G. Conklin, J. W. Sun, K-X. DeBra, D. Buchman, S. Gath, P. Fichter, W. Byer, R. L. Johann, U. TI Invited Article: Advanced drag-free concepts for future space-based interferometers: acceleration noise performance SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID GRAVITATIONAL REFERENCE SENSOR; LISA PATHFINDER MISSION; FREE SATELLITES; TECHNOLOGY; ST-7 AB Future drag-free missions for space-based experiments in gravitational physics require a Gravitational Reference Sensor with extremely demanding sensing and disturbance reduction requirements. A configuration with two cubical sensors is the current baseline for the Laser Interferometer Space Antenna (LISA) and has reached a high level of maturity. Nevertheless, several promising concepts have been proposed with potential applications beyond LISA and are currently investigated at HEPL, Stanford, and EADS Astrium, Germany. The general motivation is to exploit the possibility of achieving improved disturbance reduction, and ultimately understand how low acceleration noise can be pushed with a realistic design for future mission. In this paper, we discuss disturbance reduction requirements for LISA and beyond, describe four different payload concepts, compare expected strain sensitivities in the "low-frequency" region of the frequency spectrum, dominated by acceleration noise, and ultimately discuss advantages and disadvantages of each of those concepts in achieving disturbance reduction for space-based detectors beyond LISA. (C) 2014 AIP Publishing LLC. C1 [Gerardi, D.; Gath, P.; Johann, U.] Astrium Satellites, D-88090 Friedrichshafen, Germany. [Allen, G.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Conklin, J. W.] Univ Florida, Dept Mech Engn & Aerosp Engn, Gainesville, FL 32611 USA. [Sun, K-X.] Univ Nevada, Dept Elect & Comp Engn, Las Vegas, NV 89154 USA. [DeBra, D.; Buchman, S.; Byer, R. L.] Stanford Univ, Hansen Expt Phys Lab, Stanford, CA 94305 USA. [Fichter, W.] Inst Flight Mech & Control, D-70569 Stuttgart, Germany. RP Gerardi, D (reprint author), Astrium Satellites, Claude Dornier Str, D-88090 Friedrichshafen, Germany. EM sbuchman@stanford.edu FU German Aerospace Center (Deutsches Zentrum fur Luft- und Raumfahrt) within the program "Investigations of system performance using alternative payload concepts for LISA" [50OQ0701] FX This research has been carried out at Stanford University, Hansen Experimental Physics Laboratory, and EADS Astrium, Science Missions and Systems, Friedrichshafen. The authors would like to acknowledge funding from the German Aerospace Center (Deutsches Zentrum fur Luft- und Raumfahrt) within the program "Investigations of system performance using alternative payload concepts for LISA" (50OQ0701). The authors would like to thank Mr. Ricardo Felez for editorial help. NR 55 TC 4 Z9 5 U1 1 U2 16 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2014 VL 85 IS 1 AR 011301 DI 10.1063/1.4862199 PG 14 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA AA6OI UT WOS:000331217300001 PM 24517738 ER PT J AU Marathe, S Assoufid, L Xiao, XH Ham, K Johnson, WW Butler, LG AF Marathe, Shashidhara Assoufid, Lahsen Xiao, Xianghui Ham, Kyungmin Johnson, Warren W. Butler, Leslie G. TI Improved algorithm for processing grating-based phase contrast interferometry image sets SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID RAY; RECONSTRUCTION; TOMOGRAPHY AB Grating-based X-ray and neutron interferometry tomography using phase-stepping methods generates large data sets. An improved algorithm is presented for solving for the parameters to calculate transmissions, differential phase contrast, and dark-field images. The method takes advantage of the vectorization inherent in high-level languages such as Mathematica and MATLAB and can solve a 16 x 1k x 1k data set in less than a second. In addition, the algorithm can function with partial data sets. This is demonstrated with processing of a 16-step grating data set with partial use of the original data chosen without any restriction. Also, we have calculated the reduced chi-square for the fit and notice the effect of grating support structural elements upon the differential phase contrast image and have explored expanded basis set representations to mitigate the impact. (C) 2014 AIP Publishing LLC. C1 [Marathe, Shashidhara; Assoufid, Lahsen; Xiao, Xianghui] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Ham, Kyungmin] LSU, CAMD, Baton Rouge, LA 70806 USA. [Johnson, Warren W.] LSU, Dept Phys & Astron, Baton Rouge, LA 70803 USA. [Butler, Leslie G.] LSU, Dept Chem, Baton Rouge, LA 70803 USA. RP Marathe, S (reprint author), Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. EM marathe@aps.anl.gov; assoufid@aps.anl.gov; xhxiao@aps.anl.gov; kham1@lsu.edu; johnson@ligo.phys.lsu.edu; lbutler@lsu.edu RI Butler, Leslie/D-1636-2016 OI Butler, Leslie/0000-0003-1547-608X FU U.S. DOE [DE-AC02-06CH11357]; National Science Foundation (NSF) [CHE-0910937]; National Science Foundation under the NSF EPSCoR [EPS-1003897]; Louisiana Board of Regents FX We thank Professor Gabor Herman, Joanna Klukowska, and Professor Stephen Shipman for enlightening conversations about reconstruction and phase analysis. Use of the Advanced Photon Source and Center for Nanoscale Materials, Office of Science User Facilities operated for the U.S. Department of Energy (DOE), Office of Science, by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. The support of National Science Foundation (NSF) CHE-0910937 is gratefully acknowledged. This material is based upon work supported by the National Science Foundation under the NSF EPSCoR Cooperative Agreement No. EPS-1003897 with additional support from the Louisiana Board of Regents. NR 18 TC 5 Z9 5 U1 1 U2 19 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2014 VL 85 IS 1 AR 013704 DI 10.1063/1.4861199 PG 6 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA AA6OI UT WOS:000331217300035 PM 24517772 ER PT J AU Taubman, MS Myers, TL Pratt, RM Stahl, RD Cannon, BD AF Taubman, Matthew S. Myers, Tanya L. Pratt, Richard M. Stahl, Robert D. Cannon, Bret D. TI Precision control of multiple quantum cascade lasers for calibration systems SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID INSTRUMENT AB We present a precision, 1-A, digitally interfaced current controller for quantum cascade lasers, with demonstrated temperature coefficients for continuous and 40-kHz full-depth square-wave modulated operation, of 1-2 ppm/degrees C and 15 ppm/degrees C, respectively. High precision digital to analog converters (DACs) together with an ultra-precision voltage reference produce highly stable, precision voltages, which are selected by a multiplexer (MUX) chip to set output currents via a linear current regulator. The controller is operated in conjunction with a power multiplexing unit, allowing one of three lasers to be driven by the controller, while ensuring protection of controller and all lasers during operation, standby, and switching. Simple ASCII commands sent over a USB connection to a microprocessor located in the current controller operate both the controller (via the DACs and MUX chip) and the power multiplexer. (C) 2014 AIP Publishing LLC. C1 [Taubman, Matthew S.; Myers, Tanya L.; Pratt, Richard M.; Stahl, Robert D.; Cannon, Bret D.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Taubman, MS (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM Matthew.Taubman@pnnl.gov NR 15 TC 3 Z9 3 U1 0 U2 8 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2014 VL 85 IS 1 AR 014704 DI 10.1063/1.4861200 PG 10 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA AA6OI UT WOS:000331217300058 PM 24517795 ER PT J AU Munusamy, P Sanghavi, S Varga, T Suntharampillai, T AF Munusamy, Prabhakaran Sanghavi, Shail Varga, Tamas Suntharampillai, Thevuthasan TI Silica supported ceria nanoparticles: a hybrid nanostructure to increase stability and surface reactivity of nano-crystalline ceria SO RSC ADVANCES LA English DT Article ID OXIDE NANOPARTICLES; FUNCTIONALIZATION; NANOCOMPOSITES; PARTICLES; FILMS; GLASS AB The mixed oxidation state (3+/4+) of ceria nanoparticles of smaller sizes make them attractive materials for their catalytic antioxidant biological properties. However the unmodified smaller ceria nanoparticles are limited in their use due to particles agglomeration and reduced surface chemical reactivity in the solutions used to disperse the nanoparticles. This work describes an effort to stabilize small ceria nanoparticles, retaining their desired activity, on a larger stable silica support. The ceria nanoparticles attached to silica was synthesized by a solution synthesis technique in which the surface functional groups of silica nanoparticles were found to be essential for the formation of smaller ceria nanoparticles. The surface chemical and vibrational spectroscopy analysis revealed cerium-silicate (Ce-O-Si) covalent bond linkage between silica and cerium oxide nanoparticles. The colloidal properties (agglomerate particle size and suspension stability) of ceria attached to silica was significantly improved due to inherent physico-chemical characteristics of silica against random collision and gravitation settling as opposed to unmodified ceria nanoparticles in solution. The bio-catalytic activity of ceria nanoparticles in the 3+ oxidation state was not found to be limited by attachment to the silica support as measured by free radical scavenging activity in different biological media conditions. C1 [Munusamy, Prabhakaran; Sanghavi, Shail; Varga, Tamas; Suntharampillai, Thevuthasan] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. RP Munusamy, P (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, Innovat Blvd, Richland, WA 99354 USA. EM Prabhakaran.munusamy@pnnl.gov RI munusamy, prabhakaran/G-4598-2014 NR 32 TC 8 Z9 8 U1 2 U2 24 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2014 VL 4 IS 17 BP 8421 EP 8430 DI 10.1039/c3ra44345k PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA AA0QE UT WOS:000330800300003 ER PT J AU Lober, J Ziebert, F Aranson, IS AF Loeber, Jakob Ziebert, Falko Aranson, Igor S. TI Modeling crawling cell movement on soft engineered substrates SO SOFT MATTER LA English DT Article ID TRACTION FORCE MICROSCOPY; MOTILE CELLS; ORGANIZATION; LOCOMOTION; MICROCAPSULES; MICROSWIMMERS; FIBROBLASTS; ADHESIONS; MECHANISM; MIGRATION AB Self-propelled motion, emerging spontaneously or in response to external cues, is a hallmark of living organisms. Systems of self-propelled synthetic particles are also relevant for multiple applications, from targeted drug delivery to the design of self-healing materials. Self-propulsion relies on the force transfer to the surrounding. While self-propelled swimming in the bulk of liquids is fairly well characterized, many open questions remain in our understanding of self-propelled motion along substrates, such as in the case of crawling cells or related biomimetic objects. How is the force transfer organized and how does it interplay with the deformability of the moving object and the substrate? How do the spatially dependent traction distribution and adhesion dynamics give rise to complex cell behavior? How can we engineer a specific cell response on synthetic compliant substrates? Here we generalize our recently developed model for a crawling cell by incorporating locally resolved traction forces and substrate deformations. The model captures the generic structure of the traction force distribution and faithfully reproduces experimental observations, like the response of a cell on a gradient in substrate elasticity (durotaxis). It also exhibits complex modes of cell movement such as "bipedal" motion. Our work may guide experiments on cell traction force microscopy and substrate-based cell sorting and can be helpful for the design of biomimetic "crawlers" and active and reconfigurable self-healing materials. C1 [Loeber, Jakob] Tech Univ Berlin, Inst Theoret Phys, D-10623 Berlin, Germany. [Ziebert, Falko] Univ Freiburg, Inst Phys, D-79104 Freiburg, Germany. [Ziebert, Falko] Inst Charles Sadron, F-67034 Strasbourg 2, France. [Aranson, Igor S.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Aranson, Igor S.] Northwestern Univ, Evanston, IL 60202 USA. RP Aranson, IS (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM aronson@anl.gov FU DFG support via IRTG Soft Matter Science [1642]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-06CH11357] FX J. L. acknowledges. nancial support by the DFG via GRK 1558. F. Z. thanks the DFG for partial support via IRTG 1642 Soft Matter Science. The work of I.S.A. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under Contract DE-AC02-06CH11357. NR 66 TC 15 Z9 15 U1 2 U2 38 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2014 VL 10 IS 9 BP 1365 EP 1373 DI 10.1039/c3sm51597d PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA AA6ZH UT WOS:000331246300014 PM 24651116 ER PT J AU Myrold, DD Zeglin, LH Jansson, JK AF Myrold, David D. Zeglin, Lydia H. Jansson, Janet K. TI The Potential of Metagenomic Approaches for Understanding Soil Microbial Processes SO SOIL SCIENCE SOCIETY OF AMERICA JOURNAL LA English DT Article ID DISSOLVED ORGANIC-CARBON; RIBOSOMAL-RNA; ENVIRONMENTAL COMMUNITIES; RT-PCR; METAPROTEOMICS; GENERATION; DIVERSITY; LIMITATIONS; DORMANCY; GENOMICS AB Technological advances in sequencing technologies and bioinformatics analysis tools now enable the generation of a metagenome from soil, although the ultimate goal of obtaining the entire complement of all genes of all organisms in a given sample of soil still lies in the future. The rich information obtained from a soil metagenome will undoubtedly provide new insights into the taxonomic and functional diversity of soil microorganisms; the question is whether it will also yield greater understanding of how C, N, and other nutrients cycle in soil. The purpose of this review is to describe the steps involved in producing a soil metagenome, including some of the potential pitfalls associated with its production and annotation. Possible solutions to some of these challenges are presented. Selected examples from published soil metagenomic studies are discussed, with an emphasis on clues that they have provided about biogeochemical cycling. C1 [Myrold, David D.; Zeglin, Lydia H.] Oregon State Univ, Dep Crop & Soil Sci, Corvallis, OR 97331 USA. [Jansson, Janet K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Myrold, DD (reprint author), Oregon State Univ, Dep Crop & Soil Sci, Corvallis, OR 97331 USA. EM david.myrold@oregonstate.edu RI Myrold, David/E-1813-2011 OI Myrold, David/0000-0001-6418-226X FU National Science Foundation [1051481]; USDOE [DE-SC0004953] FX We thank Peter Bottomley for reviewing an early draft of this manuscript. This material is based on work supported by the National Science Foundation under Grant no. 1051481 and by the USDOE Contract no. DE-SC0004953. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation or the USDOE. NR 81 TC 16 Z9 16 U1 7 U2 121 PU SOIL SCI SOC AMER PI MADISON PA 677 SOUTH SEGOE ROAD, MADISON, WI 53711 USA SN 0361-5995 EI 1435-0661 J9 SOIL SCI SOC AM J JI Soil Sci. Soc. Am. J. PD JAN-FEB PY 2014 VL 78 IS 1 BP 3 EP 10 DI 10.2136/sssaj2013.07.0287dgs PG 8 WC Soil Science SC Agriculture GA AA5JX UT WOS:000331134000002 ER PT J AU Radcliffe, DE Bradshaw, JK AF Radcliffe, D. E. Bradshaw, J. K. TI Model Test of Proposed Loading Rates for Onsite Wastewater Treatment Systems SO SOIL SCIENCE SOCIETY OF AMERICA JOURNAL LA English DT Article ID NITRATE; NITROGEN; GROUNDWATER; PARAMETERS; EFFLUENT; SOILS; FATE AB State regulatory agencies set standards for onsite wastewater treatment system (OWTS), commonly known as septic systems, based on expected hydraulic performance and nitrogen (N) treatment in soils of differing texture. In a previous study, hydraulic loading rates were proposed for four categories of soils ranging from Group I (sands) to Group IV (clays). Our objective was to use a HYDRUS model to test the hydraulic performance and N treatment for all 12 soil textural classes using 2 yr of weather data. The model simulated water, N, and temperature dynamics in a two-dimensional space surrounding a drain-field trench. It was calibrated in a previous field study on a clay soil and included water content dependent N transformations. In terms of hydraulic performance, we found that the proposed loading rates were adequate except for the sandy clay textural class in which the rate was too high and caused continuous ponding in the trench. Nitrogen treatment varied widely among soils with denitrification losses ranging from 1% in the Group-I sand to 75% in the Group-IV sandy clay, due to water content limits on denitrification. Leaching losses were inversely related to denitrifcation losses, ranging from 97% in the sand to 27% in the sandy clay. Plant uptake and soil storage accounted for 5% or less of the N losses. The shape of the unsaturated hydraulic conductivity curve and water retention curve were important in determining the prevailing pressure head in the soil and the degree to which denitrification was inhibited in the various soil classes. C1 [Radcliffe, D. E.] Univ Georgia, Crop & Soil Sci Dep, Athens, GA 30602 USA. [Bradshaw, J. K.] US EPA, Oak Ridge Inst Sci & Educ, Off Res & Dev, Natl Exposure Res Lab,Ecosyst Res Div, Athens, GA 30602 USA. RP Radcliffe, DE (reprint author), Univ Georgia, Crop & Soil Sci Dep, Athens, GA 30602 USA. EM dradclif@uga.edu FU U.S. Department of Energy [DW8992298301]; U.S. Environmental Protection Agency [DW8992298301] FX This research was supported in part by an appointment of the second author to the Postdoctoral Research Program at the Ecosystems Research Division administered by the Oak Ridge Institute for Science and Education through Interagency Agreement No. (DW8992298301) between the U.S. Department of Energy and the U.S. Environmental Protection Agency. This paper has been has been reviewed in accordance with U.S. Environmental Protection Agency policy and approved for publication. Mention of trade names or commercial products does not constitute an endorsement or recommendation for use. The views in this article are those of the authors and do not necessarily represent the views or policies of the U. S. Environmental Protection Agency. The authors are grateful to the reviewers and associate editor for their comments and suggestions. NR 29 TC 0 Z9 0 U1 2 U2 11 PU SOIL SCI SOC AMER PI MADISON PA 677 SOUTH SEGOE ROAD, MADISON, WI 53711 USA SN 0361-5995 EI 1435-0661 J9 SOIL SCI SOC AM J JI Soil Sci. Soc. Am. J. PD JAN-FEB PY 2014 VL 78 IS 1 BP 97 EP 107 DI 10.2136/sssaj2013.07.0257 PG 11 WC Soil Science SC Agriculture GA AA5JX UT WOS:000331134000012 ER PT J AU Yang, XF Liu, CX Shang, JY Fang, YL Bailey, VL AF Yang, Xiaofan Liu, Chongxuan Shang, Jianying Fang, Yilin Bailey, Vanessa L. TI A Unified Multiscale Model for Pore-Scale Flow Simulations in Soils SO SOIL SCIENCE SOCIETY OF AMERICA JOURNAL LA English DT Article ID FINITE-VOLUME METHOD; POROUS-MEDIUM; BOUNDARY-CONDITIONS; REACTIVE TRANSPORT; BRINKMAN EQUATION; ELLIPTIC PROBLEMS; MULTIPHASE FLOW; STOKES; MEDIA; DISSOLUTION AB Pore-scale simulations have received increasing interest in subsurface sciences to provide mechanistic insights into the macroscopic phenomena of fluid flow and reactive transport processes. The application of pore-scale simulations to soils and sediments is challenging, however, because of the characterization limitation that often allows only partial resolution of pore structure and geometry. A significant proportion of the pore spaces in soils and sediments is below the spatial resolution, forming a mixed medium with pore and porous regions. The objective of this research was to develop a unified multiscale model (UMSM) that can be used to simulate fluid flow and transport in mixed media containing pore and porous regions. The UMSM modifies the classic Navier-Stokes (N-S) equations by adding a Darcy term to describe fluid momentum and uses a generalized mass balance equation for saturated and unsaturated conditions. A series of simulations of water flow in pore, porous, and mixed pore and porous regions were performed to evaluate the UMSM by comparing with other numerical approaches. A water imbibition experiment was conducted in a soil column to compare theoretical predictions with experimental measurements. The results indicated that the UMSM is numerically equivalent to the N-S equations in pore regions, becomes Darcy's law in porous regions, and is equivalent to a model coupling the N-S and Darcy's law in a mixed medium containing pore and porous regions. The UMSM-simulated water imbibition also matched well with experimental measurements in the soil column, with its pore structures characterized from X-ray tomography. The UMSM approach allows direct simulation of fluid flow at the voxel resolution of characterization in realistic soils and sediments under both saturated and unsaturated conditions. C1 [Yang, Xiaofan; Liu, Chongxuan; Shang, Jianying; Fang, Yilin; Bailey, Vanessa L.] Pacific NW Natl Lab, Richland, WA 99354 USA. RP Liu, CX (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA. EM Chongxuan.Liu@pnnl.gov RI Shang, jianying/E-3787-2013; Liu, Chongxuan/C-5580-2009; Fang, Yilin/J-5137-2015; Yang, Xiaofan/L-6472-2015; OI Shang, jianying/0000-0002-2498-9699; Yang, Xiaofan/0000-0003-4514-0229; Bailey, Vanessa/0000-0002-2248-8890 FU USDOE Biological and Environmental Research (BER) Division through the Terrestrial Ecosystem Science (TES) program; Battelle Memorial Institute [DE-AC06-76RLO 1830] FX This research was supported by the USDOE Biological and Environmental Research (BER) Division through the Terrestrial Ecosystem Science (TES) program. Part of the research was performed at the Environmental Molecular Science Laboratory (EMSL), a USDOE national user facility located at the Pacific Northwest National Laboratory (PNNL). The PNNL is operated by Battelle Memorial Institute under subcontract DE-AC06-76RLO 1830. We thank two anonymous reviewers for their constructive comments and suggestions. NR 50 TC 8 Z9 8 U1 8 U2 43 PU SOIL SCI SOC AMER PI MADISON PA 677 SOUTH SEGOE ROAD, MADISON, WI 53711 USA SN 0361-5995 EI 1435-0661 J9 SOIL SCI SOC AM J JI Soil Sci. Soc. Am. J. PD JAN-FEB PY 2014 VL 78 IS 1 BP 108 EP 118 DI 10.2136/sssaj2013.05.0190 PG 11 WC Soil Science SC Agriculture GA AA5JX UT WOS:000331134000013 ER PT J AU Dong, J Liu, CZ Lin, ZH AF Dong, Jing Liu, Changzheng Lin, Zhenhong TI Charging infrastructure planning for promoting battery electric vehicles: An activity-based approach using multiday travel data SO TRANSPORTATION RESEARCH PART C-EMERGING TECHNOLOGIES LA English DT Article DE Charging infrastructure; Battery electric vehicle; Range anxiety; GPS-based travel survey; Genetic algorithm ID HYDROGEN STATIONS; OPTIMIZATION; RECHARGE; MODEL AB This paper studies electric vehicle charger location problems and analyzes the impact of public charging infrastructure deployment on increasing electric miles traveled, thus promoting battery electric vehicle (BEV) market penetration. An activity-based assessment method is proposed to evaluate BEV feasibility for the heterogeneous traveling population in the real world driving context. Genetic algorithm is applied to find (sub)optimal locations for siting public charging stations. A case study using the GPS-based travel survey data collected in the greater Seattle metropolitan area shows that electric miles and trips could be significantly increased by installing public chargers at popular destinations, with a reasonable infrastructure investment. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Dong, Jing] Iowa State Univ, Dept Civil Construct & Environm Engn, Ames, IA 50011 USA. [Liu, Changzheng; Lin, Zhenhong] Oak Ridge Natl Lab, Natl Transportat Res Ctr, Knoxville, TN 37932 USA. RP Dong, J (reprint author), Iowa State Univ, Dept Civil Construct & Environm Engn, 350 Town Engn Bldg, Ames, IA 50011 USA. EM jingdong@iastate.edu; liuc2@ornl.gov; linz@ornl.gov RI Liu, Changzheng/J-4268-2014; OI Liu, Changzheng/0000-0003-0052-4552; Dong, Jing/0000-0002-7304-8430 FU U.S. Department of Energy's Vehicle Technologies Office [DE-AC05-00OR22725]; UT-Battelle, LLC FX This research is sponsored by the U.S. Department of Energy's Vehicle Technologies Office, under Contract DE-AC05-00OR22725 with UT-Battelle, LLC. The views and opinions expressed are those of the authors and do not necessarily reflect the views of the sponsoring agency. The authors are grateful to two anonymous referees whose comments and suggestions have greatly improved the clarity of the paper. NR 33 TC 52 Z9 55 U1 9 U2 58 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0968-090X J9 TRANSPORT RES C-EMER JI Transp. Res. Pt. C-Emerg. Technol. PD JAN PY 2014 VL 38 BP 44 EP 55 DI 10.1016/j.trc.2013.11.001 PG 12 WC Transportation Science & Technology SC Transportation GA AA8JX UT WOS:000331342900004 ER PT J AU Paradzik, M Bucevic-Popovic, V Situm, M Jaing, CJ Degoricija, M McLoughlin, KS Ismail, SI Punda-Polic, V AF Bucevic-Popovic, Viljemka Situm, Marijan Jaing, Crystal J. Degoricija, Marina McLoughlin, Kevin S. Ismail, Said I. Punda-Polic, Volga Terzic, Janos TI Association of Kaposi's sarcoma-associated herpesvirus (KSHV) with bladder cancer in Croatian patients SO TUMOR BIOLOGY LA English DT Article DE Bladder cancer; Human herpesvirus 8; Kaposi's sarcoma-associated herpesvirus; Microarray ID HUMAN-PAPILLOMAVIRUS INFECTION; NF-KAPPA-B; DNA-SEQUENCES; CARCINOMA; BIOLOGY; RISK AB As the seventh most common human malignancy, bladder cancer represents a global health problem. In addition to well-recognized risk factors such as smoking and exposure to chemicals, various infectious agents have been implicated as cofactors in the pathogenesis of urothelial malignancies. The aim of the present study was to assess the possible association of viral infection and bladder cancer in Croatian patients. Biopsy specimens were collected from a total of 55 patients diagnosed with different stages of bladder cancer. Initial screening of DNA extracts for the presence of viruses on Lawrence Livermore Microbial Detection Array revealed Kaposi's sarcoma-associated herpesvirus (KSHV) in each of three randomly chosen biopsy specimens. The prevalence of infection with KSHV among study population was then examined by KSHV-specific polymerase chain reaction (PCR) and immunoblotting. By nested PCR, KSHV DNA was detected in 55 % of patients. KSHV, also known as human herpesvirus 8, is an infectious agent known to cause cancer. Its oncogenic potential is primarily recognized from its role in Kaposi's sarcoma, but it has also been involved in pathogenesis of two lymphoproliferative disorders. A high prevalence of KSHV infection in our study indicates that KSHV may play a role in tumorigenesis of bladder cancer and warrants further studies. C1 [Degoricija, Marina; Punda-Polic, Volga; Terzic, Janos] Univ Split, Sch Med, Split 21000, Croatia. [Bucevic-Popovic, Viljemka] Univ Split, Fac Sci, Dept Chem, Split 21000, Croatia. [Situm, Marijan] Clin Hosp Split, Dept Urol, Split 21000, Croatia. [Jaing, Crystal J.; McLoughlin, Kevin S.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Ismail, Said I.] Univ Jordan, Fac Med, Dept Biochem, Mol Biol Res Lab, Amman 11942, Jordan. RI Bucevic Popovic, Viljemka/D-5649-2017; Situm, Marijan/E-4554-2017; OI Situm, Marijan/0000-0003-4077-2059; McLoughlin, Kevin/0000-0001-9651-4951 FU Croatian Ministry of Science, Education and Sports [216-000000-3348, 216-0481153-1148] FX The authors want to thank to Mrs. Sandra Vujevic for excellent technical assistance during sample preparation and to Mr. James Thissen from Lawrence Livermore National Laboratory for his technical assistance in microarray experiments. We thank Prof. Ivan Dikic for providing us with many reagents needed for this study. This project was supported by the Croatian Ministry of Science, Education and Sports, grant number 216-000000-3348 to JT and grant number 216-0481153-1148 to VPP and by the city of Split support to JT laboratory. NR 28 TC 4 Z9 4 U1 2 U2 6 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1010-4283 EI 1423-0380 J9 TUMOR BIOL JI Tumor Biol. PD JAN PY 2014 VL 35 IS 1 BP 567 EP 572 DI 10.1007/s13277-013-1079-2 PG 6 WC Oncology SC Oncology GA AA4UE UT WOS:000331091000073 PM 23959475 ER PT J AU Charbonneau, L Benoit, JM Jovanovic, S St-Amant, N Kiser, S Cooke, MW Mercier, JF Nielsen, K Kelly, D Samuleev, P Galea, R Moore, K Saull, PRB Chamberlain, DB Steeb, JL Graczyk, DG Tsai, YF Sullivan, VS Dimayuga, IC Shi, YQ Raog, R Lariviere, D AF Charbonneau, Luc Benoit, Jean-Michel Jovanovic, Slobodan St-Amant, Nadereh Kiser, Stephen Cooke, Michael W. Mercier, Jean-Francois Nielsen, Kathy Kelly, David Samuleev, Pavel Galea, Raphael Moore, Kimberly Saull, Patrick R. B. Chamberlain, David B. Steeb, Jennifer L. Graczyk, Donald G. Tsai, Yifen Sullivan, Vivian S. Dimayuga, Ike C. Shi, Youqing Raog, Raghu Lariviere, Dominic TI A nuclear forensic method for determining the age of radioactive cobalt sources SO ANALYTICAL METHODS LA English DT Article ID ANION-EXCHANGE SEPARATION; SOLVENT-EXTRACTION; LIQUID-CHROMATOGRAPHY; SULFATE-SOLUTIONS; SODIUM-SALTS; METAL-IONS; PC 88A; NICKEL; CYANEX-272; D2EHPA AB An analytical procedure for determining the relative amounts of Co-60 and its Ni-60 daughter in a radioactive cobalt source by means of chromatographic separation and radiometric and mass spectrometric detection was developed, optimized and assessed through two round robin exercises for nuclear forensic investigations. Solid phase extraction (EXC) using Ni resin (Eichrom) and ion exchange (IEC) using Dowex-1X8 (Acros Organics) chromatographic approaches were considered for separating Co and Ni. Decontamination factors of 25 and 2.8 x 10(6) were measured for EXC and IEC, respectively. Based on those results, only the IEC option was pursued. The effects of particle size, mass of resin, and degree of cross-linkage for decontamination performance were assessed, and the loading/eluting conditions were optimized. Canadian (CNSC, RPB, UL, RMC, AECL) and American (ANL) laboratories participated in two round robin exercises designed by the National Research Council of Canada to determine the suitability and limitations of the proposed methods. Age determination for freshly irradiated sources (<1 a) and for sources with high Ni content was challenging for the laboratories. Nevertheless, age estimates were obtained with sufficient accuracy for nuclear forensic purposes. C1 [Charbonneau, Luc; Benoit, Jean-Michel; Lariviere, Dominic] Univ Laval, Dept Chim, Lab Radioecol, Quebec City, PQ G1V 0A6, Canada. [Jovanovic, Slobodan; St-Amant, Nadereh] Canadian Nucl Safety Commiss, Environm Compliance & Lab Serv Div, Ottawa, ON K1P 5S9, Canada. [Kiser, Stephen; Cooke, Michael W.; Mercier, Jean-Francois] Hlth Canada, Radiat Protect Bur, Ottawa, ON K1A 1C1, Canada. [Nielsen, Kathy; Kelly, David; Samuleev, Pavel] Royal Mil Coll Canada, Dept Chem & Chem Engn, SLOWPOKE Facil 2, Kingston, ON K7K 7B4, Canada. [Nielsen, Kathy; Kelly, David; Samuleev, Pavel] Royal Mil Coll Canada, Dept Chem & Chem Engn, Analyt Sci Grp, Kingston, ON K7K 7B4, Canada. [Galea, Raphael; Moore, Kimberly; Saull, Patrick R. B.] CNR, Ottawa, ON K1A OR6, Canada. [Chamberlain, David B.; Steeb, Jennifer L.; Graczyk, Donald G.; Tsai, Yifen; Sullivan, Vivian S.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Dimayuga, Ike C.; Shi, Youqing; Raog, Raghu] Atom Energy Canada Ltd, Chalk River Labs, Chalk River, ON K0J 1J0, Canada. RP Lariviere, D (reprint author), Univ Laval, Dept Chim, Lab Radioecol, 1045 Ave Med,Bur 1250D,Pavillon Alexandre Vachon, Quebec City, PQ G1V 0A6, Canada. EM dominic.lariviere@chm.ulaval.ca FU Canadian Chemical, Biological, Radiological and Nuclear (CBRN) Research and Technology Initiative (CRTI); U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX Funding for this research was provided by the Canadian Chemical, Biological, Radiological and Nuclear (CBRN) Research and Technology Initiative (CRTI). The authors would like to thank Dr Sonia Johnson and Mr Patrick Parent who acted as project leaders during part of this project, and Dr P. J. Lebed for his fruitful comments regarding chromatographic separation concepts and theories. The submitted manuscript includes information 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 display publicly, by or on behalf of the Government. NR 38 TC 4 Z9 4 U1 2 U2 14 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9660 EI 1759-9679 J9 ANAL METHODS-UK JI Anal. Methods PY 2014 VL 6 IS 4 BP 983 EP 992 DI 10.1039/c3ay41443d PG 10 WC Chemistry, Analytical; Food Science & Technology; Spectroscopy SC Chemistry; Food Science & Technology; Spectroscopy GA AA0OS UT WOS:000330795200004 ER PT J AU Crosby, JS James, JZ Lucas, D Koshland, CP AF Crosby, J. S. James, J. Z. Lucas, D. Koshland, C. P. TI Determination of total mercury concentration in aqueous samples with gold nanoparticles SO ANALYTICAL METHODS LA English DT Article ID SURFACE-PLASMON RESONANCE; ATOMIC FLUORESCENCE; ELECTROCHEMICAL DETECTION; NANORODS; ADSORPTION; SENSOR; FILMS; SPECTROMETRY; WATER; JETS AB A robust and inexpensive aqueous mercury sensor based on a gold nanoparticle film is described. The film is contained within an exposure chamber which allows for the optimization of the mercury mass transfer. The sensor detects mercury down to ng L-1 concentrations with a linear response. The response to mercury in field and lab-created samples with high levels of other inorganic species is consistent, suggesting that the sensor is selective. The sensor requires no mercury preconcentration or inert gas and is straightforward to operate. C1 [Crosby, J. S.; James, J. Z.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Lucas, D.] Lawrence Berkeley Natl Lab, Environm Energies Technol Div, Berkeley, CA USA. [Koshland, C. P.] Univ Calif Berkeley, Sch Publ Hlth, Berkeley, CA 94720 USA. RP Crosby, JS (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. EM JSCrosby@lbl.gov FU NIEHS [P42ES004705]; Wood-Calvert Chair in Engineering at UC Berkeley FX Support for this work provided by Award Number P42ES004705 from NIEHS. The content is solely the responsibility of the authors and does not necessarily represent the official view of the NIEHS or NIH. Additional support provided by the Wood-Calvert Chair in Engineering at UC Berkeley. The authors wish to thank Sarah Teplitsky for help with initial data collection. Additional thanks to Beverly James at the Novato Sanitary District for providing the effluent sample. NR 37 TC 2 Z9 3 U1 2 U2 23 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9660 EI 1759-9679 J9 ANAL METHODS-UK JI Anal. Methods PY 2014 VL 6 IS 4 BP 1254 EP 1260 DI 10.1039/c3ay42202j PG 7 WC Chemistry, Analytical; Food Science & Technology; Spectroscopy SC Chemistry; Food Science & Technology; Spectroscopy GA AA0OS UT WOS:000330795200040 ER PT J AU Kim, JH Abel, T Agertz, O Bryan, GL Ceverino, D Christensen, C Conroy, C Dekel, A Gnedin, NY Goldbaum, NJ Guedes, J Hahn, O Hobbs, A Hopkins, PF Hummels, CB Iannuzzi, F Keres, D Klypin, A Kravtsov, AV Krumholz, MR Kuhlen, M Leitner, SN Madau, P Mayer, L Moody, CE Nagamine, K Norman, ML Onorbe, J O'Shea, BW Pillepich, A Primack, JR Quinn, T Read, JI Robertson, BE Rocha, M Rudd, DH Shen, SJ Smith, BD Szalay, AS Teyssier, R Thompson, R Todoroki, K Turk, MJ Wadsley, JW Wise, JH Zolotov, A AF Kim, Ji-hoon Abel, Tom Agertz, Oscar Bryan, Greg L. Ceverino, Daniel Christensen, Charlotte Conroy, Charlie Dekel, Avishai Gnedin, Nickolay Y. Goldbaum, Nathan J. Guedes, Javiera Hahn, Oliver Hobbs, Alexander Hopkins, Philip F. Hummels, Cameron B. Iannuzzi, Francesca Keres, Dusan Klypin, Anatoly Kravtsov, Andrey V. Krumholz, Mark R. Kuhlen, Michael Leitner, Samuel N. Madau, Piero Mayer, Lucio Moody, Christopher E. Nagamine, Kentaro Norman, Michael L. Onorbe, Jose O'Shea, Brian W. Pillepich, Annalisa Primack, Joel R. Quinn, Thomas Read, Justin I. Robertson, Brant E. Rocha, Miguel Rudd, Douglas H. Shen, Sijing Smith, Britton D. Szalay, Alexander S. Teyssier, Romain Thompson, Robert Todoroki, Keita Turk, Matthew J. Wadsley, James W. Wise, John H. Zolotov, Adi CA AGORA Collaboration TI THE AGORA HIGH-RESOLUTION GALAXY SIMULATIONS COMPARISON PROJECT SO ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES LA English DT Article DE cosmology: theory; dark matter; galaxies: formation; galaxies: evolution; hydrodynamics methods: numerical ID SMOOTHED PARTICLE HYDRODYNAMICS; ADAPTIVE MESH REFINEMENT; GIANT MOLECULAR CLOUDS; STAR-FORMATION LAW; DARK-MATTER HALOS; FORCE-CALCULATION ALGORITHM; PIECEWISE PARABOLIC METHOD; COSMIC STRUCTURE FORMATION; N-BODY SIMULATIONS; STELLAR MASS-LOSS AB We introduce the Assembling Galaxies Of Resolved Anatomy (AGORA) project, a comprehensive numerical study of well-resolved galaxies within the Lambda CDM cosmology. Cosmological hydrodynamic simulations with force resolutions of similar to 100 proper pc or better will be run with a variety of code platforms to follow the hierarchical growth, star formation history, morphological transformation, and the cycle of baryons in and out of eight galaxies with halo masses M-vir similar or equal to 10(10), 10(11), 10(12), and 10(13) M-circle dot at z = 0 and two different ("violent" and "quiescent") assembly histories. The numerical techniques and implementations used in this project include the smoothed particle hydrodynamics codes GADGET and GASOLINE, and the adaptive mesh refinement codes ART, ENZO, and RAMSES. The codes share common initial conditions and common astrophysics packages including UV background, metaldependent radiative cooling, metal and energy yields of supernovae, and stellar initial mass function. These are described in detail in the present paper. Subgrid star formation and feedback prescriptions will be tuned to provide a realistic interstellar and circumgalactic medium using a non-cosmological disk galaxy simulation. Cosmological runs will be systematically compared with each other using a common analysis toolkit and validated against observations to verify that the solutions are robust-i.e., that the astrophysical assumptions are responsible for any success, rather than artifacts of particular implementations. The goals of the AGORA project are, broadly speaking, to raise the realism and predictive power of galaxy simulations and the understanding of the feedback processes that regulate galaxy "metabolism." The initial conditions for the AGORA galaxies as well as simulation outputs at various epochs will be made publicly available to the community. The proof-of-concept dark-matter-only test of the formation of a galactic halo with a z = 0 mass of M-vir similar or equal to 1.7 x 10(11) M-circle dot by nine different versions of the participating codes is also presented to validate the infrastructure of the project. C1 [Kim, Ji-hoon; Conroy, Charlie; Goldbaum, Nathan J.; Krumholz, Mark R.; Kuhlen, Michael; Madau, Piero; Moody, Christopher E.; Pillepich, Annalisa; Shen, Sijing] Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Abel, Tom] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Agertz, Oscar; Gnedin, Nickolay Y.; Kravtsov, Andrey V.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Agertz, Oscar; Read, Justin I.] Univ Surrey, Dept Phys, Guildford GU2 7XH, Surrey, England. [Bryan, Greg L.; Turk, Matthew J.] Columbia Univ, Dept Astron & Astrophys, New York, NY 10027 USA. [Ceverino, Daniel] Univ Autonoma Madrid, Dept Theoret Phys, E-28049 Madrid, Spain. [Christensen, Charlotte; Hummels, Cameron B.; Robertson, Brant E.; Thompson, Robert] Univ Arizona, Dept Astron, Tucson, AZ 85721 USA. [Dekel, Avishai; Zolotov, Adi] Hebrew Univ Jerusalem, Racah Inst Phys, Ctr Astrophys & Planetary Sci, IL-91904 Jerusalem, Israel. [Gnedin, Nickolay Y.] Fermilab Natl Accelerator Lab, Ctr Particle Astrophys, Batavia, IL 60510 USA. [Gnedin, Nickolay Y.; Kravtsov, Andrey V.; Rudd, Douglas H.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Guedes, Javiera; Hahn, Oliver; Hobbs, Alexander] ETH, Inst Astron, CH-8093 Zurich, Switzerland. [Hopkins, Philip F.] CALTECH, Dept Astron, Pasadena, CA 91125 USA. [Hopkins, Philip F.; Kuhlen, Michael] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Iannuzzi, Francesca] Max Planck Inst Astrophys, D-85741 Garching, Germany. [Keres, Dusan; Norman, Michael L.] Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA. [Klypin, Anatoly] New Mexico State Univ, Dept Astron, Las Cruces, NM 88001 USA. [Leitner, Samuel N.] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Mayer, Lucio; Teyssier, Romain] Univ Zurich, Inst Theoret Phys, CH-8057 Zurich, Switzerland. [Nagamine, Kentaro; Thompson, Robert; Todoroki, Keita] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. [Nagamine, Kentaro] Osaka Univ, Dept Earth & Space Sci, Grad Sch Sci, Toyonaka, Osaka 5600043, Japan. [Onorbe, Jose; Rocha, Miguel] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [O'Shea, Brian W.; Smith, Britton D.] Michigan State Univ, Lyman Briggs Coll, Lansing, MI 48825 USA. [O'Shea, Brian W.; Smith, Britton D.] Michigan State Univ, Dept Phys & Astron, Lansing, MI 48825 USA. [Primack, Joel R.] Univ Calif Santa Cruz, Dept Phys, Santa Cruz, CA 95064 USA. [Quinn, Thomas] Univ Washington, Dept Astron, Seattle, WA 98195 USA. [Rudd, Douglas H.] Univ Chicago, Ctr Res Comp, Chicago, IL 60637 USA. [Szalay, Alexander S.] Johns Hopkins Univ, Dept Phys & Astron, Baltimore, MD 21218 USA. [Wadsley, James W.] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Wise, John H.] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. RP Kim, JH (reprint author), Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. EM me@jihoonkim.org RI Hahn, Oliver/A-7715-2015; OI Hahn, Oliver/0000-0001-9440-1152; Nagamine, Kentaro/0000-0001-7457-8487; Turk, Matthew/0000-0002-5294-0198; Krumholz, Mark/0000-0003-3893-854X FU University of California High-Performance AstroComputing Center (UC-HiPACC) at the University of California Santa Cruz; NSF [AST-0955300, AST-1010033, OIA-1124453, AST-1229745, OCI-1053575, AST-0908819, PHY-0941373, PHY-0822648, PHYS-1066293, AST-0908499, OCI-0904484, PHY-1125897, AST-1211626]; NASA [NNX13AB84G, NNX09AG01G]; Chandra X-Ray Observatory [GO2-13162A]; UC-HiPACC; ISF [24/12, 1829/12]; GIF [G-1052-104.7/2009]; DIP; I-CORE Program of the PBC; Swiss National Science Foundation through the Ambizione Fellowship; Astronomy Center for Theory and Computation Prize Fellowship at the University of Maryland; Fulbright/MICINN Program; LANL Institute for Geophysics and Planetary Physics, NASA [NNX09AD80G, NNX12AC98G]; SNF [PP00P2_128540/1]; Kavli Foundation; Fermilab; Kavli Institute for Cosmological Physics; University of Chicago; NSF CI TraCS Fellowship [OCI-1048505] FX The authors of this article thank members of the AGORA collaboration who are not on the author list but have provided helpful suggestions on the early version of the paper, including Peter Behroozi, Romeel Dave, Michele Fumagalli, Fabio Governato, and Ramin Skibba. We thank Volker Springel for private communications on the contents of Section 5.2.3 and for providing the original version of GADGET-3. We thank Joachim Stadel and Doug Potter for private communications on the contents of Section 5.2.4 and providing the original version of PKDGRAV-2. We gratefully acknowledge the financial and logistical support from the University of California High-Performance AstroComputing Center (UC-HiPACC) during the two AGORA workshops held at the University of California Santa Cruz in 2012 and 2013. Ji-hoon Kim and Mark R. Krumholz acknowledge support from NSF through grant AST-0955300, NASA through grant NNX13AB84G, and a Chandra X-Ray Observatory grant GO2-13162A. Ji-hoon Kim is grateful for the additional support from the UC-HiPACC. He is also is grateful for the support from Stuart Marshall and the computational team at SLAC National Accelerator Laboratory during the usage of the Orange cluster for the generation and testing of the AGORA initial conditions and for the support from Shawfeng Dong and the computational team at the University of California Santa Cruz during the usage of the Hyades cluster for the analysis of the AGORA proof-of-concept runs. Avishai Dekel and Adi Zolotov acknowledge support from ISF grant 24/12, by GIF grant G-1052-104.7/2009, a DIP grant, NSF grant AST-1010033, and from the I-CORE Program of the PBC and the ISF grant 1829/12. Nathan J. Goldbaum acknowledges support from NSF grant AST-0955300 and the Graduate Research Fellowship Program. Oliver Hahn acknowledges support from the Swiss National Science Foundation through the Ambizione Fellowship. Samuel N. Leitner acknowledges support by an Astronomy Center for Theory and Computation Prize Fellowship at the University of Maryland. Piero Madau acknowledges support from NSF through grants OIA-1124453 and AST-1229745. Kentaro Nagamine and Keita Todoroki's computing time was provided by XSEDE allocation TG-AST070038N and they utilized the Texas Advanced Computing Center's Lonestar. XSEDE is supported by NSF grant OCI-1053575. Jose Onorbe acknowledges the financial support from the Fulbright/MICINN Program and NASA grant NNX09AG01G. His computing time was provided by XSEDE allocation TG-AST110035. Brian W. O'Shea and Britton D. Smith acknowledge support from the LANL Institute for Geophysics and Planetary Physics, NASA through grants NNX09AD80G and NNX12AC98G, and by NSF through grants AST-0908819, PHY-0941373, and PHY-0822648. Their computing time was provided by XSEDE allocations TG-AST090040 and TG-AST120009. Brian W. O'Shea's work was supported in part by the NSF through grant PHYS-1066293 and the hospitality of the Aspen Center for Physics. Joel R. Primack acknowledges support from NSF grant AST-1010033. Thomas Quinn acknowledges support from NSF grant AST-0908499. Justin I. Read acknowledges support from SNF grant PP00P2_128540/1. Douglas H. Rudd acknowledges support from NSF grant OCI-0904484, the Research Computing Center and the Kavli Institute for Cosmological Physics at the University of Chicago through NSF grant PHY-1125897 and an endowment from the Kavli Foundation and its founder Fred Kavli.; His work made use of computing facilities provided by the Research Computing Center at the University of Chicago, the Yale University Faculty of Arts and Sciences High Performance Computing Center, and the Joint Fermilab-KICP Supercomputing Cluster, supported by grants from Fermilab, Kavli Institute for Cosmological Physics, and the University of Chicago. Romain Teyssier and Oliver Hahn's RAMSES simulations were performed on the Cray XE6 cluster Monte Rosa at CSCS, Lugano, Switzerland. Matthew J. Turk acknowledges support by the NSF CI TraCS Fellowship award OCI-1048505. John H. Wise acknowledges support from NSF grant AST-1211626. NR 142 TC 71 Z9 71 U1 3 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0067-0049 EI 1538-4365 J9 ASTROPHYS J SUPPL S JI Astrophys. J. Suppl. Ser. PD JAN PY 2014 VL 210 IS 1 AR 14 DI 10.1088/0067-0049/210/1/14 PG 20 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA AA6VX UT WOS:000331237400005 ER PT J AU Smith, SJ Bond, TC AF Smith, S. J. Bond, T. C. TI Two hundred fifty years of aerosols and climate: the end of the age of aerosols SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID BIOMASS BURNING EMISSIONS; SULFUR-DIOXIDE EMISSIONS; GREENHOUSE GASES; SULFATE AEROSOLS; SCENARIOS; MATTER; STABILIZATION; 20TH-CENTURY; SENSITIVITY; PATHWAY AB Carbonaceous and sulfur aerosols have a substantial global and regional influence on climate, resulting in a net cooling to date, in addition to their impact on health and ecosystems. The magnitude of this influence has changed substantially over the past and is expected to continue to change into the future. An integrated picture of the changing climatic influence of black carbon, organic carbon and sulfate over the period 1850 through 2100, focusing on uncertainty, is presented using updated historical inventories and a coordinated set of emission projections. We describe, in detail, the aerosol emissions from the RCP4.5 scenario and its associated reference scenario. While aerosols have had a substantial impact on climate over the past century, we show that, by the end of the 21st century, aerosols will likely be only a minor contributor to radiative forcing due to increases in greenhouse gas forcing and a net global decrease in pollutant emissions. This outcome is even more certain under a successful implementation of a policy to limit greenhouse gas emissions as low-carbon energy technologies that do not emit appreciable aerosol or SO2 are deployed. C1 [Smith, S. J.] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. [Bond, T. C.] Univ Illinois, Dept Civil & Environm Engn, Urbana, IL 61801 USA. RP Smith, SJ (reprint author), Pacific NW Natl Lab, Joint Global Change Res Inst, 5825 Univ Res Court,Suite 3500, College Pk, MD 20740 USA. EM ssmith@pnnl.gov RI Bond, Tami/A-1317-2013 OI Bond, Tami/0000-0001-5968-8928 FU Climate Change Division, US Environmental Protection Agency (EPA); National Science Foundation [ATM-0852775]; US Department of Energy [DE-AC05-76RL01830] FX Work by S. Smith on this project was supported by the Climate Change Division, US Environmental Protection Agency (EPA). T. C. Bond was supported by the National Science Foundation under grant ATM-0852775. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy under contract DE-AC05-76RL01830. The views expressed in this paper are those of the authors alone. NR 57 TC 24 Z9 24 U1 2 U2 47 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. PY 2014 VL 14 IS 2 BP 537 EP 549 DI 10.5194/acp-14-537-2014 PG 13 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA AA1JZ UT WOS:000330853800002 ER PT J AU Tumuluru, JS Tabil, LG Song, Y Iroba, KL Meda, V AF Tumuluru, J. S. Tabil, L. G. Song, Y. Iroba, K. L. Meda, V. TI Grinding energy and physical properties of chopped and hammer-milled barley, wheat, oat, and canola straws SO BIOMASS & BIOENERGY LA English DT Article DE Agricultural straws; Chopper; Hammer mill; Grinding energy; Physical and flow properties ID PARTICLE-SIZE; ETHANOL-PRODUCTION; LIGNOCELLULOSIC BIOMASS; CORN STOVER; SWITCHGRASS; PRETREATMENT; REDUCTION; WOOD; REQUIREMENTS; PERFORMANCE AB In the present study, specific energy for grinding and physical properties of wheat, canola, oat and barley straw grinds were investigated. The initial moisture content of the straw was about 0.13-0.15 (fraction total mass basis). Particle size reduction experiments were conducted in two stages: (1) a chopper without a screen, and (2) a hammer mill using three screen sizes (19.05, 25.4, and 31.75 mm). The lowest grinding energy (1.96 and 2.91 kWh t (1)) was recorded for canola straw using a chopper and hammer mill with 19.05-mm screen size, whereas the highest (3.15 and 8.05 kWh t (1)) was recorded for barley and oat straws. The physical properties (geometric mean particle diameter, bulk, tapped and particle density, and porosity) of the chopped and hammer-milled wheat, barley, canola, and oat straw grinds measured were in the range of 0.98-4.22 mm, 36-80 kg m (3), 49-119 kg m (3), 600-1220 kg m (3), and 0.9-0.96, respectively. The average mean particle diameter was highest for the chopped wheat straw (4.22-mm) and lowest for the canola grind (0.98-mm). The canola grinds produced using the hammer mill (19.05-mm screen size) had the highest bulk and tapped density of about 80 and 119 kg m (3); whereas, the wheat and oat grinds had the lowest of about 58 and 88-90 kg m (3). The results indicate that the bulk and tapped densities are inversely proportional to the particle size of the grinds. The flow properties of the grinds calculated are better for chopped straws compared to hammer milled using smaller screen size (19.05 mm). (C) 2013 Elsevier Ltd. All rights reserved. C1 [Tumuluru, J. S.] Idaho Natl Lab, Biofuels & Renewable Energy Technol Dept, Energy Syst & Technol Div, Idaho Falls, ID 83415 USA. [Tabil, L. G.; Iroba, K. L.; Meda, V.] Univ Saskatchewan, Dept Chem & Biol Engn, Saskatoon, SK S7N 5A9, Canada. [Song, Y.] Shenyang Agr Univ, Coll Engn, Shenyang 110161, Peoples R China. RP Tumuluru, JS (reprint author), Idaho Natl Lab, Biofuels & Renewable Energy Div, POB 1625,MS 2025, Idaho Falls, ID 83415 USA. EM JayaShankar.Tumuluru@inl.gov FU Cellulosic Biofuel Network (CBioN) of Agriculture and Agri-Food Canada; Office of Biomass Program of the U.S. Department of Energy FX This research was supported financially in part by the Cellulosic Biofuel Network (CBioN) of Agriculture and Agri-Food Canada and by the Office of Biomass Program of the U.S. Department of Energy. In addition, the authors would like to thank Leslie P. Ovard and Gordon Holt of Idaho National Laboratory for their editing and formatting assistance, and Richard McCulloch, Graduate student, Utah State University, Logan, Utah for assistance in statistical analysis of the data. NR 57 TC 13 Z9 15 U1 7 U2 40 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0961-9534 EI 1873-2909 J9 BIOMASS BIOENERG JI Biomass Bioenerg. PD JAN PY 2014 VL 60 BP 58 EP 67 DI 10.1016/j.biombioe.2013.10.011 PG 10 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA AA0YU UT WOS:000330824100007 ER PT S AU Chandrasekaran, A Singh, AK AF Chandrasekaran, Aarthi Singh, Anup K. BE Alexandrov, K Johnston, WA TI One-Pot, Microscale Cell-Free Enzyme Expression and Screening SO CELL-FREE PROTEIN SYNTHESIS: METHODS AND PROTOCOLS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE One-pot method; Enzyme engineering; Cell-free enzyme expression; Activity screening; Microscale-array platform ID FREE PROTEIN-SYNTHESIS; DIRECTED EVOLUTION; BIOCATALYSTS; GENERATION; STRATEGIES; CELLULASES; SYSTEMS AB The lack of high-throughput approaches for expression and screening of large enzyme libraries remains a major bottleneck for current enzyme engineering efforts. To address this need, we have developed a high-throughput, fluorescence-based approach for rapid one-pot, microscale expression, and screening of industrial enzymes. In this chapter, we present the protocol for integration of cell-free protein expression with activity screening of enzymes in two formats: (1) a 96-well plate format and (2) a microscale-array format. Our one-pot method is ideally suited for rapid, first pass screening of enzymes and can also be used to perform detailed mechanistic analysis such as measurement of kinetics, determination of optimum temperature, and to study enzyme inhibition. C1 [Chandrasekaran, Aarthi] Joint BioEnergy Inst JBEI, Emeryville, CA 94608 USA. [Chandrasekaran, Aarthi] Sandia Natl Labs, Livermore, CA USA. [Singh, Anup K.] Sandia Natl Labs, Joint BioEnergy Inst, Biotechnol & Bioengn Dept, Livermore, CA USA. RP Chandrasekaran, A (reprint author), Joint BioEnergy Inst JBEI, Emeryville, CA 94608 USA. NR 22 TC 2 Z9 2 U1 0 U2 6 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-62703-781-5; 978-1-62703-782-2 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2014 VL 1118 BP 55 EP 69 DI 10.1007/978-1-62703-782-2_4 D2 10.1007/978-1-62703-782-2 PG 15 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA BJQ98 UT WOS:000329751700005 PM 24395409 ER PT J AU Zhang, N Shi, JW Mao, SS Guo, LJ AF Zhang, Ning Shi, Jinwen Mao, Samuel S. Guo, Liejin TI Co3O4 quantum dots: reverse micelle synthesis and visible-light-driven photocatalytic overall water splitting SO CHEMICAL COMMUNICATIONS LA English DT Article ID NANOCRYSTALS; HYDROGEN; IRRADIATION; EVOLUTION AB Co3O4 quantum dots were synthesized by a facile reverse micelle method for the first time, and were capable of splitting pure water into O-2 and H-2 stoichiometrically under visible-light irradiation (lambda > 420 nm) without any cocatalyst. C1 [Zhang, Ning; Shi, Jinwen; Mao, Samuel S.; Guo, Liejin] Xi An Jiao Tong Univ, IRCRE, State Key Lab Multiphase Flow Power Engn MFPE, Xian 710049, Shaanxi, Peoples R China. [Mao, Samuel S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Mech Engn, Berkeley, CA 94720 USA. RP Guo, LJ (reprint author), Xi An Jiao Tong Univ, IRCRE, State Key Lab Multiphase Flow Power Engn MFPE, 28 West Xianning Rd, Xian 710049, Shaanxi, Peoples R China. EM lj-guo@mail.xjtu.edu.cn RI Shi, Jinwen/D-3054-2011 OI Shi, Jinwen/0000-0001-7291-2840 FU National Natural Science Foundation of China [51302212, 51236007, 51121092]; National Basic Research Program of China [2009CB220000]; China Postdoctoral Science Foundation [2013M540745]; Fundamental Research Funds for the Central Universities [2013jdhz20] FX We are grateful for financial support by the National Natural Science Foundation of China (No. 51302212, 51236007 and 51121092), the National Basic Research Program of China (No. 2009CB220000), the China Postdoctoral Science Foundation (No. 2013M540745), and the Fundamental Research Funds for the Central Universities (No. 2013jdhz20). NR 19 TC 27 Z9 29 U1 15 U2 176 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 16 BP 2002 EP 2004 DI 10.1039/c3cc48026g PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA AA0GY UT WOS:000330774800021 PM 24413340 ER PT J AU Sacci, RL Dudney, NJ More, KL Parent, LR Arslan, I Browning, ND Unocic, RR AF Sacci, Robert L. Dudney, Nancy J. More, Karren L. Parent, Lucas R. Arslan, Ilke Browning, Nigel D. Unocic, Raymond R. TI Direct visualization of initial SEI morphology and growth kinetics during lithium deposition by in situ electrochemical transmission electron microscopy SO CHEMICAL COMMUNICATIONS LA English DT Article ID LI ELECTRODES; CARBONATE SOLUTIONS; METAL-ELECTRODES; SALT-SOLUTIONS; SPECTROSCOPY; LIQUID AB Deposition of Li is a major safety concern existing in Li-ion secondary batteries. Here we perform the first in situ high spatial resolution measurement coupled with real-time quantitative electrochemistry to characterize SEI formation on gold using a standard battery electrolyte. We demonstrate that a dendritic SEI forms prior to Li deposition and that it remains on the surface after Li electrodissolution. C1 [Sacci, Robert L.; Dudney, Nancy J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [More, Karren L.; Unocic, Raymond R.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Parent, Lucas R.; Arslan, Ilke; Browning, Nigel D.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. RP Sacci, RL (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM saccirl@ornl.gov; unocicrr@ornl.gov RI More, Karren/A-8097-2016; Dudney, Nancy/I-6361-2016; OI More, Karren/0000-0001-5223-9097; Dudney, Nancy/0000-0001-7729-6178; Unocic, Raymond/0000-0002-1777-8228; Browning, Nigel/0000-0003-0491-251X FU Office of Energy Efficiency and Renewable Energy; Vehicle Technologies Program; U.S. Department of Energy (DOE); Fluid Interface Reactions Structures and Transport (FIRST) Center, and Energy Frontier Research Center; Office of Basic Energy Sciences (BES)-DOE; laboratory directed research and development (LDRD) program at Pacific Northwest National Laboratory (PNNL); Joint Center for Energy Storage Research (JCESR); Energy Innovation Hub funded by BES-DOE FX Research supported by the Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program, U.S. Department of Energy (DOE) (RRU and KLM) and by the Fluid Interface Reactions Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the Office of Basic Energy Sciences (BES)-DOE (RLS and NJD), and as part of a user proposal by Oak Ridge National Laboratory's Center for Nanophase Materials Sciences (CNMS), which is sponsored by the Scientific User Facilities Division, BES-DOE. This work was also supported by the laboratory directed research and development (LDRD) program at Pacific Northwest National Laboratory (PNNL) (LRP and IA) and Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by BES-DOE (NDB). NR 13 TC 35 Z9 35 U1 14 U2 103 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 17 BP 2104 EP 2107 DI 10.1039/c3cc49029g PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA AA0HF UT WOS:000330775500006 PM 24413070 ER PT J AU Shao, MH Odell, JH Peles, A Su, D AF Shao, Minhua Odell, Jonathan H. Peles, Amra Su, Dong TI The role of transition metals in the catalytic activity of Pt alloys: quantification of strain and ligand effects SO CHEMICAL COMMUNICATIONS LA English DT Article ID PT-SKIN SURFACES; OXYGEN REDUCTION; FUEL-CELL; ELECTROCATALYSTS; ADSORPTION; CO AB The oxygen reduction reaction (ORR) activity as a function of thickness of the Pt shell on Pt-Ni alloy nanoparticles was established. We demonstrated that the effects of transition metals could only extend to a very thin Pt shell, which was 0.9-1.0 nm for Pt3Ni. C1 [Shao, Minhua; Odell, Jonathan H.] UTC Power, South Windsor, CT 06074 USA. [Peles, Amra] United Technol Res Ctr, E Hartford, CT 06118 USA. [Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Shao, MH (reprint author), UTC Power, South Windsor, CT 06074 USA. EM minhua@gmail.com RI Su, Dong/A-8233-2013; OI Su, Dong/0000-0002-1921-6683; Shao, Minhua/0000-0003-4496-0057 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX Use of the Center for Functional Nanomaterials (CFN) at the Brookhaven National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. NR 16 TC 14 Z9 14 U1 6 U2 65 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 17 BP 2173 EP 2176 DI 10.1039/c3cc47341d PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA AA0HF UT WOS:000330775500028 PM 24429418 ER PT J AU Xu, P Han, XJ Zhang, B Du, YC Wang, HL AF Xu, Ping Han, Xijiang Zhang, Bin Du, Yunchen Wang, Hsing-Lin TI Multifunctional polymer-metal nanocomposites via direct chemical reduction by conjugated polymers SO CHEMICAL SOCIETY REVIEWS LA English DT Review ID ENHANCED RAMAN-SPECTROSCOPY; ONE-STEP SYNTHESIS; GOLD NANOPARTICLES; ELECTROCATALYTIC PROPERTIES; POLYANILINE NANOFIBERS; FACILE SYNTHESIS; CATALYTIC-PROPERTIES; CONDUCTING POLYMERS; AU NANOPARTICLES; COMPOSITE FILMS AB Noble metal nanoparticles (MNPs) have attracted continuous attention due to their promising applications in chemistry, physics, bioscience, medicine and materials science. As an alternative to conventional solution chemistry routes, MNPs can be directly synthesized through a conjugated polymer (CP) mediated technique utilizing the redox chemistry of CPs to chemically reduce the metal ions and modulate the size, morphology, and structure of the MNPs. The as-prepared multifunctional CP-MNP nanocomposites have shown application potentials as highly sensitive surface enhanced Raman spectroscopy (SERS) substrates, effective heterogeneous catalysts for organic synthesis and electrochemistry, and key components for electronic and sensing devices. In this tutorial review, we begin with a brief introduction to the chemical nature and redox properties of CPs that enable the spontaneous reduction of noble metal ions to form MNPs. We then focus on recent progress in control over the size, morphology and structure of MNPs during the conjugated polymer mediated syntheses of CP-MNP nanocomposites. Finally, we highlight the multifunctional CP-MNP nanocomposites toward their applications in sensing, catalysis, and electronic devices. C1 [Xu, Ping; Han, Xijiang; Zhang, Bin; Du, Yunchen] Harbin Inst Technol, Dept Chem, HIT HAS Lab High Energy Chem & Interdisciplinary, Harbin 150001, Peoples R China. [Xu, Ping; Wang, Hsing-Lin] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. RP Xu, P (reprint author), Harbin Inst Technol, Dept Chem, HIT HAS Lab High Energy Chem & Interdisciplinary, Harbin 150001, Peoples R China. EM pxu@hit.edu.cn; hanxijiang@hit.edu.cn; hwang@lanl.gov RI Xu, Ping/I-1910-2013 OI Xu, Ping/0000-0002-1516-4986 FU China Postdoctor Fund, NSFC [21203045, 21101041, 21003029, 21071037, 91122002, 51377048]; Fundamental Research Funds for the Central Universities [HIT.NSRIF. 201006, 2011017, HIT.BRETIII. 201223]; 9th Thousand Foreign Experts Program; LANL; Basic Energy Science (BES); Biomolecular Materials Program, Materials and Engineering Division; Laboratory Directed Research and Development (LDRD) fund under the auspices of DOE FX PX acknowledges support from the China Postdoctor Fund, NSFC (Nos 21203045, 21101041, 21003029, 21071037, 91122002, 51377048), Fundamental Research Funds for the Central Universities (Nos HIT.NSRIF. 2010065 and 2011017, and HIT.BRETIII.201223), the 9th Thousand Foreign Experts Program, and Director's Postdoctoral Fellow from LANL. Preparation of nanostructured metals for catalytic studies was supported by Basic Energy Science (BES), and Biomolecular Materials Program, Materials and Engineering Division. HLW acknowledges support from the Laboratory Directed Research and Development (LDRD) fund under the auspices of DOE. NR 50 TC 69 Z9 69 U1 15 U2 230 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0306-0012 EI 1460-4744 J9 CHEM SOC REV JI Chem. Soc. Rev. PY 2014 VL 43 IS 5 BP 1349 EP 1360 DI 10.1039/c3cs60380f PG 12 WC Chemistry, Multidisciplinary SC Chemistry GA AA6DG UT WOS:000331188400001 PM 24363080 ER PT J AU Jacob, F Wynne, A Liu, Y Gray, J AF Jacob, Ferosh Wynne, Adam Liu, Yan Gray, Jeff TI Domain-Specific Languages for Developing and Deploying Signature Discovery Workflows SO COMPUTING IN SCIENCE & ENGINEERING LA English DT Article AB Domain-agnostic signature discovery supports scientific investigation across domains through algorithm reuse. A new software tool defines two simple domain-specific languages that automate processes that support the reuse of existing algorithms in different workflow scenarios. The tool is demonstrated with a signature discovery workflow composed of services that wrap original scripts running high-performance computing tasks. C1 [Wynne, Adam] Pacific NW Natl Lab, Natl Secur Directorate, Richland, WA 99352 USA. [Liu, Yan] Concordia Univ, Fac Engn & Comp Sci, Montreal, PQ, Canada. [Gray, Jeff] Univ Alabama, Dept Comp Sci, Tuscaloosa, AL 35487 USA. EM ferosh.jacob@careerbuilder.com; wynne@pnnl.gov; yan.liu@concordia.ca; gray@cs.ua.edu NR 12 TC 1 Z9 1 U1 0 U2 2 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1521-9615 EI 1558-366X J9 COMPUT SCI ENG JI Comput. Sci. Eng. PD JAN-FEB PY 2014 VL 16 IS 1 BP 52 EP 64 PG 13 WC Computer Science, Interdisciplinary Applications SC Computer Science GA AA5QG UT WOS:000331154100007 ER PT J AU Frandsen, C Legg, BA Comolli, LR Zhang, HZ Gilbert, B Johnson, E Banfield, JF AF Frandsen, Cathrine Legg, Benjamin A. Comolli, Luis R. Zhang, Hengzhong Gilbert, Benjamin Johnson, Erik Banfield, Jillian F. TI Aggregation-induced growth and transformation of beta-FeOOH nanorods to micron-sized alpha-Fe2O3 spindles SO CRYSTENGCOMM LA English DT Article ID ORIENTED ATTACHMENT; CRYSTAL-GROWTH; HEMATITE PARTICLES; NANOPARTICLES; MECHANISM; TITANIA AB Intimate interconnection of crystal growth, (oriented) aggregation and phase transformation seem common in the formation of nano-and microcrystalline materials from solutions. Yet, the mechanistic linkages between the different processes have not been fully understood. In this work, we studied the hydrothermal growth of akaganeite (beta-FeOOH) nanorods and their transformation to micron-sized hematite (alpha-Fe2O3) spindles using high-resolution cryogenic transmission electron microscopy (cryo-TEM). Only akaganeite particles and hematite spindles were detected in the samples. Further, cryo-electron 3D tomograms show that akaganeite nanorods were aggregated into loose three-dimensional networks with some embedded hematite spindles. Based on our cryo-TEM and additional X-ray diffraction, electron microscopy, and chemical data, we propose the following mechanism: first, formation of the early-stage hematite spindles is driven by phase stability change due to increase in size caused by oriented aggregation of akaganeite. Then, akaganeite particles continue to transform to hematite upon contact with and recrystallization onto hematite surfaces, making hematite grow with a constant aspect ratio and forming micronsized nano-porous single-crystal spindles. Our growth model interprets experimental observations well and it resolves previous long-time debate over whether the hematite spindles are formed via classical Ostwald ripening or by oriented aggregation of hematite nanoparticles. Possibly, this aggregation-based concurrent growth and transformation model may also be applicable to crystal growth and phase transformation in other systems. C1 [Frandsen, Cathrine; Legg, Benjamin A.; Zhang, Hengzhong; Banfield, Jillian F.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Frandsen, Cathrine] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark. [Comolli, Luis R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Gilbert, Benjamin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Johnson, Erik] Univ Copenhagen, Niels Bohr Inst, DK-2100 Copenhagen, Denmark. RP Frandsen, C (reprint author), Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. EM fraca@fysik.dtu.dk; jbanfield@berkeley.edu RI Gilbert, Benjamin/E-3182-2010; Frandsen, Cathrine/A-5729-2011 OI Frandsen, Cathrine/0000-0001-5006-924X FU Danish Councils for Independent Research; U.S. National Science Foundation [CHE-1213835]; U.S. Department of Energy [DE-AC02-05CH11231]; National Center for Electron Microscopy, Lawrence Berkeley Lab FX CF acknowledges funding from the Danish Councils for Independent Research. HZ and JFB acknowledge financial support from the U.S. National Science Foundation (grant no. CHE-1213835). LRC, HZ, JFB and BL also acknowledge support from the U.S. Department of Energy (grant no. DE-AC02-05CH11231). The authors acknowledge allocation of beam time at the Advanced Light Source, Lawrence Berkeley National Laboratory. The authors acknowledge support of the National Center for Electron Microscopy, Lawrence Berkeley Lab, which is supported by the U.S. Department of Energy under Contract # DE-AC02-05CH11231. NR 30 TC 32 Z9 32 U1 3 U2 98 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1466-8033 J9 CRYSTENGCOMM JI Crystengcomm PY 2014 VL 16 IS 8 BP 1451 EP 1458 DI 10.1039/c3ce40983j PG 8 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA AA0JI UT WOS:000330781000007 ER PT J AU Vu, TA Reagan, MM Li, DS Legg, B De Yoreo, JJ Banfield, JF Zhang, HZ AF Thien An Vu Reagan, Mary M. Li, Dongsheng Legg, Benjamin De Yoreo, James J. Banfield, Jillian F. Zhang, Hengzhong TI Kinetics of crystal growth of nanogoethite in aqueous solutions containing nitrate and sulfate anions SO CRYSTENGCOMM LA English DT Article ID ORIENTED ATTACHMENT; HYDROTHERMAL CONDITIONS; NANOCRYSTALLINE ZNS; AGGREGATION; GOETHITE; NANORODS; TRANSFORMATIONS; FERRIHYDRITE; TEMPERATURE; MORPHOLOGY AB Iron oxyhydroxide nanoparticles, relatively abundant and highly reactive components of most natural ecosystems, are known to grow via the oriented attachment (OA)-based crystal growth pathway. Here, we conducted experiments in highly alkaline solutions containing sulfate and nitrate anions to test the differential impact of these anions on the various steps in this growth pathway. Nanogoethite (alpha-FeOOH) was prepared by reacting ferric sulfate or ferric nitrate with potassium hydroxide, and aging at room temperature, 50, 60 and 70 degrees C. X-ray diffraction (XRD) was used to confirm the synthesis of goethite and Rietveld analyses were used to determine the particle sizes in samples with different aging times. Particle morphology and microstructure of some samples were investigated using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). TEM images confirmed growth of goethite nanorods via OA. OA growth kinetics were modeled using a previously reported kinetic equation. An Arrhenius plot indicated the activation energy for OA-based crystal growth in the sulfate system was 45.2 kJ mol(-1), higher than in the nitrate system (23.1 kJ mol(-1)). The magnitude of the activation energy suggests that the rate-limiting step for OA growth is diffusion of nanoparticles in solution, a first step necessary for particle-particle attachment. We attribute the larger effect of sulfate compared to nitrate on the activation energy to greater structuring of water by sulfate. The kinetic pre-exponential factor for the sulfate system is much higher than that for the nitrate system, and results in faster growth kinetics at high temperature. Sulfate may accelerate the dehydration of the interface, a subsequent step required for OA-based growth, possibly through increasing the rate of water exchange at the nanoparticle surfaces. These findings motivate conduction of new experiments to further probe the kinetics of individual steps in OA-based crystal growth, suggest routes to inhibit or promote OA relative to atomby- atom growth pathways, and provide clues to how variation in solution chemistry could impact mineral growth in natural systems. C1 [Thien An Vu; Reagan, Mary M.; Legg, Benjamin; Banfield, Jillian F.; Zhang, Hengzhong] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Li, Dongsheng; De Yoreo, James J.] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. RP Vu, TA (reprint author), Nguoi Viet Daily News, 14771 Moran St, Westminster, CA 92693 USA. EM heng@eps.berkeley.edu FU National Science Foundation [EAR-0920921, CHE-1213835]; U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Tim Teague for assistance in SEM. This research was supported by the National Science Foundation (grant no. EAR-0920921 and CHE-1213835) and U.S. Department of Energy (grant no. DE-AC02-05CH11231). NR 40 TC 7 Z9 7 U1 3 U2 66 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1466-8033 J9 CRYSTENGCOMM JI Crystengcomm PY 2014 VL 16 IS 8 BP 1466 EP 1471 DI 10.1039/c3ce41685b PG 6 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA AA0JI UT WOS:000330781000009 ER PT S AU Hillson, NJ AF Hillson, Nathan J. BE Valla, S Lale, R TI j5 DNA Assembly Design Automation SO DNA CLONING AND ASSEMBLY METHODS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE DNA assembly; Design automation; BioCAD; Combinatorial library; Synthetic biology ID POLYMERASE EXTENSION CLONING; HIGH-THROUGHPUT CLONING; GENE-EXPRESSION; ONE-POT; LIBRARIES; RECOMBINATION; NETWORKS; PATHWAYS; SOFTWARE; ELEMENTS AB Modern standardized methodologies, described in detail in the previous chapters of this book, have enabled the software-automated design of optimized DNA construction protocols. This chapter describes how to design (combinatorial) scar-less DNA assembly protocols using the web-based software j5. j5 assists biomedical and biotechnological researchers construct DNA by automating the design of optimized protocols for flanking homology sequence as well as type IIS endonuclease-mediated DNA assembly methodologies. Unlike any other software tool available today, j5 designs scar-less combinatorial DNA assembly protocols, performs a cost-benefit analysis to identify which portions of an assembly process would be less expensive to outsource to a DNA synthesis service provider, and designs hierarchical DNA assembly strategies to mitigate anticipated poor assembly junction sequence performance. Software integrated with j5 add significant value to the j5 design process through graphical user-interface enhancement and downstream liquid-handling robotic laboratory automation. C1 [Hillson, Nathan J.] Joint BioEnergy Inst, Fuels Synth Div, Emeryville, CA 94608 USA. [Hillson, Nathan J.] DOE Joint Genome Inst, Walnut Creek, CA USA. [Hillson, Nathan J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys BioSci Div, Berkeley, CA 94720 USA. RP Hillson, NJ (reprint author), Joint BioEnergy Inst, Fuels Synth Div, Emeryville, CA 94608 USA. NR 43 TC 5 Z9 5 U1 0 U2 4 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-62703-763-1; 978-1-62703-764-8 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2014 VL 1116 BP 245 EP 269 DI 10.1007/978-1-62703-764-8_17 D2 10.1007/978-1-62703-764-8 PG 25 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA BJR28 UT WOS:000329761800018 PM 24395369 ER PT J AU Fisch, NJ AF Fisch, N. J. TI METHODS OF RADIO-FREQUENCY CURRENT DRIVE SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE noninductive current drive; rf waves; rf current drive ID ENERGETIC ALPHA-PARTICLES; ELECTRON-CYCLOTRON WAVES; ION-BERNSTEIN WAVES; LOWER-HYBRID WAVES; CURRENT GENERATION; PLASMA; TOKAMAK AB Radio-frequency waves can penetrate thermonuclear plasmas, depositing momentum and energy with great selectivity: in select resonant ions or electrons, in select resonant regions, and with select momentum. When these waves are injected asymmetrically with respect to the toroidal direction in tokamaks, they can drive a toroidal electric current. The advantage of driving this current by waves is that a tokamak reactor might then be operated in the steady state. This lecture will review the elementary processes of wave-particle interactions in plasma that underlie the current drive effect. C1 Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Fisch, NJ (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM fisch@princeton.edu FU U.S. Department of Energy [DE-AC02-09CH11466] FX This work was supported by the U.S. Department of Energy under contract DE-AC02-09CH11466. The author acknowledges the hospitality of the Weizmann Institute of Science, where he held a Weston Visiting Professorship for much of the time during which this manuscript was prepared. NR 36 TC 1 Z9 1 U1 0 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2014 VL 65 IS 1 SI SI BP 1 EP 9 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA AA0XM UT WOS:000330820700002 ER PT J AU Dodin, IY AF Dodin, I. Y. TI ON VARIATIONAL METHODS IN THE PHYSICS OF PLASMA WAVES SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE variational formalism; adiabatic waves; BGK modes ID WEAKLY INHOMOGENEOUS-PLASMA; NONLINEAR FREQUENCY-SHIFT; MANLEY-ROWE RELATIONS; TIME-VARYING PLASMAS; DC ELECTRIC-FIELD; TRAPPED-PARTICLES; CHARGED PARTICLES; ELECTROMAGNETIC-WAVES; GEOMETRICAL-OPTICS; POTENTIAL WELLS AB A first-principle variational approach to adiabatic collisionless plasma waves is described. The focus is made on one-dimensional electrostatic oscillations, including phase-mixed electron plasma waves (EPWs) with trapped particles, such as Bernstein-Greene-Kruskal modes. Whitham's theory is extended by an explicit calculation of the EPW Lagrangian, which is related to the oscillation-center energies of individual particles in a periodic field, and those are found by a quadrature. Some I. INTRODUCTION paradigmatic physics of EPWs is discussed for illustration purposes. C1 Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Dodin, IY (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM idodin@pppl.gov FU U.S. Department of Energy (DOE) [DE-AC02-09CH11466]; NNSA SSAA program through DOE [DE274-FG52-08NA28553]; U.S. Defense Threat Reduction Agency [HDTRA1-11-1-0037] FX The work was supported by the U.S. Department of Energy (DOE) through contract DE-AC02-09CH11466, by the NNSA SSAA program through DOE research grant DE274-FG52-08NA28553, and by the U.S. Defense Threat Reduction Agency through research grant HDTRA1-11-1-0037. NR 113 TC 9 Z9 10 U1 0 U2 4 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2014 VL 65 IS 1 SI SI BP 54 EP 78 PG 25 WC Nuclear Science & Technology SC Nuclear Science & Technology GA AA0XM UT WOS:000330820700006 ER PT J AU Fisch, NJ AF Fisch, N. J. TI SOME UNSOLVED CHALLENGES IN RADIO-FREQUENCY HEATING AND CURRENT DRIVE SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE noninductive current drive; rf waves; rf current drive ID LOWER-HYBRID WAVES; ENERGETIC ALPHA-PARTICLES; TRANSFORMER RECHARGING EXPERIMENTS; ION-BERNSTEIN WAVES; CURRENT GENERATION; TOKAMAK; PLASMA AB Several unsolved challenges in radio-frequency heating and current drive are highlighted. These include current drive in magnetic geometries in which the toroidal magnetic field cannot be assumed to be dominant, current start-up with hyperresistivity, current drive with oscillating parameters, and synergistic effects between current drive and alpha channeling. These challenges are not necessarily straightforward to address, and it is possible that the challenges cannot even be met, but were they met, at least in some cases, there is the potential of significant consequence. C1 Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Fisch, NJ (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM fisch@princeton.edu FU U.S. Department of Energy [DE-AC0209CH11466] FX This work was supported by the U.S. Department of Energy under contract DE-AC0209CH11466. The author acknowledges the hospitality of the Weizmann Institute of Science, where he held a Weston Visiting Professorship during much of the time over which this manuscript was prepared. NR 42 TC 2 Z9 3 U1 1 U2 5 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2014 VL 65 IS 1 SI SI BP 79 EP 87 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA AA0XM UT WOS:000330820700007 ER PT J AU Bae, YS Joung, M Jeong, JH Yoon, SW Kim, JH Hahn, SH Ko, WH Lee, SG Lee, KD Yang, HL Oh, YK Kwak, JG Namkung, W Cho, MH Park, H Kim, K Na, YS Prater, R Gorelov, Y Lohr, J Ellis, R Hosea, J Sakamoto, K Kajiwara, K Oda, Y Tanaka, H Maekawa, T Hada, K AF Bae, Y. S. Joung, M. Jeong, J. H. Yoon, S. W. Kim, J. H. Hahn, S. H. Ko, W. H. Lee, S. G. Lee, K. D. Yang, H. L. Oh, Y. K. Kwak, J. G. Namkung, W. Cho, M. H. Park, H. Kim, K. Na, Y. -S. Prater, R. Gorelov, Y. Lohr, J. Ellis, R. Hosea, J. Sakamoto, K. Kajiwara, K. Oda, Y. Tanaka, H. Maekawa, T. Hada, K. CA KSTAR TEAM TI PHYSICS AND EXPERIMENTAL RESULTS OF KSTAR ECH SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE KSTAR; ECH; ECCD ID DISCHARGES; TOKAMAK AB Since the first plasma in Korea Superconducting Tokamak Advanced Research (KSTAR), the electron cyclotron heating (ECH) system has been an essential tool for ECH-assisted start-up using second-harmonic 84-GHz and 110-GHz ECH and for experimental studies of other physics issues such as edge-localized mode control, rotation control, sawtooth control, tearing mode control, and core impurity control for long-pulse discharge and noninductive start-up. The loop voltage in KSTAR is limited by superconducting ohmic coils and a thick vacuum vessel. The ECH-assisted start-up was useful to overcome burnthrough during the ramp-up phase with limited loop voltage by the electron cyclotron beam injection before or after the onset of the inductive loop voltage to reduce resistive power consumption. Later, the 170-GHz ECH-system is installed as a main electron heating and local current drive for the I. INTRODUCTION control of magnetohydrodynamic modes such as sawteeth and neoclassical tearing modes. The 170-GHz gyrotron is an ITER preprototype gyrotron developed by the Japan Atomic Energy Agency. Second-harmonic 170-GHz ECH-assisted start-up was also attempted with a raised toroidal magnetic field of 3 Tin the 2011 KSTAR campaign, and flux saving in the ramp-up phase was observed. This lecture describes the physics issues and experimental results of the KSTAR ECH system. The present status and an upgrade plan of the KSTAR ECH system is also described. C1 [Bae, Y. S.; Joung, M.; Jeong, J. H.; Yoon, S. W.; Kim, J. H.; Hahn, S. H.; Ko, W. H.; Lee, S. G.; Lee, K. D.; Yang, H. L.; Oh, Y. K.; Kwak, J. G.; KSTAR TEAM] Natl Fus Res Inst, Taejon 305333, South Korea. [Namkung, W.; Cho, M. H.; Park, H.] Pohang Univ Sci & Technol, Pohang 790784, South Korea. [Kim, K.; Na, Y. -S.] Seoul Natl Univ, Seoul, South Korea. [Prater, R.; Gorelov, Y.; Lohr, J.] Gen Atom Co, San Diego, CA 92186 USA. [Ellis, R.; Hosea, J.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Sakamoto, K.; Kajiwara, K.; Oda, Y.] Japan Atom Energy Agcy, Naka, Ibaraki 3110193, Japan. [Tanaka, H.; Maekawa, T.; Hada, K.] Kyoto Univ, Grad Sch Energy Sci, Kyoto 6068502, Japan. RP Bae, YS (reprint author), Natl Fus Res Inst, Taejon 305333, South Korea. EM ysbae@nfri.re.kr FU Ministry of Education, Science and Technology FX The authors would like to thank many colleagues on the KSTAR team and Pohang University of Science and Technology, General Atomics, Princeton Plasma Physics Laboratory, Japan Atomic Energy Agency, and Kyoto University for their efforts in the experiments and KSTAR ECH system development. This work was supported by the Ministry of Education, Science and Technology. NR 29 TC 2 Z9 2 U1 1 U2 13 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2014 VL 65 IS 1 SI SI BP 88 EP 102 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA AA0XM UT WOS:000330820700008 ER PT J AU Neil, GR AF Neil, George R. TI Accelerator Sources for THz Science: A Review SO JOURNAL OF INFRARED MILLIMETER AND TERAHERTZ WAVES LA English DT Article DE Accelerator; Applications; FEL; FIR; Oscillator; THz ID FREE-ELECTRON LASER; COHERENT TRANSITION RADIATION; MILLIMETER-WAVE REGION; ENERGY RECOVERY; QUANTUM-WELLS; BEAM; OPERATION; LINAC AB Free Electron Lasers have been around since 1977 providing not only a test bed for the physics of FELs and electron/photon interactions but as a workhorse of scientific research. More than 30 FELs are presently operating around the world spanning a wavelength range from the millimeter region to the hard x-ray using direct current and rf linear accelerators or storage rings as electron sources. The characteristics that have driven the development of these sources are the desire for high peak and average power, high micropulse energies, wavelength tunability, timing flexibility, and wavelengths that are unavailable from more conventional laser sources. Operation of FELs in the far infrared to terahertz regime poses special challenges which have been and are being addressed at a number of facilities around the world. This paper will review a number of former and existing FELs operating in this regime and discuss future efforts. Broadband collective radiation from relativistic electrons also plays a significant role in the production of FIR/THz radiation and several groups are taking advantage of this source for users. Applications for use of the radiation have evolved from simple imaging to complex pump probe tests of insulator/metal transitions and energy flow in organic molecules. We will discuss the technologies for generating the IR/FIR/THz radiation and cover some of the unique applications of such sources. C1 Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Neil, GR (reprint author), Thomas Jefferson Natl Accelerator Facil, 12000 Jefferson Ave, Newport News, VA 23606 USA. EM neil@jlab.org FU U.S. DOE [DE-AC05-06OR23177]; U.S. Government FX I have drawn on the support of a number of scientists at JLab and around the world in assembling this paper. I especially want to thank Masahiko Tani for his significant efforts in helping me understand the extensive research activities underway in Japan. At JLab I'd like to acknowledge the support of our entire FEL Team and especially Gwyn P. Williams. For information on their facilities I'd like to thank Todd Smith, Bill Colson, Gian Piero Gallerano, Avi Gover, Lex van der Meer, Kunio Awazu, and Esuke Minehara. 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. NR 53 TC 5 Z9 5 U1 2 U2 34 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1866-6892 EI 1866-6906 J9 J INFRARED MILLIM TE JI J. Infrared Millim. Terahertz Waves PD JAN PY 2014 VL 35 IS 1 BP 5 EP 16 DI 10.1007/s10762-013-9999-x PG 12 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA AA2WX UT WOS:000330956000003 ER PT J AU Doeff, MM Cabana, J Shirpour, M AF Doeff, Marca M. Cabana, Jordi Shirpour, Mona TI Titanate Anodes for Sodium Ion Batteries SO JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS LA English DT Review DE Sodium ion battery; Anodes; Titanates; Sodium nonatitanate; Lepidocrocite structures ID CRYSTAL-STRUCTURE; ELECTROCHEMICAL PROPERTIES; INTERCALATION PROPERTIES; ELECTRON-DIFFRACTION; LAYERED STRUCTURE; CATHODE MATERIAL; NA2TI6O13; NA; INSERTION; EXCHANGE AB For reasons of cost and supply security issues, there is growing interest in the development of rechargeable sodium ion batteries, particularly for large-scale grid storage applications. Like the much better known and technologically important lithium ion analogs, the devices operate by shuttling alkali metal cations between two host materials, which undergo insertion processes at different electrochemical potentials. A particular challenge for the sodium systems is identification of a suitable anode material due to the fact that sodium does not intercalate into graphite. Although several alternatives, including disordered carbons and alloys are being investigated, the most promising options at present lie with titanates, not in the least because of attractive characteristics such as low toxicity, ease of synthesis, wide availability, and low cost. A large variety of sodium titanate compounds can be prepared, many of which have tunnel or layered structures that can readily undergo reversible reductive intercalation reactions. A brief overview of the physical, structural, and electrochemical characteristics of several of the most promising materials for sodium-ion battery applications is given in this paper, and a comparison is made between the sodium and the lithium insertion behaviors. For some of these compounds, insertion of sodium occurs at unusually low potentials, a feature that has important implications for the design of high-energy sodium-ion systems. C1 [Doeff, Marca M.; Cabana, Jordi; Shirpour, Mona] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Doeff, MM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. EM mmdoeff@lbl.gov RI Cabana, Jordi/G-6548-2012; OI Cabana, Jordi/0000-0002-2353-5986; Doeff, Marca/0000-0002-2148-8047 FU Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under US. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under US. Department of Energy Contract DE-AC02-05CH11231. NR 55 TC 22 Z9 22 U1 16 U2 237 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1574-1443 EI 1574-1451 J9 J INORG ORGANOMET P JI J. Inorg. Organomet. Polym. Mater. PD JAN PY 2014 VL 24 IS 1 BP 5 EP 14 DI 10.1007/s10904-013-9977-8 PG 10 WC Polymer Science SC Polymer Science GA AA1LE UT WOS:000330856900002 ER PT J AU Willey, AD Holt, JM Larsen, BA Blackburn, JL Liddiard, S Abbott, J Coffin, M Vanfleet, RR Davis, RC AF Willey, Anthony D. Holt, Josh M. Larsen, Brian A. Blackburn, Jeffrey L. Liddiard, Steven Abbott, Jonathan Coffin, Mallorie Vanfleet, Richard R. Davis, Robert C. TI Thin films of carbon nanotubes via ultrasonic spraying of suspensions in N-methyl-2-pyrrolidone and N-cyclohexyl-2-pyrrolidone SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B LA English DT Article ID TRANSPARENT; SURFACTANT; FABRICATION; DISPERSION; SOLVENTS AB Described is a method for ultrasonically spraying thin films of carbon nanotubes that have been suspended in organic solvents. Nanotubes were sonicated in N-methyl-2-pyrrolidone or N-cyclohexyl-2-pyrrolidone (CHP) and then sprayed onto a heated substrate using an ultrasonic spray nozzle. The solvent was quickly evaporated, leaving a thin film of randomly oriented nanotubes. Unlike other methods of spraying nanotube films, this does not require removal of surfactant after spraying and is compatible with creating films of functionalized nanotubes. Film thickness was controlled by the spray time and films were sprayed with thicknesses between 10 and 500 nm. Single-walled, multiwalled, and functionalized multiwalled nanotubes were sprayed. Transparent conducting thin films prepared by spraying single-walled carbon nanotubes dispersed in CHP demonstrated similar sheet resistance (for a given optical transmittance) as those prepared by spraying aqueous polymer-based dispersions that required postdeposition polymer removal. (C) 2014 American Vacuum Society. C1 [Willey, Anthony D.; Vanfleet, Richard R.; Davis, Robert C.] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA. [Holt, Josh M.; Larsen, Brian A.; Blackburn, Jeffrey L.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Liddiard, Steven; Abbott, Jonathan; Coffin, Mallorie] Moxtek Inc, Orem, UT 84057 USA. RP Willey, AD (reprint author), Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA. EM davis@byu.edu OI Abbott, Jonathan/0000-0001-6692-0617 NR 20 TC 4 Z9 4 U1 2 U2 23 PU A V S AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 1071-1023 J9 J VAC SCI TECHNOL B JI J. Vac. Sci. Technol. B PD JAN PY 2014 VL 32 IS 1 AR 011218 DI 10.1116/1.4861370 PG 5 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Physics, Applied SC Engineering; Science & Technology - Other Topics; Physics GA AA0GT UT WOS:000330774300021 ER PT J AU Xi, YY Hsieh, YL Hwang, YH Li, S Ren, F Pearton, SJ Patrick, E Law, ME Yang, G Kim, HY Kim, J Baca, AG Allerman, AA Sanchez, CA AF Xi, Yuyin Hsieh, Yueh-Ling Hwang, Ya-Hsi Li, Shun Ren, Fan Pearton, Stephen J. Patrick, Erin Law, Mark E. Yang, Gwangseok Kim, Hong-Yeol Kim, Jihyun Baca, Albert G. Allerman, Andrew A. Sanchez, Carlos A. TI Effect of 5 MeV proton radiation on DC performance and reliability of circular-shaped AlGaN/GaN high electron mobility transistors SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B LA English DT Article ID IRRADIATION; GAN; LAYERS AB The authors report an investigation of the effect of different doses of 5 MeV proton irradiation on circular-shaped AlGaN/GaN high electron mobility transistors. The degradation of saturation drain current (I-DSS) was minimal up to an irradiation dose of 2 x 10 13 cm(-2). By comparison, a dose of 2 x 10 14 cm(-2) dose produced a 12.5% reduction of IDSS and 9.2% increase of sheet resistance. In addition, the threshold voltage showed larger positive shifts for 2 x 10 14 cm(-2) dose compared to 2 x 10 13 cm(-2), and both of these doses produced showed larger shifts for smaller gate to drain distances. Increases of 39.8% and 47.1%, respectively, in the breakdown voltage for 6 and 10 mu m drain to gate distances (L-GD) was observed and was attributed to the creation of a virtual gate at the AlGaN/GaN interface due to the irradiation, which reduced the peak electric field at the drain side of the gate edge. (C) 2014 American Vacuum Society. C1 [Xi, Yuyin; Hsieh, Yueh-Ling; Hwang, Ya-Hsi; Li, Shun; Ren, Fan] Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. [Pearton, Stephen J.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Patrick, Erin; Law, Mark E.] Univ Florida, Dept Elect & Comp Engn, Gainesville, FL 32611 USA. [Yang, Gwangseok; Kim, Hong-Yeol; Kim, Jihyun] Korea Univ, Dept Chem & Biol Engn, Seoul 136713, South Korea. [Baca, Albert G.; Allerman, Andrew A.; Sanchez, Carlos A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Xi, YY (reprint author), Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. EM fren@che.ufl.edu RI Kim, Jihyun/F-6940-2013; Patrick, Erin/F-2948-2017 FU U.S. DOD HDTRA [1-11-1-0020]; Basic Science Research Program through the National Research Foundation of Korea (NRF); Ministry of Education, Science and Technology [2012R1A1A2042761] FX The work performed at UF was supported by an U.S. DOD HDTRA Grant No. 1-11-1-0020, monitored by James Reed and an AFOSR MURI monitored by James Huang. The research at Korea University was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (Grant No. 2012R1A1A2042761). NR 29 TC 1 Z9 1 U1 0 U2 7 PU A V S AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 1071-1023 J9 J VAC SCI TECHNOL B JI J. Vac. Sci. Technol. B PD JAN PY 2014 VL 32 IS 1 AR 012201 DI 10.1116/1.4836577 PG 7 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Physics, Applied SC Engineering; Science & Technology - Other Topics; Physics GA AA0GT UT WOS:000330774300026 ER PT J AU Zhou, L Johnson, MR Smith, DJ Meyer, DJ Storm, DF Katzer, DS Downey, BP AF Zhou, Lin Johnson, Michael R. Smith, David J. Meyer, David J. Storm, David F. Katzer, Douglas Scott Downey, Brian P. TI Microstructure of Ti/Al/Ni/Au ohmic contacts for N-polar GaN/AlGaN high electron mobility transistor devices SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B LA English DT Article ID GAN; TI/AL; HEMTS; LAYER AB The microstructure of Ti/Al/Ni/Au ohmic contacts on N-polar GaN/AlGaN high electron mobility transistor heterostructures annealed from 800 degrees C to 900 degrees C has been studied using transmission electron microscopy and associated analytical techniques. Two ohmic metal stacks with different Ti/Al/Ni/Au layer thicknesses (20/200/40/50 nm and 20/100/10/50 nm) have been examined. Samples with low ohmic contact resistance after annealing were found to have two common characteristics: (1) the top GaN channel layer had completely reacted with Ti metal to form a polycrystalline TiN layer and (2) a similar to 5 nm-thick Au-rich layer was present near the TiN/AlGaN interface. Possible conduction mechanisms related to the presence of Au in low ohmic contact resistance samples are discussed. (C) 2014 American Vacuum Society. C1 [Zhou, Lin; Johnson, Michael R.; Smith, David J.] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA. [Meyer, David J.; Storm, David F.; Katzer, Douglas Scott; Downey, Brian P.] Naval Res Lab, Elect Sci & Technol Div, Washington, DC 20375 USA. RP Zhou, L (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA. EM linzhou@asu.edu FU Air Force Research Laboratory Sensors Directorate Technical Area Task [HC1047-05-D-4005, 117]; Office of Naval Research FX The electron microscopy studies at Arizona State University (L.Z. and D.J.S.) were carried out under contract to Wyle Laboratories as part of Reliability Information Analysis Center (RIAC) Contract HC1047-05-D-4005 (Monitor: Stephen Tetlak), under the Air Force Research Laboratory Sensors Directorate Technical Area Task 117 (Monitor: Chris Bozada). The work at NRL was supported by the Office of Naval Research. The authors also acknowledge use of facilities in the John M. Cowley Center for High Resolution Electron Microscopy at Arizona State University. NR 17 TC 3 Z9 5 U1 2 U2 27 PU A V S AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 1071-1023 J9 J VAC SCI TECHNOL B JI J. Vac. Sci. Technol. B PD JAN PY 2014 VL 32 IS 1 AR 011201 DI 10.1116/1.4829878 PG 5 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Physics, Applied SC Engineering; Science & Technology - Other Topics; Physics GA AA0GT UT WOS:000330774300004 ER PT J AU Liu, BW Yu, XY Zhu, ZH Hua, X Yang, L Wang, ZY AF Liu, Bingwen Yu, Xiao-Ying Zhu, Zihua Hua, Xin Yang, Li Wang, Zhaoying TI In situ chemical probing of the electrode-electrolyte interface by ToF-SIMS SO LAB ON A CHIP LA English DT Article ID SCANNING-TUNNELING-MICROSCOPY; LIQUID-SOLID INTERFACE; AQUEOUS SURFACES; EX-SITU; AU(111); STM; LEVEL; LEED AB A portable vacuum interface allowing direct probing of the electrode-electrolyte interface was developed. A classical electrochemical system consisting of a gold working electrode, platinum counter electrode, platinum reference electrode, and potassium iodide electrolyte was used to demonstrate real-time observation of the gold iodide adlayer on the electrode and chemical species as a result of redox reactions using cyclic voltammetry (CV) and time-of-flight secondary ion mass spectrometry (ToF-SIMS, a vacuum-based surface technique) simultaneously. This microfluidic electrochemical probe provides a new way to investigate the surface region with adsorbed molecules and the region of the diffused layer with chemical speciation in liquids in situ by surface sensitive techniques. C1 [Liu, Bingwen; Yu, Xiao-Ying; Hua, Xin] Pacific NW Natl Lab, Atmospher Sci & Global Climate Change Div, Richland, WA 99354 USA. [Zhu, Zihua; Yang, Li; Wang, Zhaoying] Pacific NW Natl Lab, Sci Resources Div, WR Wiley Environm Mol Sci Lab, Richland, WA 99354 USA. RP Yu, XY (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Climate Change Div, Richland, WA 99354 USA. EM xiaoying.yu@pnnl.gov; zihua.zhu@pnnl.gov RI Zhu, Zihua/K-7652-2012; Yu, Xiao-Ying/L-9385-2013 OI Yu, Xiao-Ying/0000-0002-9861-3109 FU Pacific Northwest National Laboratory (PNNL) FX We are grateful for the support from the Use at Facility Funds and Chemical Imaging Initiative Laboratory Directed Research and Development Fund of the Pacific Northwest National Laboratory (PNNL). A US patent (14/050,144) was filed based on this invention by Battelle. We thank Dr. Yuehe Lin for providing the electrochemical work station. A portion of the research was performed at EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 21 TC 17 Z9 17 U1 3 U2 37 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1473-0197 EI 1473-0189 J9 LAB CHIP JI Lab Chip PY 2014 VL 14 IS 5 BP 855 EP 859 DI 10.1039/c3lc50971k PG 5 WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Biochemistry & Molecular Biology; Chemistry; Science & Technology - Other Topics GA AA0KQ UT WOS:000330784400003 PM 24356670 ER PT J AU Wright, E Neethirajan, S Warriner, K Retterer, S Srijanto, B AF Wright, Evan Neethirajan, Suresh Warriner, Keith Retterer, Scott Srijanto, Bernadeta TI Single cell swimming dynamics of Listeria monocytogenes using a nanoporous microfluidic platform SO LAB ON A CHIP LA English DT Article ID BACTERIAL CHEMOTAXIS ASSAYS; ESCHERICHIA-COLI O157-H7; LACTIC-ACID; ACETIC-ACID; FLAGELLA; GRADIENTS; VIRULENCE; RESPONSES; MOTILITY; INVASION AB Listeria monocytogenes remains a significant foodborne pathogen due to its virulence and ability to become established in food processing facilities. The pathogen is characterized by its ability to grow over a wide temperature range and withstand a broad range of stresses. The following reports on the chemotaxis and motility of the L. monocytogenes when exposed to relatively small concentrations of acetic acid. Using the developed nanoporous microfluidic device to precisely modulate the cellular environment, we exposed the individual Listeria cells to acetic acid and, in real time and with high resolution, observed how the cells reacted to the change in their surroundings. Our results showed that concentrations of acetic acid below 10 mM had very little, if any, effect on the motility. However, when exposed to 100 mM acetic acid, the cells exhibited a sharp drop in velocity and displayed a more random pattern of motion. These results indicate that at appropriate concentrations, acetic acid has the ability to disable the flagellum of the cells, thus impairing their motility. This drop in motility has numerous effects on the cell; its main effects being the obstruction of the cell's ability to properly form biofilms and a reduction in the overall infectivity of the cells. Since these characteristics are especially useful in controlling the proliferation of L. monocytogenes, acetic acid shows potential for application in the food industry as an active compound in designing a food packaging environment and as an antimicrobial agent. C1 [Wright, Evan; Neethirajan, Suresh] Univ Guelph, Sch Engn, BioNano Lab, Guelph, ON N1G 2W1, Canada. [Warriner, Keith] Univ Guelph, Guelph, ON N1G 2W1, Canada. [Retterer, Scott; Srijanto, Bernadeta] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci Div, Oak Ridge, TN 37831 USA. RP Neethirajan, S (reprint author), Univ Guelph, Sch Engn, BioNano Lab, Guelph, ON N1G 2W1, Canada. EM sneethir@uoguelph.ca RI Retterer, Scott/A-5256-2011; Srijanto, Bernadeta/D-4213-2016; OI Retterer, Scott/0000-0001-8534-1979; Srijanto, Bernadeta/0000-0002-1188-1267; Neethirajan, Suresh/0000-0003-0990-0235 FU Natural Sciences and Engineering Research Council of Canada (NSERC); Canada Foundation for Innovation; Ontario Ministry of Agriculture and Food; Genomic Science Program; U. S. Department of Energy, Office of Science, Biological and Environmental Research, as part of the Plant Microbe Interfaces Scientific Focus Area; Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy FX This study is supported by grants from the Natural Sciences and Engineering Research Council of Canada (NSERC), the Canada Foundation for Innovation and the Ontario Ministry of Agriculture and Food. We thank the CMC Microsystems, Canada and the Dairy Farmers of Ontario for the research support. This work was also supported in part by the Genomic Science Program, the U. S. Department of Energy, Office of Science, Biological and Environmental Research, as part of the Plant Microbe Interfaces Scientific Focus Area (http://pmi.ornl.gov). A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy. NR 36 TC 7 Z9 7 U1 2 U2 31 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1473-0197 EI 1473-0189 J9 LAB CHIP JI Lab Chip PY 2014 VL 14 IS 5 BP 938 EP 946 DI 10.1039/c3lc51138c PG 9 WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Biochemistry & Molecular Biology; Chemistry; Science & Technology - Other Topics GA AA0KQ UT WOS:000330784400014 PM 24399451 ER PT J AU Short, MP Gaston, D Stanek, CR Yip, S AF Short, M. P. Gaston, D. Stanek, C. R. Yip, S. TI A perspective on coupled multiscale simulation and validation in nuclear materials SO MRS BULLETIN LA English DT Article DE Nuclear Materials; Simulation; Corrosion; Thermal Conductivity ID FUEL CRUD; MATERIALS CHALLENGES; DEPOSITS; MESOSCALE; FRAMEWORK; SYSTEMS; ENERGY AB The field of nuclear materials encompasses numerous opportunities to address and ultimately solve longstanding industrial problems by improving the fundamental understanding of materials through the integration of experiments with multiscale modeling and high-performance simulation. A particularly noteworthy example is an ongoing study of axial power distortions in a nuclear reactor induced by corrosion deposits, known as CRUD (Chalk River unidentified deposits). We describe how progress is being made toward achieving scientific advances and technological solutions on two fronts. Specifically, the study of thermal conductivity of CRUD phases has augmented missing data as well as revealed new mechanisms. Additionally, the development of a multiscale simulation framework shows potential for the validation of a new capability to predict the power distribution of a reactor, in effect direct evidence of technological impact. The material- and system-level challenges identified in the study of CRUD are similar to other well-known vexing problems in nuclear materials, such as irradiation accelerated corrosion, stress corrosion cracking, and void swelling; they all involve connecting materials science fundamentals at the atomistic- and meso-scales to technology challenges at the macroscale. C1 [Short, M. P.; Yip, S.] MIT, Cambridge, MA 02139 USA. [Gaston, D.] Idaho Natl Lab, Idaho Falls, ID USA. [Stanek, C. R.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM USA. RP Short, MP (reprint author), MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM hereiam@mit.edu; derek.gaston@inl.gov; stanek@lanl.gov; syip@mit.edu OI Short, Michael/0000-0002-9216-2482 FU Consortium for Advanced Simulation of LWRs (CASL); Idaho National Laboratory (INL) FX The authors acknowledge funding from the Consortium for Advanced Simulation of LWRs (CASL) and laboratory directed research and development (LDRD) funding from the Idaho National Laboratory (INL). Thanks are due to Yaqi Wang and Andrew Slaughter for preparing calculations related to the full-core simulation. The work would also not have been possible without the insight and technical expertise of Cody Permann, David Andrs, Rich Williamson, Richard Martineau (INL), David Andersson and Brian Kendrick (LANL), Brian Wirth (U. Tennessee), Don Brenner and Chris O'Brien (NCSU), Dennis Hussey (EPRI), and Zeses Karoutas and Jeff Secker (Westinghouse). NR 43 TC 3 Z9 3 U1 1 U2 26 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0883-7694 EI 1938-1425 J9 MRS BULL JI MRS Bull. PD JAN PY 2014 VL 39 IS 1 BP 71 EP 77 DI 10.1557/mrs.2013.315 PG 7 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA AA1CF UT WOS:000330833200017 ER PT J AU Demortiere, A Snezhko, A Sapozhnikov, MV Becker, N Proslier, T Aranson, IS AF Demortiere, Arnaud Snezhko, Alexey Sapozhnikov, Maksim V. Becker, Nicholas Proslier, Thomas Aranson, Igor S. TI Self-assembled tunable networks of sticky colloidal particles SO NATURE COMMUNICATIONS LA English DT Article ID ELECTRIC-FIELD; SURFACES; LITHOGRAPHY; SUSPENSIONS; POLYMERS AB Surfaces decorated with dense arrays of microscopic fibres exhibit unique materials properties, including superhydrophobicity and low friction. Nature relies on 'hairy' surfaces to protect blood capillaries from wear and infection (endothelial glycocalyx). Here we report on the discovery of self-assembled tunable networks of microscopic polymer fibres ranging from wavy colloidal 'fur' to highly interconnected networks. The networks emerge via dynamic self-assembly in an alternating electric field from a non-aqueous suspension of 'sticky' polymeric colloidal particles with a controlled degree of polymerization. The resulting architectures are tuned by the frequency and amplitude of the electric field and surface properties of the particles. We demonstrate, using atomic layer deposition, that the networks can serve as a template for a transparent conductor. These self-assembled tunable materials are promising candidates for large surface area electrodes in batteries and organic photovoltaic cells, as well as for microfluidic sensors and filters. C1 [Demortiere, Arnaud; Snezhko, Alexey; Proslier, Thomas; Aranson, Igor S.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Demortiere, Arnaud; Becker, Nicholas] IIT, Dept Phys, Chicago, IL 60616 USA. [Sapozhnikov, Maksim V.] Russian Acad Sci, Inst Phys Microstruct, Nizhnii Novgorod 603000, Russia. [Sapozhnikov, Maksim V.] NI Lobachevskii State Univ, Nizhnii Novgorod 603950, Russia. RP Snezhko, A (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM snezhko@anl.gov FU US DOE, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE AC02-06CH11357]; Russian Foundation for Basic Research; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The research was supported by the US DOE, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under the Contract No. DE AC02-06CH11357. M.V.S. acknowledges support by the Russian Foundation for Basic Research. Use of the Center for Nanoscale Materials was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 46 TC 13 Z9 13 U1 10 U2 111 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 JAN PY 2014 VL 5 AR 3117 DI 10.1038/ncomms4117 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4RS UT WOS:000331084400026 PM 24445324 ER PT J AU Hajlaoui, M Papalazarou, E Mauchain, J Perfetti, L Taleb-Ibrahimi, A Navarin, F Monteverde, M Auban-Senzier, P Pasquier, CR Moisan, N Boschetto, D Neupane, M Hasan, MZ Durakiewicz, T Jiang, Z Xu, Y Miotkowski, I Chen, YP Jia, S Ji, HW Cava, RJ Marsi, M AF Hajlaoui, M. Papalazarou, E. Mauchain, J. Perfetti, L. Taleb-Ibrahimi, A. Navarin, F. Monteverde, M. Auban-Senzier, P. Pasquier, C. R. Moisan, N. Boschetto, D. Neupane, M. Hasan, M. Z. Durakiewicz, T. Jiang, Z. Xu, Y. Miotkowski, I. Chen, Y. P. Jia, S. Ji, H. W. Cava, R. J. Marsi, M. TI Tuning a Schottky barrier in a photoexcited topological insulator with transient Dirac cone electron-hole asymmetry SO NATURE COMMUNICATIONS LA English DT Article ID SYNCHROTRON-RADIATION; SURFACE PHOTOVOLTAGE; DYNAMICS; GRAPHENE; BI2TE3; SI(111)2X1; SEPARATION; BI2SE3; PHASE AB The advent of Dirac materials has made it possible to realize two-dimensional gases of relativistic fermions with unprecedented transport properties in condensed matter. Their photoconductive control with ultrafast light pulses is opening new perspectives for the transmission of current and information. Here we show that the interplay of surface and bulk transient carrier dynamics in a photoexcited topological insulator can control an essential parameter for photoconductivity-the balance between excess electrons and holes in the Dirac cone. This can result in a strongly out of equilibrium gas of hot relativistic fermions, characterized by a surprisingly long lifetime of more than 50 ps, and a simultaneous transient shift of chemical potential by as much as 100 meV. The unique properties of this transient Dirac cone make it possible to tune with ultrafast light pulses a relativistic nanoscale Schottky barrier, in a way that is impossible with conventional optoelectronic materials. C1 [Hajlaoui, M.; Papalazarou, E.; Mauchain, J.; Navarin, F.; Monteverde, M.; Auban-Senzier, P.; Pasquier, C. R.; Marsi, M.] Univ Paris 11, Phys Solides Lab, CNRS UMR 8502, F-91405 Orsay, France. [Perfetti, L.] Ecole Polytech, CEA, DSM CNRS UMR 7642, Lab Solides Irradies, F-91128 Palaiseau, France. [Taleb-Ibrahimi, A.] UR1 CNRS Synchrotron SOLEIL, F-91192 Gif Sur Yvette, France. [Moisan, N.] Ecole Polytech, CNRS, ENSTA ParisTech, Lab Opt Appl, F-91761 Palaiseau, France. [Neupane, M.; Hasan, M. Z.] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA. [Durakiewicz, T.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Jiang, Z.] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Xu, Y.; Miotkowski, I.; Chen, Y. P.] Purdue Univ, Dept Phys, W Lafayette, IN 47907 USA. [Jia, S.; Ji, H. W.; Cava, R. J.] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA. RP Marsi, M (reprint author), Univ Paris 11, Phys Solides Lab, CNRS UMR 8502, F-91405 Orsay, France. EM marino.marsi@u-psud.fr RI Chen, Yong/K-7017-2012; Ji, Huiwen/O-5145-2014 OI Chen, Yong/0000-0002-7356-4179; FU DARPA MESO program [N66001-11-1-4107]; DOE [DE-FG02-07ER46451]; LDRD program under DOE for Los Alamos National Security LLC; BES program at LANL, under the auspices of the DOE for Los Alamos National Security LLC; Office of Basic Energy Sciences, Division of Material Sciences; US DARPA [N6601-11-1-4110]; RTRA Triangle de la Physique, the Ecole Polytechnique, the EU/FP7 under the contract Go Fast [280555]; ANR [ANR-08-CEXCEC8-011-01]; Labex PALM; [NSF-DMR-1006492] FX We thank M.O. Goerbig, J.-N. Fuchs and G. Montambaux for very interesting discussions. Material synthesis at Purdue is supported by the DARPA MESO program (Grant N66001-11-1-4107). Z.J. thank support from the DOE (DE-FG02-07ER46451). T.D. was funded by LDRD and BES programs at LANL, under the auspices of the DOE for Los Alamos National Security LLC and by Office of Basic Energy Sciences, Division of Material Sciences. M.N. and M.Z.H. are supported by NSF-DMR-1006492. Crystal growth and electronic characterization in Princeton were supported by US DARPA grant N6601-11-1-4110. The FemtoARPES activities were funded by the RTRA Triangle de la Physique, the Ecole Polytechnique, the EU/FP7 under the contract Go Fast (Grant No. 280555), the ANR (Grant ANR-08-CEXCEC8-011-01) and the Labex PALM. NR 37 TC 31 Z9 31 U1 9 U2 88 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 JAN PY 2014 VL 5 AR 3003 DI 10.1038/ncomms4003 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4RE UT WOS:000331082900002 PM 24389793 ER PT J AU Lummen, TTA Gu, YJ Wang, JJ Lei, SM Xue, F Kumar, A Barnes, AT Barnes, E Denev, S Belianinov, A Holt, M Morozovska, AN Kalinin, SV Chen, LQ Gopalan, V AF Lummen, Tom T. A. Gu, Yijia Wang, Jianjun Lei, Shiming Xue, Fei Kumar, Amit Barnes, Andrew T. Barnes, Eftihia Denev, Sava Belianinov, Alex Holt, Martin Morozovska, Anna N. Kalinin, Sergei V. Chen, Long-Qing Gopalan, Venkatraman TI Thermotropic phase boundaries in classic ferroelectrics SO NATURE COMMUNICATIONS LA English DT Article ID DOMAIN-WALLS; SINGLE-CRYSTALS; BARIUM-TITANATE; ELECTROMECHANICAL RESPONSE; PIEZOELECTRIC RESPONSE; TEMPERATURE PROPERTIES; HARMONIC GENERATION; FORCE MICROSCOPY; SOLID-SOLUTIONS; THIN-FILMS AB High-performance piezoelectrics are lead-based solid solutions that exhibit a so-called morphotropic phase boundary, which separates two competing phases as a function of chemical composition; as a consequence, an intermediate low-symmetry phase with a strong piezoelectric effect arises. In search for environmentally sustainable lead-free alternatives that exhibit analogous characteristics, we use a network of competing domains to create similar conditions across thermal inter-ferroelectric transitions in simple, lead-free ferroelectrics such as BaTiO3 and KNbO3. Here we report the experimental observation of thermotropic phase boundaries in these classic ferroelectrics, through direct imaging of low-symmetry intermediate phases that exhibit large enhancements in the existing nonlinear optical and piezoelectric property coefficients. Furthermore, the symmetry lowering in these phases allows for new property coefficients that exceed all the existing coefficients in both parent phases. Discovering the thermotropic nature of thermal phase transitions in simple ferroelectrics thus presents unique opportunities for the design of 'green' high-performance materials. C1 [Lummen, Tom T. A.; Gu, Yijia; Wang, Jianjun; Lei, Shiming; Xue, Fei; Kumar, Amit; Barnes, Andrew T.; Barnes, Eftihia; Denev, Sava; Chen, Long-Qing; Gopalan, Venkatraman] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. [Wang, Jianjun] Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China. [Kumar, Amit; Belianinov, Alex; Kalinin, Sergei V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Holt, Martin] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Morozovska, Anna N.] Natl Acad Sci, Inst Phys, UA-03028 Kiev, Ukraine. RP Gopalan, V (reprint author), Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. EM vxg8@psu.edu RI Kumar, Amit/C-9662-2012; Gu, Yijia/A-6418-2013; Kalinin, Sergei/I-9096-2012 OI Kumar, Amit/0000-0002-1194-5531; Gu, Yijia/0000-0001-8036-6309; Kalinin, Sergei/0000-0001-5354-6152 FU National Science Foundation (NSF) through Penn State MRSEC [DMR-0820404, DMR-1210588, DMR-0908718, DMR-1006541]; State Fund of Fundamental Research of Ukraine, SFFR-NSF [UU48/002]; NSF [OCI-0821527]; US Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CD11357]; Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX Research supported by the National Science Foundation (NSF) through Penn State MRSEC grant DMR-0820404 (for T.T.A.L., Y.G., J.W., F.X., A.K., A.T.B., E.B., S.D., L.-Q.C. and V.G.) and grants DMR-1210588 (for A.N.M., L.-Q.C. and V.G.), DMR-0908718 (for A.N.M., L.-Q.C. and V.G.) and DMR-1006541 (for L.-Q.C.). A.N.M. acknowledges the State Fund of Fundamental Research of Ukraine, SFFR-NSF project UU48/002. Phase-field simulations were carried out on the LION and Cyberstar clusters at Pennsylvania State University, partially supported by instrumentation funded through NSF grant OCI-0821527. The SXDM experiments in Fig. 3 were conducted at the Center for Nanoscale Materials, a US Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract No. DE-AC02-06CD11357. The BE-PFM measurements in Fig. 5 were performed at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. The authors would like to thank S. R. Phillpot, S. Zhang, P. Wu, K. Lai and Y. Ren for useful discussions, and R.C. Haislmaier and M.B. Okatan for help with BE-PFM measurements and analysis. NR 70 TC 26 Z9 26 U1 8 U2 105 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 JAN PY 2014 VL 5 AR 3172 DI 10.1038/ncomms4172 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4ZA UT WOS:000331104000009 PM 24445840 ER PT J AU Luo, L Chatzakis, I Wang, JG Niesler, FBP Wegener, M Koschny, T Soukoulis, CM AF Luo, Liang Chatzakis, Ioannis Wang, Jigang Niesler, Fabian B. P. Wegener, Martin Koschny, Thomas Soukoulis, Costas M. TI Broadband terahertz generation from metamaterials SO NATURE COMMUNICATIONS LA English DT Article ID NEGATIVE REFRACTIVE-INDEX; QUANTUM-CASCADE LASERS; TECHNOLOGY; PULSES; THZ AB The terahertz spectral regime, ranging from about 0.1-15 THz, is one of the least explored yet most technologically transformative spectral regions. One current challenge is to develop efficient and compact terahertz emitters/detectors with a broadband and gapless spectrum that can be tailored for various pump photon energies. Here we demonstrate efficient single-cycle broadband THz generation, ranging from about 0.1-4 THz, from a thin layer of split-ring resonators with few tens of nanometers thickness by pumping at the telecommunications wavelength of 1.5 mm (200 THz). The terahertz emission arises from exciting the magnetic-dipole resonance of the split-ring resonators and quickly decreases under off-resonance pumping. This, together with pump polarization dependence and power scaling of the terahertz emission, identifies the role of optically induced nonlinear currents in split-ring resonators. We also reveal a giant sheet nonlinear susceptibility similar to 10(-16) m(2) V-1 that far exceeds thin films and bulk non-centrosymmetric materials. C1 [Luo, Liang; Chatzakis, Ioannis; Wang, Jigang; Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Luo, Liang; Chatzakis, Ioannis; Wang, Jigang; Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. [Niesler, Fabian B. P.; Wegener, Martin] Karlsruhe Inst Technol, Inst Appl Phys, Inst Nanotechnol, D-76128 Karlsruhe, Germany. [Niesler, Fabian B. P.; Wegener, Martin] Karlsruhe Inst Technol, DFG Ctr Funct Nanostruct CFN, D-76128 Karlsruhe, Germany. [Soukoulis, Costas M.] FORTH, Inst Elect Struct & Lasers, Iraklion 71110, Crete, Greece. RP Wang, JG (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. EM jgwang@iastate.edu; soukoulis@ameslab.gov RI Soukoulis, Costas/A-5295-2008; Wegener, Martin/S-5456-2016 FU US Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering; US Department of Energy [DE-AC02-07CH11358]; US Office of Naval Research [N00014-10-1-0925]; National Science Foundation [DMR-1055352]; DFG; State of Baden-Wurttemberg; Karlsruhe Institute of Technology (KIT) through the DFG-Center for Functional Nanostructures (CFN) FX Work at Ames Laboratory was partially supported by the US Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering (Ames Laboratory is operated for the US Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358) (experiments) and by the US Office of Naval Research, Award No. N00014-10-1-0925 (theory). J.W. also acknowledges support by the National Science Foundation (contract no. DMR-1055352). The Karlsruhe team acknowledges support by the DFG, the State of Baden-Wurttemberg, and the Karlsruhe Institute of Technology (KIT) through the DFG-Center for Functional Nanostructures (CFN) within subproject A1.5. NR 34 TC 38 Z9 39 U1 10 U2 103 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 JAN PY 2014 VL 5 AR 3055 DI 10.1038/ncomms4055 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4RM UT WOS:000331083800038 PM 24402324 ER PT J AU Oh, JW Chung, WJ Heo, K Jin, HE Lee, BY Wang, E Zueger, C Wong, W Meyer, J Kim, C Lee, SY Kim, WG Zemla, M Auer, M Hexemer, A Lee, SW AF Oh, Jin-Woo Chung, Woo-Jae Heo, Kwang Jin, Hyo-Eon Lee, Byung Yang Wang, Eddie Zueger, Chris Wong, Winnie Meyer, Joel Kim, Chuntae Lee, So-Young Kim, Won-Geun Zemla, Marcin Auer, Manfred Hexemer, Alexander Lee, Seung-Wuk TI Biomimetic virus-based colourimetric sensors SO NATURE COMMUNICATIONS LA English DT Article ID DERMAL COLLAGEN ARRAYS; STRUCTURAL COLORATION; VAPOR-PRESSURE; CONVERGENT EVOLUTION; PHOTONIC CRYSTALS; SCATTERING; SQUID; IDENTIFICATION; EXPLOSIVES; NANOWIRES AB Many materials in nature change colours in response to stimuli, making them attractive for use as sensor platform. However, both natural materials and their synthetic analogues lack selectivity towards specific chemicals, and introducing such selectivity remains a challenge. Here we report the self-assembly of genetically engineered viruses (M13 phage) into target-specific, colourimetric biosensors. The sensors are composed of phage-bundle nanostructures and exhibit viewing-angle independent colour, similar to collagen structures in turkey skin. On exposure to various volatile organic chemicals, the structures rapidly swell and undergo distinct colour changes. Furthermore, sensors composed of phage displaying trinitrotoluene (TNT)-binding peptide motifs identified from a phage display selectively distinguish TNT down to 300 p.p.b. over similarly structured chemicals. Our tunable, colourimetric sensors can be useful for the detection of a variety of harmful toxicants and pathogens to protect human health and national security. C1 [Oh, Jin-Woo; Chung, Woo-Jae; Heo, Kwang; Jin, Hyo-Eon; Lee, Byung Yang; Wang, Eddie; Zueger, Chris; Wong, Winnie; Meyer, Joel; Lee, Seung-Wuk] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Oh, Jin-Woo; Chung, Woo-Jae; Heo, Kwang; Jin, Hyo-Eon; Lee, Byung Yang; Wang, Eddie; Zueger, Chris; Wong, Winnie; Meyer, Joel; Lee, Seung-Wuk] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Oh, Jin-Woo; Kim, Chuntae] Pusan Natl Univ, Dept Nano Fus Technol, Pusan 609735, South Korea. [Oh, Jin-Woo; Lee, So-Young; Kim, Won-Geun] Pusan Natl Univ, Dept Nanomat Engn, Pusan 609735, South Korea. [Chung, Woo-Jae] Sungkyunkwan Univ, Coll Biotechnol & Bioengn, Suwon 440746, South Korea. [Lee, Byung Yang] Korea Univ, Dept Mech Engn, Seoul 136701, South Korea. [Zemla, Marcin; Auer, Manfred] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Hexemer, Alexander] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Lee, SW (reprint author), Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. EM leesw@berkeley.edu RI Heo, Kwang/B-1133-2015; OI Lee, Byung Yang/0000-0003-0125-2501; Wang, Eddie/0000-0002-9814-0102 FU Center of Integrated Nano mechanical Systems (COINS) of the National Science Foundation [EEC-0832819]; Defense Acquisition Program Administration; Agency for Defense Development in South Korea [ADD-10-70-06-02]; Basic Science Research Program through the National Research Foundation of Korea (NRF); Ministry of Education, Science and Technology [2013R1A1A1008276]; Pioneer Research Center Program through the National Research Foundation of Korea; Ministry of Science, ICT & Future Planning [NRF-2013M3C1A3065522]; Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program FX This research was performed under the supports of the Center of Integrated Nano mechanical Systems (COINS) of the National Science Foundation (grant number EEC-0832819). S.-W.L. acknowledges the support from Defense Acquisition Program Administration and Agency for Defense Development under the contract (ADD-10-70-06-02) in South Korea. J.-W.O. acknowledges the support by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (2013R1A1A1008276) and the support by the Pioneer Research Center Program through the National Research Foundation of Korea funded by the Ministry of Science, ICT & Future Planning (NRF-2013M3C1A3065522). This work is also supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program. We thank Valerie Burtchett for the Turkey images. NR 42 TC 60 Z9 61 U1 15 U2 175 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 JAN PY 2014 VL 5 AR 3043 DI 10.1038/ncomms4043 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4RM UT WOS:000331083800026 PM 24448217 ER PT J AU Quan, L Zhong, X Liu, XZ Gong, XF Johnson, PA AF Quan, Li Zhong, Xu Liu, Xiaozhou Gong, Xiufen Johnson, Paul A. TI Effective impedance boundary optimization and its contribution to dipole radiation and radiation pattern control SO NATURE COMMUNICATIONS LA English DT Article ID DIFFRACTION AB Radiation pattern control has generated much interest recently due to its potential applications. Here we report the observation of high-efficiency dipole-like radiation of sound with broad bandwidth through a decorated plate with periodical two-dimensional Helmholtz resonators on both sides and a single slit at the centre. The decorated plate was optimally designed to adjust the effective impedance of the boundary, and the underlying mechanism of radiation pattern control is attributed to wave vector tailoring. The high radiation efficiency is due to the Fabry-Perot resonances associated with waveguide modes in the centre slit. The method to obtain a collimated beam without any sidelobes is also provided. Our findings should have an impact on acoustic applications. C1 [Quan, Li; Zhong, Xu; Liu, Xiaozhou; Gong, Xiufen] Nanjing Univ, Key Lab Modern Acoust, Minist Educ, Inst Acoust, Nanjing 210093, Peoples R China. [Quan, Li; Zhong, Xu; Liu, Xiaozhou; Gong, Xiufen] Nanjing Univ, Sch Phys, Nanjing 210093, Peoples R China. [Johnson, Paul A.] Los Alamos Natl Lab, Geophys Grp EES 17, Los Alamos, NM 87545 USA. RP Liu, XZ (reprint author), Nanjing Univ, Key Lab Modern Acoust, Minist Educ, Inst Acoust, Nanjing 210093, Peoples R China. EM xzliu@nju.edu.cn FU National Basic Research Program of China [2012CB921504, 2011CB707902]; National Natural Science Foundation of China [11074122, 11274166]; fundamental research funds for the Central Universities [1113020403, 1101020402]; State Key Laboratory of Acoustics, Chinese Academy of Science [SKLOA201207]; priority academic program development of Jiangsu Higher Education Institutions; SRF for ROCS, SEM FX We thank Feng Qian, Rongrong Wu, Qiufeng Li, Pengcheng Yan, Jianwen Zheng, Shiqi Zhai, Song Liu, Ningrong Li and Li Fan for their experimental assistance. We acknowledge the National Basic Research Program of China (No. 2012CB921504, No. 2011CB707902), financial support of the National Natural Science Foundation of China (No. 11074122, No. 11274166), fundamental research funds for the Central Universities (No. 1113020403, No. 1101020402), State Key Laboratory of Acoustics, Chinese Academy of Science (No. SKLOA201207), the priority academic program development of Jiangsu Higher Education Institutions and SRF for ROCS, SEM. NR 34 TC 16 Z9 16 U1 5 U2 41 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 JAN PY 2014 VL 5 AR 3188 DI 10.1038/ncomms4188 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA5EF UT WOS:000331118200005 PM 24458333 ER PT J AU Shao, M Keum, J Chen, JH He, YJ Chen, W Browning, JF Jakowski, J Sumpter, BG Ivanov, IN Ma, YZ Rouleau, CM Smith, SC Geohegan, DB Hong, KL Xiao, K AF Shao, Ming Keum, Jong Chen, Jihua He, Youjun Chen, Wei Browning, James F. Jakowski, Jacek Sumpter, Bobby G. Ivanov, Ilia N. Ma, Ying-Zhong Rouleau, Christopher M. Smith, Sean C. Geohegan, David B. Hong, Kunlun Xiao, Kai TI The isotopic effects of deuteration on optoelectronic properties of conducting polymers SO NATURE COMMUNICATIONS LA English DT Article ID FULLERENE SOLAR-CELLS; DENSITY-FUNCTIONAL-THEORY; FIELD-EFFECT TRANSISTORS; CHARGE-TRANSPORT; CONJUGATED POLYMERS; PHOTOVOLTAIC CELLS; MOLECULAR-WEIGHT; PERFORMANCE; POLY(3-HEXYLTHIOPHENE); MORPHOLOGY AB The attractive optoelectronic properties of conducting polymers depend sensitively upon intra-and inter-polymer chain interactions, and therefore new methods to manipulate these interactions are continually being pursued. Here, we report a study of the isotopic effects of deuterium substitution on the structure, morphology and optoelectronic properties of regioregular poly(3-hexylthiophene)s with an approach that combines the synthesis of deuterated materials, optoelectronic properties measurements, theoretical simulation and neutron scattering. Selective substitutions of deuterium on the backbone or side-chains of poly(3-hexylthiophene) s result in distinct optoelectronic responses in poly(3-hexylthiophene)/[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) photovoltaics. Specifically, the weak non-covalent intermolecular interactions induced by the main-chain deuteration are shown to change the film crystallinity and morphology of the active layer, consequently reducing the short-circuit current. However, side-chain deuteration does not significantly modify the film morphology but causes a decreased electronic coupling, the formation of a charge transfer state, and increased electron-phonon coupling, leading to a remarkable reduction in the open circuit voltage. C1 [Shao, Ming; Keum, Jong; Chen, Jihua; He, Youjun; Sumpter, Bobby G.; Ivanov, Ilia N.; Rouleau, Christopher M.; Smith, Sean C.; Geohegan, David B.; Hong, Kunlun; Xiao, Kai] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Keum, Jong; Browning, James F.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Chen, Wei] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Chen, Wei] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Jakowski, Jacek] Univ Tennessee, Natl Inst Computat Sci, Oak Ridge, TN 37831 USA. [Ma, Ying-Zhong] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Xiao, K (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM hongkq@ornl.gov; xiaok@ornl.gov RI Rouleau, Christopher/Q-2737-2015; Chen, Wei/G-6055-2011; Chen, Jihua/F-1417-2011; ivanov, ilia/D-3402-2015; Sumpter, Bobby/C-9459-2013; Browning, James/C-9841-2016; Ma, Yingzhong/L-6261-2016; Keum, Jong/N-4412-2015; Smith, Sean/H-5003-2015; Hong, Kunlun/E-9787-2015 OI Rouleau, Christopher/0000-0002-5488-3537; Geohegan, David/0000-0003-0273-3139; Jakowski, Jacek/0000-0003-4906-3574; Chen, Wei/0000-0001-8906-4278; Chen, Jihua/0000-0001-6879-5936; ivanov, ilia/0000-0002-6726-2502; Sumpter, Bobby/0000-0001-6341-0355; Browning, James/0000-0001-8379-259X; Ma, Yingzhong/0000-0002-8154-1006; Keum, Jong/0000-0002-5529-1373; Smith, Sean/0000-0002-5679-8205; Hong, Kunlun/0000-0002-2852-5111 FU Scientific User Facilities Division, U.S. Department of Energy; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [KC0203010] FX This research was conducted at the Center for Nanophase Materials Sciences (CNMS). Neutron Reflectivity measurements were conducted at the Liquids Reflectometer beamline (BL-4B) in Spallation Neutron Source, ORNL. CNMS and SNS are sponsored at ORNL by the Scientific User Facilities Division, U.S. Department of Energy, managed by UT-Battelle, LLC. Y.-Z.M. was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. We also thank Dr Joseph Strzalka for the assistance with GISAXS and GIWAXS measurements. Use of the Advanced Photon Source (APS) at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. W.C. gratefully acknowledge financial support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under award number KC0203010. NR 54 TC 16 Z9 16 U1 7 U2 52 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 JAN PY 2014 VL 5 AR 4180 DI 10.1038/ncomms4180 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4ZO UT WOS:000331105400003 ER PT J AU Yuan, YB Giri, G Ayzner, AL Zoombelt, AP Mannsfeld, SCB Chen, JH Nordlund, D Toney, MF Huang, JS Bao, ZN AF Yuan, Yongbo Giri, Gaurav Ayzner, Alexander L. Zoombelt, Arjan P. Mannsfeld, Stefan C. B. Chen, Jihua Nordlund, Dennis Toney, Michael F. Huang, Jinsong Bao, Zhenan TI Ultra-high mobility transparent organic thin film transistors grown by an off-centre spin-coating method SO NATURE COMMUNICATIONS LA English DT Article ID FIELD-EFFECT TRANSISTORS; THRESHOLD-VOLTAGE; CHARGE-TRANSPORT; SINGLE-CRYSTALS; SEMICONDUCTORS; PENTACENE; CIRCUITS; SENSORS; IMPURITIES; PRESSURE AB Organic semiconductors with higher carrier mobility and better transparency have been actively pursued for numerous applications, such as flat-panel display backplane and sensor arrays. The carrier mobility is an important figure of merit and is sensitively influenced by the crystallinity and the molecular arrangement in a crystal lattice. Here we describe the growth of a highly aligned meta-stable structure of 2,7-dioctyl[1]benzothieno[3,2-b][1] benzothiophene (C8-BTBT) from a blended solution of C8-BTBT and polystyrene by using a novel off-centre spin-coating method. Combined with a vertical phase separation of the blend, the highly aligned, meta-stable C8-BTBT films provide a significantly increased thin film transistor hole mobility up to 43 cm(2)Vs(-1) (25 cm(2)Vs(-1) on average), which is the highest value reported to date for all organic molecules. The resulting transistors show high transparency of >90% over the visible spectrum, indicating their potential for transparent, high-performance organic electronics. C1 [Yuan, Yongbo; Huang, Jinsong] Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA. [Yuan, Yongbo; Huang, Jinsong] Univ Nebraska, Nebraska Ctr Mat & Nanosci, Lincoln, NE 68588 USA. [Giri, Gaurav; Ayzner, Alexander L.; Zoombelt, Arjan P.; Bao, Zhenan] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA. [Ayzner, Alexander L.; Mannsfeld, Stefan C. B.; Nordlund, Dennis; Toney, Michael F.] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Chen, Jihua] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Huang, JS (reprint author), Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA. EM jhuang2@unl.edu; zbao@stanford.edu RI Nordlund, Dennis/A-8902-2008; Chen, Jihua/F-1417-2011; OI Nordlund, Dennis/0000-0001-9524-6908; Chen, Jihua/0000-0001-6879-5936; Ayzner, Alexander/0000-0002-6549-4721 FU Defense Advanced Research Projects Agency through Agiltron Inc. [W31P4Q-08-C-0439]; National Science Foundation [DMR-1303178, ECCS-1348272, CMMI-1265834]; Air Force Office of Scientific Research [FA9550-12-1-0190]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX This work was financially supported by Defense Advanced Research Projects Agency under the award W31P4Q-08-C-0439 through Agiltron Inc. and the National Science Foundation (DMR-1303178, ECCS-1348272 and CMMI-1265834) and Air Force Office of Scientific Research (FA9550-12-1-0190). The HRTEM was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a national user facility operated by Stanford University on behalf of the US Department of Energy, Office of Basic Energy Sciences. We thank Dr Hylke B. Akkerman and Dr Gerwin H. Gelinck in Holst Centre for the verification of the transfer curves. NR 52 TC 290 Z9 293 U1 64 U2 529 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 JAN PY 2014 VL 5 AR 3005 DI 10.1038/ncomms4005 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4RE UT WOS:000331082900004 PM 24398476 ER PT J AU Stevanovic, V Lany, S Ginley, DS Tumas, W Zunger, A AF Stevanovic, Vladan Lany, Stephan Ginley, David S. Tumas, Willam Zunger, Alex TI Assessing capability of semiconductors to split water using ionization potentials and electron affinities only SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID SOLAR-ENERGY; HYDROGEN-PRODUCTION; N-TYPE; SURFACE; SRTIO3; OXIDE; PHOTOCATALYST; METALS; PHOTOELECTROCHEMISTRY; CONVERSION AB We show in this article that the position of semiconductor band edges relative to the water reduction and oxidation levels can be reliably predicted from the ionization potentials (IP) and electron affinities (AE) only. Using a set of 17 materials, including transition metal compounds, we show that accurate surface dependent IPs and EAs of semiconductors can be computed by combining density functional theory and many-body GW calculations. From the extensive comparison of calculated IPs and EAs with available experimental data, both from photoemission and electrochemical measurements, we show that it is possible to sort candidate materials solely from IPs and EAs thereby eliminating explicit treatment of semiconductor/water interfaces. We find that at pH values corresponding to the point of zero charge there is on average a 0.5 eV shift of IPs and EAs closer to the vacuum due to the dipoles formed at material/water interfaces. C1 [Stevanovic, Vladan] Colorado Sch Mines, Golden, CO 80401 USA. [Stevanovic, Vladan; Lany, Stephan; Ginley, David S.; Tumas, Willam] Natl Renewable Energy Lab, Golden, CO USA. [Zunger, Alex] Univ Colorado, Boulder, CO 80309 USA. RP Stevanovic, V (reprint author), Colorado Sch Mines, Golden, CO 80401 USA. EM vstevano@mines.edu OI Lany, Stephan/0000-0002-8127-8885 FU US Department of Energy, Office of Basic Energy Sciences, Energy Frontier Research Centers [AC36-08GO28308] FX This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Energy Frontier Research Centers, under Award DE-AC36-08GO28308 to NREL. The use of high performance computing resources of NREL's Computational Science Center is gratefully acknowledged. V.S. acknowledges the administrative support of REMRSEC at Colorado School of Mines. NR 68 TC 68 Z9 68 U1 11 U2 80 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 8 BP 3706 EP 3714 DI 10.1039/c3cp54589j PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA AA0IV UT WOS:000330779700041 PM 24419486 ER PT J AU Lu, RF Li, F Salafranca, J Kan, EJ Xiao, CY Deng, KM AF Lu, Ruifeng Li, Feng Salafranca, Juan Kan, Erjun Xiao, Chuanyun Deng, Kaiming TI A B-C-N hybrid porous sheet: an efficient metal-free visible-light absorption material SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HYDROGEN STORAGE; GRAPHENE; NITROGEN; CARBON; BORON; PHOTOCATALYST; NANOCOMPOSITE AB The polyphenylene network, known as porous graphene, is one of the most important and widely studied two-dimensional materials. As a potential candidate for photocatalysis and photovoltaic energy generation, its application has been limited by the low photocatalytic activity in the visible-light region. State-of-the-art hybrid density functional theory investigations are presented to show that an analogous B-C-N porous sheet outperforms the pristine polyphenylene network with significantly enhanced visible-light absorption. Compared with porous graphene, the calculated energy gap of the B-C-N hybrid crystal shrinks to 2.7 eV and the optical absorption peak remarkably shifts to the visible light region. The redox potentials of water splitting are well positioned in the middle of the band gap. Hybridizations among B_p, N_p and C_p orbitals are responsible for these findings. Valence and conduction band calculations indicate that the electrons and holes can be effectively separated, reducing charge recombination and improving the photoconversion efficiency. Moreover, the band gap and optical properties of the B-C-N hybrid porous sheet can be further finely engineered by external strain. C1 [Lu, Ruifeng; Li, Feng; Kan, Erjun; Xiao, Chuanyun; Deng, Kaiming] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China. [Lu, Ruifeng; Kan, Erjun; Xiao, Chuanyun; Deng, Kaiming] Nanjing Univ Sci & Technol, Key Lab Soft Chem & Funct Mat, Minist Educ, Nanjing 210094, Jiangsu, Peoples R China. [Salafranca, Juan] Univ Complutense Madrid, Dept Fis Aplicada 3, E-28040 Madrid, Spain. [Salafranca, Juan] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Lu, RF (reprint author), Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China. EM rflu@njust.edu.cn; kmdeng@njust.edu.cn RI Li, Feng/N-6572-2014; Kan, Erjun/A-4322-2009 OI Kan, Erjun/0000-0003-0433-4190 FU NSF of China [11174150, 21373113]; Jiangsu Creative Foundation [CXLX11_0243]; Jiangsu Province Science Foundation for Youths [BK2012394]; Ministry of Education of China [20113219110032]; Juan de la Cierva program [JCI-2011-09428]; ERC starting Investigator Award [239739 STEMOX] FX This work was supported by NSF of China Grant No. 11174150 and 21373113, Jiangsu Creative Foundation CXLX11_0243 for PhD candidates, Jiangsu Province Science Foundation for Youths with Grant No. BK2012394, and the Special Foundation for PhD Programs of the Ministry of Education of China with Grant No. 20113219110032. JS was supported by the Juan de la Cierva program JCI-2011-09428, and ERC starting Investigator Award, grant #239739 STEMOX. NR 58 TC 6 Z9 6 U1 2 U2 70 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 9 BP 4299 EP 4304 DI 10.1039/c3cp54879a PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA AA0IX UT WOS:000330779900050 PM 24452613 ER PT J AU Roni, MS Eksioglu, SD Searcy, E Jha, K AF Roni, Md S. Eksioglu, Sandra D. Searcy, Erin Jha, Krishna TI A supply chain network design model for biomass co-firing in coal-fired power plants SO TRANSPORTATION RESEARCH PART E-LOGISTICS AND TRANSPORTATION REVIEW LA English DT Article DE Hub-and-spoke network design; Network optimization; Supply chain design; Densified biomass; Rail transportation; Unit train ID HUB LOCATION-PROBLEMS; BENDERS DECOMPOSITION; SYSTEM; ENERGY; TRANSPORT; BENEFITS AB We propose a framework for designing the supply chain network for biomass co-firing in coal-fired power plants. This framework is inspired by existing practices with products with similar physical characteristics to biomass. We present a hub-and-spoke supply chain network design model for long-haul delivery of biomass. This model is a mixed integer linear program solved using benders decomposition algorithm. Numerical analysis indicates that 100 million tons of biomass are located within 75 miles from a coal plant and could be delivered at $8.53/dry-ton; 60 million tons of biomass are located beyond 75 miles and could be delivered at $36/dry-ton. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Roni, Md S.; Eksioglu, Sandra D.] Mississippi State Univ, Dept Ind & Syst Engn, Ms State, MS 39762 USA. [Searcy, Erin] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Jha, Krishna] Innovat Scheduling, Gainesville, FL USA. RP Eksioglu, SD (reprint author), Mississippi State Univ, Dept Ind & Syst Engn, POB 9542, Ms State, MS 39762 USA. EM sde47@ise.msstate.edu RI Eksioglu, Sandra/G-8623-2016 OI Eksioglu, Sandra/0000-0002-6674-2133 FU NSF [CMMI 1052671]; [DTOS59-07-00050] FX This work was supported in part by NSF Grant CMMI 1052671 and in part by DTOS59-07-00050. This support is gratefully acknowledged. NR 58 TC 17 Z9 17 U1 4 U2 26 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1366-5545 J9 TRANSPORT RES E-LOG JI Transp. Res. Pt. e-Logist. Transp. Rev. PD JAN PY 2014 VL 61 BP 115 EP 134 DI 10.1016/j.tre.2013.10.007 PG 20 WC Economics; Engineering, Civil; Operations Research & Management Science; Transportation; Transportation Science & Technology SC Business & Economics; Engineering; Operations Research & Management Science; Transportation GA AA3UX UT WOS:000331021300009 ER PT J AU Cappillino, PJ Pratt, HD Hudak, NS Tomson, NC Anderson, TM Anstey, MR AF Cappillino, Patrick J. Pratt, Harry D., III Hudak, Nicholas S. Tomson, Neil C. Anderson, Travis M. Anstey, Mitchell R. TI Application of Redox Non-Innocent Ligands to Non-Aqueous Flow Battery Electrolytes SO ADVANCED ENERGY MATERIALS LA English DT Article ID RESEARCH-AND-DEVELOPMENT; SCALE ENERGY-STORAGE; COMPLEXES; GRAPHITE; BEHAVIOR; MEMBRANE; PROGRESS; ION C1 [Cappillino, Patrick J.; Anstey, Mitchell R.] Sandia Natl Labs, Livermore, CA 94551 USA. [Pratt, Harry D., III; Hudak, Nicholas S.; Anderson, Travis M.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Tomson, Neil C.] St Johns Univ, Dept Chem, Coll St Benedict, St Joseph, MN 56374 USA. RP Anderson, TM (reprint author), Sandia Natl Labs, POB 5800 MS 0614, Albuquerque, NM 87185 USA. EM tmander@sandia.gov; manstey@sandia.gov RI Hudak, Nicholas/D-3529-2011; Tomson, Neil/R-6686-2016 OI Tomson, Neil/0000-0001-9131-1039 FU U.S. Department of Energy, Office of Electricity Delivery and Energy Reliability; [DE-AC04-94AL85000] FX The authors would like to thank the U.S. Department of Energy, Office of Electricity Delivery and Energy Reliability (Dr. Imre Gyuk, Energy Storage Program) for funding. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 36 TC 26 Z9 26 U1 5 U2 77 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD JAN PY 2014 VL 4 IS 1 AR 1300566 DI 10.1002/aenm.201300566 PG 4 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA 302HN UT WOS:000330594600009 ER PT J AU Su, X Wu, QL Li, JC Xiao, XC Lott, A Lu, WQ Sheldon, BW Wu, J AF Su, Xin Wu, Qingliu Li, Juchuan Xiao, Xingcheng Lott, Amber Lu, Wenquan Sheldon, Brian W. Wu, Ji TI Silicon-Based Nanomaterials for Lithium-Ion Batteries: A Review SO ADVANCED ENERGY MATERIALS LA English DT Review ID SOLID-ELECTROLYTE-INTERPHASE; MOLECULAR-BEAM EPITAXY; THIN-FILM ELECTRODES; LONG CYCLE LIFE; CORE-SHELL NANOSTRUCTURES; SIZE-DEPENDENT FRACTURE; BOTTOM-UP APPROACH; HIGH-CAPACITY; AMORPHOUS-SILICON; NANOWIRE ARRAYS AB There are growing concerns over the environmental, climate, and health impacts caused by using non-renewable fossil fuels. The utilization of green energy, including solar and wind power, is believed to be one of the most promising alternatives to support more sustainable economic growth. In this regard, lithium-ion batteries (LIBs) can play a critically important role. To further increase the energy and power densities of LIBs, silicon anodes have been intensively explored due to their high capacity, low operation potential, environmental friendliness, and high abundance. The main challenges for the practical implementation of silicon anodes, however, are the huge volume variation during lithiation and delithiation processes and the unstable solid-electrolyte interphase (SEI) films. Recently, significant breakthroughs have been achieved utilizing advanced nanotechnologies in terms of increasing cycle life and enhancing charging rate performance due partially to the excellent mechanical properties of nanomaterials, high surface area, and fast lithium and electron transportation. Here, the most recent advance in the applications of 0D (nanoparticles), 1D (nanowires and nanotubes), and 2D (thin film) silicon nanomaterials in LIBs are summarized. The synthetic routes and electrochemical performance of these Si nanomaterials, and the underlying reaction mechanisms are systematically described. C1 [Su, Xin; Sheldon, Brian W.] Brown Univ, Sch Engn, Providence, RI 02912 USA. [Wu, Qingliu; Lu, Wenquan] Electrochem Energy Storage Chem Sci & Engn Div, Argonne, IL 60439 USA. [Li, Juchuan] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Xiao, Xingcheng] Gen Motors Res & Dev Ctr, Chem Sci & Mat Syst Lab, Warren, MI 48090 USA. [Lott, Amber; Wu, Ji] Georgia So Univ, Dept Chem, Statesboro, GA 30460 USA. RP Lu, WQ (reprint author), Electrochem Energy Storage Chem Sci & Engn Div, 9700 South Cass Ave ,Bldg 205, Argonne, IL 60439 USA. EM wenquan.lu@anl.gov; Brian_Sheldon@brown.edu; jwu@georgiasouthern.edu RI Su, Xin/M-1162-2013; Li, Juchuan/A-2992-2009; WU, JI/J-4580-2016 OI Su, Xin/0000-0002-1615-2856; Li, Juchuan/0000-0002-6587-5591; FU NSF [CMMI-1000822]; GM/Brown CRL on Computational Materials Science; Office of Vehicle Technologies of the U.S. Department of Energy (DOE); DOE BATT program; Georgia Southern University FX X.S., Q.W., and J.L. contributed equally to this review article. X.S. and B.W.S. are indebted to the financial support from NSF under award CMMI-1000822 and the GM/Brown CRL on Computational Materials Science. Financial support from the Office of Vehicle Technologies of the U.S. Department of Energy (DOE) is gratefully acknowledged by Q.W. and W.L.. X.X. and B.W.S. are grateful to the DOE BATT program. Finally, A. L. and J.W. deeply appreciate the generous new faculty start-up financial support from Georgia Southern University. NR 279 TC 233 Z9 234 U1 147 U2 914 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 JAN PY 2014 VL 4 IS 1 AR 1300882 DI 10.1002/aenm.201300882 PG 23 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA 302HN UT WOS:000330594600008 ER PT J AU Abgrall, N Aguayo, E Avignone, FT Barabash, AS Bertrand, FE Boswell, M Brudanin, V Busch, M Caldwell, AS Chan, YD Christofferson, CD Combs, DC Detwiler, JA Doe, PJ Efremenko, Y Egorov, V Ejiri, H Elliott, SR Esterline, J Fast, JE Finnerty, P Fraenkle, FM Galindo-Uribarri, A Giovanetti, GK Goett, J Green, MP Gruszko, J Guiseppe, VE Gusev, K Hallin, AL Hazama, R Hegai, A Henning, R Hoppe, EW Howard, S Howe, MA Keeter, KJ Kidd, MF Knecht, A Kochetov, O Konovalov, SI Kouzes, RT LaFerriere, BD Leon, J Leviner, LE Loach, JC Luke, PN MacMullin, S Martin, RD Mertens, S Mizouni, L Nomachi, M Orrell, JL O'Shaughnessy, C Overman, NR Phillips, D Poon, AWP Pushkin, K Radford, DC Rielage, K Robertson, RGH Ronquest, MC Schubert, AG Shanks, B Shima, T Shirchenko, M Snavely, KJ Snyder, N Steele, D Strain, J Suriano, AM Thompson, J Timkin, V Tornow, W Varner, RL Vasilyev, S Vetter, K Vorren, K White, BR Wilkerson, JF Williams, T Xu, W Yakushev, E Young, AR Yu, CH Yumatov, V AF Abgrall, N. Aguayo, E. Avignone, F. T., III Barabash, A. S. Bertrand, F. E. Boswell, M. Brudanin, V. Busch, M. Caldwell, A. S. Chan, Y. -D. Christofferson, C. D. Combs, D. C. Detwiler, J. A. Doe, P. J. Efremenko, Yu. Egorov, V. Ejiri, H. Elliott, S. R. Esterline, J. Fast, J. E. Finnerty, P. Fraenkle, F. M. Galindo-Uribarri, A. Giovanetti, G. K. Goett, J. Green, M. P. Gruszko, J. Guiseppe, V. E. Gusev, K. Hallin, A. L. Hazama, R. Hegai, A. Henning, R. Hoppe, E. W. Howard, S. Howe, M. A. Keeter, K. J. Kidd, M. F. Knecht, A. Kochetov, O. Konovalov, S. I. Kouzes, R. T. LaFerriere, B. D. Leon, J. Leviner, L. E. Loach, J. C. Luke, P. N. MacMullin, S. Martin, R. D. Mertens, S. Mizouni, L. Nomachi, M. Orrell, J. L. O'Shaughnessy, C. Overman, N. R. Phillips, David Poon, A. W. P. Pushkin, K. Radford, D. C. Rielage, K. Robertson, R. G. H. Ronquest, M. C. Schubert, A. G. Shanks, B. Shima, T. Shirchenko, M. Snavely, K. J. Snyder, N. Steele, D. Strain, J. Suriano, A. M. Thompson, J. Timkin, V. Tornow, W. Varner, R. L. Vasilyev, S. Vetter, K. Vorren, K. White, B. R. Wilkerson, J. F. Williams, T. Xu, W. Yakushev, E. Young, A. R. Yu, C. -H. Yumatov, V. TI The MAJORANA DEMONSTRATOR Neutrinoless Double-Beta Decay Experiment SO ADVANCES IN HIGH ENERGY PHYSICS LA English DT Article ID COHERENT PRIMAKOFF CONVERSION; SOLAR AXIONS; DETECTORS; SIGNALS; GE-76; MASS AB The MAJORANA DEMONSTRATOR will search for the neutrinoless double-beta (beta beta(0 nu)) decay of the isotope Ge-76 with a mixed array of enriched and natural germanium detectors. The observation of this rare decay would indicate that the neutrino is its own antiparticle, demonstrate that lepton number is not conserved, and provide information on the absolute mass scale of the neutrino. The DEMONSTRATOR is being assembled at the 4850-foot level of the Sanford Underground Research Facility in Lead, South Dakota. The array will be situated in a low-background environment and surrounded by passive and active shielding. Here we describe the science goals of the Demonstrator and the details of its design. C1 [Abgrall, N.; Chan, Y. -D.; Hegai, A.; Loach, J. C.; Martin, R. D.; Mertens, S.; Poon, A. W. P.; Vetter, K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Aguayo, E.; Fast, J. E.; Hoppe, E. W.; Kouzes, R. T.; LaFerriere, B. D.; Mizouni, L.; Orrell, J. L.; Overman, N. R.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Avignone, F. T., III; Mizouni, L.] Univ S Carolina, Dept Phys & Astron, Columbia, SC 29208 USA. [Avignone, F. T., III; Bertrand, F. E.; Galindo-Uribarri, A.; Radford, D. C.; Varner, R. L.; White, B. R.; Wilkerson, J. F.; Williams, T.; Yu, C. -H.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Barabash, A. S.; Konovalov, S. I.; Yumatov, V.] Inst Theoret & Expt Phys, Moscow 117218, Russia. [Boswell, M.; Elliott, S. R.; Goett, J.; Rielage, K.; Ronquest, M. C.; Steele, D.; Xu, W.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Brudanin, V.; Egorov, V.; Gusev, K.; Kochetov, O.; Shirchenko, M.; Timkin, V.; Yakushev, E.] Joint Inst Nucl Res, Dubna 141980, Russia. [Busch, M.; Combs, D. C.; Esterline, J.; Finnerty, P.; Fraenkle, F. M.; Giovanetti, G. K.; Green, M. P.; Henning, R.; Howe, M. A.; Leviner, L. E.; MacMullin, S.; O'Shaughnessy, C.; Phillips, David; Shanks, B.; Snavely, K. J.; Strain, J.; Tornow, W.; Vorren, K.; Wilkerson, J. F.; Young, A. R.] Triangle Univ Nucl Lab, Durham, NC 27708 USA. [Busch, M.; Esterline, J.; Tornow, W.] Duke Univ, Dept Phys, Durham, NC 27708 USA. [Caldwell, A. S.; Christofferson, C. D.; Howard, S.; Suriano, A. M.; Thompson, J.] South Dakota Sch Mines & Technol, Rapid City, SD 57701 USA. [Combs, D. C.; Leviner, L. E.; Phillips, David; Young, A. R.] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Detwiler, J. A.; Doe, P. J.; Gruszko, J.; Knecht, A.; Leon, J.; Robertson, R. G. H.; Schubert, A. G.] Univ Washington, Ctr Expt Nucl Phys & Astrophys, Seattle, WA 98195 USA. [Detwiler, J. A.; Doe, P. J.; Gruszko, J.; Knecht, A.; Leon, J.; Robertson, R. G. H.; Schubert, A. G.] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Efremenko, Yu.; Vasilyev, S.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Ejiri, H.; Hazama, R.; Nomachi, M.; Shima, T.] Osaka Univ, Res Ctr Nucl Phys, Ibaraki, Osaka 5670047, Japan. [Ejiri, H.; Hazama, R.; Nomachi, M.; Shima, T.] Osaka Univ, Dept Phys, Ibaraki, Osaka 5670047, Japan. [Finnerty, P.; Fraenkle, F. M.; Giovanetti, G. K.; Green, M. P.; Henning, R.; Howe, M. A.; MacMullin, S.; O'Shaughnessy, C.; Shanks, B.; Snavely, K. J.; Strain, J.; Vorren, K.; Wilkerson, J. F.] Univ N Carolina, Dept Phys & Astron, Chapel Hill, NC 27599 USA. [Guiseppe, V. E.; Pushkin, K.; Snyder, N.] Univ S Dakota, Dept Phys, Vermillion, SD 57069 USA. [Hallin, A. L.] Univ Alberta, Ctr Particle Phys, Edmonton, AB T6G 2G7, Canada. [Keeter, K. J.] Black Hills State Univ, Dept Phys, Spearfish, SD 57799 USA. [Kidd, M. F.] Tennessee Technol Univ, Cookeville, TN 38505 USA. [Loach, J. C.] Shanghai Jiao Tong Univ, Shanghai 200240, Peoples R China. [Luke, P. N.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Engn, Berkeley, CA 94720 USA. RP Elliott, SR (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM elliotts@lanl.gov RI Xu, Wenqin/H-7553-2014; radford, David/A-3928-2015; Barabash, Alexander/S-8851-2016; Orrell, John/E-9313-2015; OI Xu, Wenqin/0000-0002-5976-4991; Orrell, John/0000-0001-7968-4051; Green, Matthew/0000-0002-1958-8030; Goett, Johnny/0000-0002-3685-2227; Rielage, Keith/0000-0002-7392-7152 FU Office of Nuclear Physics in the DOE Office of Science [DE-AC02-05CH11231, DE-FG02-97ER41041, DE-FG02-97ER41033, DE-FG02-97ER4104, DE-FG02-97ER41042, DE-SCOO05054, DE-FG02-10ER41715, DE-FG02-97ER41020]; Particle and Nuclear Astrophysics Program of the National Science Foundation [PHY-0919270, PHY-1003940, 0855314, PHY-1202950, MRI 0923142, 1003399]; Russian Foundation for Basic Research [12-02-12112]; U.S. Department of Energy through the LANL/LDRD Program FX The authors acknowledge support from the Office of Nuclear Physics in the DOE Office of Science under Grant nos. DE-AC02-05CH11231, DE-FG02-97ER41041, DE-FG02-97ER41033, DE-FG02-97ER4104, DE-FG02-97ER41042, DE-SCOO05054, DE-FG02-10ER41715, and DE-FG02-97ER41020. They also acknowledge support from the Particle and Nuclear Astrophysics Program of the National Science Foundation through Grant nos. PHY-0919270, PHY-1003940, 0855314, PHY-1202950, MRI 0923142, and 1003399. They gratefully acknowledge support from the Russian Foundation for Basic Research Grant no. 12-02-12112 and the support of the U.S. Department of Energy through the LANL/LDRD Program. NR 71 TC 42 Z9 42 U1 1 U2 14 PU HINDAWI PUBLISHING CORPORATION PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1687-7357 EI 1687-7365 J9 ADV HIGH ENERGY PHYS JI Adv. High. Energy Phys. PY 2014 AR 365432 DI 10.1155/2014/365432 PG 18 WC Physics, Particles & Fields SC Physics GA AA1OX UT WOS:000330866700001 ER PT J AU Hellmann, JR Scheetz, BE Luscher, WG Hartwich, DG Koseski, RP AF Hellmann, John R. Scheetz, Barry E. Luscher, Walter G. Hartwich, David G. Koseski, Ryan P. TI Proppants for shale gas and oil recovery Engineering ceramics for stimulation of unconventional energy resources SO AMERICAN CERAMIC SOCIETY BULLETIN LA English DT Article C1 [Hellmann, John R.; Scheetz, Barry E.] Penn State Univ, University Pk, PA 16802 USA. [Luscher, Walter G.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Hartwich, David G.] ANH Refractories, Pittsburgh, PA USA. [Koseski, Ryan P.] St Gobain North Amer R&D Ctr, Northborough, MA USA. RP Hellmann, JR (reprint author), Penn State Univ, University Pk, PA 16802 USA. EM hellmann@matse.psu.edu NR 18 TC 3 Z9 3 U1 1 U2 15 PU AMER CERAMIC SOC PI WESTERVILLE PA 600 N CLEVELAND AVE, WESTERVILLE, OH 43082 USA SN 0002-7812 EI 1945-2705 J9 AM CERAM SOC BULL JI Am. Ceram. Soc. Bull. PD JAN-FEB PY 2014 VL 93 IS 1 BP 28 EP 35 PG 8 WC Materials Science, Ceramics SC Materials Science GA AA2JY UT WOS:000330922100012 ER PT J AU Fong, EJ Johnston, AC Notton, T Jung, SY Rose, KA Weinberger, LS Shusteff, M AF Fong, Erika J. Johnston, Amanda C. Notton, Timothy Jung, Seung-Yong Rose, Klint A. Weinberger, Leor S. Shusteff, Maxim TI Acoustic focusing with engineered node locations for high-performance microfluidic particle separation SO ANALYST LA English DT Article ID ULTRASOUND STANDING-WAVE; SUSPENDED PARTICLES; SAMPLE PREPARATION; CELL-SEPARATION; FLOW-FIELDS; ACOUSTOPHORESIS; SURFACE; MANIPULATION; CHIP; CHANNELS AB Acoustofluidic devices for manipulating microparticles in fluids are appealing for biological sample processing due to their gentle and high-speed capability of sorting cell-scale objects. Such devices are generally limited to moving particles toward locations at integer fractions of the fluid channel width (1/2, 1/4, 1/6, etc.). In this work, we introduce a unique approach to acoustophoretic device design that overcomes this constraint, allowing us to design the particle focusing location anywhere within the microchannel. This is achieved by fabricating a second fluid channel in parallel with the sample channel, separated from it by a thin silicon wall. The fluids in both channels participate to create the ultrasound resonance, while only one channel processes the sample, thus de-coupling the fluidic and acoustic boundaries. The wall placement and the relative widths of the adjacent channels define the particle focusing location. We investigate the operating characteristics of a range of these devices to determine the configurations that enable effective particle focusing and separation. The results show that a sufficiently thin wall negligibly affects focusing efficiency and location compared to a single channel without a wall, validating the success of this design approach without compromising separation performance. Using these principles to design and fabricate an optimized device configuration, we demonstrate high-efficiency focusing of microspheres, as well as separation of cell-free viruses from mammalian cells. These "transparent wall" acoustic devices are capable of over 90% extraction efficiency with 10 mm microspheres at 450 mu L min(-1), and of separating cells (98% purity), from viral particles (70% purity) at 100 mu L min(-1). C1 [Fong, Erika J.; Johnston, Amanda C.; Rose, Klint A.; Shusteff, Maxim] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Fong, Erika J.] Boston Univ, Dept Biomed Engn, Boston, MA 02215 USA. [Notton, Timothy; Jung, Seung-Yong; Weinberger, Leor S.] Gladstone Inst, Dept Virol & Immunol, San Francisco, CA 94158 USA. [Weinberger, Leor S.] Univ Calif San Francisco, Dept Biochem & Biophys, San Francisco, CA 94158 USA. [Jung, Seung-Yong; Weinberger, Leor S.] Univ Calif San Francisco, Calif Inst Quantitat Biol QB3, San Francisco, CA 94158 USA. [Notton, Timothy] Univ Calif San Francisco, Joint Grad Grp Bioengn, San Francisco, CA 94158 USA. RP Shusteff, M (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM shusteff1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Lawrence Scholar Program at LLNL; UC Office of the President Lab Fees Research Program [A119781] FX The authors are grateful to Jose Pena and Pejman Naraghi-Arani for the use of viral samples as well as PCR probe and primer sequences, and Cindy Thomas for cell samples. We thank Sally Hall for her PCR expertise, Dietrich Dehlinger for designing the automated image capture procedure, and Raymond P. Mariella, Jr and Elizabeth Wheeler for invaluable discussions and feedback. We likewise thank Julie Hamilton and Elaine Behymer for their fabrication skills and cleanroom expertise. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. EJF acknowledges support from the Lawrence Scholar Program at LLNL. MS and LSW acknowledge support from the UC Office of the President Lab Fees Research Program [Award #A119781 (Weinberger)]. LLNL-JRNL-640796. NR 56 TC 8 Z9 8 U1 5 U2 41 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0003-2654 EI 1364-5528 J9 ANALYST JI Analyst PY 2014 VL 139 IS 5 BP 1192 EP 1200 DI 10.1039/c4an00034j PG 9 WC Chemistry, Analytical SC Chemistry GA AA0II UT WOS:000330778400042 PM 24448925 ER PT J AU Ade, PAR Aghanim, N Arnaud, M Ashdown, M Aumont, J Baccigalupi, C Balbi, A Banday, AJ Barreiro, RB Battaner, E Benabed, K Benoit-Levy, A Bernard, JP Bersanelli, M Bielewicz, P Bikmaev, I Bobin, J Bock, JJ Bonaldi, A Bond, JR Borrill, J Bouchet, FR Burigana, C Butler, RC Cabella, P Cardoso, JF Catalano, A Chamballu, A Chiang, LY Chon, G Christensen, PR Clements, DL Colombi, S Colombo, LPL Crill, BP Cuttaia, F Da Silva, A Dahle, H Davies, RD Davis, RJ de Bernardis, P de Gasperis, G de Zotti, G Delabrouille, J Democles, J Diego, JM Dolag, K Dole, H Donzelli, S Dore, O Dorl, U Douspis, M Dupac, X Ensslin, TA Finelli, F Flores-Cacho, I Forni, O Frailis, M Frommert, M Galeotta, S Ganga, K Genova-Santos, RT Giard, M Giardino, G Gonzalez-Nuevo, J Gregorio, A Gruppuso, A Hansen, FK Harrison, D Hernandez-Monteagudo, C Herranz, D Hildebrandt, SR Hivon, E Holmes, WA Hovest, W Huffenberger, KM Hurier, G Jaffe, TR Jaffe, AH Jasche, J Jones, WC Juvela, M Keihanen, E Keskitalo, R Khamitov, I Kisner, TS Knoche, J Kunz, M Kurki-Suonio, H Lagache, G Lahteenmaki, A Lamarre, JM Lasenby, A Lawrence, CR Le Jeune, M Leonardi, R Lilje, PB Linden-Vornle, M Lopez-Caniego, M Macias-Perez, JF Maino, D Mak, DSY Mandolesi, N Maris, M Marleau, F Martinez-Gonzalez, E Masi, S Matarrese, S Mazzotta, P Melchiorri, A Melin, JB Mendes, L Mennella, A Migliaccio, M Mitra, S Miville-Deschenes, MA Moneti, A Montier, L Morgante, G Mortlock, D Moss, A Munshi, D Murphy, JA Naselsky, P Nati, F Natoli, P Netterfield, CB Norgaard-Nielsen, HU Noviello, F Novikov, D Novikov, I Osborne, S Pagano, L Paoletti, D Perdereau, O Perrotta, F Piacentini, F Piat, M Pierpaoli, E Pietrobon, D Plaszczynski, S Pointecouteau, E Polenta, G Popa, L Poutanen, T Pratt, GW Prunet, S Puisieux, S Rachen, JP Rebolo, R Reinecke, M Remazeilles, M Renault, C Ricciardi, S Roman, M Rubino-Martin, JA Rusholme, B Sandri, M Savini, G Scott, D Spencer, L Sunyaev, R Sutton, D Suur-Uski, AS Sygnet, JF Tauber, JA Terenzi, L Toffolatti, L Tomasi, M Tristram, M Tucci, M Valenziano, L Valiviita, J Van Tent, B Vielva, P Villa, F Vittorio, N Wade, LA Welikala, N Yvon, D Zacchei, A Zibin, JP Zonca, A AF Ade, P. A. R. Aghanim, N. Arnaud, M. Ashdown, M. Aumont, J. Baccigalupi, C. Balbi, A. Banday, A. J. Barreiro, R. B. Battaner, E. Benabed, K. Benoit-Levy, A. Bernard, J. -P. Bersanelli, M. Bielewicz, P. Bikmaev, I. Bobin, J. Bock, J. J. Bonaldi, A. Bond, J. R. Borrill, J. Bouchet, F. R. Burigana, C. Butler, R. C. Cabella, P. Cardoso, J. -F. Catalano, A. Chamballu, A. Chiang, L. -Y Chon, G. Christensen, P. R. Clements, D. L. Colombi, S. Colombo, L. P. L. Crill, B. P. Cuttaia, F. Da Silva, A. Dahle, H. Davies, R. D. Davis, R. J. de Bernardis, P. de Gasperis, G. de Zotti, G. Delabrouille, J. Democles, J. Diego, J. M. Dolag, K. Dole, H. Donzelli, S. Dore, O. Doerl, U. Douspis, M. Dupac, X. Ensslin, T. A. Finelli, F. Flores-Cacho, I. Forni, O. Frailis, M. Frommert, M. Galeotta, S. Ganga, K. Genova-Santos, R. T. Giard, M. Giardino, G. Gonzalez-Nuevo, J. Gregorio, A. Gruppuso, A. Hansen, F. K. Harrison, D. Hernandez-Monteagudo, C. Herranz, D. Hildebrandt, S. R. Hivon, E. Holmes, W. A. Hovest, W. Huffenberger, K. M. Hurier, G. Jaffe, T. R. Jaffe, A. H. Jasche, J. Jones, W. C. Juvela, M. Keihanen, E. Keskitalo, R. Khamitov, I. Kisner, T. S. Knoche, J. Kunz, M. Kurki-Suonio, H. Lagache, G. Lahteenmaki, A. Lamarre, J. -M. Lasenby, A. Lawrence, C. R. Le Jeune, M. Leonardi, R. Lilje, P. B. Linden-Vornle, M. Lopez-Caniego, M. Macias-Perez, J. F. Maino, D. Mak, D. S. Y. Mandolesi, N. Maris, M. Marleau, F. Martinez-Gonzalez, E. Masi, S. Matarrese, S. Mazzotta, P. Melchiorri, A. Melin, J. -B. Mendes, L. Mennella, A. Migliaccio, M. Mitra, S. Miville-Deschenes, M. -A. Moneti, A. Montier, L. Morgante, G. Mortlock, D. Moss, A. Munshi, D. Murphy, J. A. Naselsky, P. Nati, F. Natoli, P. Netterfield, C. B. Norgaard-Nielsen, H. U. Noviello, F. Novikov, D. Novikov, I. Osborne, S. Pagano, L. Paoletti, D. Perdereau, O. Perrotta, F. Piacentini, F. Piat, M. Pierpaoli, E. Pietrobon, D. Plaszczynski, S. Pointecouteau, E. Polenta, G. Popa, L. Poutanen, T. Pratt, G. W. Puget, J. -L. Puisieux, S. Rachen, J. P. Rebolo, R. Reinecke, M. Remazeilles, M. Renault, C. Ricciardi, S. Roman, M. Rubino-Martin, J. A. Rusholme, B. Sandri, M. Savini, G. Scott, D. Spencer, L. Sunyaev, R. Sutton, D. Suur-Uski, A. -S. Sygnet, J. -F. Tauber, J. A. Terenzi, L. Toffolatti, L. Tomasi, M. Tristram, M. Tucci, M. Valenziano, L. Valiviita, J. Van Tent, B. Vielva, P. Villa, F. Vittorio, N. Wade, L. A. Welikala, N. Yvon, D. Zacchei, A. Zibin, J. P. Zonca, A. CA Planck Collaboration TI Planck intermediate results XIII. Constraints on peculiar velocities SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE cosmology: observations; cosmic background radiation; large-scale structure of Universe; galaxies: clusters: general ID GALAXY CLUSTER SURVEY; PRE-LAUNCH STATUS; INTERNAL LINEAR COMBINATION; SUNYAEV-ZELDOVICH CLUSTERS; 2MASS REDSHIFT SURVEY; H(-1) MPC SCALES; BULK FLOW; DARK ENERGY; COSMOLOGICAL IMPLICATIONS; COMPONENT SEPARATION AB Using Planck data combined with the Meta Catalogue of X-ray detected Clusters of galaxies (MCXC), we address the study of peculiar motions by searching for evidence of the kinetic Sunyaev-Zeldovich effect (kSZ). By implementing various filters designed to extract the kSZ generated at the positions of the clusters, we obtain consistent constraints on the radial peculiar velocity average, root mean square (rms), and local bulk flow amplitude at different depths. For the whole cluster sample of average redshift 0.18, the measured average radial peculiar velocity with respect to the cosmic microwave background (CMB) radiation at that redshift, i.e., the kSZ monopole, amounts to 72 +/- 60 km s(-1). This constitutes less than 1% of the relative Hubble velocity of the cluster sample with respect to our local CMB frame. While the linear Lambda CDM prediction for the typical cluster radial velocity rms at z = 0.15 is close to 230 km s(-1), the upper limit imposed by Planck data on the cluster subsample corresponds to 800 km s(-1) at 95% confidence level, i.e., about three times higher. Planck data also set strong constraints on the local bulk flow in volumes centred on the Local Group. There is no detection of bulk flow as measured in any comoving sphere extending to the maximum redshift covered by the cluster sample. A blind search for bulk flows in this sample has an upper limit of 254 km s(-1) (95% confidence level) dominated by CMB confusion and instrumental noise, indicating that the Universe is largely homogeneous on Gpc scales. In this context, in conjunction with supernova observations, Planck is able to rule out a large class of inhomogeneous void models as alternatives to dark energy or modified gravity. The Planck constraints on peculiar velocities and bulk flows are thus consistent with the Lambda CDM scenario. C1 [Cardoso, J. -F.; Delabrouille, J.; Ganga, K.; Le Jeune, M.; Piat, M.; Remazeilles, M.; Roman, M.] Univ Paris Diderot, CNRS, IN2P3, CEA,Irfu,Observ Paris,Sorbonne Paris Cite, F-75205 Paris, France. [Lahteenmaki, A.; Poutanen, T.] Aalto Univ, Metsahovi Radio Observ, Kylmala 02540, Finland. [Bikmaev, I.] Acad Sci Tatarstan, Kazan 420111, Russia. [Kunz, M.] African Inst Math Sci, ZA-7950 Cape Town, South Africa. [Natoli, P.; Polenta, G.] ESRIN, Agenzia Spaziale Italiana Sci Data Ctr, I-00044 Frascati, Italy. [Mandolesi, N.] Agenzia Spaziale Italiana, Rome, Italy. [Ashdown, M.; Lasenby, A.] Univ Cambridge, Cavendish Lab, Astrophys Grp, Cambridge CB3 0HE, England. [Bond, J. R.; Miville-Deschenes, M. -A.] Univ Toronto, CITA, Toronto, ON M5S 3H8, Canada. [Banday, A. J.; Bernard, J. -P.; Bielewicz, P.; Flores-Cacho, I.; Forni, O.; Giard, M.; Jaffe, T. R.; Montier, L.; Pointecouteau, E.] CNRS, IRAP, F-31028 Toulouse 4, France. [Bock, J. J.; Dore, O.; Hildebrandt, S. R.] CALTECH, Pasadena, CA 91125 USA. [Da Silva, A.] Univ Porto, Ctr Astrofis, P-4150762 Oporto, Portugal. [Hernandez-Monteagudo, C.] CEFCA, Teruel 44001, Spain. [Borrill, J.; Keskitalo, R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Cosmol Ctr, Berkeley, CA 94720 USA. [Rebolo, R.] CSIC, E-28006 Madrid, Spain. [Chamballu, A.; Melin, J. -B.; Puisieux, S.; Yvon, D.] CEA Saclay, SPP, Irfu, DSM, F-91191 Gif Sur Yvette, France. [Linden-Vornle, M.; Norgaard-Nielsen, H. U.] Tech Univ Denmark, Natl Space Inst, DTU Space, DK-2800 Lyngby, Denmark. [Frommert, M.; Kunz, M.; Tucci, M.] Univ Geneva, Dept Phys Theor, CH-1211 Geneva 4, Switzerland. [Toffolatti, L.] Univ Oviedo, Dept Fis, E-33007 Oviedo, Spain. [Netterfield, C. B.] Univ Toronto, Dept Astron & Astrophys, Toronto, ON, Canada. [Bikmaev, I.; Khamitov, I.] Kazan Fed Univ, Dept Astron & Geodesy, Kazan 420008, Russia. [Rachen, J. P.] Radboud Univ Nijmegen, IMAPP, Dept Astrophys, NL-6500 GL Nijmegen, Netherlands. [Keskitalo, R.] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Scott, D.; Zibin, J. P.] Univ British Columbia, Dept Phys & Astron, Vancouver, BC, Canada. [Colombo, L. P. L.; Mak, D. S. Y.; Pierpaoli, E.] Univ So Calif, Dana & David Dornsife Coll Letters Arts & Sci, Dept Phys & Astron, Los Angeles, CA 90089 USA. [Juvela, M.; Keihanen, E.; Kurki-Suonio, H.; Poutanen, T.; Suur-Uski, A. -S.] Univ Helsinki, Dept Phys, Helsinki 00014, Finland. [Jones, W. C.] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA. [Zonca, A.] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA. [Matarrese, S.] Univ Padua, Dipartimento Fis & Astron G Galilei, I-35131 Padua, Italy. [Burigana, C.; Mandolesi, N.; Natoli, P.] Univ Ferrara, Dipartimento Fis & Sci Terra, I-44122 Ferrara, Italy. [de Bernardis, P.; Masi, S.; Melchiorri, A.; Nati, F.; Piacentini, F.] Univ Roma La Sapienza, Dipartmento Fis, I-00185 Rome, Italy. [Bersanelli, M.; Maino, D.; Mennella, A.] Univ Milan, Dipartimento Fis, I-20133 Milan, Italy. [Gregorio, A.] Univ Trieste, Dipartmento Fis, I-34127 Trieste, Italy. [Balbi, A.; de Gasperis, G.; Mazzotta, P.; Vittorio, N.] Univ Roma Tor Vergata, Dipartmento Fis, I-00133 Rome, Italy. [Cabella, P.] Univ Roma Tor Vergata, Dipartimento Matemat, I-00133 Rome, Italy. [Christensen, P. R.; Naselsky, P.] Niels Bohr Inst, Discovery Ctr, DK-2100 Copenhagen, Denmark. [Rebolo, R.; Rubino-Martin, J. A.] Univ La Laguna, Dpto Astrofis, E-38206 Tenerife, Spain. [Dupac, X.; Leonardi, R.; Mendes, L.] European Space Agcy, ESAC, Planck Sci Off, Madrid 28692, Spain. [Giardino, G.; Tauber, J. A.] European Space Agcy, ESTEC, NL-2201 AZ Noordwijk, Netherlands. [Kurki-Suonio, H.; Lahteenmaki, A.; Poutanen, T.; Suur-Uski, A. -S.] Univ Helsinki, Helsinki Inst Phys, Helsinki, Finland. [de Zotti, G.] Osserv Astron Padova, INAF, I-35122 Padua, Italy. [Polenta, G.] Osserv Astron Roma, INAF, I-00040 Monte Porzio Catone, Italy. [Frailis, M.; Galeotta, S.; Gregorio, A.; Maris, M.; Zacchei, A.] Osserv Astron Trieste, INAF, I-34143 Trieste, Italy. [Burigana, C.; Butler, R. C.; Cuttaia, F.; Finelli, F.; Gruppuso, A.; Mandolesi, N.; Morgante, G.; Natoli, P.; Paoletti, D.; Ricciardi, S.; Sandri, M.; Terenzi, L.; Valenziano, L.; Villa, F.] IASF Bologna, INAF, I-40129 Bologna, Italy. [Bersanelli, M.; Donzelli, S.; Maino, D.; Mennella, A.; Tomasi, M.] IASF Milano, INAF, I-20133 Milan, Italy. [Finelli, F.; Paoletti, D.] Ist Nazl Fis Nucl, Sez Bologna, I-40126 Bologna, Italy. [Melchiorri, A.] Univ Roma Sapienza, INFN, Sez Roma 1, I-00185 Rome, Italy. [Mitra, S.] IUCAA, Pune 411007, Maharashtra, India. [Clements, D. L.; Jaffe, A. H.; Mortlock, D.; Novikov, D.] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, Astrophys Grp, London SW7 2AZ, England. [Rusholme, B.] CALTECH, Infrared Proc & Anal Ctr, Pasadena, CA 91125 USA. [Dole, H.] Inst Univ France, F-75005 Paris, France. [Aghanim, N.; Aumont, J.; Chamballu, A.; Dole, H.; Douspis, M.; Kunz, M.; Lagache, G.; Miville-Deschenes, M. -A.; Puget, J. -L.; Remazeilles, M.; Welikala, N.] Univ Paris 11, CNRS, Inst Astrophys Spatiale, UMR8617, F-91405 Orsay, France. [Benabed, K.; Benoit-Levy, A.; Bouchet, F. R.; Cardoso, J. -F.; Colombi, S.; Hivon, E.; Jasche, J.; Moneti, A.; Sygnet, J. -F.] Inst Astrophys, CNRS, UMR7095, F-75014 Paris, France. [Popa, L.] Inst Space Sci, Bucharest 077125, Romania. [Marleau, F.] Univ Innsbruck, Inst Astro & Particle Phys, A-6020 Innsbruck, Austria. [Chiang, L. -Y] Acad Sinica, Inst Astron & Astrophys, Taipei 96720, Taiwan. [Harrison, D.; Migliaccio, M.; Sutton, D.] Univ Cambridge, Inst Astron, Cambridge CB3 0HA, England. [Dahle, H.; Hansen, F. K.; Lilje, P. B.; Valiviita, J.] Univ Oslo, Inst Theoret Astrophys, N-0315 Oslo, Norway. [Genova-Santos, R. T.; Rebolo, R.; Rubino-Martin, J. A.] Inst Astrofis Canarias, Tenerife 38205, Spain. [Barreiro, R. B.; Diego, J. M.; Gonzalez-Nuevo, J.; Herranz, D.; Lopez-Caniego, M.; Martinez-Gonzalez, E.; Toffolatti, L.; Vielva, P.] Univ Cantabria, CSIC, Inst Fis Cantabria, E-39005 Santander, Spain. [Bock, J. J.; Colombo, L. P. L.; Crill, B. P.; Dore, O.; Holmes, W. A.; Lawrence, C. R.; Mitra, S.; Pagano, L.; Pietrobon, D.; Wade, L. A.] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Bonaldi, A.; Davies, R. D.; Davis, R. J.; Noviello, F.] Univ Manchester, Sch Phys & Astron, Jodrell Bank Ctr Astrophys, Manchester M13 9PL, Lancs, England. [Ashdown, M.; Harrison, D.; Lasenby, A.; Migliaccio, M.; Sutton, D.] Kavli Inst Cosmol Cambridge, Cambridge CB3 0HA, England. [Perdereau, O.; Plaszczynski, S.; Tristram, M.; Tucci, M.] Univ Paris 11, CNRS, IN2P3, LAL, F-91405 Orsay, France. [Catalano, A.; Lamarre, J. -M.] Observ Paris, CNRS, LERMA, F-75014 Paris, France. [Arnaud, M.; Bobin, J.; Chamballu, A.; Democles, J.; Pratt, G. W.] Univ Paris Diderot, CEA Saclay, CNRS, CEA,DSM,IRFU,Serv Astrophys,Lab AIM, F-91191 Gif Sur Yvette, France. [Cardoso, J. -F.] CNRS, Lab Traitement & Commun Informat, UMR 5141, F-75634 Paris 13, France. [Cardoso, J. -F.] Telecom ParisTech, F-75634 Paris 13, France. [Catalano, A.; Hurier, G.; Macias-Perez, J. F.; Renault, C.] Univ Grenoble 1, CNRS, Inst Natl Polytech Grenoble, IN2P3,Lab Phys Subatom & Cosmol, F-38026 Grenoble, France. [Van Tent, B.] Univ Paris 11, Phys Theor Lab, F-91405 Orsay, France. [Van Tent, B.] CNRS, F-91405 Orsay, France. [Dolag, K.; Doerl, U.; Ensslin, T. A.; Hernandez-Monteagudo, C.; Hovest, W.; Knoche, J.; Rachen, J. P.; Reinecke, M.; Sunyaev, R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Dolag, K.; Doerl, U.; Ensslin, T. A.; Hernandez-Monteagudo, C.; Hovest, W.; Knoche, J.; Rachen, J. P.; Reinecke, M.; Sunyaev, R.] Max Planck Inst Astrophys, D-85741 Garching, Germany. [Chon, G.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [Murphy, J. A.] Natl Univ Ireland, Dept Expt Phys, Maynooth, Kildare, Ireland. [Christensen, P. R.; Naselsky, P.; Novikov, I.] Niels Bohr Inst, DK-2100 Copenhagen, Denmark. [Crill, B. P.] CALTECH, Observat Cosmol, Pasadena, CA 91125 USA. [Savini, G.] UCL, Opt Sci Lab, London, England. [Baccigalupi, C.; Bielewicz, P.; de Zotti, G.; Gonzalez-Nuevo, J.; Perrotta, F.] SISSA, Astrophys Sect, I-34136 Trieste, Italy. [Ade, P. A. R.; Munshi, D.; Spencer, L.] Cardiff Univ, Sch Phys & Astron, Cardiff CF24 3AA, S Glam, Wales. [Moss, A.] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England. [Sunyaev, R.] Russian Acad Sci, Space Res Inst IKI, Moscow 117997, Russia. [Borrill, J.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Osborne, S.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Khamitov, I.] TUBITAK Natl Observ, TR-07058 Antalya, Turkey. [Benabed, K.; Benoit-Levy, A.; Bouchet, F. R.; Colombi, S.; Hivon, E.] UPMC, UMR7095, F-75014 Paris, France. [Banday, A. J.; Bielewicz, P.; Flores-Cacho, I.; Forni, O.; Giard, M.; Jaffe, T. R.; Montier, L.; Pointecouteau, E.] Univ Toulouse, UPS, OMP, IRAP, F-31028 Toulouse 4, France. [Dolag, K.] Univ Munich, Univ Observ, D-81679 Munich, Germany. [Battaner, E.] Univ Granada, Fac Ciencias, Dept Fis Teor & Cosmos, E-18071 Granada, Spain. [Huffenberger, K. M.] Univ Miami, Coral Gables, FL 33124 USA. RP Hernandez-Monteagudo, C (reprint author), CEFCA, Plaza San Juan,1,Planta 2, Teruel 44001, Spain. EM chm@cefca.es RI Butler, Reginald/N-4647-2015; da Silva, Antonio/A-2693-2010; Remazeilles, Mathieu/N-1793-2015; Novikov, Dmitry/P-1807-2015; Valiviita, Jussi/A-9058-2016; Mazzotta, Pasquale/B-1225-2016; Kurki-Suonio, Hannu/B-8502-2016; Tomasi, Maurizio/I-1234-2016; Novikov, Igor/N-5098-2015; Colombo, Loris/J-2415-2016; Nati, Federico/I-4469-2016; popa, lucia/B-4718-2012; Piacentini, Francesco/E-7234-2010; de Gasperis, Giancarlo/C-8534-2012; Lahteenmaki, Anne/L-5987-2013; Vielva, Patricio/F-6745-2014; Toffolatti, Luigi/K-5070-2014; Herranz, Diego/K-9143-2014; Lopez-Caniego, Marcos/M-4695-2013; Bobin, Jerome/P-3729-2014; Battaner, Eduardo/P-7019-2014; Barreiro, Rita Belen/N-5442-2014; Yvon, Dominique/D-2280-2015; Martinez-Gonzalez, Enrique/E-9534-2015; Gonzalez-Nuevo, Joaquin/I-3562-2014; Gruppuso, Alessandro/N-5592-2015; OI Butler, Reginald/0000-0003-4366-5996; Cuttaia, Francesco/0000-0001-6608-5017; Huffenberger, Kevin/0000-0001-7109-0099; Burigana, Carlo/0000-0002-3005-5796; Bouchet, Francois/0000-0002-8051-2924; Ricciardi, Sara/0000-0002-3807-4043; Villa, Fabrizio/0000-0003-1798-861X; TERENZI, LUCA/0000-0001-9915-6379; Maris, Michele/0000-0001-9442-2754; Matarrese, Sabino/0000-0002-2573-1243; Galeotta, Samuele/0000-0002-3748-5115; da Silva, Antonio/0000-0002-6385-1609; Scott, Douglas/0000-0002-6878-9840; Frailis, Marco/0000-0002-7400-2135; Lopez-Caniego, Marcos/0000-0003-1016-9283; Gregorio, Anna/0000-0003-4028-8785; Polenta, Gianluca/0000-0003-4067-9196; Finelli, Fabio/0000-0002-6694-3269; De Zotti, Gianfranco/0000-0003-2868-2595; Sandri, Maura/0000-0003-4806-5375; Valenziano, Luca/0000-0002-1170-0104; Morgante, Gianluca/0000-0001-9234-7412; Masi, Silvia/0000-0001-5105-1439; de Bernardis, Paolo/0000-0001-6547-6446; Remazeilles, Mathieu/0000-0001-9126-6266; Valiviita, Jussi/0000-0001-6225-3693; Mazzotta, Pasquale/0000-0002-5411-1748; Kurki-Suonio, Hannu/0000-0002-4618-3063; Tomasi, Maurizio/0000-0002-1448-6131; Colombo, Loris/0000-0003-4572-7732; Nati, Federico/0000-0002-8307-5088; Piacentini, Francesco/0000-0002-5444-9327; Rubino-Martin, Jose Alberto/0000-0001-5289-3021; de Gasperis, Giancarlo/0000-0003-2899-2171; Vielva, Patricio/0000-0003-0051-272X; Toffolatti, Luigi/0000-0003-2645-7386; Herranz, Diego/0000-0003-4540-1417; Bobin, Jerome/0000-0003-1457-7890; Barreiro, Rita Belen/0000-0002-6139-4272; Martinez-Gonzalez, Enrique/0000-0002-0179-8590; Gonzalez-Nuevo, Joaquin/0000-0003-1354-6822; Gruppuso, Alessandro/0000-0001-9272-5292; Pierpaoli, Elena/0000-0002-7957-8993; Hurier, Guillaume/0000-0002-1215-0706; Zacchei, Andrea/0000-0003-0396-1192; Hivon, Eric/0000-0003-1880-2733; Lilje, Per/0000-0003-4324-7794; Paoletti, Daniela/0000-0003-4761-6147; Savini, Giorgio/0000-0003-4449-9416 FU ESA; CNES (France); CNRS/INSU-IN2P3-INP (France); ASI (Italy); CNR (Italy); INAF (Italy); NASA (USA); DoE (USA); STFC (UK); UKSA (UK); CSIC (Spain); MICINN (Spain); JA (Spain); RES (Spain); Tekes (Finland); AoF (Finland); CSC (Finland); DLR (Germany); MPG (Germany); CSA (Canada); DTU Space (Denmark); SER/SSO (Switzerland); RCN (Norway); SFI (Ireland); FCT/MCTES (Portugal); PRACE (EU); CNES; CNRS; ASI; NASA; Danish Natural Research Council FX The development of Planck has been supported by: ESA; CNES and CNRS/INSU-IN2P3-INP (France); ASI, CNR, and INAF (Italy); NASA and DoE (USA); STFC and UKSA (UK); CSIC, MICINN, JA and RES (Spain); Tekes, AoF and CSC (Finland); DLR and MPG (Germany); CSA (Canada); DTU Space (Denmark); SER/SSO (Switzerland); RCN (Norway); SFI (Ireland); FCT/MCTES (Portugal); and PRACE (EU). A description of the Planck Collaboration and a list of its members, including the technical or scientific activities in which they have been involved, can be found at http://www.rssd.esa.int/Planck. The authors from the consortia funded principally by CNES, CNRS, ASI, NASA, and Danish Natural Research Council acknowledge the use of the pipeline running infrastructures Magique3 at Institut d'Astrophysique de Paris (France), CPAC at Cambridge (UK), and USPDC at IPAC (USA). We acknowledge the use of the HEALPix package, WMAP data and the LAMBDA archive (http://lambda.gsfc.nasa.gov). NR 134 TC 28 Z9 29 U1 0 U2 30 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 0004-6361 EI 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD JAN PY 2014 VL 561 AR A97 DI 10.1051/0004-6361/201321299 PG 21 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 302EG UT WOS:000330584000097 ER PT J AU Guennou, L Adami, C Durret, F Neto, GBL Ulmer, MP Clowe, D LeBrun, V Martinet, N Allam, S Annis, J Basa, S Benoist, C Biviano, A Cappi, A Cypriano, ES Gavazzi, R Halliday, C Ilbert, O Jullo, E Just, D Limousin, M Marquez, I Mazure, A Murphy, KJ Plana, H Rostagni, F Russeil, D Schirmer, M Slezak, E Tucker, D Zaritsky, D Ziegler, B AF Guennou, L. Adami, C. Durret, F. Lima Neto, G. B. Ulmer, M. P. Clowe, D. LeBrun, V. Martinet, N. Allam, S. Annis, J. Basa, S. Benoist, C. Biviano, A. Cappi, A. Cypriano, E. S. Gavazzi, R. Halliday, C. Ilbert, O. Jullo, E. Just, D. Limousin, M. Marquez, I. Mazure, A. Murphy, K. J. Plana, H. Rostagni, F. Russeil, D. Schirmer, M. Slezak, E. Tucker, D. Zaritsky, D. Ziegler, B. TI Structure and substructure analysis of DAFT/FADA galaxy clusters in the [0.4-0.9] redshift range SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE galaxies: clusters: general ID DIGITAL SKY SURVEY; X-RAY-CLUSTERS; DARK-MATTER; XMM-NEWTON; CL-1604 SUPERCLUSTER; PERSEUS CLUSTER; COMA CLUSTER; INTERMEDIATE-REDSHIFT; PHOTOMETRIC REDSHIFTS; VELOCITY DISPERSIONS AB Context. The DAFT/FADA survey is based on the study of similar to 90 rich (masses found in the literature >2 x 10(14) M-circle dot) and moderately distant clusters (redshifts 0.4 < z < 0.9), all with HST imaging data available. This survey has two main objectives: to constrain dark energy (DE) using weak lensing tomography on galaxy clusters and to build a database (deep multi-band imaging allowing photometric redshift estimates, spectroscopic data, X-ray data) of rich distant clusters to study their properties. Aims. We analyse the structures of all the clusters in the DAFT/FADA survey for which XMM-Newton and/or a sufficient number of galaxy redshifts in the cluster range are available, with the aim of detecting substructures and evidence for merging events. These properties are discussed in the framework of standard cold dark matter (Lambda CDM) cosmology. Methods. In X-rays, we analysed the XMM-Newton data available, fit a beta-model, and subtracted it to identify residuals. We used Chandra data, when available, to identify point sources. In the optical, we applied a Serna & Gerbal (SG) analysis to clusters with at least 15 spectroscopic galaxy redshifts available in the cluster range. We discuss the substructure detection efficiencies of both methods. Results. XMM-Newton data were available for 32 clusters, for which we derive the X-ray luminosity and a global X-ray temperature for 25 of them. For 23 clusters we were able to fit the X-ray emissivity with a beta-model and subtract it to detect substructures in the X-ray gas. A dynamical analysis based on the SG method was applied to the clusters having at least 15 spectroscopic galaxy redshifts in the cluster range: 18 X-ray clusters and 11 clusters with no X-ray data. The choice of a minimum number of 15 redshifts implies that only major substructures will be detected. Ten substructures were detected both in X-rays and by the SG method. Most of the substructures detected both in X-rays and with the SG method are probably at their first cluster pericentre approach and are relatively recent infalls. We also find hints of a decreasing X-ray gas density profile core radius with redshift. Conclusions. The percentage of mass included in substructures was found to be roughly constant with redshift values of 5-15%, in agreement both with the general CDM framework and with the results of numerical simulations. Galaxies in substructures show the same general behaviour as regular cluster galaxies; however, in substructures, there is a deficiency of both late type and old stellar population galaxies. Late type galaxies with recent bursts of star formation seem to be missing in the substructures close to the bottom of the host cluster potential well. However, our sample would need to be increased to allow a more robust analysis. C1 [Guennou, L.; Adami, C.; LeBrun, V.; Basa, S.; Ilbert, O.; Jullo, E.; Limousin, M.; Mazure, A.; Russeil, D.] Aix Marseille Univ, CNRS, LAM, UMR 7326, F-13388 Marseille, France. [Guennou, L.] Univ KwaZulu Natal, Astrophys & Cosmol Res Unit, ZA-4041 Durban, South Africa. [Durret, F.; Martinet, N.; Biviano, A.; Gavazzi, R.] UPMC, CNRS, UMR7095, Inst Astrophys Paris, F-75014 Paris, France. [Lima Neto, G. B.; Cypriano, E. S.] Univ Sao Paulo, Inst Astron Geofis & Ciencias Atmosfer, Dept Astron, BR-05508900 Sao Paulo, Brazil. [Ulmer, M. P.] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Ulmer, M. P.] CIERA, Evanston, IL 60208 USA. [Clowe, D.; Murphy, K. J.] Ohio Univ, Dept Phys & Astron, Clippinger Lab 251B, Athens, OH 45701 USA. [Allam, S.; Annis, J.; Tucker, D.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Allam, S.] CSC STScI, Baltimore, MD 21218 USA. [Benoist, C.; Cappi, A.; Rostagni, F.; Slezak, E.] Cassiopee, OCA, F-06304 Nice 4, France. [Biviano, A.] INAF Osservatorio Astron Trieste, I-34143 Trieste, Italy. [Cappi, A.] INAF Osservatorio Astron Bologna, I-40127 Bologna, Italy. [Just, D.; Zaritsky, D.] Univ Arizona, Steward Observ, Tucson, AZ 85721 USA. [Just, D.] Univ Toronto, Dept Astron & Astrophys, Toronto, ON M55 3H4, Canada. [Marquez, I.] CSIC, Inst Astrofis Andalucia, E-18008 Granada, Spain. [Plana, H.] Univ Estadual Santa Cruz, Lab Astrofis Teor & Observac, BR-45662000 Ilheus, Brazil. [Schirmer, M.] Gemini Observ, La Serena, Chile. [Schirmer, M.] Univ Bonn, Argelander Inst Astron, D-53121 Bonn, Germany. [Ziegler, B.] Univ Vienna, Dept Astron, A-1180 Vienna, Austria. RP Guennou, L (reprint author), Aix Marseille Univ, CNRS, LAM, UMR 7326, F-13388 Marseille, France. EM guennou@ukzn.ac.za RI Plana, Henri/F-7585-2014; Lima Neto, Gastao/J-6117-2014; Marquez, Isabel/A-1248-2009; Cappi, Alberto/O-9391-2015; OI Cappi, Alberto/0000-0002-9200-7167; Marquez Perez, Isabel/0000-0003-2629-1945; Biviano, Andrea/0000-0002-0857-0732; Tucker, Douglas/0000-0001-7211-5729 FU Centre National d'Etudes Spatiales; CAPES/COFECUB [711/11]; Spanish Ministerio de Ciencia e Innovacion [AYA2010-15169]; Junta de Andalucia [TIC 114, PO08-TIC-3531]; National Aeronautics and Space Administration; Antu VLT telescope at ESO-Paranal Observatory [085.A-0016, 191.A-0268]; National Science Foundation FX We thank the referee for useful comments. We gratefully acknowledge financial support from the Centre National d'Etudes Spatiales for many years. This project has benefitted from CAPES/COFECUB (programme 711/11). IM has been partially funded by projects AYA2010-15169 from the Spanish Ministerio de Ciencia e Innovacion and TIC 114 and PO08-TIC-3531 from Junta de Andalucia. We thank Calar Alto Observatory for allocation of director's discretionary time to this programme. Based on XMM-Newton archive data and on data retrieved from the NASA/IPAC Extragalactic Database (NED), which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration. The scientific results reported in this article are also based in part on data obtained from the Chandra Data Archive. Based on observations made with the FORS2 multi-object spectrograph mounted on the Antu VLT telescope at ESO-Paranal Observatory (programmes 085.A-0016, 191.A-0268; PI: C. Adami). Also based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (United States), the Science and Technology Facilities Council (United Kingdom), the National Research Council (Canada), CONICYT (Chile), the Australian Research Council (Australia), Ministerio da Ciencia, Tecnologia e Inovacao (Brazil), and Ministerio de Ciencia, Tecnologia e Innovacion Productiva (Argentina). Also based on observations made with the Italian Telescopio Nazionale Galileo (TNG) operated on the island of La Palma by the Fundacion Galileo Galilei of the INAF (Istituto Nazionale di Astrofisica) at the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias. Also based on service observations made with the WHT operated on the island of La Palma by the Isaac Newton Group in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias. Also based on observations collected at the German-Spanish Astronomical Center, Calar Alto, jointly operated by the Max-Planck-Institut fur Astronomie Heidelberg and the Instituto de Astrofisica de Andalucia (CSIC). Based on observations obtained with MegaPrime/MegaCam, a joint project of CFHT and CEA/IRFU, at the Canada-France-Hawaii Telescope (CFHT) which is operated by the National Research Council (NRC) of Canada, the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique (CNRS) of France, and the University of Hawaii. This work is based in part on data products produced at Terapix available at the Canadian Astronomy Data Centre as part of the Canada-France-Hawaii Telescope Legacy Survey, a collaborative project of NRC and CNRS. Also based on observations obtained at the WIYN telescope (KNPO). The WIYN Observatory is a joint facility of the University of Wisconsin-Madison, Indiana University, Yale University, and the National Optical Astronomy Observatory. Kitt Peak National Observatory, National Optical Astronomy Observatory, is operated by the Association of Universities for Research in Astronomy (AURA) under cooperative agreement with the National Science Foundation. Also based on observations obtained at the MDM observatory (2.4 m telescope).; MDM consortium partners are Columbia University Department of Astronomy and Astrophysics, Dartmouth College Department of Physics and Astronomy, University of Michigan Astronomy Department, The Ohio State University Astronomy Department, Ohio University Dept. of Physics and Astronomy. Also based on observations obtained at the Southern Astrophysical Research (SOAR) Telescope, which is a joint project of the Ministerio da Ciencia, Tecnologia, e Inovacao (MCTI) da Republica Federativa do Brasil, the US National Optical Astronomy Observatory (NOAO), the University of North Carolina at Chapel Hill (UNC), and Michigan State University (MSU). Also based on observations obtained at the Cerro Tololo Inter-American Observatory, National Optical Astronomy Observatory, which are operated by the Association of Universities for Research in Astronomy, under contract with the National Science Foundation. Finally, this research has made use of the VizieR catalogue access tool, CDS, Strasbourg, France. NR 110 TC 10 Z9 10 U1 0 U2 1 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD JAN PY 2014 VL 561 AR A112 DI 10.1051/0004-6361/201321208 PG 60 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 302EG UT WOS:000330584000112 ER PT J AU Pilleri, P Fuente, A Gerin, M Cernicharo, J Goicoechea, JR Ossenkopf, V Joblin, C Gonzalez-Garcia, M Trevino-Morales, SP Sanchez-Monge, A Pety, J Berne, O Kramer, C AF Pilleri, P. Fuente, A. Gerin, M. Cernicharo, J. Goicoechea, J. R. Ossenkopf, V. Joblin, C. Gonzalez-Garcia, M. Trevino-Morales, S. P. Sanchez-Monge, A. Pety, J. Berne, O. Kramer, C. TI Kinematics of the ionized-to-neutral interfaces in Monoceros R2 SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE ISM: abundances; ISM: molecules; ISM: individual objects: Monoceros R2; photon-dominated region (PDR); HII regions ID ULTRACOMPACT HII-REGIONS; PHOTON-DOMINATED REGIONS; HERSCHEL/HIFI OBSERVATIONS; INTERSTELLAR-MEDIUM; CHEMISTRY; CORE; IONS; H2O+; OH+; H-2 AB Context. Monoceros R2 (Mon R2), at a distance of 830 pc, is the only ultra-compact H II region (UC H II) where its associated photon-dominated region (PDR) can be resolved with the Herschel Space Observatory. Aims. Our aim is to investigate observationally the kinematical patterns in the interface regions (i.e., the transition from atomic to molecular gas) associated with Mon R2. Methods. We used the HIFI instrument on board Herschel to observe the line profiles of the reactive ions CH+, OH+, and H2O+ toward different positions in Mon R2. We derive the column density of these molecules and compare them with gas-phase chemistry models. Results. The reactive ion CH+ is detected both in emission (at central and red-shifted velocities) and in absorption (at blue-shifted velocities). The OH+ ion is detected in absorption at both blue-and red-shifted velocities, with similar column densities; H2O+ is not detected at any of the positions, down to a rms of 40 mK toward the molecular peak. At this position, we find that the OH+ absorption originates in a mainly atomic medium, and therefore is associated with the most exposed layers of the PDR. These results are consistent with the predictions from photo-chemical models. The line profiles are consistent with the atomic gas being entrained in the ionized gas flow along the walls of the cavity of the Hii region. Based on this evidence, we are able to propose a new geometrical model for this region. Conclusions. The kinematical patterns of the OH+ and CH+ absorption indicate the existence of a layer of mainly atomic gas for which we have derived, for the first time, some physical parameters and its dynamics. C1 [Pilleri, P.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Pilleri, P.; Fuente, A.] Observ Astron Nacl, Alcala De Henares 28803, Madrid, Spain. [Pilleri, P.; Cernicharo, J.; Goicoechea, J. R.] INTA CSIC, Ctr Astrobiol, Torrejon De Ardoz 28850, Spain. [Gerin, M.] Observ Paris, LERMA, F-75014 Paris, France. [Ossenkopf, V.; Sanchez-Monge, A.] Univ Cologne, Inst Phys 1, D-50937 Cologne, Germany. [Joblin, C.; Berne, O.] Univ Toulouse, UPS, IRAP, F-31028 Toulouse, France. [Joblin, C.; Berne, O.] CNRS, UMR 5187, F-31028 Toulouse, France. [Gonzalez-Garcia, M.; Trevino-Morales, S. P.; Kramer, C.] Inst Radio Astron Millimetr, Granada 18012, Spain. [Sanchez-Monge, A.] Osserv Astrofis Arcetri, INAF, I-50125 Florence, Italy. [Pety, J.] Inst Radio Astron Millimetr, F-38406 St Martin Dheres, France. RP Pilleri, P (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM p.pilleri@oan.es RI Fuente, Asuncion/G-1468-2016; OI Fuente, Asuncion/0000-0001-6317-6343; PETY, Jerome/0000-0003-3061-6546 FU spanish MINECO [CSD2009-00038, AYA2009-07304, AYA2012-32032]; Ramon y Cajal contract HIFI FX We thank the referee for his useful comments. The authors thank the spanish MINECO for funding support through the grants CSD2009-00038 and AYA2009-07304 and AYA2012-32032. J.R.G. was supported by a Ramon y Cajal contract HIFI has been designed and built by a consortium of institutes and university departments from across Europe, Canada, and the United States under the leadership of SRON Netherlands Institute for Space Research, Groningen, The Netherlands, and with major contributions from Germany, France, and the US. Consortium members are: Canada: CSA, U. Waterloo; France: CESR, LAB, LERMA, IRAM; Germany: KOSMA, MPIfR, MPS; Ireland, NUI Maynooth; Italy: ASI, IFSI-INAF, Osservatorio Astrofisico di Arcetri- INAF; Netherlands: SRON, TUD; Poland: CAMK, CBK; Spain: Observatorio Astronomico Nacional (IGN), Centro de Astrobiologia (CSIC-INTA); Sweden: Chalmers University of Technology - MC2, RSS & GARD, Onsala Space Observatory, Swedish National Space Board, Stockholm University - Stockholm Observatory; Switzerland: ETH Zurich, FHNW; USA: Caltech, JPL, NHSC. NR 33 TC 6 Z9 6 U1 0 U2 3 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 0004-6361 EI 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD JAN PY 2014 VL 561 AR A69 DI 10.1051/0004-6361/201322638 PG 6 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 302EG UT WOS:000330584000069 ER PT J AU Chae, PS Cho, KH Wander, MJ Bae, HE Gellman, SH Laible, PD AF Chae, Pil Seok Cho, Kyung Ho Wander, Marc. J. Bae, Hyoung Eun Gellman, Samuel H. Laible, Philip D. TI Hydrophobic variants of ganglio-tripod amphiphiles for membrane protein manipulation SO BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES LA English DT Article DE Amphiphile; Membrane protein; Molecular design; Protein solubilization; Membrane mimetic ID MUSCARINIC ACETYLCHOLINE-RECEPTOR; PHOSPHOLIPID-BILAYER NANODISCS; FACIAL AMPHIPHILES; AQUEOUS-SOLUTIONS; CRYSTAL-STRUCTURE; MNG AMPHIPHILES; LIPID RAFTS; STABILIZATION; CRYSTALLIZATION; SOLUBILIZATION AB Membrane proteins operate in unique cellular environments. Once removed from their native context for the purification that is required for most types of structural or functional analyses, they are prone to denature if not properly stabilized by membrane mimetics. Detergent micelles have prominently been used to stabilize membrane proteins in aqueous environments as their amphipathic nature allows for shielding of the hydrophobic surfaces of these bio-macromolecules while supporting solubility and monodispersity in water. This study expands the utility of branched diglucoside-bearing tripod agents, designated ganglio-tripod amphiphiles, with introduction of key variations in their hydrophobic sections and shows how these latter elements can be fine-tuned to maximize membrane protein solubilization while preserving characteristics of these molecules that afford stabilization of rather fragile assemblies. Their efficacy rivals benchmark detergents heavily used today, such as n-dodecyl-beta-D-maltoside. (C) 2013 Elsevier B.V. All rights reserved. C1 [Chae, Pil Seok; Cho, Kyung Ho; Bae, Hyoung Eun] Hanyang Univ, Dept Bionano Engn, Ansan 426791, South Korea. [Gellman, Samuel H.] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA. [Wander, Marc. J.; Laible, Philip D.] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA. RP Chae, PS (reprint author), Hanyang Univ, Dept Bionano Engn, Ansan 426791, South Korea. EM pchae@hanyang.ac.kr; laible@anl.gov FU National Research Foundation of Korea (NRF); Korea government (MSIP) [2008-0061891, 2012R1A1A1040964]; NIH [P01 GM75913] FX This work was supported by the National Research Foundation of Korea (NRF) funded by the Korea government (MSIP) (grant number 2008-0061891 and 2012R1A1A1040964 to P.S.C., K.H.C., H.E.B.) and NIH grant P01 GM75913 (S.H.G., P.D.L., M.J.W). NR 62 TC 12 Z9 12 U1 1 U2 12 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0005-2736 EI 0006-3002 J9 BBA-BIOMEMBRANES JI Biochim. Biophys. Acta-Biomembr. PD JAN PY 2014 VL 1838 IS 1 BP 278 EP 286 DI 10.1016/j.bbamem.2013.09.011 PN B PG 9 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA AA0UX UT WOS:000330814000020 PM 24064323 ER PT J AU Rathnayake, SS Mirheydari, M Schulte, A Gillahan, JE Gentit, T Phillips, AN Okonkwo, RK Burger, KNJ Mann, EK Vaknin, D Bu, W Agra-Kooijman, DM Kooijman, EE AF Rathnayake, Sewwandi S. Mirheydari, Mona Schulte, Adam Gillahan, James E. Gentit, Taylor Phillips, Ashley N. Okonkwo, Rose K. Burger, Koert N. J. Mann, Elizabeth K. Vaknin, David Bu, Wei Agra-Kooijman, Dena Mae Kooijman, Edgar E. TI Insertion of apoLp-III into a lipid monolayer is more favorable for saturated, more ordered, acyl-chains SO BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES LA English DT Article DE Exchangeable apolipoprotein; Diacylglycerol; Langmuir monolayer; X-ray reflectivity and diffraction; Insertion isotherm; Protein-lipid interaction ID INSECT APOLIPOPHORIN-III; LOCUSTA-MIGRATORIA; MANDUCA-SEXTA; EXCHANGEABLE APOLIPOPROTEIN; PHOSPHOLIPID MONOLAYER; SPONTANEOUS CURVATURE; ELASTIC PROPERTIES; IN-VIVO; BINDING; DIACYLGLYCEROL AB Neutral lipid transport in mammals is complicated involving many types of apolipoprotein. The exchangeable apolipoproteins mediate the transfer of hydrophobic lipids between tissues and particles, and bind to cell surface receptors. Amphipathic a-helices form a common structural motif that facilitates their lipid binding and exchangeability. ApoLp-III, the only exchangeable apolipoprotein found in insects, is a model amphipathic a:helix bundle protein and its three dimensional structure and function mimics that of the mammalian proteins apoE and apoAI. Even the intracellular exchangeable lipid droplet protein TIP47/perilipin 3 contains an a-helix bundle domain with high structural similarity to that of apoE and apoLp-III. Here, we investigated the interaction of apoLp-III from Locusta migratoria with lipid monolayers. Consistent with earlier work we find that insertion of apoLp-III into fluid lipid monolayers is highest for diacylglycerol. We observe a preference for saturated and more highly ordered lipids, suggesting a new mode of interaction for amphipathic a-helix bundles. X-ray reflectivity shows that apoLp-III unfolds at a hydrophobic interface and flexible loops connecting the amphipathic cc-helices stay in solution. X-ray diffraction indicates that apoLp-III insertion into diacylglycerol monolayers induces additional ordering of saturated acyl-chains. These results thus shed important new insight into the protein-lipid interactions of a model exchangeable apolipoprotein with significant implications for its mammalian counterparts. (C) 2013 Elsevier B.V. All rights reserved. C1 [Rathnayake, Sewwandi S.; Schulte, Adam; Gillahan, James E.; Gentit, Taylor; Phillips, Ashley N.; Okonkwo, Rose K.; Kooijman, Edgar E.] Kent State Univ, Dept Biol Sci, Kent, OH 44242 USA. [Mirheydari, Mona; Mann, Elizabeth K.; Agra-Kooijman, Dena Mae] Kent State Univ, Dept Phys, Kent, OH 44242 USA. [Burger, Koert N. J.] Univ Utrecht, Fac Sci, Utrecht, Netherlands. [Burger, Koert N. J.] Univ Utrecht, Inst Biomembranes, Utrecht, Netherlands. [Vaknin, David; Bu, Wei] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Vaknin, David; Bu, Wei] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Kooijman, EE (reprint author), Kent State Univ, Dept Biol Sci, Kent, OH 44242 USA. EM ekooijma@kent.edu RI Bu, Wei/Q-1390-2016 OI Bu, Wei/0000-0002-9996-3733 FU Farris Family Fellowship award; Kent State University; REU program in Chemistry [CHE-1004987]; U.S. Department of Energy, Basic Energy Sciences, Office of Science [W-31-109-Eng-38, DE-AC02-07CH11358] FX Prof. Dick van der Horst and Dr. Kees Rodenburg are gratefully acknowledged for providing us with the native and recombinant apoLp-III from L. migratoria. Additionally we thank Prof. van der Horst for critically reading our manuscript and providing valuable suggestions. EEK gratefully acknowledges a Farris Family Fellowship award and Kent State University for support. An REU program in Chemistry (CHE-1004987) provided funds for undergraduate student researchers.; Use of the Advanced Photon Source (APS) was supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Science (contract no. W-31-109-Eng-38). The Midwest Universities Collaborative Access Team sector at the APS is supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Science. The work at Ames Laboratory was supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Science (contract no. DE-AC02-07CH11358). NR 63 TC 2 Z9 2 U1 1 U2 12 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0005-2736 EI 0006-3002 J9 BBA-BIOMEMBRANES JI Biochim. Biophys. Acta-Biomembr. PD JAN PY 2014 VL 1838 IS 1 BP 482 EP 492 DI 10.1016/j.bbamem.2013.09.020 PN B PG 11 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA AA0UX UT WOS:000330814000042 PM 24099741 ER PT J AU Sassi, M Carter, DJ Uberuaga, BP Stanek, CR Marks, NA AF Sassi, Michel Carter, Damien J. Uberuaga, Bias P. Stanek, Chris R. Marks, Nigel A. TI Carbon-14 decay as a source of non-canonical bases in DNA SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS LA English DT Article DE Carbon-14; Beta-decay; DNA; Bond-breaking; Non-canonical base; Mutation ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; BETA-DECAY; BIOLOGICAL CONSEQUENCES; RADIOACTIVE DECAY; STRAND BREAKS; DENSITY; TRANSMUTATION; CARBON-14; HYDRATION AB Background: Significant experimental effort has been applied to study radioactive beta-decay in biological systems. Atomic-scale knowledge of this transmutation process is lacking due to the absence of computer simulations. Carbon-14 is an important beta-emitter, being ubiquitous in the environment and an intrinsic part of the genetic code. Over a lifetime, around 50 billion C-14 decays occur within human DNA. Methods: We apply ab initio molecular dynamics to quantify C-14-induced bond rupture in a variety of organic molecules, including DNA base pairs. Results: We show that double bonds and ring structures confer radiation resistance. These features, present in the canonical bases of the DNA, enhance their resistance to 14C-induced bond-breaking. In contrast, the sugar group of the DNA and RNA backbone is vulnerable to single-strand breaking. We also show that Carbon-14 decay provides a mechanism for creating mutagenic wobble-type mispairs. Conclusions: The observation that DNA has a resistance to natural radioactivity has not previously been recognized. We show that 14C decay can be a source for generating non-canonical bases. General significance: Our findings raise questions such as how the genetic apparatus deals with the appearance of an extra nitrogen in the canonical bases. It is not obvious whether or not the DNA repair mechanism detects this modification nor how DNA replication is affected by a non-canonical nucleobase. Accordingly, 14C may prove to be a source of genetic alteration that is impossible to avoid due to the universal presence of radiocarbon in the environment. (c) 2013 Elsevier B.V. All rights reserved. C1 [Sassi, Michel; Carter, Damien J.; Marks, Nigel A.] Curtin Univ, Nanochem Res Inst, Perth, WA 6845, Australia. [Uberuaga, Bias P.; Stanek, Chris R.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Marks, Nigel A.] Curtin Univ, Discipline Phys & Astron, Perth, WA 6845, Australia. RP Marks, NA (reprint author), Curtin Univ, Nanochem Res Inst, GPO Box U1987, Perth, WA 6845, Australia. EM N.Marks@curtin.edu.au RI Marks, Nigel/F-6084-2010; Sassi, Michel/A-6080-2011; Carter, Damien/H-9768-2012 OI Marks, Nigel/0000-0003-2372-1284; Sassi, Michel/0000-0003-2582-3735; FU Australian Research Council [DP1097076, FT120100924]; U.S. Department of Energy through the LANL/LDRD Program FX Helpful discussions with Ricardo Mancera are gratefully acknowledged. NAM and MS acknowledge the support of the Australian Research Council (DP1097076 and FT120100924) and computational resources from National Computational Infrastructure and the iVEC Facility at Murdoch University. BPU and CRS acknowledge the support of the U.S. Department of Energy through the LANL/LDRD Program. NR 42 TC 2 Z9 2 U1 0 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-4165 EI 1872-8006 J9 BBA-GEN SUBJECTS JI Biochim. Biophys. Acta-Gen. Subj. PD JAN PY 2014 VL 1840 IS 1 BP 526 EP 534 DI 10.1016/j.bbagen.2013.10.003 PG 9 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA 301TY UT WOS:000330556200056 PM 24121105 ER PT J AU Tao, L Tan, ECD McCormick, R Zhang, M Aden, A He, X Zigler, BT AF Tao, Ling Tan, Eric C. D. McCormick, Robert Zhang, Min Aden, Andy He, Xin Zigler, Bradley T. TI Techno-economic analysis and life-cycle assessment of cellulosic isobutanol and comparison with cellulosic ethanol and n-butanol SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE techno-economic analysis; isobutanol; biofuel; lignocellulosic feedstocks; integrated process; life cycle assessment ID ESCHERICHIA-COLI; ENERGY RETURN; NET ENERGY; FERMENTATION; BIOFUELS; EROI; PATHWAYS AB This work presents a detailed analysis of the production design and economics of the cellulosic isobutanol conversion processes and compares cellulosic isobutanol with cellulosic ethanol and n-butanol in the areas of fuel properties and engine compatibility, fermentation technology, product purification process design and energy consumption, overall process economics, and life cycle assessment. Techno-economic analysis is used to understand the current stage of isobutanol process development and the impact of key parameters on the overall process economics in a consistent way (i.e. using the same financial assumptions, plant scale, and cost basis). The calculated minimum isobutanol selling price is $3.62/gasoline gallon equivalent ($/GGE) - similar to $3.66/GGE from the n-butanol process and higher than $3.26/GGE from the cellulosic ethanol conversion process. At the conversion stage, the n-butanol process emits the most direct CO2, at 26.42 kg CO2/GGE. Isobutanol and ethanol plants have relatively similar CO2 emissions, at 21.91 kg CO2/GGE and 21.01 kg CO2/GGE, respectively. The consumptive water use of the biorefineries increases in the following order: ethanol (8.19 gal/GGE)66 Despite author order, Ethan Warner and Yimin Zhang contributed equally to the review, data collection, analysis and writing. Daniel Inman and Garvin Heath contributed to project scoping, analysis, and writing. Discussions with Uwe Fritsche of the International Institute for Sustainability Analysis and Strategy helped in our writing of the paper. Many NREL staff members provided helpful guidance and comments on earlier drafts, including Margaret Mann, Dr Helena Chum, Shannon Cowlin, Dr Brian Bush, Emily Newes, and Jordan Macknick. Finally, Dr Richard Plevin at the University of California Berkeley provided extensive and helpful comments. NR 67 TC 11 Z9 11 U1 6 U2 19 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD JAN PY 2014 VL 8 IS 1 BP 114 EP 125 DI 10.1002/bbb.1434 PG 12 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA AA0QK UT WOS:000330801200011 ER PT J AU Hu, ZQ Ma, BH Liu, SS Narayanan, M Balachandran, U AF Hu, Zhongqiang Ma, Beihai Liu, Shanshan Narayanan, Manoj Balachandran, Uthamalingam TI Relaxor behavior and energy storage performance of ferroelectric PLZT thin films with different Zr/Ti ratios SO CERAMICS INTERNATIONAL LA English DT Article DE Sol-gel processes; Ferroelectric properties; PLZT; Capacitors ID CHEMICAL SOLUTION DEPOSITION; DIFFUSED-PHASE-TRANSITION; LEAD-ZIRCONATE-TITANATE; DIELECTRIC-PROPERTIES; CERAMICS; CAPACITORS; FABRICATION; DENSITY AB Ferroelectric lead lanthanum zirconate titanate (PLZT) films with 8 mol% lanthanum and different Zr/Ti ratios (70/30, 65/35, 58/42, 52/48, 45/55, and 40/60) have been grown on platinized silicon substrates by chemical solution deposition. The effects of the Zr/Ti ratios on the dielectric and ferroelectric properties were investigated for high-power energy storage applications. These films exhibited relaxor behavior and slim polarization electric field hysteresis loops, and the degree of phase transition diffuseness decreased with increasing Ti. The PLZT films with Zr/Ti=52/48 had a high spontaneous polarization of approximate to 51.2 mu C/cm(2), a low remanent polarization of approximate to 9.1 mu C/cm(2), and a low coercive electric field of approximate to 25.9 kV/cm, leading to a recoverable energy density of approximate to 30 J/cm(3) and a charge discharge efficiency of approximate to 78% at room temperature. The high energy density and high efficiency indicate that relaxor PLZT with La/Zr/Ti=8/52/48 is a promising candidate for high-power film capacitors. (C) 2013 Elsevier Ltd and Techna Group S.r.l. All rights reserved. C1 [Hu, Zhongqiang; Ma, Beihai; Liu, Shanshan; Narayanan, Manoj; Balachandran, Uthamalingam] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. RP Hu, ZQ (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. EM zqhu@anl.gov RI Hu, Zhongqiang/I-2528-2012; Ma, Beihai/I-1674-2013 OI Hu, Zhongqiang/0000-0002-7534-0427; Ma, Beihai/0000-0003-3557-2773 FU US Department of Energy, Vehicle Technologies Program [DE-AC02-06CH11357] FX This work was funded by the US Department of Energy, Vehicle Technologies Program, under Contract DE-AC02-06CH11357. NR 29 TC 23 Z9 23 U1 9 U2 60 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0272-8842 EI 1873-3956 J9 CERAM INT JI Ceram. Int. PD JAN PY 2014 VL 40 IS 1 BP 557 EP 562 DI 10.1016/j.ceramint.2013.05.139 PN A PG 6 WC Materials Science, Ceramics SC Materials Science GA AA0XK UT WOS:000330820500072 ER PT J AU Ude, SN Rawn, CJ Peascoe, RA Kirkham, MJ Jones, GL Payzant, EA AF Ude, Sabina N. Rawn, Claudia J. Peascoe, Roberta A. Kirkham, Melanie J. Jones, Gregory L. Payzant, E. Andrew TI High temperature X-ray studies of mayenite synthesized using the citrate sol-gel method SO CERAMICS INTERNATIONAL LA English DT Article DE High temperature X-ray; Citrate sol-gel; Thermal expansion; Scanning electron microscopy ID ELECTRON ANIONS; OXYGEN; 12CAO-CENTER-DOT-7AL(2)O(3); CRYSTAL; DENSITY; NANOPORES; EMISSION; RADICALS; NITRATE; OXIDES AB Room temperature and high temperature x-ray powder diffraction and differential thermal analysis/thermo-gravimetric analysis (DTA/TGA) have been used to characterize the phase evolution of bulk mayenite (Ca12Al14O33) prepared using the citrate sol-gel method. These studies have shown that single phase mayenite forms at 900 degrees C in air after approximately three hours. High temperature x-ray powder diffraction data show that when firing in air at temperatures 600 degrees C and below only amorphous content is observed; above 600 degrees C CaCO3 is the first phase to crystallize. For samples quenched at 800 degrees C and evaluated using room temperature x-ray powder diffraction mayenite, CaAl2O4, and CaCO3 were present. High temperature x-ray diffraction data collected while firing in 4% H-2/96% N-2 reveals that CaCO3 does not form and Ca12Al14O33 starts to form around 850 degrees C. DTA/TGA data collected either in a nitrogen environment or air on samples synthesized using the citrate gel method support the complete decomposition of metastable phases and the formation of mayenite at 900 degrees C, although the phase evolution is different depending on the environment. (C) 2013 Elsevier Ltd and Techna Group S.r.l. All rights reserved. C1 [Ude, Sabina N.; Rawn, Claudia J.; Jones, Gregory L.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Rawn, Claudia J.; Peascoe, Roberta A.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA. [Kirkham, Melanie J.] Oak Ridge Natl Lab, Res Accelerator Div, Oak Ridge, TN USA. [Payzant, E. Andrew] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN USA. RP Rawn, CJ (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM crawn@utk.edu RI Payzant, Edward/B-5449-2009; Kirkham, Melanie/B-6147-2011 OI Payzant, Edward/0000-0002-3447-2060; Kirkham, Melanie/0000-0001-8411-9751 FU Pipeline Engineering Diversity Program under DOE [DE-FG02-05ER25717]; Center for Materials Processing (CMP) at the University of Tennessee; US Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program; Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX SNU was partly supported by Pipeline Engineering Diversity Program under DOE grant DE-FG02-05ER25717, and partly sponsored by the Center for Materials Processing (CMP) at the University of Tennessee. X-ray powder diffraction data were collected at the High Temperature Materials Laboratory at Oak Ridge National Laboratory, which is sponsored by the US Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. A portion of this research was conducted at the Center for Nanophase Materials Sciences, sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. The authors would like to thank Austin Albert for his help with the BET data collection and analysis. NR 27 TC 4 Z9 4 U1 4 U2 27 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0272-8842 EI 1873-3956 J9 CERAM INT JI Ceram. Int. PD JAN PY 2014 VL 40 IS 1 BP 1117 EP 1123 DI 10.1016/j.ceramint.2013.06.112 PN A PG 7 WC Materials Science, Ceramics SC Materials Science GA AA0XK UT WOS:000330820500143 ER PT J AU Gong, X Chen, QF Peng, ZG Wang, WJ Wu, CQ Wu, J AF Gong Xuan Chen Qi-Fu Peng Zhi-Gang Wang Wei-Jun Wu Chun-Quan Wu Jing TI Remotely triggered seismicity around the Fangshan Pluton near Beijing following the 2010 M(w)8.8 Chile earthquake SO CHINESE JOURNAL OF GEOPHYSICS-CHINESE EDITION LA Chinese DT Article DE Chile earthquake; Dynamic triggering; Seismic waveform analysis; beta-statistical value; The Fangshan Pluton in Beijing ID 7.9 WENCHUAN EARTHQUAKE; REGIONAL SEISMICITY; HECTOR MINE; CHINA; CALIFORNIA; AFTERSHOCKS; LANDERS; DENALI; ALASKA; COAST AB Using seismic data collected by the Beijing metropolitan Digital Seismic Network (BDTSN) and our temporary seismic stations, we conduct a systematic search of dynamic triggering around the Fangshan Pluton near Beijing following the 2010/02/27 M(w)8.8 Chile earthquake. Based on standard waveform processing and statistical analysis, we find at least 5 microearthquakes occurred during the direct surface waves of the Chile mainshock. Because our study region is relatively stable with minor background seismicity, the observed seismicity change is statistically significant. However, their effects on the overall seismic activity around Beijing were negligible. The peak dynamic stress induced by the Chile mainshock recorded at station NKY is about 7 kPa, which is the smallest value among the other cases of triggering found in this region. This could be caused by a combination of relatively quiet background seismicity right before the Chile mainshock, favorable incident angle, and possible superposition of the first two groups of surface wave at near antipodal distances (similar to 20000 km). However, we did not find any evidence of triggered activity during multiple surface waves of the Chile mainshock that arrived later, and during the teleseismic waves of the M(w)7.0 Ryukyu earthquake occurred 10 hours earlier. This is likely because of the relatively smaller amplitudes of the triggering waves. C1 [Gong Xuan; Chen Qi-Fu; Wang Wei-Jun] China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, Beijing 100036, Peoples R China. [Chen Qi-Fu; Wu Jing] Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earths Deep Interior, Beijing 100029, Peoples R China. [Peng Zhi-Gang] Georgia Inst Technol, Sch Earth & Atmospher Sci, Atlanta, GA 30332 USA. [Wu Chun-Quan] Los Alamos Natl Lab, Geophys Grp EES 17, Los Alamos, NM 87545 USA. RP Gong, X (reprint author), China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, Beijing 100036, Peoples R China. EM xuan.g@139.com; chenqf@mail.iggcas.ac.cn RI Chen, Qi-Fu/E-3042-2014; 中国科学院, 地球深部研究重点实验室/E-2300-2014 OI Chen, Qi-Fu/0000-0001-7992-7930; NR 54 TC 1 Z9 1 U1 1 U2 11 PU SCIENCE PRESS PI BEIJING PA 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA SN 0001-5733 J9 CHINESE J GEOPHYS-CH JI Chinese J. Geophys.-Chinese Ed. PD JAN PY 2014 VL 57 IS 1 BP 115 EP 128 DI 10.6038/cjg20140111 PG 14 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 302JX UT WOS:000330601900011 ER PT J AU Evans, M Yu, S Song, B Deng, QQ Liu, J Delgado, A AF Evans, Meredydd Yu, Sha Song, Bo Deng, Qinqin Liu, Jing Delgado, Alison TI Building energy efficiency in rural China SO ENERGY POLICY LA English DT Article DE Energy efficiency; China; Rural buildings AB Rural buildings in China now account for more than half of China's total building energy use. Forty percent of the floorspace in China is in rural villages and towns. Most of these buildings are very energy inefficient, and may struggle to provide for basic needs. They are cold in the winter, and often experience indoor air pollution from fuel use. The Chinese government plans to adopt a voluntary building energy code, or design standard, for rural homes. The goal is to build on China's success with codes in urban areas to improve efficiency and comfort in rural homes. The Chinese government recognizes rural buildings represent a major opportunity for improving national building energy efficiency. The challenges of rural China are also greater than those of urban areas in many ways because of the limited local capacity and low income levels. The Chinese government wants to expand on new programs to subsidize energy efficiency improvements in rural homes to build capacity for larger-scale improvement. This article summarizes the trends and status of rural building energy use in China. It then provides an overview of the new rural building design standard, and describes options and issues to move forward with implementation. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Evans, Meredydd; Yu, Sha; Delgado, Alison] PNNL, Joint Global Change Res Inst, College Pk, MD 20854 USA. RP Evans, M (reprint author), PNNL, Joint Global Change Res Inst, 5825 Univ Res Court,Suite 3500, College Pk, MD 20854 USA. EM m.evans@pnl.gov FU Office of Energy Efficiency and Renewable Energy of the U.S. Department of Energy; Global Technology Strategy Program; Chinese Ministry of Housing and Urban-Rural Development FX The authors are grateful for research support provided by the Office of Energy Efficiency and Renewable Energy of the U.S. Department of Energy and the Global Technology Strategy Program. Scholars from the China Academy of Building Research were also supported by the Chinese Ministry of Housing and Urban-Rural Development. The views and opinions expressed in this paper are those of the authors alone. NR 20 TC 9 Z9 9 U1 5 U2 18 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0301-4215 EI 1873-6777 J9 ENERG POLICY JI Energy Policy PD JAN PY 2014 VL 64 BP 243 EP 251 DI 10.1016/j.enpol.2013.06.040 PG 9 WC Energy & Fuels; Environmental Sciences; Environmental Studies SC Energy & Fuels; Environmental Sciences & Ecology GA 300VD UT WOS:000330491200026 ER PT J AU Nicholson, DM Odbadrakh, K Shassere, BA Rios, O Hodges, J Ludtka, GM Porter, WD Sefat, AS Rusanu, A Brown, G Evans, BM AF Nicholson, D. M. Odbadrakh, Kh. Shassere, B. A. Rios, O. Hodges, J. Ludtka, G. M. Porter, W. D. Sefat, A. S. Rusanu, A. Brown, G. Evans, B. M., III TI Modeling and characterization of the magnetocaloric effect in Ni2MnGa materials SO INTERNATIONAL JOURNAL OF REFRIGERATION-REVUE INTERNATIONALE DU FROID LA English DT Article DE Ni2MnGa; Magnetocaloric; Magnetic entropy; Elastic neutron scattering; First principles ID NI-MN-GA; FIELD-INDUCED STRAIN; HEAT-PUMP CYCLES; ROOM-TEMPERATURE; PHASE-TRANSFORMATION; ALLOYS; REFRIGERATION; TRANSITION; ORDER AB Magnetic shape memory alloys have great promise as magneto-caloric effect refrigerant materials due to their combined magnetic and structural transitions. Computational and experimental research is reported on the Ni2MnGa material system. The magnetic states of this system are explored using the Wang-Landau statistical approach in conjunction with the Locally Self-consistent Multiple-Scattering method. The effects of alloying agents on the transition temperatures of the Ni2MnGa alloy are investigated using differential scanning calorimetry and superconducting quantum interference device. Experiments are performed at the Spallation Neutron Source at Oak Ridge National Laboratory to observe the structural and magnetic phase transformations. (C) 2013 Elsevier Ltd and IIR. All rights reserved. C1 [Nicholson, D. M.; Odbadrakh, Kh.; Shassere, B. A.; Rios, O.; Hodges, J.; Ludtka, G. M.; Porter, W. D.; Sefat, A. S.; Rusanu, A.; Brown, G.; Evans, B. M., III] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. RP Evans, BM (reprint author), Oak Ridge Natl Lab, POB 2008,MS 6006, Oak Ridge, TN 37831 USA. EM nicholsondm@oml.gov; evansbmiii@oml.gov RI Brown, Gregory/F-7274-2016; Sefat, Athena/R-5457-2016; Rios, Orlando/E-6856-2017; OI Brown, Gregory/0000-0002-7524-8962; Sefat, Athena/0000-0002-5596-3504; Rios, Orlando/0000-0002-1814-7815; Shassere, Benjamin/0000-0001-9278-8963 FU Laboratory Directed Research and Development Program (ORNL); Mathematical, Information, and Computational Sciences Division; Office of Advanced Scientific Computing Research (US DOE); Division of Materials Sciences and Engineering; Office of Basic Energy Sciences (US DOE); Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725] FX This work was performed at the Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725, and sponsored by the Laboratory Directed Research and Development Program (ORNL), by the Mathematical, Information, and Computational Sciences Division; Office of Advanced Scientific Computing Research (US DOE), and by the Division of Materials Sciences and Engineering; Office of Basic Energy Sciences (US DOE). This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. NR 44 TC 0 Z9 0 U1 3 U2 34 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0140-7007 EI 1879-2081 J9 INT J REFRIG JI Int. J. Refrig.-Rev. Int. Froid PD JAN PY 2014 VL 37 SI SI BP 289 EP 296 DI 10.1016/j.ijrefrig.2013.10.001 PG 8 WC Thermodynamics; Engineering, Mechanical SC Thermodynamics; Engineering GA AA0VB UT WOS:000330814400036 ER PT J AU Hensley, JE Pylypenko, S Ruddy, DA AF Hensley, Jesse E. Pylypenko, Svitlana Ruddy, Daniel A. TI Deactivation and stability of K-CoMoSx mixed alcohol synthesis catalysts SO JOURNAL OF CATALYSIS LA English DT Article DE Mixed alcohols; XPS; Deactivation; Stability; Oxidation; Cobalt molybdenum sulfide; XRD; Carbides; Coke; Principal component analysis ID COBALT-MOLYBDENUM SULFIDE; OXYGEN REDUCTION REACTION; LIGNOCELLULOSIC BIOMASS; INDIRECT GASIFICATION; K/MOS2 CATALYSTS; CO ADSORPTION; SYNGAS; ALKALI; SURFACE; ETHANOL AB Potassium-promoted cobalt molybdenum sulfide (K-CoMoSx) mixed alcohol synthesis catalysts were operated from 118 to 3969 h for the purpose of studying catalyst deactivation. Continuous and discontinuous sulfiding with H2S and methyl sulfides was considered. Fresh and discharged catalysts were analyzed via X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). When continuously sulfided, selectivity was maintained for thousands of hours. Without sulfur cofeed, catalysts exhibited a change in selectivity from alcohols to hydrocarbons over periods of hundreds of hours. Sulfur deprivation resulted in oxidization, carburization, and coking of the catalyst surface and segregation of cobalt into crystalline C0(9)S(8). It is suggested that in the absence of a sulfiding agent, the catalyst surface becomes more acidic (oxidized) promoting dehydration of alcohols (selectivity change) and coking (blocking active sites). Reintroduttion of H2S may reverse oxidation on non-coked surfaces. Proper sulfur maintenance may render catalysts operable for years without need of regeneration or replacement. (C) 2013 Published by Elsevier Inc. C1 [Hensley, Jesse E.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA. [Ruddy, Daniel A.] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA. [Pylypenko, Svitlana] Colorado Sch Mines, Dept Met & Mat Engn, Golden, CO 80401 USA. RP Hensley, JE (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM jesse.hensley@nrel.gov FU DOE Bioenergy Technology Office [DE-AC36-08-G028308] FX This work was supported through the DOE Bioenergy Technology Office under contract DE-AC36-08-G028308. We are also grateful to Jason Thibodeaux and Jack Ferrell for assistance in reaction data collection and GC maintenance, and to the Surface Analysis group at NREL for support and access to the XPS. NR 50 TC 10 Z9 10 U1 5 U2 51 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD JAN PY 2014 VL 309 BP 199 EP 208 DI 10.1016/jjcat.2013.10.001 PG 10 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA AA0VL UT WOS:000330815400022 ER PT J AU He, JY Zhao, C Mei, DH Lercher, JA AF He, Jiayue Zhao, Chen Mei, Donghai Lercher, Johannes A. TI Mechanisms of selective cleavage of C-O bonds in di-aryl ethers in aqueous phase SO JOURNAL OF CATALYSIS LA English DT Article DE Lignin-derived ethers; DFT calculation; Selective C-O cleavage; Aqueous phase reaction ID SPACE GAUSSIAN PSEUDOPOTENTIALS; SUPERCRITICAL WATER; PHENOL HYDRODEOXYGENATION; ORGANIC-CHEMISTRY; DIPHENYL ETHER; HYDROGENOLYSIS; NI/HZSM-5; KINETICS; LIGNIN; NICKEL AB A route for cleaving the C-O aryl ether bonds of p-substituted H-, CH3-, and OH- diphenyl ethers has been explored over Ni/SiO2 catalyst at very mild conditions (393 K, 0.6 MPa). The C-O bond of diphenyl ether is cleaved by parallel hydrogenolysis and hydrolysis (hydrogenolysis combined with HO* addition) on Ni. The rates as a function of Hy pressure from 0 to 10 MPa indicate that the rate-determining step is the C-O bond cleavage on Ni surface. H* atoms compete with the organic reactant for adsorption leading to a maximum in the rate with increasing Hy pressure. In contrast to diphenyl ether, hydrogenolysis is the exclusive route for cleaving a C-O bond of di-p-tolyl ether to form p-cresol and toluene. 4,4'-Dihydroxydiphenyl ether undergoes sequential surface hydrogenolysis, first to phenol and OC6H4OH* (adsorbed), which is then cleaved to phenol (C6H4OH* with added H*) and H2O (O* with two added H*) in a second step. Density function theory supports the operation of this pathway. Notably, addition of H* to OC6H4- OH* is less faliorable than a further hydrogenolytic C-O bond cleavage. The TOFs of three diaryl ethers with Ni/SiO2 in water follow the order 4,4'-dihydroxydiphenyl ether (69 mol mol(Ni surf)(-1) h(-1)) > diphenyl ether (26 mol mol(Ni surf)(-1) h(-1)) > di-p-tolyl ether (1.3 mol mol(Ni surf)(-1) h(-1)), in line with the increasing apparent activation energies, ranging from 4,4'-dihydroxydiphenyl et er (93 kJ mo1-1)< diphenyl ether (98 kJ mo1-1)< di-p-tolyl ether (105 kJ mol(-1)). (C) 2013 Elsevier Inc. All rights reserved. C1 [He, Jiayue; Zhao, Chen; Lercher, Johannes A.] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany. [He, Jiayue; Zhao, Chen; Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Ctr, D-85747 Garching, Germany. [Mei, Donghai; Lercher, Johannes A.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. RP Zhao, C (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85747 Garching, Germany. EM chenzhao@mytum.de; johannes.lercher@ch.tum.de RI Mei, Donghai/A-2115-2012; Mei, Donghai/D-3251-2011; He, Jiayue/P-9867-2016 OI Mei, Donghai/0000-0002-0286-4182; He, Jiayue/0000-0002-6498-9538 FU graduate school (Faculty Graduate Center of Chemistry) of the Technische Universitat Munchen and the Elitenetzwerk Bayern (graduate school NanoCat); US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences FX J.H. gratefully acknowledges support from the graduate school (Faculty Graduate Center of Chemistry) of the Technische Universitat Munchen and the Elitenetzwerk Bayern (graduate school NanoCat). D.M. and J.A.L. acknowledge the support from the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) and by the National Energy Research Scientific Computing Center (NERSC). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE's Office of Biological and Environmental Research. NR 29 TC 31 Z9 32 U1 17 U2 227 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD JAN PY 2014 VL 309 BP 280 EP 290 DI 10.1016/j.jcat.2013.09.012 PG 11 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA AA0VL UT WOS:000330815400030 ER PT J AU He, JY Zhao, C Lercher, JA AF He, Jiayue Zhao, Chen Lercher, Johannes A. TI Impact of solvent for individual steps of phenol hydrodeoxygenation with Pd/C and HZSM-5 as catalysts SO JOURNAL OF CATALYSIS LA English DT Article DE Phenol hydrodeoxygenation; Individual steps; In situ liquid IR spectroscopy; Kinetics; Solvent effect ID LIQUID-PHASE REACTION; SUPPORTED PALLADIUM; AQUEOUS-PHASE; GAS-PHASE; HYDROGENATION; KINETICS; NI/HZSM-5; ALCOHOLS; CONSEQUENCES; CYCLOHEXENE AB Impacts of water, methanol, and hexadecane solvents on the individual steps of phenol hydrodeoxygenation are investigated over Pd/C and HZSM-5 catalyst components at 473 Kin presence of H-2. Hydrodeoxygenation of phenol to cyclohexane includes four individual steps of phenol hydrogenation to cyclohexanone on Pd/C, cyclohexanone hydrogenation to cyclohexanol on Pd/C, cyclohexanol dehydration to cyclohexene on HZSM-5, and cyclohexene hydrogenation to cyclohexane on Pd/C. Individual phenol and cyclohexanone hydrogenation rates are much lower in methanol and hexadecane than in water, while rates of cyclohexanol dehydration and cyclohexene hydrogenation are similar in three solvents. The slow rate in methanol is due to the strong solvation of reactants and the adsorption of methanol on Pd, as well as to the reaction between methanol and the cyclohexanone intermediate. The low solubility of phenol and strong interaction of hexadecane with Pd lead to the slow rate in hexadecane. The apparent activation energies for hydrogenation follow the order E-a phenol > E-a cyclonexanone > E-a cyclohexene, and the sequences of individual reaction rates are reverse in three solvents. The dehydration rates (1.1-1.8 x 10(3) mol mol(BAS)(-1) h(-1))and apparent activation energies (115-124 kJ mol(-1)) are comparable in three solvents. In situ liquid-phase IR spectroscopy shows the rates consistent with kinetics derived from chromatographic evidence in the aqueous phase and verifies that hydrogenation of phenol and cyclohexanone follows reaction orders of 1.0 and 0.55 over Pd/C, respectively. Conversion of cyclohexanol with HZSM-5 shows first-order dependence in approaching the dehydration-hydration equilibrium in the aqueous phase. Published by Elsevier Inc. C1 [He, Jiayue; Zhao, Chen; Lercher, Johannes A.] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany. [He, Jiayue; Zhao, Chen; Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Ctr, D-85747 Garching, Germany. [Lercher, Johannes A.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. RP Zhao, C (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85747 Garching, Germany. EM chenzhao@mytum.de; johannes.lercher@ch.tum.de RI He, Jiayue/P-9867-2016 OI He, Jiayue/0000-0002-6498-9538 FU TUM graduate school's faculty graduate center of chemistry (FGCh) at the Technische Universitat Munchen; Elitenetzwerk Bayern (graduate school Nano Cat); European Graduate School for Sustainable Energy; US Department of Energy, Office of Basic Energy Sciences FX J.H. gratefully acknowledges the support of the TUM graduate school's faculty graduate center of chemistry (FGCh) at the Technische Universitat Munchen, the Elitenetzwerk Bayern (graduate school Nano Cat). (graduate school Nano Cat). M.Sc. Stanislav Kasakov is acknowledged for fitting the experimetal data of overall phenol hydrodeoxygenation. C.Z. thanks the support from European Graduate School for Sustainable Energy. J.A.L. acknowledges the support from the US Department of Energy, Office of Basic Energy Sciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. NR 37 TC 47 Z9 47 U1 16 U2 202 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD JAN PY 2014 VL 309 BP 362 EP 375 DI 10.1016/j.jcat.2013.09.009 PG 14 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA AA0VL UT WOS:000330815400039 ER PT J AU Zhang, XH Wong, SE Lightstone, FC AF Zhang, Xiaohua Wong, Sergio E. Lightstone, Felice C. TI Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment SO JOURNAL OF CHEMICAL INFORMATION AND MODELING LA English DT Article ID PROTEIN-LIGAND COMPLEXES; IMPLICIT SOLVENT MODELS; BINDING FREE-ENERGY; SCORING FUNCTIONS; FORCE-FIELD; MM-PBSA; BIOMOLECULAR SIMULATIONS; DIHYDROFOLATE-REDUCTASE; QUANTUM-MECHANICS; DIVERSE SET AB In this work we announce and evaluate a high throughput virtual screening pipeline for in-silico screening of ing (HPC). Notable features of this pipeline are an automated receptor preparation scheme with unsupervised binding site identification. The pipeline includes receptor/target preparation, ligand preparation, VinaLC docking calculation, and molecular mechanics/generalized Born surface area (MM/ GBSA) rescoring using the GB model by Onufriev and coworkers [J. Chem. Theory Comput. 2007, 3, 156-169]. Furthermore, we leverage HPC resources to perform an unprecedented, comprehensive evaluation of MM/GBSA rescoring when applied to the DUD-E data set (Directory Useful Decoys: Enhanced), in which we selected 38 protein targets and a total of similar to 0.7 million actives and decoys. The computer wall time for virtual screening has been reduced drastically on HPC machines, which increases the feasibility of extremely large ligand database screening with more accurate methods. HPC resources allowed us to rescore 20 poses per compound and evaluate the optimal number of poses to rescore. We find that keeping 5-10 poses is a good compromise between accuracy and computational expense. Overall the results demonstrate that MM/GBSA rescoring has higher average receiver operating characteristic (ROC) area under curve (AUC) values and consistently better early recovery of actives than Vina docking alone. Specifically, the enrichment performance is target-dependent. MM/GBSA rescoring significantly out performs Vina docking for the folate enzymes, kinases, and several other enzymes. The more accurate energy function and solvation terms of the MM/ GBSA method allow MM/GBSA to achieve better enrichment, but the rescoring is still limited by the docking method to generate the poses with the correct binding modes. C1 [Zhang, Xiaohua; Wong, Sergio E.; Lightstone, Felice C.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Biosci & Biotechnol Div, Livermore, CA 94550 USA. RP Lightstone, FC (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Biosci & Biotechnol Div, Livermore, CA 94550 USA. EM lightstone1@llnl.gov RI Zhang, Xiaohua/N-2622-2014 FU Laboratory Directed Research and Development [12-SI-004]; United States Department of Energy by the Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors thank Livermore Computing for the computer time and Laboratory Directed Research and Development for funding (12-SI-004). This work was performed under the auspices of the United States Department of Energy by the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Release Number LLNL-JRNL-642881. NR 80 TC 14 Z9 14 U1 6 U2 24 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9596 EI 1549-960X J9 J CHEM INF MODEL JI J. Chem Inf. Model. PD JAN PY 2014 VL 54 IS 1 BP 324 EP 337 DI 10.1021/ci4005145 PG 14 WC Chemistry, Medicinal; Chemistry, Multidisciplinary; Computer Science, Information Systems; Computer Science, Interdisciplinary Applications SC Pharmacology & Pharmacy; Chemistry; Computer Science GA 301OW UT WOS:000330542800031 PM 24358939 ER PT J AU Lin, WC Chang-Chien, GP Kao, CM Newman, L Wong, TY Liu, JK AF Lin, W. C. Chang-Chien, G. P. Kao, C. M. Newman, L. Wong, T. Y. Liu, J. K. TI Biodegradation of Polychlorinated Dibenzo-p-Dioxins by Pseudomonas mendocina Strain NSYSU SO JOURNAL OF ENVIRONMENTAL QUALITY LA English DT Article ID CHLORINATED DIOXINS; REDUCTIVE DEHALOGENATION; DEGRADATION; BACTERIA; SOILS; BIOTRANSFORMATION; DECHLORINATION; REMOVAL; PCP; RW1 AB The dioxin-degrading bacterium Pseudomonas mendocina strain NSYSU (NSYSU strain) has been isolated from dioxin-contaminated soil by selective enrichment techniques. In the present study, the NSYSU strain was investigated for its capability to biodegrade polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) under aerobic and anaerobic conditions. High-resolution gas chromatography-mass spectrometry and a chemically activated luciferase gene expression bioassay were performed to determine the presence of dioxin compounds. The results indicate that the NSYSU strain could degrade PCDDs and PCDFs under anaerobic conditions in liquid cultures. The main intermediates of the dechlorination process were identified. The results of the bioreactor test indicate that the NSYSU strain could also degrade PCDDs and PCDFs effectively in soil slurries under aerobic conditions. Results from the bioreactor experiment show that approximately 98 and 97% of octachlorodibenzofuran and OCDD were degraded, respectively. The dioxin concentrations in soil slurry decreased from 5823 to 1198 pg toxic equivalency g(-1), resulting in total dioxin removal of 79%. These first findings suggest that the NSYSU strain has the potential to be an effective tool for the bioremediation of soils contaminated with highly recalcitrant organic compounds. C1 [Lin, W. C.; Liu, J. K.] Natl Sun Yat Sen Univ, Dep Biol Sci, Kaohsiung 80424, Taiwan. [Chang-Chien, G. P.] Cheng Shiu Univ, Dep Chem & Mat Engn, Kaohsiung, Taiwan. [Kao, C. M.] Natl Sun Yat Sen Univ, Inst Environm Engn, Kaohsiung 80424, Taiwan. [Newman, L.] Brookhaven Natl Lab, Biol Dep, New York, NY USA. [Wong, T. Y.] Univ Memphis, Dep Biol Sci, Memphis, TN 38152 USA. RP Liu, JK (reprint author), Natl Sun Yat Sen Univ, Dep Biol Sci, Kaohsiung 80424, Taiwan. EM jkliu@faculty.nsysu.edu.tw FU National Science Council in Taiwan [NSC 96-2622-E-230-006-CC3, NSC-99-2621-B-110-002, NSC-99-2622-E-006-030-CC1] FX The authors thank the Super Micro Mass Research and Technology Center, Cheng Shiu University in Taiwan for technical support. This work was supported National Science Council in Taiwan grants NSC 96-2622-E-230-006-CC3, NSC-99-2621-B-110-002, and NSC-99-2622-E-006-030-CC1. NR 37 TC 1 Z9 1 U1 2 U2 11 PU AMER SOC AGRONOMY PI MADISON PA 677 S SEGOE RD, MADISON, WI 53711 USA SN 0047-2425 EI 1537-2537 J9 J ENVIRON QUAL JI J. Environ. Qual. PD JAN-FEB PY 2014 VL 43 IS 1 BP 349 EP 357 DI 10.2134/jeq2013.06.0215 PG 9 WC Environmental Sciences SC Environmental Sciences & Ecology GA 300KU UT WOS:000330463600036 PM 25602569 ER PT J AU Shen, B Liu, CY Jia, Y Yue, GQ Ke, FS Zhao, HB Chen, LY Wang, SY Wang, CZ Ho, KM AF Shen, B. Liu, C. Y. Jia, Y. Yue, G. Q. Ke, F. S. Zhao, H. B. Chen, L. Y. Wang, S. Y. Wang, C. Z. Ho, K. M. TI Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al SO JOURNAL OF NON-CRYSTALLINE SOLIDS LA English DT Article; Proceedings Paper CT 13th International Conference on the Physics of Non-Crystalline Solids (PNCS) CY SEP 16-20, 2012 CL Yichang, PEOPLES R CHINA SP Hubei Sanxia New Bldg Mat Co Ltd, China Three Gorges Univ, Hubei Feilihua Quartz Glass Co Ltd, Jiansu Xiuqiang Glasswork Co Ltd, FiberHome Technologies Grp, Hubei New Huaguang Informat Mat Co Ltd, Yangtze Opt Fiber & Cable Co Ltd, AVIC Special Glass Mat Co Ltd, Hainan Univ DE Molecular dynamics simulation; Local structure order; Al liquid and glass ID METALLIC GLASSES; ALLOYS; LIQUIDS; PACKING; ORDER AB The structural and dynamical properties of rapidly quenched Al are studied by molecular dynamics simulations. The pair-correlation function of high temperature liquid Al agrees well with the experimental results. Different cooling rates are applied with high cooling rates leading to glass formation, while low cooling rates leading to crystallization. The local structures are characterized by Honeycutt Andersen indices and Voronoi tessellation analysis. The results show that for high cooling rates, the local structures of the liquid and glassy Al are predominated by icosahedral clusters, together with considerable amount of face-centered cubic and hexagonal close packed short-range orders. These short-range order results are further confirmed using the recently developed atomic cluster alignment method. Moreover, the atomic cluster alignment clearly shows the crystal nucleation process in supercooled liquid of Al. Finally, the mean square displacement for the liquid is also analyzed, and the corresponding diffusion coefficient as a function of temperature is calculated. (C) 2013 Elsevier B.V. All rights reserved. C1 [Shen, B.; Yue, G. Q.; Ke, F. S.; Zhao, H. B.; Chen, L. Y.; Wang, S. Y.] Fudan Univ, Shanghai Ultraprecis Opt Mfg Engn Ctr, Shanghai 200433, Peoples R China. [Shen, B.; Yue, G. Q.; Ke, F. S.; Zhao, H. B.; Chen, L. Y.; Wang, S. Y.] Fudan Univ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R China. [Liu, C. Y.; Jia, Y.] Zhengzhou Univ, Sch Phys & Engn, Ctr Clean Energy & Quantum Struct, Zhengzhou 450001, Peoples R China. [Wang, S. Y.] Key Lab Informat Sci Electromagnet Waves MoE, Shanghai 200433, Peoples R China. [Wang, S. Y.; Wang, C. Z.; Ho, K. M.] Iowa State Univ, US Dept Energy, Ames Lab, Ames, IA 50011 USA. [Wang, S. Y.; Wang, C. Z.; Ho, K. M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Jia, Y (reprint author), Zhengzhou Univ, Sch Phys & Engn, Ctr Clean Energy & Quantum Struct, Zhengzhou 450001, Peoples R China. EM jiayu@zzu.edu.cn; songyouwang@fudan.edu.cn; wangcz@ameslab.gov RI Wang, Songyou/H-4529-2011 OI Wang, Songyou/0000-0002-4249-3427 NR 28 TC 8 Z9 8 U1 3 U2 37 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3093 EI 1873-4812 J9 J NON-CRYST SOLIDS JI J. Non-Cryst. Solids PD JAN 1 PY 2014 VL 383 SI SI BP 13 EP 20 DI 10.1016/j.jnoncrysol.2013.05.004 PG 8 WC Materials Science, Ceramics; Materials Science, Multidisciplinary SC Materials Science GA AA0WV UT WOS:000330819000004 ER PT J AU Weber, JKR Benmore, CJ Skinner, LB Neuefeind, J Tumber, SK Jennings, G Santodonato, LJ Jin, D Du, J Parise, JB AF Weber, J. K. R. Benmore, C. J. Skinner, L. B. Neuefeind, J. Tumber, S. K. Jennings, G. Santodonato, L. J. Jin, D. Du, J. Parise, J. B. TI Measurements of liquid and glass structures using aerodynamic levitation and in-situ high energy x-ray and neutron scattering SO JOURNAL OF NON-CRYSTALLINE SOLIDS LA English DT Article; Proceedings Paper CT 13th International Conference on the Physics of Non-Crystalline Solids (PNCS) CY SEP 16-20, 2012 CL Yichang, PEOPLES R CHINA SP Hubei Sanxia New Bldg Mat Co Ltd, China Three Gorges Univ, Hubei Feilihua Quartz Glass Co Ltd, Jiansu Xiuqiang Glasswork Co Ltd, FiberHome Technologies Grp, Hubei New Huaguang Informat Mat Co Ltd, Yangtze Opt Fiber & Cable Co Ltd, AVIC Special Glass Mat Co Ltd, Hainan Univ DE Liquids; Glass; X-ray; Neutron; Levitation AB Investigation of high temperature molten material's and their evolution to the amorphous state is often hampered by unwanted reactions with container surfaces. This work used aerodynamic levitation in combination with laser beam heating to study high melting point materials that can form supercooled liquids or glasses. Details of the instruments that are being used at the Advanced Photon Source and the Spallation Neutron Source to study molten oxides with high energy x-ray scattering and neutron diffraction with isotope substitution are presented. Examples of measurements are used to illustrate the use of the instruments. Plans for further development and application of the capabilities are presented. (C) 2013 Elsevier B.V. All rights reserved. C1 [Weber, J. K. R.; Tumber, S. K.; Jin, D.] Mat Dev Inc, Arlington Hts, IL 60004 USA. [Weber, J. K. R.; Benmore, C. J.; Jennings, G.] Argonne Natl Lab, Argonne, IL 60032 USA. [Skinner, L. B.] SUNY Stony Brook, Stony Brook, NY 11784 USA. [Neuefeind, J.; Santodonato, L. J.; Parise, J. B.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Du, J.] Univ N Texas, Denton, TX 76203 USA. RP Weber, JKR (reprint author), Mat Dev Inc, Arlington Hts, IL 60004 USA. EM rweber@anl.gov RI Skinner, Lawrie/I-2603-2012; Neuefeind, Joerg/D-9990-2015; Santodonato, Louis/A-9523-2015; OI Skinner, Lawrie/0000-0001-7317-1642; Neuefeind, Joerg/0000-0002-0563-1544; Santodonato, Louis/0000-0002-4600-685X; Benmore, Chris/0000-0001-7007-7749 NR 10 TC 6 Z9 6 U1 1 U2 30 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3093 EI 1873-4812 J9 J NON-CRYST SOLIDS JI J. Non-Cryst. Solids PD JAN 1 PY 2014 VL 383 SI SI BP 49 EP 51 DI 10.1016/j.jnoncrysol.2013.03.035 PG 3 WC Materials Science, Ceramics; Materials Science, Multidisciplinary SC Materials Science GA AA0WV UT WOS:000330819000010 ER PT J AU Wang, DP Belharouak, I Zhang, XF Ren, Y Meng, G Wang, CM AF Wang, Dapeng Belharouak, Ilias Zhang, Xiaofeng Ren, Yang Meng, Gu Wang, Chongmin TI Insights into the Phase Formation Mechanism of [0.5Li(2)MnO(3) center dot 0.5LiNi(0.5)Mn(0.5)O(2)] Battery Materials SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LITHIUM-ION BATTERIES; NICKEL MANGANESE OXIDES; X-RAY-ABSORPTION; LOCAL-STRUCTURE; CATHODE MATERIAL; SECONDARY BATTERIES; SOLID-SOLUTION; PERFORMANCE; LI2MNO3; O3 AB The cathode material Li1.5Ni0.25Mn0.75O2 5 was synthesized through a solid-state reaction. In-situ high energy X-ray diffraction, STEM and electrochemical characterizations confirmed the composite nature of the material. We mainly found that the layered components belonging to the R (3) over barm and C2/m like-phases formed stepwise following the thermal decomposition and reaction of Li2CO3. Solid diffusion at high-temperature with extended calcination times cannot change the composite nature. (C) 2013 The Electrochemical Society. All rights reserved. C1 [Wang, Dapeng; Belharouak, Ilias; Zhang, Xiaofeng] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Ren, Yang] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Meng, Gu; Wang, Chongmin] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Wang, DP (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM belharouak@anl.gov RI Gu, Meng/B-8258-2013; OI Belharouak, Ilias/0000-0002-3985-0278 FU U.S. Department of Energy, Freedom CAR, and Vehicle Technologies Office; U.S. Department of Energy Office of Science Laboratory [DE-AC02-06CH11357]; UChicago Argonne, LLC.; U.S. Department of Energy's Vehicle Technologies Program FX This research was funded by the U.S. Department of Energy, Freedom CAR, and Vehicle Technologies Office. The electron microscopy was accomplished at the Electron Microscopy Center for Materials Research at Argonne National Laboratory. Use of the Advanced Photon Source was supported by the U.S. Department of Energy Office of Science Laboratory operated under Contract No. DE-AC02-06CH11357 by UChicago Argonne, LLC. Support from the U.S. Department of Energy's Vehicle Technologies Program, specifically from Peter Faguy and Dave Howell, is gratefully acknowledged. NR 29 TC 16 Z9 18 U1 4 U2 38 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 1 BP A1 EP A5 DI 10.1149/2.011401jes PG 5 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 303NJ UT WOS:000330680900001 ER PT J AU Zhao, H Park, SJ Shi, FF Fu, YB Battaglia, V Ross, PN Liu, G AF Zhao, Hui Park, Sang-Jae Shi, Feifei Fu, Yanbo Battaglia, Vincent Ross, Philip N., Jr. Liu, Gao TI Propylene Carbonate (PC)-Based Electrolytes with High Coulombic Efficiency for Lithium-Ion Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID GRAPHITE; SOLVATION; COINTERCALATION; EXFOLIATION; INSERTION; ANODE AB A homologous series of propylene carbonate (PC) analog solvents with increasing length of linear alkyl substitutes were synthesized and used as co-solvents with PC for graphite-based lithium-ion half cells. A graphite anode reaches a capacity of around 310 mAh/g in PC and its analog co-solvents, with 99.95 percent Coulombic efficiency, similar to the values obtained with ethylene carbonate-based electrolytes. Solvent interaction with the graphite anode and subsequent decomposition determines the graphite anode performance. Gaseous products from cyclic carbonates with short alkyl chains cause exfoliation of the graphite anode; solvents with longer alkyl chains are able to prevent graphite exfoliation when used as co-solvents with PC. The PC co-solvents compete for solvation of the Li ion with the PC solvent, delaying PC co-intercalation. Reduction products of PC on a graphite surface via a single-electron path form a stable Solid Electrolyte Interphase (SET), which allows the reversible cycling of graphite. (C) 2013 The Electrochemical Society. C1 [Zhao, Hui; Park, Sang-Jae; Shi, Feifei; Fu, Yanbo; Battaglia, Vincent; Ross, Philip N., Jr.; Liu, Gao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Zhao, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM gliu@lbl.gov RI Fu, Yanbao/F-9583-2011 OI Fu, Yanbao/0000-0001-7752-680X FU Office of Vehicle Technologies of the U.S. Department of Energy (U.S. DOE) [DE-AC02-05CH 11231] FX This work was funded by the Assistant Secretary for Energy Efficiency, Office of Vehicle Technologies of the U.S. Department of Energy (U.S. DOE) under contract no. DE-AC02-05CH 11231 under the Batteries for Advanced Transportation Technologies (BATT) Program. NR 19 TC 24 Z9 24 U1 3 U2 55 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 1 BP A194 EP A200 DI 10.1149/2.095401jes PG 7 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 303NJ UT WOS:000330680900029 ER PT J AU Fuentes, RE Colon-Mercado, HR Martinez-Rodriguez, MJ AF Fuentes, Roderick E. Colon-Mercado, Hector R. Martinez-Rodriguez, Michael J. TI Pt-Ir/TiC Electrocatalysts for PEM Fuel Cell/Electrolyzer Process SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID BIFUNCTIONAL OXYGEN-ELECTRODE; TITANIUM CARBIDE; CELL; REDUCTION; EVOLUTION; CATALYST; CORROSION; OPTIMIZATION; KINETICS; SUPPORT AB Electrocatalysts for the bifunctional oxygen electrode for a PEM fuel cell/electrolyzer process need to be active and stable toward the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). In this work, Pt-Ir was synthesized supported on TiC and studied as a viable candidate to use as an oxygen electrode. Linear sweep voltammetry (LSV) and cyclic voltammetry (CV) were performed to measure electrochemical activity and compared with supported Pt and Ir on TiC, as well as commercial forms of unsupported Pt and Ir. It was determined that Pt-Ir on TiC outperformed the other electrocatalysts studied with a round trip efficiency of 65%. (C) 2013 The Electrochemical Society. C1 [Fuentes, Roderick E.; Colon-Mercado, Hector R.; Martinez-Rodriguez, Michael J.] Savannah River Natl Lab, Aiken, SC 29808 USA. RP Fuentes, RE (reprint author), Savannah River Natl Lab, Aiken, SC 29808 USA. EM Michael.Martinez-Rodriguez@srnl.doe.gov FU Laboratory Directed Research and Development grant (LDRD) FX The financial support provided by Laboratory Directed Research and Development grant (LDRD) is greatly acknowledged. The authors acknowledge Dr. Haijun Qian from the Advanced Material Research Lab at Clemson University for his scientific and technical assistance obtaining the TEM images for this work. NR 35 TC 6 Z9 6 U1 3 U2 37 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2014 VL 161 IS 1 BP F77 EP F82 DI 10.1149/2.050401jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 303NJ UT WOS:000330680900071 ER PT J AU Wang, W Ruiz, I Guo, SR Favors, Z Bay, HH Ozkan, M Ozkan, CS AF Wang, Wei Ruiz, Isaac Guo, Shirui Favors, Zachary Bay, Hamed Hosseini Ozkan, Mihrimah Ozkan, Cengiz S. TI Hybrid carbon nanotube and graphene nanostructures for lithium ion battery anodes SO NANO ENERGY LA English DT Article DE Pillared architecture; Carbon nanotube; Graphene; Lithium ion battery; Anode ID CHEMICAL-VAPOR-DEPOSITION; LARGE-AREA; LAYER GRAPHENE; SUPERCAPACITORS; ARCHITECTURES; ELECTRODES; SHEETS; FILMS AB We report on an innovative approach to fabricate lithium ion battery anodes based on optimized growth of hybrid carbon nanotube (CNT) and graphene nanostructures directly on copper foil substrates by an ambient pressure chemical vapor deposition process. Seamlessly connected graphene and CNT pillars provide a relatively strong active material-current collector integrity, which facilitates charge transfer in the system. This innovative architecture provides a binder-free technique for preparing electrodes for lithium ion batteries. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Wang, Wei; Ozkan, Mihrimah; Ozkan, Cengiz S.] Univ Calif Riverside, Mat Sci & Engn Program, Riverside, CA 92521 USA. [Wang, Wei; Ruiz, Isaac; Ozkan, Mihrimah] Univ Calif Riverside, Dept Elect Engn, Riverside, CA 92521 USA. [Guo, Shirui] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. [Favors, Zachary; Bay, Hamed Hosseini; Ozkan, Cengiz S.] Univ Calif Riverside, Dept Mech Engn, Riverside, CA 92521 USA. RP Ozkan, CS (reprint author), Univ Calif Riverside, Mat Sci & Engn Program, Riverside, CA 92521 USA. EM cozkan@engr.ucr.edu RI Guo, Shirui (Michael)/B-8693-2011; Wang, Wei/C-1492-2012 OI Guo, Shirui (Michael)/0000-0001-8991-982X; Wang, Wei/0000-0001-6587-8859 NR 27 TC 39 Z9 39 U1 14 U2 107 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-2855 J9 NANO ENERGY JI Nano Energy PD JAN PY 2014 VL 3 BP 113 EP 118 DI 10.1016/j.nanoen.2013.10.005 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA AA2HI UT WOS:000330915300013 ER PT J AU Vijayakumar, M Schwenzer, B Shutthanandan, V Hu, JZ Liu, J Aksay, IA AF Vijayakumar, M. Schwenzer, Birgit Shutthanandan, V. Hu, JianZhi Liu, Jun Aksay, Ilhan A. TI Elucidating graphene-ionic liquid interfacial region: A combined experimental and computational study SO NANO ENERGY LA English DT Article DE Graphene surface defects; Ionic liquid; Interfacial region; Supercapacitors; Molecular spectroscopy ID DENSITY; CARBON; SUPERCAPACITORS; APPROXIMATION; CONVERSION; STORAGE; SHEETS; CELLS AB Graphene and ionic liquids are promising candidates for electrode materials and electrolytes, respectively, for modern energy storage devices such as supercapacitors. Understanding the interactions at the interfacial region between these materials is crucial for optimizing the overall performance and efficiency of supercapacitors. The interfacial region between graphene and an imidazolium-based ionic liquid is analyzed in a combined experimental and computational study. This dual approach reveals that the imidazolium-based cations mostly orient themselves parallel to the graphene surface due to pi-pi stacking interaction and form a primary interfacial layer, which is subsequently capped by a layer of anions from the ionic liquid. However, it also becomes apparent that the molecular interplay at the interfacial region is highly influenced by functional group defects on the graphene surface, in particular by hydroxyl groups. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Vijayakumar, M.; Schwenzer, Birgit; Shutthanandan, V.; Hu, JianZhi; Liu, Jun] Pacific NW Natl Lab, Richland, WA 99352 USA. [Aksay, Ilhan A.] Princeton Univ, Dept Chem Engn, Princeton, NJ 08544 USA. RP Vijayakumar, M (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM vijay@pnnl.gov RI Murugesan, Vijayakumar/C-6643-2011; Aksay, Ilhan/B-9281-2008; Hu, Jian Zhi/F-7126-2012 OI Schwenzer, Birgit/0000-0002-7872-1372; Murugesan, Vijayakumar/0000-0001-6149-1702; FU Pacific Northwest National Laboratory (PNNL); Department of Energy (DOE) [DE-AC05-76RL01830]; DOE's Office of Biological and Environmental Research FX We thank, Drs. G.L. Graff and S. Thevuthasan for fruitful discussions. We acknowledge Vorbeck Materials for providing the graphene powder for this study. This research work is funded under the open call Laboratory Directed Research and Development Program (LDRD) program at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram laboratory operated by Battelle Memorial Institute for the Department of Energy (DOE) under Contract DE-AC05-76RL01830. NMR, XPS and DFT computation work were carried out at Environmental Molecular Sciences Laboratory (www.emsl.pnnl.gov), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research. NR 27 TC 9 Z9 9 U1 2 U2 51 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-2855 EI 2211-3282 J9 NANO ENERGY JI Nano Energy PD JAN PY 2014 VL 3 BP 152 EP 158 DI 10.1016/j.nanoen.2012.09.014 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA AA2HI UT WOS:000330915300018 ER PT J AU Liu, LF Ding, XD Li, J Lookman, T Sun, J AF Liu, Lifeng Ding, Xiangdong Li, Ju Lookman, Turab Sun, Jun TI Direct observation of hierarchical nucleation of martensite and size-dependent superelasticity in shape memory alloys SO NANOSCALE LA English DT Article ID SINGLE-CRYSTALS; IN-SITU; TRANSFORMATIONS; NITI; PSEUDOELASTICITY; ALUMINUM; PILLARS; NICKEL AB Martensitic transformation usually creates hierarchical internal structures beyond mere change of the atomic crystal structure. Multi-stage nucleation is thus required, where nucleation (level-1) of the under-lying atomic crystal lattice does not have to be immediately followed by the nucleation of higher-order superstructures (level-2 and above), such as polysynthetic laths. Using in situ transmission electron microscopy (TEM), we directly observe the nucleation of the level-2 superstructure in a Cu-Al-Ni single crystal under compression, with critical super-nuclei size L-2c around 500 nm. When the sample size D decreases below L-2c, the superelasticity behavior changes from a flat stress plateau to a continuously rising stress-strain curve. Such size dependence definitely would impact the application of shape memory alloys in miniaturized MEMS/NEMS devices. C1 [Liu, Lifeng; Ding, Xiangdong; Sun, Jun] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. [Li, Ju] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Ctr Adv Mat Performance Nanoscale CAMP Nano, Xian 710049, Peoples R China. [Li, Ju] MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA. [Li, Ju] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Lookman, Turab] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Ding, XD (reprint author), Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. EM dingxd@mail.xjtu.edu.cn; liju@mit.edu; junsun@mail.xjtu.edu.cn RI Li, Ju/A-2993-2008; Ding, Xiangdong/K-4971-2013; xjtu, campnano/Q-1904-2015 OI Li, Ju/0000-0002-7841-8058; Ding, Xiangdong/0000-0002-1220-3097; FU 973 Programs of China [2010CB631003, 2012CB619402]; NSFC [51171140, 51231008, 51320105014, 51321003]; 111 Project of China [B06025]; NSF [DMR-1240933, DMR-1120901] FX This work was supported by 973 Programs of China (2010CB631003, 2012CB619402) and NSFC (51171140, 51231008, 51320105014 and 51321003), as well as 111 Project of China (B06025). JL acknowledges support from NSF DMR-1240933 and DMR-1120901. The authors would like to thank Professor Zhiwei Shan and Evan Ma for helpful discussion of some of the results presented in this paper. NR 30 TC 8 Z9 8 U1 4 U2 52 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2014 VL 6 IS 4 BP 2067 EP 2072 DI 10.1039/c3nr05258c PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA AA0PE UT WOS:000330796700010 PM 24384687 ER PT J AU Mancia, MD Reid, ME DuBose, ES Campbell, JA Jackson, KM AF Mancia, Marisela D. Reid, Michelle E. DuBose, Evan S. Campbell, James A. Jackson, Kimberly M. TI Qualitative Identification of Dibenzoylmethane in Licorice Root (Glycyrrhiza glabra) using Gas Chromatography-Triple Quadrupole Mass Spectrometry SO NATURAL PRODUCT COMMUNICATIONS LA English DT Article DE Dibenzoylmethane (DBM); Licorice root; Glycyrrhiza glabra; Gas chromatography-Mass spectrometry (GC-MS); Selective Reaction Monitoring (SRM) ID PROSTATE-CANCER; CELLS AB Licorice root (Glycyrrhiza glabra), an herbal Chinese medicine, has shown medicinal uses in therapeutics and cancer prevention. Dibenzoylmethane (DBM; 1, 3-diphenyl-1, 3-propadinedione), a small beta-diketone, has been reported to be a minor constituent of licorice and a known deregulator of the human prostate cancer cell cycle. Characterization of the phytochemical profiles of licorice root forms including commercially available DBM will advance our search in identifying novel reagents for prostate cancer therapeutics. Gas chromatography- triple quadrupole-mass spectrometric analysis was used for detecting DBM in licorice root extracts. DBM and all licorice forms exhibited a component with a retention time of 14.5 minutes. The major fragment ions detected were at m/z 77, 105, 147, 223 and 224 at the identified retention time by selected reaction monitoring/SRM. These data confirm the presence of DBM from its natural source (G. glabra), and the GC-MS/SRM method helps in the identification of this minor component in a complex biological matrix. C1 [Mancia, Marisela D.; Reid, Michelle E.; DuBose, Evan S.; Jackson, Kimberly M.] Spelman Coll, Dept Chem, Atlanta, GA 30314 USA. [Campbell, James A.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Jackson, KM (reprint author), Spelman Coll, Dept Chem, 350 Spelman Lane SW, Atlanta, GA 30314 USA. EM kjackson@spelman.edu FU Spelman College Center for Biomedical and Behavioral Research Award from the National Center on Minority Health and Health Disparities [NIH- P20 MD000215, 0001]; DOE/FaST award (NSF-HBCU/UP) [1036403, 1134909]; Spelman College NIH-MBRS-RISE program [2R25GM060566-09A1]; DOE/FaST award FX This work was supported by the Spelman College Center for Biomedical and Behavioral Research Award from the National Center on Minority Health and Health Disparities grant NIH- P20 MD000215-subproject 0001 to K.M. J. and the DOE/FaST award (NSF-HBCU/UP supplement 1036403 and 1134909) to K.M. J. and M.D.M. M.E.R and E.S.D were supported as student researchers under the Spelman College NIH-MBRS-RISE program (2R25GM060566-09A1). A special thanks goes to Dr. Leyte Winfield for helping us secure funding for the DOE/FaST award. NR 17 TC 1 Z9 1 U1 0 U2 7 PU NATURAL PRODUCTS INC PI WESTERVILLE PA 7963 ANDERSON PARK LN, WESTERVILLE, OH 43081 USA SN 1934-578X EI 1555-9475 J9 NAT PROD COMMUN JI Nat. Prod. Commun. PD JAN PY 2014 VL 9 IS 1 BP 91 EP 94 PG 4 WC Chemistry, Medicinal; Food Science & Technology SC Pharmacology & Pharmacy; Food Science & Technology GA 301SK UT WOS:000330552200028 PM 24660472 ER PT J AU Gong, YJ Shi, G Zhang, ZH Zhou, W Jung, J Gao, WL Ma, LL Yang, Y Yang, SB You, G Vajtai, R Xu, QF MacDonald, AH Yakobson, BI Lou, J Liu, Z Ajayan, PM AF Gong, Yongji Shi, Gang Zhang, Zhuhua Zhou, Wu Jung, Jeil Gao, Weilu Ma, Lulu Yang, Yang Yang, Shubin You, Ge Vajtai, Robert Xu, Qianfan MacDonald, Allan H. Yakobson, Boris I. Lou, Jun Liu, Zheng Ajayan, Pulickel M. TI Direct chemical conversion of graphene to boron- and nitrogen- and carbon-containing atomic layers SO NATURE COMMUNICATIONS LA English DT Article ID VAPOR-DEPOSITION; COPPER FOILS; HIGH-QUALITY; LARGE-AREA; NITRIDE; HETEROSTRUCTURES; FILMS; TRANSISTORS; NANOSHEETS; REDUCTION AB Graphene and hexagonal boron nitride are typical conductor and insulator, respectively, while their hybrids hexagonal boron carbonitride are promising as a semiconductor. Here we demonstrate a direct chemical conversion reaction, which systematically converts the hexagonal carbon lattice of graphene to boron nitride, making it possible to produce uniform boron nitride and boron carbonitride structures without disrupting the structural integrity of the original graphene templates. We synthesize high-quality atomic layer films with boron-, nitrogen-and carbon-containing atomic layers with full range of compositions. Using this approach, the electrical resistance, carrier mobilities and bandgaps of these atomic layers can be tuned from conductor to semiconductor to insulator. Combining this technique with lithography, local conversion could be realized at the nanometre scale, enabling the fabrication of in-plane atomic layer structures consisting of graphene, boron nitride and boron carbonitride. This is a step towards scalable synthesis of atomically thin two-dimensional integrated circuits. C1 [Gong, Yongji; Yakobson, Boris I.; Ajayan, Pulickel M.] Rice Univ, Dept Chem, Houston, TX 77005 USA. [Shi, Gang; Zhang, Zhuhua; Ma, Lulu; Yang, Yang; Yang, Shubin; You, Ge; Vajtai, Robert; Yakobson, Boris I.; Lou, Jun; Liu, Zheng; Ajayan, Pulickel M.] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. [Zhang, Zhuhua] Nanjing Univ Aeronaut & Astronaut, State Key Lab Mech & Control Mech Struct, Nanjing 210016, Jiangsu, Peoples R China. [Zhang, Zhuhua] Nanjing Univ Aeronaut & Astronaut, MoE, Key Lab Intelligent Nano Mat & Devices, Nanjing 210016, Jiangsu, Peoples R China. [Zhou, Wu] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Jung, Jeil; MacDonald, Allan H.] Univ Texas Austin, Dept Phys, Austin, TX 78212 USA. [Gao, Weilu; Xu, Qianfan] Rice Univ, Dept Elect & Comp Engn, Houston, TX 77005 USA. [Liu, Zheng] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore. [Liu, Zheng] Nanyang Technol Univ, Sch Elect & Elect Engn, Nanoelect Ctr Excellence, NOVITAS, Singapore 639798, Singapore. RP Liu, Z (reprint author), Sch Mat Sci & Engn, N4-1-01-10,50 Nanyang Ave, Singapore 639798, Singapore. EM z.liu@ntu.edu.sg RI Liu, Zheng/C-1813-2014; SHI, GANG/E-7878-2014; Zhou, Wu/D-8526-2011; Yang, Shubin/B-4840-2015; Gong, Yongji/L-7628-2016; Gao, Weilu/O-7521-2016; Zhang, Zhuhua/E-8162-2012 OI Liu, Zheng/0000-0002-8825-7198; SHI, GANG/0000-0002-3180-105X; Zhou, Wu/0000-0002-6803-1095; Yang, Shubin/0000-0001-9973-9785; FU US Army Research Office MURI [W911NF-11-1-0362]; US Office of Naval Research MURI [N000014-09-1-1066]; Nanoelectronics Research Corporation [S201006]; Welch Foundation [TBF1473, C-1716]; Singapore National Research Foundation under NRF RF Award [NRF-RF2013-08]; Nanyang Technological University [M4081137]; NSF [OCI-0959097]; National NSF [11172124]; China Postdoctoral Foundation [2012T50494]; Research Funds for the Central Universities [NS2014006]; Wigner Fellowship through the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL); ORNL's Center for Nanophase Materials Sciences (CNMS); Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. DOE; FAME Center, one of six centres of STARnet, a Semiconductor Research Corporation program; MARCO; DARPA FX This work is supported by the US Army Research Office MURI grant W911NF-11-1-0362, the US Office of Naval Research MURI grant N000014-09-1-1066, Nanoelectronics Research Corporation contract S201006, Welch Foundation grants TBF1473 and C-1716. This work is also supported by the Singapore National Research Foundation under NRF RF Award No. NRF-RF2013-08 and start-up grant (M4081137) from Nanyang Technological University. We gratefully acknowledge assistance and computational resources from the Texas Advanced Computing Center and Data Analysis and Visualization Cyberinfrastructure funded by NSF under Grant OCI-0959097. Z.Z. also acknowledges the support of National NSF (11172124) and China Postdoctoral Foundation (2012T50494) and Research Funds for the Central Universities (NS2014006). This research was also supported in part by a Wigner Fellowship through the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC, for the US DOE (WZ), and through a user project supported by ORNL's Center for Nanophase Materials Sciences (CNMS), which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. DOE. This work was also supported in part by the FAME Center, one of six centres of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA. NR 37 TC 57 Z9 57 U1 19 U2 183 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 JAN PY 2014 VL 5 AR 3193 DI 10.1038/ncomms4193 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA5FX UT WOS:000331122600001 PM 24458370 ER PT J AU Huang, C Xiao, J Shao, YY Zheng, JM Bennett, WD Lu, DP Saraf, LV Engelhard, M Ji, LW Zhang, J Li, XL Graff, GL Liu, J AF Huang, Cheng Xiao, Jie Shao, Yuyan Zheng, Jianming Bennett, Wendy D. Lu, Dongping Saraf, Laxmikant V Engelhard, Mark Ji, Liwen Zhang, Jiguang Li, Xiaolin Graff, Gordon L. Liu, Jun TI Manipulating surface reactions in lithium-sulphur batteries using hybrid anode structures SO NATURE COMMUNICATIONS LA English DT Article ID LI-S BATTERIES; CARBON ELECTRODES; CATHODE MATERIALS; ION BATTERY; CYCLE LIFE; PERFORMANCE; ENERGY; BINDER; CELLS; COMPOSITES AB Lithium-sulphur batteries have high theoretical energy density and potentially low cost, but significant challenges such as severe capacity degradation prevent its widespread adoption. Here we report a new design of lithium-sulphur battery using electrically connected graphite and lithium metal as a hybrid anode to control undesirable surface reactions on lithium. Lithiated graphite placed in front of the lithium metal functions as an artificial, self-regulated solid electrolyte interface layer to actively control the electrochemical reactions and minimize the deleterious side reactions, leading to significant performance improvements. Lithium-sulphur cells incorporating this hybrid anodes deliver capacities of >800 mAhg(-1) for 400 cycles at a high rate of 1,737mAg(-1), with only 11% capacity fade and a Coulombic efficiency >99%. This simple hybrid concept may also provide scientific strategies for protecting metal anodes in other energy-storage devices. C1 [Huang, Cheng; Xiao, Jie; Shao, Yuyan; Zheng, Jianming; Bennett, Wendy D.; Lu, Dongping; Saraf, Laxmikant V; Engelhard, Mark; Ji, Liwen; Zhang, Jiguang; Li, Xiaolin; Graff, Gordon L.; Liu, Jun] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Liu, J (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM Jun.Liu@pnnl.gov RI Shao, Yuyan/A-9911-2008; Zheng, Jianming/F-2517-2014; OI Shao, Yuyan/0000-0001-5735-2670; Zheng, Jianming/0000-0002-4928-8194; Engelhard, Mark/0000-0002-5543-0812 FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC020105-FWP12152]; DOE's Advanced Research Projects Agency-Energy; Office of Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231, 18769]; Department of Energy's Office of Biological and Environmental Research; DOE [DE AC05-76RL01830] FX The development and demonstration of the hybrid design are supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award KC020105-FWP12152. The mechanistic study on the symmetric cell and over potentials of the electrode materials were supported by DOE's Advanced Research Projects Agency-Energy. The cathode used in this work is supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under contract number DE-AC02-05CH11231 and subcontract number 18769 under the Batteries for Advanced Transportation Technologies (BATT) programme. The scanning electron microscopy, transmission electron microscopy, energy dispersive spectroscopy and X-ray photoelectron spectroscopy were conducted at the Environmental and Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogramme national laboratory operated for DOE by Battelle under contract DE AC05-76RL01830. NR 55 TC 115 Z9 116 U1 45 U2 331 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 JAN PY 2014 VL 5 AR 3015 DI 10.1038/ncomms4015 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4RK UT WOS:000331083600001 PM 24402522 ER PT J AU Mainz, R Singh, A Levcenko, S Klaus, M Genzel, C Ryan, KM Unold, T AF Mainz, R. Singh, A. Levcenko, S. Klaus, M. Genzel, C. Ryan, K. M. Unold, T. TI Phase-transition-driven growth of compound semiconductor crystals from ordered metastable nanorods SO NATURE COMMUNICATIONS LA English DT Article ID X-RAY-DIFFRACTION; SOLAR-CELLS; THIN-FILMS; CU2ZNSN(S1-XSEX)(4) NANOCRYSTALS; KESTERITE CU2ZNSNS4; ABSORBER; RECRYSTALLIZATION; FABRICATION; PRECURSORS; INSIGHTS AB In polycrystalline semiconductors, grain boundaries are often sites with prevalence for electron-hole recombination and various strategies have been followed to minimize grain boundary areas. Generally, large grains or epitaxial films can be obtained at high temperatures. However, high growth temperatures limit the choice of substrate materials and can prove elusive for semiconductors comprising volatile elements such as kesterite Cu2ZnSnS4. Here we show that this limitation can be overcome by a transition of a matrix of densely packed metastable nanorods into large stable grains. Real-time analysis reveals that the grain growth is driven by a direct, isocompositional solid-state phase transition. Following this route, semiconductor films with a large-grained microstructure can be achieved within a few seconds at relatively low temperatures. Grain size as well as electrical and optical properties of the resulting films can be controlled via the heating rate. This synthesis route opens new possibilities for the fabrication of semiconductor crystals for photoelectric devices with tailored microstructures. C1 [Mainz, R.; Levcenko, S.; Klaus, M.; Genzel, C.; Unold, T.] Helmholtz Zentrum Berlin Mat & Energie GmbH, D-14109 Berlin, Germany. [Singh, A.; Ryan, K. M.] Univ Limerick, Dept Chem & Environm Sci, Limerick, Ireland. [Singh, A.; Ryan, K. M.] Univ Limerick, Mat & Surface Sci Inst, Limerick, Ireland. [Singh, A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Mainz, R (reprint author), Helmholtz Zentrum Berlin Mat & Energie GmbH, Hahn Meitner Pl 1, D-14109 Berlin, Germany. EM roland.mainz@helmholtz-berlin.de; ajay18march@gmail.com RI Ryan, kevin/D-8047-2011; OI Ryan, kevin/0000-0003-3670-8505; Mainz, Roland/0000-0003-4793-9763; Singh, Ajay/0000-0002-5168-7522 FU Science Foundation Ireland [11-PI-1148]; Alexander von Humboldt Foundation FX The help of Jakob Lauche and Alfons Weber during real-time measurements is gratefully acknowledged. Funding from Science Foundation Ireland grant no. 11-PI-1148 is acknowledged for AS and KR. SL acknowledges support by the Alexander von Humboldt Foundation. NR 55 TC 45 Z9 45 U1 6 U2 73 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 JAN PY 2014 VL 5 AR 3133 DI 10.1038/ncomms4133 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4RY UT WOS:000331085000001 PM 24448477 ER PT J AU Oh, YS Artyukhin, S Yang, JJ Zapf, V Kim, JW Vanderbilt, D Cheong, SW AF Oh, Yoon Seok Artyukhin, Sergey Yang, Jun Jie Zapf, Vivien Kim, Jae Wook Vanderbilt, David Cheong, Sang-Wook TI Non-hysteretic colossal magnetoelectricity in a collinear antiferromagnet SO NATURE COMMUNICATIONS LA English DT Article ID COUPLED ORDER PARAMETERS; ELECTRIC-FIELD; MULTIFERROIC MATERIAL; ROOM-TEMPERATURE; PHASE; SPIN; POLARIZATION; NI3TEO6; MAGNETIZATION; REVERSAL AB The manipulation of magnetic ordering with applied electric fields is of pressing interest for new magnetoelectric devices and information storage applications. Recently, such magnetoelectric control was realized in multiferroics. However, their magnetoelectric switching is often accompanied by significant hysteresis, resulting from a large barrier, separating different ferroic states. Hysteresis prevents robust switching, unless the applied field overcomes a certain value (coercive field). Here we address the role of a switching barrier on magnetoelectric control, and identify a material, collinear antiferromagnetic and pyroelectric Ni3TeO6, in which magnetoelectric switching occurs without hysteresis. The barrier between two magnetic states in the vicinity of a spin-flop transition is almost flat, and thus small changes in external electric/magnetic fields allow to switch the ferroic state through an intermediate state in a continuous manner, resulting in a colossal magnetoelectric response. This colossal magnetoelectric effect resembles the large piezoelectric effect at the morphotropic phase boundary in ferroelectrics. C1 [Oh, Yoon Seok; Cheong, Sang-Wook] Rutgers State Univ, Rutgers Ctr Emergent Mat, Piscataway, NJ 08854 USA. [Oh, Yoon Seok; Artyukhin, Sergey; Vanderbilt, David; Cheong, Sang-Wook] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA. [Yang, Jun Jie; Cheong, Sang-Wook] Pohang Univ Sci & Technol, Lab Pohang Emergent Mat, Pohang 790784, South Korea. [Zapf, Vivien; Kim, Jae Wook] Los Alamos Natl Lab, Natl High Magnet Field Lab, Los Alamos, NM 87545 USA. RP Cheong, SW (reprint author), Rutgers State Univ, Rutgers Ctr Emergent Mat, Piscataway, NJ 08854 USA. EM sangc@physics.rutgers.edu RI Oh, Yoon Seok/A-1071-2011; Yang, Junjie/K-2279-2016 OI Oh, Yoon Seok/0000-0001-8233-1898; FU NSF [NSF-DMREF-1233349]; ONR [N00014-12-1-1035]; 100 T BES program at the NHMFL; Max Planck POSTECH/KOREA Research Initiative Program through NRF of Korea [2011-0031558]; MEST FX The work at Rutgers University was supported by the NSF under Grant No. NSF-DMREF-1233349. D.V. and S.A. also acknowledge the partial support through the ONR grant N00014-12-1-1035. V.A and J.W.K. are supported by the 100 T BES program at the NHMFL. The work at Postech was supported by the Max Planck POSTECH/KOREA Research Initiative Program (Grant No. 2011-0031558) through NRF of Korea funded by MEST. NR 44 TC 19 Z9 19 U1 14 U2 100 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 JAN PY 2014 VL 5 AR 3201 DI 10.1038/ncomms4201 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA5GH UT WOS:000331123600001 PM 24469350 ER PT J AU Zhang, X Yu, ZB Wang, C Zarrouk, D Seo, JWT Cheng, JC Buchan, AD Takei, K Zhao, Y Ager, JW Zhang, JJ Hettick, M Hersam, MC Pisano, AP Fearing, RS Javey, A AF Zhang, Xiaobo Yu, Zhibin Wang, Chuan Zarrouk, David Seo, Jung-Woo Ted Cheng, Jim C. Buchan, Austin D. Takei, Kuniharu Zhao, Yang Ager, Joel W. Zhang, Junjun Hettick, Mark Hersam, Mark C. Pisano, Albert P. Fearing, Ronald S. Javey, Ali TI Photoactuators and motors based on carbon nanotubes with selective chirality distributions SO NATURE COMMUNICATIONS LA English DT Article ID DENSITY-GRADIENT ULTRACENTRIFUGATION; POLYMER; ACTUATORS; COMPOSITES AB Direct conversion of light into mechanical work, known as the photomechanical effect, is an emerging field of research, largely driven by the development of novel molecular and polymeric material systems. However, the fundamental impediment is that the previously explored materials and structures do not simultaneously offer fast and wavelength-selective response, reversible actuation, low-cost fabrication and large deflection. Here, we demonstrate highly versatile photoactuators, oscillators and motors based on polymer/single-walled carbon nanotube bilayers that meet all the above requirements. By utilizing nanotubes with different chirality distributions, chromatic actuators that are responsive to selected wavelength ranges are achieved. The bilayer structures are further configured as smart 'curtains' and light-driven motors, demonstrating two examples of envisioned applications. C1 [Zhang, Xiaobo; Yu, Zhibin; Wang, Chuan; Zarrouk, David; Cheng, Jim C.; Buchan, Austin D.; Takei, Kuniharu; Zhao, Yang; Zhang, Junjun; Hettick, Mark; Pisano, Albert P.; Fearing, Ronald S.; Javey, Ali] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Zhang, Xiaobo; Yu, Zhibin; Wang, Chuan; Cheng, Jim C.; Takei, Kuniharu; Zhang, Junjun; Hettick, Mark; Pisano, Albert P.; Javey, Ali] Univ Calif Berkeley, Berkeley Sensor & Actuator Ctr, Berkeley, CA 94720 USA. [Zhang, Xiaobo; Yu, Zhibin; Wang, Chuan; Takei, Kuniharu; Ager, Joel W.; Zhang, Junjun; Hettick, Mark; Javey, Ali] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Seo, Jung-Woo Ted; Hersam, Mark C.] Northwestern Univ, Evanston, IL 60208 USA. RP Javey, A (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA. EM ajavey@eecs.berkeley.edu RI Wang, Chuan/B-3649-2011; Hersam, Mark/B-6739-2009; Javey, Ali/B-4818-2013; OI Ager, Joel/0000-0001-9334-9751 FU NSF Center of Integrated Nanomechanical Systems; Office of Science, Office Basic Energy Sciences, Division of Materials Sciences and Engineering, of the US Department of Energy [DE-AC02-05CH11231]; Darpa M3; National Science Foundation [DMR-1006391] FX We thank A. Majumdar for supporting the thermal conductivity measurements. This work was supported by the NSF Center of Integrated Nanomechanical Systems. Wavelength-dependent measurements were performed in the Electronic Materials Program, LBNL, which is supported by the Director, Office of Science, Office Basic Energy Sciences, Division of Materials Sciences and Engineering, of the US Department of Energy under Contract No. DE-AC02-05CH11231. A.D.B and R.S.F. acknowledge Darpa M3 funding. M.C.H. acknowledges funding from the National Science Foundation (DMR-1006391). NR 33 TC 44 Z9 44 U1 18 U2 112 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 JAN PY 2014 VL 5 AR 2983 DI 10.1038/ncomms3983 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4QE UT WOS:000331080100002 PM 24394587 ER PT J AU Zhao, Q Saro, D Sachpatzidis, A Singh, TR Schlingman, D Zheng, XF Mack, A Tsai, MS Mochrie, S Regan, L Meetei, AR Sung, P Xiong, Y AF Zhao, Qi Saro, Dorina Sachpatzidis, Aristidis Singh, Thiyam Ramsing Schlingman, Daniel Zheng, Xiao-Feng Mack, Andrew Tsai, Miaw-Sheue Mochrie, Simon Regan, Lynne Meetei, Amom Ruhikanta Sung, Patrick Xiong, Yong TI The MHF complex senses branched DNA by binding a pair of crossover DNA duplexes SO NATURE COMMUNICATIONS LA English DT Article ID COMPLEMENTATION GROUP-M; FANCONI-ANEMIA PATHWAY; LINK REPAIR; MACROMOLECULAR STRUCTURES; REPLICATION FORKS; CRYSTAL-STRUCTURE; JUNCTION; REFINEMENT; FOLD; RECOMBINATION AB The conserved MHF1-MHF2 (MHF) complex functions in the activation of the Fanconi anaemia pathway of the DNA damage response, in regulating homologous recombination, and in DNA replication fork maintenance. MHF facilitates the processing of multiple types of branched DNAs by the DNA translocase FANCM. Here we report the crystal structure of a human MHF-DNA complex that reveals the DNA-binding mode of MHF. The structure suggests that MHF prefers branched DNA over double-stranded DNA because it engages two duplex arms. Biochemical analyses verify that MHF preferentially engages DNA forks or various four-way junctions independent of the junction-site structure. Furthermore, genetic experiments provide evidence that the observed DNA-binding interface of MHF is important for cellular resistance to DNA damage. These results offer insights into how the MHF complex recognizes branched DNA and stimulates FANCM activity at such a structure to promote genome maintenance. C1 [Zhao, Qi; Saro, Dorina; Sachpatzidis, Aristidis; Schlingman, Daniel; Zheng, Xiao-Feng; Regan, Lynne; Sung, Patrick; Xiong, Yong] Yale Univ, Sch Med, Dept Mol Biophys & Biochem, New Haven, CT 06520 USA. [Singh, Thiyam Ramsing; Meetei, Amom Ruhikanta] Cincinnati Childrens Res Fdn, Div Expt Hematol & Canc Biol, Cincinnati, OH 45229 USA. [Singh, Thiyam Ramsing; Meetei, Amom Ruhikanta] Univ Cincinnati, Coll Med, Cincinnati, OH 45229 USA. [Mack, Andrew; Mochrie, Simon] Yale Univ, Dept Appl Phys, New Haven, CT 06511 USA. [Tsai, Miaw-Sheue] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Mochrie, Simon] Yale Univ, Dept Phys, New Haven, CT 06511 USA. RP Sung, P (reprint author), Yale Univ, Sch Med, Dept Mol Biophys & Biochem, New Haven, CT 06520 USA. EM patrick.sung@yale.edu; yong.xiong@yale.edu FU Alex's Lemonade Stand Foundation; March of Dimes Foundation; US National Institutes of Health [HL084082, GM57814, ES015632, CA168635, CA92584] FX We thank the staff at the Advanced Photon Source beamline 24-ID, the National Synchrotron Light Source beamlines X25 and X29A. This work was supported by an Alex's Lemonade Stand Foundation Innovation Award and a March of Dimes Foundation Basil O'Connor Starter Scholar Research award (Y.X.), and by grants from the US National Institutes of Health (HL084082, GM57814, ES015632, CA168635 and CA92584). NR 43 TC 10 Z9 10 U1 1 U2 16 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 JAN PY 2014 VL 5 AR 2987 DI 10.1038/ncomms3987 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA AA4QG UT WOS:000331080300001 PM 24390579 ER PT J AU Kolker, E Ozdemir, V Martens, L Hancock, W Anderson, G Anderson, N Aynacioglu, S Baranova, A Campagna, SR Chen, R Choiniere, J Dearth, SP Feng, WC Ferguson, L Fox, G Frishman, D Grossman, R Heath, A Higdon, R Hutz, MH Janko, I Jiang, LH Joshi, S Kel, A Kemnitz, JW Kohane, IS Kolker, N Lancet, D Lee, E Li, WZ Lisitsa, A Llerena, A MacNealy-Koch, C Marshall, JC Masuzzo, P May, A Mias, G Monroe, M Montague, E Mooney, S Nesvizhskii, A Noronha, S Omenn, G Rajasimha, H Ramamoorthy, P Sheehan, J Smarr, L Smith, CV Smith, T Snyder, M Rapole, S Srivastava, S Stanberry, L Stewart, E Toppo, S Uetz, P Verheggen, K Voy, BH Warnich, L Wilhelm, SW Yandl, G AF Kolker, Eugene Ozdemir, Vural Martens, Lennart Hancock, William Anderson, Gordon Anderson, Nathaniel Aynacioglu, Sukru Baranova, Ancha Campagna, Shawn R. Chen, Rui Choiniere, John Dearth, Stephen P. Feng, Wu-Chun Ferguson, Lynnette Fox, Geoffrey Frishman, Dmitrij Grossman, Robert Heath, Allison Higdon, Roger Hutz, Mara H. Janko, Imre Jiang, Lihua Joshi, Sanjay Kel, Alexander Kemnitz, Joseph W. Kohane, Isaac S. Kolker, Natali Lancet, Doron Lee, Elaine Li, Weizhong Lisitsa, Andrey Llerena, Adrian MacNealy-Koch, Courtney Marshall, Jean-Claude Masuzzo, Paola May, Amanda Mias, George Monroe, Matthew Montague, Elizabeth Mooney, Sean Nesvizhskii, Alexey Noronha, Santosh Omenn, Gilbert Rajasimha, Harsha Ramamoorthy, Preveen Sheehan, Jerry Smarr, Larry Smith, Charles V. Smith, Todd Snyder, Michael Rapole, Srikanth Srivastava, Sanjeeva Stanberry, Larissa Stewart, Elizabeth Toppo, Stefano Uetz, Peter Verheggen, Kenneth Voy, Brynn H. Warnich, Louise Wilhelm, Steven W. Yandl, Gregory TI Toward More Transparent and Reproducible Omics Studies Through a Common Metadata Checklist and Data Publications SO OMICS-A JOURNAL OF INTEGRATIVE BIOLOGY LA English DT Editorial Material ID MINIMUM INFORMATION AB Biological processes are fundamentally driven by complex interactions between biomolecules. Integrated high-throughput omics studies enable multifaceted views of cells, organisms, or their communities. With the advent of new post-genomics technologies, omics studies are becoming increasingly prevalent; yet the full impact of these studies can only be realized through data harmonization, sharing, meta-analysis, and integrated research. These essential steps require consistent generation, capture, and distribution of metadata. To ensure transparency, facilitate data harmonization, and maximize reproducibility and usability of life sciences studies, we propose a simple common omics metadata checklist. The proposed checklist is built on the rich ontologies and standards already in use by the life sciences community. The checklist will serve as a common denominator to guide experimental design, capture important parameters, and be used as a standard format for stand-alone data publications. The omics metadata checklist and data publications will create efficient linkages between omics data and knowledge-based life sciences innovation and, importantly, allow for appropriate attribution to data generators and infrastructure science builders in the post-genomics era. We ask that the life sciences community test the proposed omics metadata checklist and data publications and provide feedback for their use and improvement. C1 [Kolker, Eugene; Anderson, Nathaniel; Choiniere, John; Higdon, Roger; MacNealy-Koch, Courtney; Montague, Elizabeth; Stanberry, Larissa; Stewart, Elizabeth; Yandl, Gregory] Seattle Childrens Res Inst, Bioinformat & High Throughput Anal Lab, Seattle, WA USA. [Kolker, Eugene; Higdon, Roger; Kolker, Natali; Montague, Elizabeth; Stanberry, Larissa] Seattle Childrens, Predict Analyt, Seattle, WA USA. [Kolker, Eugene; Ozdemir, Vural; Martens, Lennart; Hancock, William; Anderson, Gordon; Anderson, Nathaniel; Aynacioglu, Sukru; Baranova, Ancha; Campagna, Shawn R.; Chen, Rui; Choiniere, John; Dearth, Stephen P.; Feng, Wu-Chun; Ferguson, Lynnette; Fox, Geoffrey; Frishman, Dmitrij; Grossman, Robert; Heath, Allison; Higdon, Roger; Hutz, Mara H.; Janko, Imre; Jiang, Lihua; Joshi, Sanjay; Kel, Alexander; Kemnitz, Joseph W.; Kohane, Isaac S.; Kolker, Natali; Lancet, Doron; Lee, Elaine; Li, Weizhong; Lisitsa, Andrey; Llerena, Adrian; MacNealy-Koch, Courtney; Marshall, Jean-Claude; Masuzzo, Paola; May, Amanda; Mias, George; Monroe, Matthew; Montague, Elizabeth; Mooney, Sean; Nesvizhskii, Alexey; Noronha, Santosh; Omenn, Gilbert; Rajasimha, Harsha; Ramamoorthy, Preveen; Sheehan, Jerry; Smarr, Larry; Smith, Charles V.; Smith, Todd; Snyder, Michael; Rapole, Srikanth; Srivastava, Sanjeeva; Stanberry, Larissa; Stewart, Elizabeth; Toppo, Stefano; Uetz, Peter; Verheggen, Kenneth; Voy, Brynn H.; Warnich, Louise; Wilhelm, Steven W.; Yandl, Gregory] Data Enabled Life Sci Alliance DELSA Global, Seattle, WA USA. [Ozdemir, Vural] Gaziantep Univ, Off President, Gaziantep, Turkey. [Ozdemir, Vural] Univ Bulvari, Fac Commun, Kilis Yolu, Turkey. [Martens, Lennart; Masuzzo, Paola; Verheggen, Kenneth] VIB, Dept Med Prot Res, Ghent, Belgium. [Martens, Lennart; Masuzzo, Paola; Verheggen, Kenneth] Univ Ghent, Dept Biochem, B-9000 Ghent, Belgium. [Hancock, William] Northeastern Univ, Dept Chem, Boston, MA 02115 USA. [Anderson, Gordon] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. [Aynacioglu, Sukru] Gaziantep Univ, Dept Pharmacol, Gaziantep, Turkey. [Baranova, Ancha] George Mason Univ, Sch Syst Biol, Manassas, VA USA. [Campagna, Shawn R.; Dearth, Stephen P.; May, Amanda] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Chen, Rui; Jiang, Lihua; Mias, George; Snyder, Michael] Stanford Univ, Dept Genet, Stanford, CA 94305 USA. [Feng, Wu-Chun] Virginia Tech, Dept Comp Sci, Blacksburg, VA USA. [Feng, Wu-Chun] Virginia Tech, Dept Elect & Comp Engn, Blacksburg, VA USA. [Feng, Wu-Chun] Virginia Tech, SyNeRGy Lab, Blacksburg, VA USA. [Ferguson, Lynnette] Univ Auckland, Dept Nutr, Auckland Canc Soc Res Ctr, Auckland 1, New Zealand. [Fox, Geoffrey] Indiana Univ, Sch Informat & Comp, Bloomington, IN USA. [Frishman, Dmitrij] Tech Univ Munich, Wissenshaftzentrum Weihenstephan, Freising Weihenstephan, Germany. [Grossman, Robert; Heath, Allison] Univ Chicago, Inst Genom & Syst Biol, Chicago, IL 60637 USA. [Grossman, Robert] Univ Chicago, Dept Med, Chicago, IL 60637 USA. [Heath, Allison] Univ Chicago, Knapp Ctr Biomed Discovery, Chicago, IL 60637 USA. [Hutz, Mara H.] Univ Fed Rio Grande do Sul, Inst Biociencias, Dept Genet, BR-90049 Porto Alegre, RS, Brazil. [Janko, Imre; Lee, Elaine] Seattle Childrens Res Inst, High Throughput Anal Core, Seattle, WA USA. [Joshi, Sanjay] EMC, Hopkinton, MA USA. [Kel, Alexander] GeneXplain GmbH, Wolfenbuttel, Germany. [Kemnitz, Joseph W.] Univ Wisconsin, Dept Cell & Regenerat Biol, Madison, WI USA. [Kemnitz, Joseph W.] Univ Wisconsin, Wisconsin Natl Primate Res Ctr, Madison, WI USA. [Kohane, Isaac S.] Childrens Hosp, Boston, MA 02115 USA. [Kohane, Isaac S.] Harvard Univ, Sch Med, Boston, MA USA. [Kohane, Isaac S.] Countway Lib Med, HMS Ctr Biomed Informat, Boston, MA USA. [Lancet, Doron] Weizmann Inst Sci, Dept Mol Genet, Crown Human Genome Ctr, IL-76100 Rehovot, Israel. [Li, Weizhong] Univ Calif San Diego, Ctr Res Biol Syst, La Jolla, CA 92093 USA. [Lisitsa, Andrey] Russian Human Proteome Org RHUPO, Moscow, Russia. [Lisitsa, Andrey] Inst Biomed Chem, Moscow, Russia. [Llerena, Adrian] Extremadura Univ Hosp & Med Sch, Clin Res Ctr, Badajoz, Spain. [Marshall, Jean-Claude] Catholic Hlth Initiat, Ctr Translat Res, Towson, MD USA. [Monroe, Matthew] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Mooney, Sean] Buck Inst Res Aging, Novato, CA USA. [Nesvizhskii, Alexey] Univ Michigan, Dept Pathol, Ann Arbor, MI 48109 USA. [Nesvizhskii, Alexey] Univ Michigan, Ann Arbor, MI 48109 USA. [Noronha, Santosh] Indian Inst Technol, Dept Chem Engn, Mumbai 400076, Maharashtra, India. [Omenn, Gilbert] Univ Michigan, Ctr Computat Med & Bioinformat, Ann Arbor, MI 48109 USA. [Omenn, Gilbert] Univ Michigan, Dept Mol Med & Genet & Human Genet, Ann Arbor, MI 48109 USA. [Omenn, Gilbert] Univ Michigan, Dept Computat Med & Bioinformat, Ann Arbor, MI 48109 USA. [Omenn, Gilbert] Univ Michigan, Sch Publ Hlth, Ann Arbor, MI 48109 USA. [Rajasimha, Harsha] Jeeva Informat Solut LLC, Derwood, MD USA. [Ramamoorthy, Preveen] Natl Jewish Hlth, Mol Diagnost Dept, Denver, CO USA. [Sheehan, Jerry; Smarr, Larry] Univ Calif San Diego, Calif Inst Telecommun & Informat Technol, La Jolla, CA 92093 USA. [Smith, Charles V.] Seattle Childrens Res Inst, Ctr Dev Therapeut, Seattle, WA USA. [Smith, Todd] Digital World Biol, Seattle, WA USA. [Snyder, Michael] Stanford Univ, Stanford Ctr Genom & Personalized Med, Stanford, CA 94305 USA. [Rapole, Srikanth] Univ Pune, Natl Ctr Cell Sci, Prote Lab, Pune, Maharashtra, India. [Srivastava, Sanjeeva] Indian Inst Technol, Prote Lab, Mumbai 400076, Maharashtra, India. [Toppo, Stefano] Univ Padua, Dept Mol Med, Padua, Italy. [Uetz, Peter] Virginia Commonwealth Univ, CSBC, Richmond, VA USA. [Voy, Brynn H.] Univ Tennessee, Inst Agr, Dept Anim Sci, Knoxville, TN 37901 USA. [Warnich, Louise] Univ Stellenbosch, Fac AgriSci, Dept Genet, ZA-7600 Stellenbosch, South Africa. [Wilhelm, Steven W.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. RP Kolker, E (reprint author), Seattle Childrens Hosp, Seattle Childrens Res Inst, Bioinformat & High Throughput Anal Lab, 1900 Ninth Ave, Seattle, WA 98101 USA. EM eugene.kolker@seattlechildrens.org RI LLerena, Adrian/F-1542-2015; Uetz, Peter/A-7119-2012; Masuzzo, Paola/F-9808-2015; Nesvizhskii, Alexey/A-5410-2012; Wilhelm, Steven/B-8963-2008; OI Toppo, Stefano/0000-0002-0246-3119; LLerena, Adrian/0000-0002-5663-7081; Uetz, Peter/0000-0001-6194-4927; Masuzzo, Paola/0000-0003-3699-1195; Hutz, Mara/0000-0002-9146-1229; Nesvizhskii, Alexey/0000-0002-2806-7819; Wilhelm, Steven/0000-0001-6283-8077; Verheggen, Kenneth/0000-0001-8933-7037; Mias, George/0000-0002-9083-1216; Omenn, Gilbert S./0000-0002-8976-6074; Martens, Lennart/0000-0003-4277-658X; Dearth, Stephen/0000-0002-9026-8611 FU NHGRI NIH HHS [T32 HG000044, K99 HG007065]; NIDDK NIH HHS [U01DK089571, U01DK072473]; NLM NIH HHS [R01 LM009722] NR 32 TC 14 Z9 15 U1 0 U2 17 PU MARY ANN LIEBERT, INC PI NEW ROCHELLE PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA SN 1536-2310 EI 1557-8100 J9 OMICS JI OMICS PD JAN 1 PY 2014 VL 18 IS 1 BP 10 EP 14 DI 10.1089/omi.2013.0149 PG 5 WC Biotechnology & Applied Microbiology; Genetics & Heredity SC Biotechnology & Applied Microbiology; Genetics & Heredity GA AA4RZ UT WOS:000331085100002 PM 24456465 ER PT J AU Zhuravleva, M Friedrich, S Melcher, CL AF Zhuravleva, Mariya Friedrich, Stephan Melcher, Charles L. TI The europium oxidation state in CsSrI3:Eu scintillators measured by X-ray absorption spectroscopy SO OPTICAL MATERIALS LA English DT Article DE Scintillation; Oxidation state; X-ray absorption spectroscopy; Europium; Halides ID SPECTROMETER AB Divalent Eu is a common luminescence activator in inorganic scintillators due to its allowed 5d-4f transitions. Since Eu can exist in both divalent and trivalent states, but only luminescence from divalent Eu is suitable for scintillation applications, it is important to determine the potential presence of trivalent Eu in the crystal. We report measurements of Eu(II) and Eu(III) in the new CsSrI3:Eu scintillator using X-ray absorption spectroscopy. Single crystals of CsSr0.93Eu0.07I3 were grown from the melt via the Bridgman method using EuI2 powder as a source of divalent Eu activators. The X-ray absorption spectra on the Eu M-4 and M-5 edges were obtained at beamline 4.0.2 at the Advanced Light Source synchrotron. The results were compared to model samples of trivalent and divalent europium, which provided clear signatures of the two oxidation states. The measured electronic structure of Eu confirms predominant Eu(II) in both the EuI2 starting material and the CsSr0.93Eu0.07I3 scintillator crystals. However, a small presence of Eu(111) points to the partial oxidation of europium, especially at the sample surface. 2013 Elsevier B.V. All rights reserved. C1 [Zhuravleva, Mariya; Melcher, Charles L.] Univ Tennessee, Dept Mat Sci & Engn, Scintillat Mat Res Ctr, Knoxville, TN 37996 USA. [Friedrich, Stephan] Lawrence Livermore Natl Lab, Adv Detector Grp, Livermore, CA USA. RP Zhuravleva, M (reprint author), Univ Tennessee, 307 Ferris Hall,1508 Middle Dr, Knoxville, TN 37996 USA. EM mzhuravl@utk.edu RI Melcher, Charles/E-9818-2012; OI Melcher, Charles/0000-0002-4586-4764; Zhuravleva, Mariya/0000-0002-7809-5404 FU Siemens Medical Solutions USA, Inc.; National Science Foundation [ECCS-1139918]; US Department of Homeland Security, Domestic Nuclear Detection Office [2012-DN-077-ARI067-02]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX Support from Siemens Medical Solutions USA, Inc. Molecular Imaging is acknowledged. This work has also been supported by the National Science Foundation, under Grant # ECCS-1139918, and the US Department of Homeland Security, Domestic Nuclear Detection Office, under Grant # 2012-DN-077-ARI067-02. We thank Elke Arenholz for support at the ALS. Part of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The support does not constitute an express or implied endorsement on the part of the Government. NR 14 TC 4 Z9 4 U1 3 U2 13 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0925-3467 EI 1873-1252 J9 OPT MATER JI Opt. Mater. PD JAN PY 2014 VL 36 IS 3 BP 670 EP 674 DI 10.1016/j.optmat.2013.11.008 PG 5 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA 304NB UT WOS:000330752500017 ER PT J AU Palumbo, M Burton, B Silva, ACE Fultz, B Grabowski, B Grimvall, G Hallstedt, B Hellman, O Lindahl, B Schneider, A Turchi, PEA Xiong, W AF Palumbo, M. Burton, B. Costa e Silva, A. Fultz, B. Grabowski, B. Grimvall, G. Hallstedt, B. Hellman, O. Lindahl, B. Schneider, A. Turchi, P. E. A. Xiong, W. TI Thermodynamic modelling of crystalline unary phases SO PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS LA English DT Article DE CALPHAD; crystalline phases; first-principles; thermodynamics ID FUNCTIONAL PERTURBATION-THEORY; METALLIC ELEMENTS; LATTICE-DYNAMICS; STATE; ALUMINUM; VERSION; GIBBS2; SYSTEM; FCC; BCC AB Progress in materials science through thermodynamic modelling may rest crucially on access to a database, such as that developed by Scientific Group Thermodata Europe (SGTE) around 1990. It gives the Gibbs energy G(T) of the elements in the form of series as a function of temperature, i.e. essentially a curve fitting to experimental data. In the light of progress in theoretical understanding and first-principles calculation methods, the possibility for an improved database description of the thermodynamics of the elements has become evident. It is the purpose of this paper to provide a framework for such work. Lattice vibrations, which usually give the major contribution to G(T), are treated in some detail with a discussion of neutron scattering studies of anharmonicity in aluminium, first-principles calculations including ab initio molecular dynamics (AIMD), and the strength and weakness of analytic model representations of data. Similarly, electronic contributions to G(T) are treated on the basis of the density of states N(E) for metals, with emphasis on effects at high T. Further, we consider G(T) below 300K, which is not covered by SGTE. Other parts in the paper discuss metastable and dynamically unstable lattices, G(T) in the region of superheated solids and the requirement on a database in the calculation of phase diagrams. (C) 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim C1 [Palumbo, M.] Ruhr Univ Bochum, ICAMS, Bochum, Germany. [Burton, B.] NIST, Gaithersburg, MD 20899 USA. [Costa e Silva, A.] EEIMVR UFF, Volta Redonda, RJ, Brazil. [Fultz, B.] CALTECH, Dept Appl Phys & Mat Sci, Pasadena, CA 91125 USA. [Grabowski, B.] Max Planck Inst Eisenforsch GmbH, D-40074 Dusseldorf, Germany. [Grimvall, G.] KTH Royal Inst Technol, AlbaNova Univ Ctr, Stockholm, Sweden. [Hallstedt, B.] Rhein Westfal TH Aachen, IWM, Aachen, Germany. [Hellman, O.] Linkoping Univ, Dept Phys Chem & Biol, Linkoping, Sweden. [Lindahl, B.] KTH Royal Inst Technol, Stockholm, Sweden. [Schneider, A.] Vallourec Deutschland GmbH, Vallourec Res Ctr Germany, Dusseldorf, Germany. [Turchi, P. E. A.] Lawrence Livermore Natl Lab, Dept C&MS, Livermore, CA USA. [Xiong, W.] Univ Wisconsin, Dept Mat Sci & Engn, Madison, WI 53706 USA. RP Palumbo, M (reprint author), Ruhr Univ Bochum, ICAMS, Univ Str 150, Bochum, Germany. EM mauro.palumbo@rub.de RI Grabowski, Blazej/D-8430-2012; Hallstedt, Bengt/J-1639-2014; Xiong, Wei/A-4940-2011; Costa e Silva, Andre /L-5134-2016; OI Grabowski, Blazej/0000-0003-4281-5665; Hallstedt, Bengt/0000-0001-5959-7030; Xiong, Wei/0000-0002-3825-1679; Costa e Silva, Andre /0000-0002-0513-8338; Lindahl, Bonnie/0000-0001-9010-525X FU ThyssenKrupp AG; Bayer MaterialScience AG; Salzgitter Mannesmann Forschung GmbH; Robert Bosch GmbH; Benteler Stahl/Rohr GmbH; Bayer Technology Services GmbH; state of North-Rhine Westphalia; European Commission; Deutsche Forschungsgemeinschaft (DFG) through projects C6 of the collaborative research center [SFB/TR 103]; Deutsche Forschungsgemeinschaft (DFG) [PAK 461 (HA 5382/3-2)]; U.S. DOE BES [DE-FG02-03ER46055] FX We are grateful to all participants of the Ringberg workshop 2013 for discussions, particularly B. Sundman and S. G. Fries. We also thank F. Kormann for providing some of the first-principles results reported in this work. M.P. acknowledges financial support through ThyssenKrupp AG, Bayer MaterialScience AG, Salzgitter Mannesmann Forschung GmbH, Robert Bosch GmbH, Benteler Stahl/Rohr GmbH, Bayer Technology Services GmbH, the state of North-Rhine Westphalia, the European Commission in the framework of the ERDF and the Deutsche Forschungsgemeinschaft (DFG) through projects C6 of the collaborative research center SFB/TR 103. B.H. acknowledges financial support from Deutsche Forschungsgemeinschaft (DFG) through the bundled project PAK 461 (HA 5382/3-2). B.F. acknowledges financial support from the U.S. DOE BES under contract DE-FG02-03ER46055. NR 53 TC 18 Z9 18 U1 1 U2 38 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 0370-1972 EI 1521-3951 J9 PHYS STATUS SOLIDI B JI Phys. Status Solidi B-Basic Solid State Phys. PD JAN PY 2014 VL 251 IS 1 BP 14 EP 32 DI 10.1002/pssb.201350133 PG 19 WC Physics, Condensed Matter SC Physics GA AA0KS UT WOS:000330784600003 ER PT J AU Isaac, GA Joe, PI Mailhot, J Bailey, M Belair, S Boudala, FS Brugman, M Campos, E Carpenter, RL Crawford, RW Cober, SG Denis, B Doyle, C Reeves, HD Gultepe, I Haiden, T Heckman, I Huang, LX Milbrandt, JA Mo, R Rasmussen, RM Smith, T Stewart, RE Wang, D Wilson, LJ AF Isaac, G. A. Joe, P. I. Mailhot, J. Bailey, M. Belair, S. Boudala, F. S. Brugman, M. Campos, E. Carpenter, R. L., Jr. Crawford, R. W. Cober, S. G. Denis, B. Doyle, C. Reeves, H. D. Gultepe, I. Haiden, T. Heckman, I. Huang, L. X. Milbrandt, J. A. Mo, R. Rasmussen, R. M. Smith, T. Stewart, R. E. Wang, D. Wilson, L. J. TI Science of Nowcasting Olympic Weather for Vancouver 2010 (SNOW-V10): a World Weather Research Programme Project SO PURE AND APPLIED GEOPHYSICS LA English DT Article DE Nowcast; olympic; snow; mountain; weather; forecast ID FORECAST DEMONSTRATION PROJECT; PRECIPITATION; SYSTEM; SYDNEY-2000; ASSIMILATION; VERIFICATION; SUPPORT; GAMES; NWP; MAP AB A World Weather Research Programme (WWRP) project entitled the Science of Nowcasting Olympic Weather for Vancouver 2010 (SNOW-V10) was developed to be associated with the Vancouver 2010 Olympic and Paralympic Winter Games conducted between 12 February and 21 March 2010. The SNOW-V10 international team augmented the instrumentation associated with the Winter Games and several new numerical weather forecasting and nowcasting models were added. Both the additional observational and model data were available to the forecasters in real time. This was an excellent opportunity to demonstrate existing capability in nowcasting and to develop better techniques for short term (0-6 h) nowcasts of winter weather in complex terrain. Better techniques to forecast visibility, low cloud, wind gusts, precipitation rate and type were evaluated. The weather during the games was exceptionally variable with many periods of low visibility, low ceilings and precipitation in the form of both snow and rain. The data collected should improve our understanding of many physical phenomena such as the diabatic effects due to melting snow, wind flow around and over terrain, diurnal flow reversal in valleys associated with daytime heating, and precipitation reductions and increases due to local terrain. Many studies related to these phenomena are described in the Special Issue on SNOW-V10 for which this paper was written. Numerical weather prediction and nowcast models have been evaluated against the unique observational data set now available. It is anticipated that the data set and the knowledge learned as a result of SNOW-V10 will become a resource for other World Meteorological Organization member states who are interested in improving forecasts of winter weather. C1 [Isaac, G. A.; Joe, P. I.; Bailey, M.; Boudala, F. S.; Crawford, R. W.; Cober, S. G.; Gultepe, I.; Heckman, I.; Huang, L. X.] Environm Canada, Cloud Phys & Severe Weather Res Sect, Toronto, ON M3H 5T4, Canada. [Mailhot, J.; Belair, S.; Denis, B.; Milbrandt, J. A.; Wilson, L. J.] Environm Canada, Atmospher Numer Predict Res, Dorval, PQ, Canada. [Brugman, M.; Doyle, C.; Mo, R.; Smith, T.] Environm Canada, Meteorol Serv Canada, Vancouver, BC, Canada. [Campos, E.] Argonne Natl Lab, Argonne, IL 60439 USA. [Carpenter, R. L., Jr.] Weather Decis Technol, Norman, OK USA. [Reeves, H. D.] Univ Oklahoma, NOAA OAR Natl Severe Storms Lab, Norman, OK 73019 USA. [Reeves, H. D.] Univ Oklahoma, Cooperat Inst Mesoscale Meteorol Studies, Norman, OK 73019 USA. [Haiden, T.] Cent Inst Meteorol & Geodynam ZAMG, Vienna, Austria. [Rasmussen, R. M.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [Stewart, R. E.] Univ Manitoba, Dept Geog & Environm, Winnipeg, MB, Canada. [Wang, D.] Chinese Acad Meteorol Sci, Beijing, Peoples R China. RP Isaac, GA (reprint author), Environm Canada, Cloud Phys & Severe Weather Res Sect, 4905 Dufferin St, Toronto, ON M3H 5T4, Canada. EM george.isaac@ec.gc.ca RI Campos, Edwin/A-5601-2008 OI Campos, Edwin/0000-0003-3766-7485 FU World Weather Research Programme (WWRP) of the World Meteorological Organization (WMO); Natural Sciences and Engineering Research Council of Canada FX The authors wish to thank the support of the World Weather Research Programme (WWRP) of the World Meteorological Organization (WMO) and specifically the Nowcasting Working Group of WWRP. This project would not have been conducted without the support of Al Wallace and Gilbert Brunet of Environment Canada. Many staff at the Pacific Storm Prediction Centre and at the Canadian Meteorological Centre also provided support. Walter Dabberdt, Herb Winston and George Frederick of Vaisala provided valuable advice, partial funding of a Visiting Fellow, and participated in our planning meetings. Doug Forseth and Doug Mcfarlane of Whistler-Blackcomb Mountain provided key support without which the installations could not have proceeded smoothly. Anton Horvath and Jan Davies, snow avalanche forecasters at Whistler-Blackcomb, provided on-site support and valuable advice about the weather on Whistler. Bill Scott, George Davies, Frank Mirecki, Drew Pawley and Patricia Wong installed, maintained and supported the Pacific Region installations. Robert Reed, Michael Harwood, Steve Bacic, Ron Ruff, Karen Haynes and Ka Sung technically supported the SNOW-V10 installations. Ron Stewart was supported by the Natural Sciences and Engineering Research Council of Canada. The authors would like to thank two anonymous reviews for their helpful comments. NR 46 TC 10 Z9 10 U1 0 U2 4 PU SPRINGER BASEL AG PI BASEL PA PICASSOPLATZ 4, BASEL, 4052, SWITZERLAND SN 0033-4553 EI 1420-9136 J9 PURE APPL GEOPHYS JI Pure Appl. Geophys. PD JAN PY 2014 VL 171 IS 1-2 BP 1 EP 24 DI 10.1007/s00024-012-0579-0 PG 24 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 302QL UT WOS:000330619900001 ER PT J AU Joe, P Scott, B Doyle, C Isaac, G Gultepe, I Forsyth, D Cober, S Campos, E Heckman, I Donaldson, N Hudak, D Rasmussen, R Kucera, P Stewart, R Theriault, JM Fisico, T Rasmussen, KL Carmichael, H Laplante, A Bailey, M Boudala, F AF Joe, Paul Scott, Bill Doyle, Chris Isaac, George Gultepe, Ismail Forsyth, Douglas Cober, Stewart Campos, Edwin Heckman, Ivan Donaldson, Norman Hudak, David Rasmussen, Roy Kucera, Paul Stewart, Ron Theriault, Julie M. Fisico, Teresa Rasmussen, Kristen L. Carmichael, Hannah Laplante, Alex Bailey, Monika Boudala, Faisal TI The Monitoring Network of the Vancouver 2010 Olympics SO PURE AND APPLIED GEOPHYSICS LA English DT Article ID PARALYMPIC GAMES; OROGRAPHIC PRECIPITATION; WEATHER SUPPORT; WINTER; SYSTEM; PROFILER; PROGRAM; PROJECT; RADARS; SIZE AB An innovative monitoring network was implemented to support the operational and science programs for the Vancouver 2010 Winter Olympics. It consisted of in situ weather stations on custom-designed platforms. The sensors included an HMP45C for temperature, humidity and pressure, a tipping bucket rain gauge, an acoustic snow depth sensor, a Pluvio 1 precipitation gauge and an anemometer placed at gauge height and at 10 m height. Modifications to commercial automated precipitation gauges were necessary for the heavy snowfall conditions. Advanced or emerging technologies were deployed to support scientific and nowcasting studies into precipitation intensity, typing, visibility and wind. The sensors included an FD12P visibility and precipitation sensor, a precipitation occurrence sensing system (POSS) present weather sensor, a Hotplate precipitation sensor and a Parsivel disdrometer. Data were collected at 1 min sampling intervals. A Doppler weather radar was deployed in a valley location and provided critical detailed low-level data. An X-band dual-polarized radar was deployed by the National Oceanic and Atmospheric Administration to monitor Vancouver and Cypress Mountain. Three remote sensing stations for vertical profiling were established. At the base of Whistler Mountain, a micro-rain radar, a 22-channel radiometer, a ceilometer, a Parsivel and a POSS were installed. At the base of Cypress Mountain, a micro-rain radar, a ceilometer, a low cost rain sensor (LCR by ATTEX) and a POSS were installed. At Squamish, a wind profiler and a POSS were installed. Weather sensors were mounted on the Whistler Village Gondola and on the Peak to Peak gondola. Sites were established along the Whistler Mountain slope and at other key locations. The combination of sites and instruments formed a comprehensive network to provide observations appropriate for nowcasting in winter complex terrain and investigate precipitation, visibility and wind processes. The contribution provides a detailed description of the network, their sensors, the innovations and some examples. C1 [Joe, Paul; Scott, Bill; Doyle, Chris; Isaac, George; Gultepe, Ismail; Cober, Stewart; Heckman, Ivan; Donaldson, Norman; Hudak, David; Bailey, Monika; Boudala, Faisal] Environm Canada, Toronto, ON M3H 5T4, Canada. [Forsyth, Douglas] NOAA, Natl Severe Storms Lab, Norman, OK 73069 USA. [Campos, Edwin] Argonne Natl Lab, Chicago, IL USA. [Rasmussen, Roy; Kucera, Paul] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [Stewart, Ron; Fisico, Teresa] Univ Manitoba, Winnipeg, MB, Canada. [Theriault, Julie M.] Univ Quebec, Montreal, PQ H3C 3P8, Canada. [Carmichael, Hannah; Laplante, Alex] McGill Univ, Montreal, PQ, Canada. [Rasmussen, Kristen L.] Univ Washington, Seattle, WA USA. RP Joe, P (reprint author), Environm Canada, 4905 Dufferin St, Toronto, ON M3H 5T4, Canada. EM paul.joe@ec.gc.ca RI Rasmussen, Kristen/J-6421-2014; Campos, Edwin/A-5601-2008 OI Rasmussen, Kristen/0000-0003-1321-0974; Campos, Edwin/0000-0003-3766-7485 FU Canadian Space Agency; National Science and Engineering Research Council FX The project could not be successfully accomplished without the contribution and the professionalism of many people who contributed to the project beyond their normal roles. Al Wallace was the overall lead for the Olympic Project and provided substantial support for data sharing and collaboration between operations and science. In addition to many of the authors, Drew Pawley and George Davies of MSC PYR installed, maintained and supported the OAN stations with a number of others helping to make the OAN a success. The Whistler radar and Squamish Wind Profiler projects were led by Frank Mirecki and staff, with significant support from Ron Ruff and Christine Best. The upper air program was organized and led by Bruce Lohnes and staff especially Jack Bowling. A special acknowledgement goes to the Department of National Defense for their operation of an additional radiosonde at Comox during The Games. Robert Reed and Michael Harwood and Steve Bacic supported the V10-SCIENCE installations. Drew Pawley and Steve Bacic deserve mention for solving and re-programming the data loggers to record and transmit the minutely data from the OAN sites. Juniper Buller provided on-site support and maintenance. Monika Bailey, Elizabeth Gow and Karen Haynes provided on-site logistical support. Ka Sung provided data acquisition support. Anne-Marie Macdonald made data available from the Peak site. Rodica Nitu graciously provided a Parsivel and POSS for both the Beijing and Vancouver Olympic projects. Michael Virdi, Lorrie Stedel and Kaveh Afshar provided considerable support for the radar processing software. Search And Rescue New Initiative Funding (SAR-NIF) provided additional support for the RND site led by I. Gultepe to study fog and low visibility conditions at cold temperatures as a part of FRAM (Fog Remote Sensing and Modeling) project. Ric Adams, Valery Melinkov, David Prignitz, Heather Reeves, Alexander Rhyzkov, Terry Schurr, Bob Staples, Dusan Zrnic, and David Warde of NSSL manned the NO-XP radar. Arkadi Koldaev of the Central Aerological Observatory (Russia) provided the LCR sensor. Tatiana Bablova of Institute of Radar Meteorology (St. Petersburg) coined the phrase GOMDAR (Gondola Meteorological Data and Acquisition Relay). The on-site snow micro-photography activity was partially supported by the SNOWSAT project of the Canadian Space Agency as part of the Atmospheric Processes of Climate Change Program to determine the requirements and specification for a space borne snow radar. Funding for Hannah Carmichael, Alex Laplante, Teresa Fisico and Ron Stewart was provided by National Science and Engineering Research Council. Walter Dabberdt, Herb Winston and George Frederick of Vaisala provided valuable advice on instrumentation and site selection for the wind profiler. Randolph Ware and Nico Cimini provided several innovative suggestions on best use and processing of the radiometer. Doug Forseth and Doug Mcfarlane of Whistler-Blackcomb Mountain provided key support without which the installations could not proceed relatively smoothly. Anton Horvath and Jan Davies, snow avalanche forecasters at Whistler-Blackcomb, provided on-site support and valuable advice about the weather on Whistler. The mid-mountain cloud that originated at Raven's Nest (VOL) was named after Harvey Fellowes of Whistler. Harvey lived at Raven's Nest for many years, was a World Cup ski race official and worked for Whistler-Blackcomb.; He shared his considerable knowledge of the weather and provided considerable insight on "Harvey's Cloud" that contributed to the design considerations of the science component of V10 monitoring network. His anecdotal description of Harvey's cloud proved to match the scientific studies and observations. NR 44 TC 9 Z9 9 U1 2 U2 9 PU SPRINGER BASEL AG PI BASEL PA PICASSOPLATZ 4, BASEL, 4052, SWITZERLAND SN 0033-4553 EI 1420-9136 J9 PURE APPL GEOPHYS JI Pure Appl. Geophys. PD JAN PY 2014 VL 171 IS 1-2 BP 25 EP 58 DI 10.1007/s00024-012-0588-z PG 34 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 302QL UT WOS:000330619900002 ER PT J AU Ahmad, M Vandegrift, G Cristini, P AF Ahmad, Mushtaq Vandegrift, George Cristini, Pablo TI Molybdenum-99 (Mo-99): Past, Present, and Future SO SCIENCE AND TECHNOLOGY OF NUCLEAR INSTALLATIONS LA English DT Editorial Material C1 [Ahmad, Mushtaq] Pakistan Inst Nucl Sci & Technol, Isotope Prod Div, Islamabad 45650, Pakistan. [Vandegrift, George] Argonne Natl Lab, Argonne, IL 60439 USA. [Cristini, Pablo] Natl Commiss Atom Energy, Ezeiza Atom Ctr, Buenos Aires, DF, Argentina. RP Ahmad, M (reprint author), Pakistan Inst Nucl Sci & Technol, Isotope Prod Div, Islamabad 45650, Pakistan. EM amushtaq1@hotmail.com NR 0 TC 0 Z9 0 U1 1 U2 5 PU HINDAWI PUBLISHING CORPORATION PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1687-6075 EI 1687-6083 J9 SCI TECHNOL NUCL INS JI Sci. Technol. Nucl. Install. PY 2014 AR 839369 DI 10.1155/2014/839369 PG 3 WC Nuclear Science & Technology SC Nuclear Science & Technology GA AA2QL UT WOS:000330939000001 ER PT J AU Paydar, OH Paredes, CN Hwang, Y Paz, J Shah, NB Candler, RN AF Paydar, O. H. Paredes, C. N. Hwang, Y. Paz, J. Shah, N. B. Candler, R. N. TI Characterization of 3D-printed microfluidic chip interconnects with integrated O-rings SO SENSORS AND ACTUATORS A-PHYSICAL LA English DT Article DE 3D-printing; Microfluidics; Interconnects; Packaging; Polydimethylsiloxane (PDMS); Customizable ID SYSTEMS; DEVICES AB Lab-on-a-chip (LOC) devices have enabled significant advancements in medical, biological, and chemical analysis. However, widespread adoption of these devices in, clinical settings and academic environments has been impeded by a lack of a reliable, adaptable, and easy-to-use packaging technology. In this work, we introduce a rapid, prototyped modular microfluidic interconnect that addresses these challenges of the, world-to-chip interface. The interconnect, a flexible polymer gasket co-printed with, rigid clamps, eliminates adhesives and additional assembly by direct multi-material 3D, printing from a computer-aided design model. The device represents the first, application of multi-material 3D printing to microfluidic interconnects, and it can be, rapidly re-designed and printed, and has demonstrated the ability to withstand, pressures exceeding 400 kPa. (C) 2013 Elsevier B.V. All rights reserved. C1 [Paydar, O. H.] Univ Calif Los Angeles, Biomed Engn Interdept Program, Los Angeles, CA 90095 USA. [Paredes, C. N.; Hwang, Y.; Paz, J.; Shah, N. B.; Candler, R. N.] Univ Calif Los Angeles, Dept Elect Engn, Los Angeles, CA 90095 USA. [Paz, J.] Sandia Natl Labs, Livermore, CA 94550 USA. [Candler, R. N.] Calif NanoSyst Inst CNSI, Los Angeles, CA 90095 USA. RP Paydar, OH (reprint author), Univ Calif Los Angeles, Biomed Engn Interdept Program, 420 Westwood Plaza, Los Angeles, CA 90095 USA. EM omeed.paydar@ucla.edu FU BRIGE program of the National Science Foundation [0926228] FX We want to thank Klint Rose, Sumita Pennathur, and Dino Di Carlo for helpful discussions. This work was supported by the BRIGE program of the National Science Foundation under award #0926228. NR 17 TC 26 Z9 26 U1 8 U2 89 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0924-4247 J9 SENSOR ACTUAT A-PHYS JI Sens. Actuator A-Phys. PD JAN 1 PY 2014 VL 205 BP 199 EP 203 DI 10.1016/j.sna.2013.11.005 PG 5 WC Engineering, Electrical & Electronic; Instruments & Instrumentation SC Engineering; Instruments & Instrumentation GA 304LD UT WOS:000330747500027 ER PT J AU Galambos, P Lantz, J Crenshaw, T Nishida, E Burnett, D AF Galambos, Paul Lantz, Jeff Crenshaw, Tom Nishida, Eric Burnett, Damon TI A silicon force sensor for large magnitude impact loads SO SENSORS AND ACTUATORS A-PHYSICAL LA English DT Article DE MEMS; High; Bandwidth; Embedded; Shock sensor AB We present a novel force sensor to measure large forces over a wide bandwidth (from static loads to 100's of kHz) for use as a shock sensor in challenging environments. The sensor is configured as a washer with embedded MEMS (Microelectromechanical Systems) piezo-resistive doped polysilicon sensing elements. The silicon sensing elements utilize photolithographically patterned strain gages on deforming sense plates to provide a high sensitivity linear response (1-10 mV/1000 lbf, 0.2-2 mV/kN) to input loads of up to 10,000 lbf (45,000 N). Higher loads are achievable by implementing relatively simple design changes, for instance a thicker or smaller diameter sense plate. Very small silicon sensor elements (as small as 10-100 mu m in diameter) allow multiple sensors to be embedded in the washer to provide redundant load measurement and the determination of load direction. Readily available engineering materials FR4 (epoxy circuit board), copper, Kapton (polyimide), and steel are used to package the silicon sensor die in a sandwich that protects the brittle silicon allowing it to survive high magnitude impact loads. The design procedures presented allow the sensor designer to control the stress level at the silicon sensor die and therefore the effective load range of the sensor, while maintaining a high signal to noise ratio (>100:1). (C) 2013 Elsevier B.V. All rights reserved. C1 [Galambos, Paul; Lantz, Jeff; Crenshaw, Tom; Nishida, Eric; Burnett, Damon] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Galambos, P (reprint author), Sandia Natl Labs, 1515 Eubank SE,MS1080, Albuquerque, NM 87123 USA. EM pcgalam@sandia.gov NR 10 TC 0 Z9 0 U1 3 U2 11 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0924-4247 J9 SENSOR ACTUAT A-PHYS JI Sens. Actuator A-Phys. PD JAN 1 PY 2014 VL 205 BP 224 EP 234 DI 10.1016/j.sna.2013.10.015 PG 11 WC Engineering, Electrical & Electronic; Instruments & Instrumentation SC Engineering; Instruments & Instrumentation GA 304LD UT WOS:000330747500031 ER PT J AU DasGupta, S Baca, AG Cich, MJ AF DasGupta, Sandeepan Baca, Albert G. Cich, Michael J. TI Computational analysis of breakdown voltage enhancement for AlGaN/GaN HEMTs through optimal pairing of deep level impurity density and contact design SO SOLID-STATE ELECTRONICS LA English DT Article DE AlGaN/GaN; High electron mobility transistors; Power electronics ID FIELD-EFFECT TRANSISTORS; GAN DHFETS; DOPED GAN; POWER; DEVICES; SI; MECHANISMS; CONVERTER; EPITAXY; LEAKAGE AB Simulations are used to explore the possibility of achieving breakdown voltage scaling using deep acceptors in the buffer for AlGaN/GaN HEMTs. The existence of an optimal range of deep level acceptor density (10(17) cm(-3)), for which the electric field shows the most uniform distribution over the entire L-gd is demonstrated. The peak electric field can be capped off at a certain value, which can be engineered using deep level defects to be less than the critical electric field for GaN or the critical field for punch-through, whichever is lower. Following the saturation in peak electric field, the additional applied voltage spreads across the device access region. Thus, precise control of defect incorporation in the GaN buffer is shown to be a key factor in achieving high breakdown voltage HEMTs with improved unipolar figure of merit. A novel scheme for the source and drain contacts, using shallow mesa etch and partial mesa sidewall oxidation to increase the allowed range of variation in optimal acceptor density to achieve uniform electric field distribution is presented. (C) 2013 Elsevier Ltd. All rights reserved. C1 [DasGupta, Sandeepan; Baca, Albert G.] Sandia Natl Labs, Albuquerque, NM 87102 USA. [Cich, Michael J.] SORAA, Fremont, CA 94555 USA. RP DasGupta, S (reprint author), Sandia Natl Labs, Albuquerque, NM 87102 USA. EM sandeepan.dasgupta@gmail.com FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC0494AL85000]; Laboratory Directed Research and Development (LDRD) program 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-AC0494AL85000. This work was performed under funding from the Laboratory Directed Research and Development (LDRD) program. NR 28 TC 2 Z9 2 U1 4 U2 20 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-1101 EI 1879-2405 J9 SOLID STATE ELECTRON JI Solid-State Electron. PD JAN PY 2014 VL 91 BP 59 EP 66 DI 10.1016/j.sse.2013.09.011 PG 8 WC Engineering, Electrical & Electronic; Physics, Applied; Physics, Condensed Matter SC Engineering; Physics GA AA5MX UT WOS:000331144800010 ER PT J AU Scheinker, A Krstic, M AF Scheinker, Alexander Krstic, Miroslav TI Extremum seeking with bounded update rates SO SYSTEMS & CONTROL LETTERS LA English DT Article DE Adaptive control; Extremum seeking; Autonomous agents; Distributed optimization ID STABILITY; SYSTEMS; FEEDBACK AB In this work, we present a form of extremum seeking (ES) in which the unknown function being minimized enters the system's dynamics as the argument of a cosine or sine term, thereby guaranteeing known bounds on update rates and control efforts. We present general n-dimensional optimization and stabilization results as well as 2D vehicle control, with bounded velocity and control efforts. For application to autonomous vehicles, tracking a source in a GPS denied environment with unknown orientation, this ES approach allows for smooth heading angle actuation, with constant velocity, and in application to a unicycle-type vehicle results in control ability as if the vehicle is fully actuated. Our stability analysis is made possible by the classic results of Kurzweil, Jarnik, Sussmann, and Liu, regarding systems with highly oscillatory terms. In our stability analysis, we combine the averaging results with a semiglobal practical stability result under small parametric perturbations developed by Moreau and Aeyels. Published by Elsevier B.V. C1 [Scheinker, Alexander] Los Alamos Natl Lab, RF Control Grp, Los Alamos, NM 87545 USA. [Krstic, Miroslav] Univ Calif San Diego, Dept Mech & Aerosp Engn, La Jolla, CA 92093 USA. RP Scheinker, A (reprint author), Los Alamos Natl Lab, RF Control Grp, Los Alamos, NM 87545 USA. EM alexscheinker@gmail.com; krstic@ucsd.edu FU Los Alamos National Laboratory; UCSD FX This research was supported by Los Alamos National Laboratory and UCSD. NR 30 TC 8 Z9 8 U1 0 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-6911 EI 1872-7956 J9 SYST CONTROL LETT JI Syst. Control Lett. PD JAN PY 2014 VL 63 BP 25 EP 31 DI 10.1016/j.sysconle.2013.10.004 PG 7 WC Automation & Control Systems; Operations Research & Management Science SC Automation & Control Systems; Operations Research & Management Science GA AA2IN UT WOS:000330918400003 ER PT J AU Fung, SY Sofiyev, V Schneiderman, J Hirschfeld, AF Victor, RE Woods, K Piotrowski, JS Deshpande, R Li, SC de Voogd, NJ Myers, CL Boone, C Andersen, RJ Turvey, SE AF Fung, Shan-Yu Sofiyev, Vladimir Schneiderman, Julia Hirschfeld, Aaron F. Victor, Rachel E. Woods, Kate Piotrowski, Jeff S. Deshpande, Raamesh Li, Sheena C. de Voogd, Nicole J. Myers, Chad L. Boone, Charlie Andersen, Raymond J. Turvey, Stuart E. TI Unbiased Screening of Marine Sponge Extracts for Antiinflammatory Agents Combined with Chemical Genomics Identifies Girolline as an Inhibitor of Protein Synthesis SO ACS CHEMICAL BIOLOGY LA English DT Article ID TOLL-LIKE RECEPTORS; PATTERN-RECOGNITION RECEPTORS; NF-KAPPA-B; INNATE IMMUNE-RESPONSE; PROSTATE-CANCER CELLS; FIBROSIS LUNG-DISEASE; CYSTIC-FIBROSIS; INFLAMMATORY DISEASES; COMPOUND GIRODAZOLE; BIOACTIVE COMPOUNDS AB Toll-like receptors (TLRs) play a critical role in innate immunity, but activation of TLR signaling pathways is also associated with many harmful inflammatory diseases. Identification of novel anti-inflammatory molecules targeting TLR signaling pathways is central to the development of new treatment approaches for acute and chronic inflammation. We performed high-throughput screening from crude marine sponge extracts on TLR5. signaling and identified girolline. We demonstrated that girolline inhibits signaling through both MyD88-dependent and -independent. TLRs (i.e., TLR2, 3, 4, 5, and 7) and reduces cytokine (IL-6 and IL-8) production in human peripheral blood mononuclear cells and macrophages. Using a chemical genomics approach, we identified Elongation Factor 2 as the molecular target of girolline, which inhibits protein synthesis at the elongation step. Together these data identify the sponge natural product girolline as a potential anti-inflammatory agent acting through inhibition of protein synthesis. C1 [Fung, Shan-Yu; Schneiderman, Julia; Hirschfeld, Aaron F.; Victor, Rachel E.; Turvey, Stuart E.] Univ British Columbia, Dept Pediat, Vancouver, BC V5Z 4H4, Canada. [Fung, Shan-Yu; Schneiderman, Julia; Hirschfeld, Aaron F.; Victor, Rachel E.; Turvey, Stuart E.] Univ British Columbia, Child & Family Res Inst, Vancouver, BC V5Z 4H4, Canada. [Sofiyev, Vladimir; Woods, Kate; Andersen, Raymond J.] Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, Canada. [de Voogd, Nicole J.] Netherlands Ctr Biodivers Nat, NL-2300 RA Leiden, Netherlands. [Piotrowski, Jeff S.] Univ Wisconsin, Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. [Deshpande, Raamesh; Myers, Chad L.] Univ Minnesota Twin Cities, Dept Comp Sci & Engn, Minneapolis, MN 55455 USA. [Li, Sheena C.; Boone, Charlie] Univ Toronto, Terrence Donnelly Ctr Cellular & Biomol Res, Dept Mol Genet, Toronto, ON M5S 3E1, Canada. RP Turvey, SE (reprint author), Univ British Columbia, Dept Pediat, Vancouver, BC V5Z 4H4, Canada. EM sturvey@cw.bc.ca RI Fung, Shan-Yu/E-3477-2014; de Voogd, Nicole/I-9280-2012; OI Fung, Shan-Yu/0000-0002-4547-8740; de Voogd, Nicole/0000-0002-7985-5604; Turvey, Stuart/0000-0003-1599-1065 FU Cystic Fibrosis Canada; Canadian Institutes of Health Research (CIHR); Natural Sciences and Engineering Research Council of Canada (NSERC); Bertram Hoffmeister Child & Family Research Institute (CFRI) Postdoctoral Award; Clinical Research Scholar Award from the Michael Smith Foundation for Health Research; Aubrey J. Tingle Professorship in Pediatric Immunology; Canadian Institutes of Health Research [CIHR MOP-57830]; National Institutes of Health [1R01HG005084-01A1, 1R01GM104975-01]; National Science Foundation [DBI 0953881]; CIFAR Genetic Networks Program FX This work was financially supported by Cystic Fibrosis Canada (SET), the Canadian Institutes of Health Research (CIHR: SET), and the Natural Sciences and Engineering Research Council of Canada (NSERC: R.J.A. and S.E.T.). S.-Y.F. was supported by Bertram Hoffmeister Child & Family Research Institute (CFRI) Postdoctoral Award. S.E.T. was supported by a Clinical Research Scholar Award from the Michael Smith Foundation for Health Research and the Aubrey J. Tingle Professorship in Pediatric Immunology. J.S.P., S.C.L., and C.B. were supported by the Canadian Institutes of Health Research (CIHR MOP-57830).C.L.M. and RD. are partially supported by grants from the National Institutes of Health (1R01HG005084-01A1, 1R01GM104975-01) and a grant from the National Science Foundation (DBI 0953881). C.L.M. and C.B. are also supported by the CIFAR Genetic Networks Program. The authors would like to thank L. Sly, A. Tang, N. Marr, H. Yang, J. Wang, K. Hsu, S. Wang, and T. Wang for their technical assistance and guidance with this project. NR 62 TC 6 Z9 7 U1 3 U2 25 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1554-8929 EI 1554-8937 J9 ACS CHEM BIOL JI ACS Chem. Biol. PD JAN PY 2014 VL 9 IS 1 BP 247 EP 257 DI 10.1021/cb400740c PG 11 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 295EG UT WOS:000330098800029 PM 24117378 ER PT J AU Sadler, NC Melnicki, MR Serres, MH Merkley, ED Chrisler, WB Hill, EA Romine, MF Kim, S Zink, EM Datta, S Smith, RD Beliaev, AS Konopka, A Wright, AT AF Sadler, Natalie C. Melnicki, Matthew R. Serres, Margrethe H. Merkley, Eric D. Chrisler, William B. Hill, Eric A. Romine, Margaret F. Kim, Sangtae Zink, Erika M. Datta, Suchitra Smith, Richard D. Beliaev, Alexander S. Konopka, Allan Wright, Aaron T. TI Live Cell Chemical Profiling of Temporal Redox Dynamics in a Photoautotrophic Cyanobacterium SO ACS CHEMICAL BIOLOGY LA English DT Article ID PROTEIN THIOL MODIFICATIONS; IRON-STARVED CYANOBACTERIA; INDUCED ENERGY-DISSIPATION; PHOTOSYSTEM-II; OXIDATIVE STRESS; ISIA PROTEINS; PCC 6803; IN-VIVO; THIOREDOXIN; IDENTIFICATION AB Protein reduction oxidation (redox) modification is an important mechanism that allows microorganisms to sense environmental changes and initiate cellular responses. We have developed a quantitative chemical probe approach for live cell labeling and imaging of proteins that are sensitive to redox modifications. We utilize this in vivo strategy to identify 176 proteins undergoing similar to 5-10-fold dynamic redox change in response to nutrient limitation and subsequent replenishment in the photoautotrophic cyanobacterium Synechococcus sp. PCC 7002. We detect redox changes in as little as 30 s after nutrient perturbation and oscillations in reduction and oxidation for 60 min following the perturbation. Many of the proteins undergoing dynamic redox transformations participate in the major components for the production (photosystems and electron transport chains) or consumption (Calvin-Benson cycle and protein synthesis) of reductant and/or energy in photosynthetic organisms. Thus, our in vivo approach reveals new redox-susceptible proteins and validates those previously identified in vitro. C1 [Sadler, Natalie C.; Melnicki, Matthew R.; Merkley, Eric D.; Chrisler, William B.; Hill, Eric A.; Romine, Margaret F.; Kim, Sangtae; Zink, Erika M.; Datta, Suchitra; Smith, Richard D.; Beliaev, Alexander S.; Konopka, Allan; Wright, Aaron T.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Serres, Margrethe H.] Marine Biol Lab, Bay Paul Ctr, Woods Hole, MA 02543 USA. RP Wright, AT (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM aaron.wright@pnnl.gov RI Smith, Richard/J-3664-2012; Zink, Erika/E-2135-2014; Beliaev, Alexander/E-8798-2016; OI Smith, Richard/0000-0002-2381-2349; Zink, Erika/0000-0003-0754-9816; Beliaev, Alexander/0000-0002-6766-4632; Romine, Margaret/0000-0002-0968-7641; Wright, Aaron/0000-0002-3172-5253; Merkley, Eric/0000-0002-5486-4723 FU Genomic Science Program of the U.S. DOE-OBER; OBER at PNNL FX We thank B. Cravatt (The Scripps Research Institute) and E. Weerapana (Boston College) for providing biotin-TEV-Azide and related helpful discussions. This research was supported by the Genomic Science Program of the U.S. DOE-OBER and is a contribution of the PNNL Biofuels and Foundational Scientific Focus Areas. MS-based proteomic measurements used capabilities developed partially under the GSP Panomics project; MS-based measurements and microscopy were performed in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by OBER at PNNL. NR 47 TC 13 Z9 13 U1 2 U2 26 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1554-8929 EI 1554-8937 J9 ACS CHEM BIOL JI ACS Chem. Biol. PD JAN PY 2014 VL 9 IS 1 BP 291 EP 300 DI 10.1021/cb400769v PG 10 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 295EG UT WOS:000330098800034 PM 24168666 ER PT J AU Bronstein, ND Li, LF Xu, L Yao, Y Ferry, VE Alivisatos, AP Nuzzo, RG AF Bronstein, Noah D. Li, Lanfang Xu, Lu Yao, Yuan Ferry, Vivian E. Alivisatos, A. Paul Nuzzo, Ralph G. TI Luminescent Solar Concentration with Semiconductor Nanorods and Transfer-Printed Micro-Silicon Solar Cells SO ACS NANO LA English DT Article DE photovoltaic; quantum dot; nanorod; transfer printing; luminescent concentration; light trapping; micro-silicon ID NANOCRYSTAL QUANTUM DOTS; LIGHT CONCENTRATORS; SUPPRESSED BLINKING; POLYMER COMPOSITES; SEEDED GROWTH; WAVE-GUIDES; EFFICIENCY; PERFORMANCE; OUTPUT; PHOTOVOLTAICS AB We utilize CdSe/CdS seeded nanorods as a tunable lumophore for luminescent concentration. Transfer-printed, ultrathin crystalline Si solar cells are embedded directly into the luminescent concentrator, allowing the study of luminescent concentrators with an area over 5000 times the area of the solar cell. By increasing the size of the CdS rod with respect to the luminescent CdSe seed, the reabsorption of propagating photons is dramatically reduced. At long luminescence propagation distances, this reduced reabsorption can overcome the diminished quantum yield inherent to the larger semiconductor structures, which is studied with lifetime spectroscopy. A Monte Carlo ray tracing model is developed to explain the performance of the luminescent concentrator and is then used as a design tool to determine the effect of luminescence trapping on the concentration of light using both CdSe/CdS nanorods and a model organic dye. We design an efficient luminescence trapping structure that should allow the luminescent concentrator based on CdSe/CdS nanorods to operate in the high-concentration regime. C1 [Bronstein, Noah D.; Ferry, Vivian E.; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Li, Lanfang; Nuzzo, Ralph G.] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. [Li, Lanfang; Xu, Lu; Yao, Yuan; Nuzzo, Ralph G.] Univ Illinois, Dept Chem, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. [Ferry, Vivian E.; Alivisatos, A. Paul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM alivis@berkeley.edu; r-nuzzo@illinois.edu RI Foundry, Molecular/G-9968-2014; Alivisatos , Paul /N-8863-2015 OI Alivisatos , Paul /0000-0001-6895-9048 FU National Science Foundation Graduate Research Fellowship Program [DGE 1106400]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-05CH11231, 67N-1087758]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences part of the EFRC at Caltech [DE-SC0001293]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [396 DE-AC02-05CH11231] FX The authors thank Eric Brueckner and Matt Small for assistance in transfer printing devices and taking STEM images. N.D.B. was supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. DGE 1106400. Nanorod synthesis and characterization was supported by the Light-Material Interactions in Energy Conversion, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-05CH11231, part of the EFRC at Caltech under DE-SC0001293. Further nanorod characterization performed at the Molecular Foundry at 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 396 DE-AC02-05CH11231. Device fabrication and testing at the University of Illinois at Urbana-Champaign was supported by the Light-Material Interactions in Energy Conversion, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract 67N-1087758, part of the EFRC at Caltech under DE-SC0001293. NR 41 TC 60 Z9 60 U1 9 U2 116 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 44 EP 53 DI 10.1021/nn404418h PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900006 PM 24377269 ER PT J AU Shams, H Holt, BD Mahboobi, SH Jahed, Z Islam, MF Dahl, KN Mofrad, MRK AF Shams, Hengameh Holt, Brian D. Mahboobi, Seyed Hanif Jahed, Zeinab Islam, Mohammad F. Dahl, Kris Noel Mofrad, Mohammad R. K. TI Actin Reorganization through Dynamic Interactions with Single-Wall Carbon Nanotubes SO ACS NANO LA English DT Article DE actin; single-walled carbon nanotubes; molecular dynamics; cytoskeleton; near-infrared fluorescence spectroscopy ID MOLECULAR-DYNAMICS; GENE DELIVERY; PLASMID DNA; CELLS; TRANSPORTERS; TRANSLOCATION; FLUORESCENCE; SPECTROSCOPY; PROTEINS AB Single-wall carbon nanotubes (SWCNTs) have been widely used for biological applications in recent years, and thus, it is critical to understand how these inert nanomaterials influence cell behavior. Recently, it has been observed that cellular phenotypes such as proliferation, force generation and growth change upon SWCNT treatment, and SWCNTs directly affect the organization and redistribution of the actin cytoskeleton. However, the interactions between SWCNTs and actin at the molecular level or how this interaction changes actin structure remain largely unknown. Here, we investigated direct interaction of actin with SWCNT using all-atom molecular dynamics simulations and NIR spectroscopy of actin-dispersed SWCNTs. Actin can stably bind to the SWCNT surfaces via hydrophobic interactions but still allows nanotubes to slide and rotate on the actin surface. Our results establish several nanoscale conformational changes for the actin SWCNT complexes, and we suggest these changes likely induce reorganization of actin filaments observed at larger scales. C1 [Shams, Hengameh; Mahboobi, Seyed Hanif; Jahed, Zeinab; Mofrad, Mohammad R. K.] Univ Calif Berkeley, Dept Bioengn, Mol Cell Biomech Lab, Berkeley, CA 94720 USA. [Shams, Hengameh; Mahboobi, Seyed Hanif; Jahed, Zeinab; Mofrad, Mohammad R. K.] Univ Calif Berkeley, Dept Mech Engn, Mol Cell Biomech Lab, Berkeley, CA 94720 USA. [Shams, Hengameh; Mofrad, Mohammad R. K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Holt, Brian D.; Dahl, Kris Noel] Carnegie Mellon Univ, Dept Biomed Engn, Pittsburgh, PA 15213 USA. [Islam, Mohammad F.] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA. [Dahl, Kris Noel] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA. RP Mofrad, MRK (reprint author), Univ Calif Berkeley, Dept Bioengn, Mol Cell Biomech Lab, Berkeley, CA 94720 USA. EM mofrad@berkeley.edu RI Islam, Mohammad/B-7211-2011; OI Islam, Mohammad/0000-0001-9253-3709; Dahl, Kris/0000-0002-3874-1547; Holt, Brian/0000-0003-4212-4821 FU National Science Foundation [CBET-0829205, CBET-0955291, CBET-0708418, DMR-0619424, DMR-0645596]; DoD, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship [32 CFR 168a]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the National Science Foundation (grant CBET-0829205 and CAREER Award CBET-0955291 to M.R.K.M. and grants CBET-0708418 and DMR-0619424 to K.N.D. and M.F.I. as well as grant DMR-0645596 to M.F.I.) and the DoD, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship, 32 CFR 168a (B.D.H.). In addition, this research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 43 TC 15 Z9 15 U1 2 U2 31 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 188 EP 197 DI 10.1021/nn402865e PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900017 PM 24351114 ER PT J AU Johnston, DE Yager, KG Hlaing, H Lu, XH Ocko, BM Black, CT AF Johnston, Danvers E. Yager, Kevin G. Hlaing, Htay Lu, Xinhui Ocko, Benjamin M. Black, Charles T. TI Nanostructured Surfaces Frustrate Polymer Semiconductor Molecular Orientation SO ACS NANO LA English DT Article DE organic semiconductor; X-ray scattering; conjugated polymer; organic solar cell; crystalline polymer ID FIELD-EFFECT TRANSISTORS; THIN-FILM TRANSISTORS; EFFECT MOBILITY; REGIOREGULAR POLYTHIOPHENE; CONJUGATED POLYMERS; CHARGE-TRANSPORT; HOLE MOBILITY; MORPHOLOGY; WEIGHT AB Nanostructured grating surfaces with groove widths less than 200 nm impose boundary conditions that frustrate the natural molecular orientational ordering within thin films of blended polymer semiconductor poly(3-hexlythiophene) and phenyl-C-61-butyric acid methyl ester, as revealed by grazing incidence X-ray scattering measurements. Polymer interactions with the grating sidewall strongly inhibit the polymer lamellar alignment parallel to the substrate typically found in planar films, in favor of alignment perpendicular to this orientation, resulting in a preferred equilibrium molecular configuration difficult to achieve by other means. Grating surfaces reduce the relative population of the parallel orientation from 30% to less than 5% in a 400 nm thick film. Analysis of in-plane X-ray scattering with respect to grating orientation shows polymer backbones highly oriented to within 10 degrees of parallel to the groove direction. C1 [Johnston, Danvers E.; Yager, Kevin G.; Black, Charles T.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Hlaing, Htay; Lu, Xinhui; Ocko, Benjamin M.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Hlaing, Htay] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11790 USA. RP Black, CT (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM ctblack@bnl.gov RI Yager, Kevin/F-9804-2011 OI Yager, Kevin/0000-0001-7745-2513 FU U.S. Department of Energy, Basic Energy Sciences, at the Center for Functional Nanomaterials; Materials Sciences and Engineering Division [DE-AC02-98CH10886]; Energy Laboratory Research and Development Initiative at Brookhaven National Laboratory FX This research is supported by the U.S. Department of Energy, Basic Energy Sciences, at the Center for Functional Nanomaterials (D.J., K.Y., and C.B.) and the Materials Sciences and Engineering Division (H.H., X.L, and B.O.) (Contract No. DE-AC02-98CH10886). This work was partially supported by the Energy Laboratory Research and Development Initiative at Brookhaven National Laboratory. NR 25 TC 13 Z9 13 U1 3 U2 41 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 243 EP 249 DI 10.1021/nn4060539 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900023 PM 24341785 ER PT J AU Ashraf, A Dissanayake, DMNM Germack, DS Weiland, C Eisaman, MD AF Ashraf, Ahsan Dissanayake, D. M. Nanditha M. Germack, David S. Weiland, Conan Eisaman, Matthew D. TI Confinement-Induced Reduction in Phase Segregation and Interchain Disorder in Bulk Heterojunction Films SO ACS NANO LA English DT Article DE phase segregation; confinement; spectroscopic ellipsometry; polymer:fullerene bulk heterojunction; organic photovoltaics; thin films ID POLYMER/FULLERENE BLEND FILMS; SOLAR-CELLS; SPECTROSCOPIC ELLIPSOMETRY; CONJUGATED POLYMERS; SELF-ORGANIZATION; THIN-FILMS; ABSORPTION; SEPARATION; EVOLUTION; DYNAMICS AB The effects of thin-film confinement on the material properties of ultrathin polymer (electron donor):fullerene (electron acceptor) bulk heterojunction films can be important for both fundamental understanding and device applications such as thin-film photovoltaics. We use variable angle spectroscopic ellipsometry and near edge X-ray absorption fine structure spectroscopy to measure the optical constants, donor acceptor volume fraction profile, and the degree of interchain order as a function of the thickness of a poly(3-hexythlophene-2,5-diyl) and phenyl-C61-butyric acid methyl ester bulk heterojunction film. We find that as the thickness of the bulk heterojunction film is decreased from 200 nm to the thickness confinement regime (less than 20 nm), the vertical phase segregation gradient of the donor and acceptor phases becomes less pronounced. In addition, observing the change in exciton bandwidth and the shift of absorption resonances (0-0 and 0-1) relative to neat donor and acceptor films, we find that the conjugation length and disorder in ultrathin films (20 nm) are less affected than thicker (200 nm) films by the addition of fullerene into the polymer. We believe that these findings could be important for discovering methods of precisely controlling the properties of bulk heterojunction films with crucial implications for designing more efficient organic-based photovoltaics. C1 [Ashraf, Ahsan; Eisaman, Matthew D.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11974 USA. [Ashraf, Ahsan; Dissanayake, D. M. Nanditha M.; Eisaman, Matthew D.] Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA. [Germack, David S.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Weiland, Conan] Synchrotron Res Inc, Upton, NY 11973 USA. RP Eisaman, MD (reprint author), SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11974 USA. EM meisaman@bnl.gov RI Weiland, Conan/K-4840-2012 FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; U.S. Department of Energy, Sustainable Energy Technologies Department [DE-AC02-98CH10886]; Materials Sciences and Engineering Division [DE-AC02-98CH10886]; Laboratory Research and Development Initiative at Brookhaven National Laboratory FX Research was carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. This work was also partially supported by the U.S. Department of Energy, Sustainable Energy Technologies Department (A.A., D.M.N.M.D., and M.D.E.) under Contract DE-AC02-98CH10886, the Materials Sciences and Engineering Division (D.G.) under Contract DE-AC02-98CH10886, and was partially supported by the Laboratory Research and Development Initiative at Brookhaven National Laboratory. NR 47 TC 4 Z9 4 U1 1 U2 24 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 323 EP 331 DI 10.1021/nn404172m PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900032 PM 24359528 ER PT J AU Frieberg, B Kim, J Narayanan, S Green, PF AF Frieberg, Bradley Kim, Jenny Narayanan, Suresh Green, Peter F. TI Surface Dynamics of Miscible Polymer Blend Nanocomposites SO ACS NANO LA English DT Article DE surface dynamics; nanocomposites; blends; XPCS; viscosity ID POLYVINYL METHYL-ETHER); GLASS-TRANSITION; SEGMENTAL DYNAMICS; MIXTURES; POLYSTYRENE; NANOPARTICLES; FLUCTUATIONS; FILMS AB Diverse processes that include energy conversion, wettability, lubrication, adhesion, and surface-directed phase separation in mixtures fundamentally depend on the structure and dynamics of materials' surfaces and interfaces. We report an unusual phenomenon wherein the surface viscosity of polymer nanocomposites of polystyrene (PS), polyvinyl methyl ether (PVME), and PS-coated gold nanoparticles (PS/PVME/PS-Au) is over an order of magnitude smaller than that of the neat miscible PS/PVME blend. Our X-ray photon correlation spectroscopy studies of the surface dynamics also reveal that the polymer chains manifest dynamics associated with two separate average compositional environments: a PVME-rich region, significantly in excess of its bulk concentration, and a separate PS-rich environment, where the dynamics are approximately 2 orders of magnitude slower. The unusually rapid surface dynamics in the PS/PVME/PS-Au nanocomposite are due largely to the excess PVME chains and the polymer/brush-coated nanoparticle interactions at the free surface. C1 [Frieberg, Bradley; Green, Peter F.] Univ Michigan, Ann Arbor, MI 48109 USA. [Kim, Jenny; Green, Peter F.] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA. [Narayanan, Suresh] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Frieberg, Bradley; Green, Peter F.] Univ Michigan, Biointerfaces Inst, Ann Arbor, MI 48109 USA. RP Green, PF (reprint author), Univ Michigan, Ann Arbor, MI 48109 USA. EM pfgreen@umich.edu FU Department of Energy, Office of Science, Basic Energy Sciences, Synthesis and Processing Program, DOE [DE-FG02-07ER46412]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Support from the Department of Energy, Office of Science, Basic Energy Sciences, Synthesis and Processing Program, DOE No. DE-FG02-07ER46412, is gratefully acknowledged. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 36 TC 9 Z9 9 U1 13 U2 78 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 607 EP 613 DI 10.1021/nn405233a PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900062 PM 24358964 ER PT J AU Zhang, JB Gao, JB Miller, EM Luther, JM Beard, MC AF Zhang, Jianbing Gao, Jianbo Miller, Elisa M. Luther, Joseph M. Beard, Matthew C. TI Diffusion-Controlled Synthesis of PbS and PbSe Quantum Dots with in Situ Halide Passivation for Quantum Dot Solar Cells SO ACS NANO LA English DT Article DE halide passivation; lead sulfide; lead selenide; colloidal quantum dot; quantum dot solar cell ID COLLOIDAL NANOCRYSTAL FILMS; ATOMIC-LIGAND PASSIVATION; EXCHANGE; PHOTODETECTORS; PHOTOVOLTAICS; GENERATION; STABILITY; KINETICS; SOLIDS; GROWTH AB We developed a simple non-hot-injection synthetic route that achieves in situ halide-passivated PbS and PbSe quantum dots (QDs) and simplifies the fabrication of Pb-chalcogenide QD solar cells. The synthesis mechanism follows a temperature-dependent diffusion growth model leading to strategies that can achieve narrow size distributions for a range of sizes. We show that PbS QDs can be produced with a diameter as small as 2.2 nm, corresponding to a 1.7 eV band gap, while the resulting size distribution (6-7%) is comparable to that of hot-injection syntheses. The in situ chloride surface passivation is demonstrated by X-ray photoelectron spectroscopy and an improved photostability of both PbS and PbSe QDs when stored under air. Additionally, the photoluminescence quantum yield of the PbS QDs is similar to 30% higher compared to the traditional synthesis. We show that PbS QD solar cells with 65% power conversion efficiency (PCE) can be constructed. Finally, we fabricated PbSe QD solar cells in air (rather than in inert atmosphere), achieving a PCE of 2.65% using relatively large QDs with a corresponding band gap of 0.89 eV. C1 [Zhang, Jianbing] Huazhong Univ Sci & Technol, Sch Opt & Elect Informat, Wuhan 430074, Hubei, Peoples R China. [Gao, Jianbo; Miller, Elisa M.; Luther, Joseph M.; Beard, Matthew C.] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA. RP Beard, MC (reprint author), Natl Renewable Energy Lab, Chem & Mat Sci Ctr, 1617 Cole Blvd, Golden, CO 80401 USA. EM matt.beard@nrel.gov RI GAO, JIANBO/A-1633-2014; Beard, MATTHEW/E-4270-2015 OI Beard, MATTHEW/0000-0002-2711-1355 FU Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Basic Energy Sciences; NREL; DOE [DE-AC36-08G028308] FX The authors thank C. L. Perkins for help with XPS measurements. We acknowledge support from the Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. E.M.M. was supported with an NREL Director's Postdoctoral Fellowship award. DOE funding was provided to NREL through contract DE-AC36-08G028308. NR 38 TC 61 Z9 61 U1 16 U2 188 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 614 EP 622 DI 10.1021/nn405236k PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900063 PM 24341705 ER PT J AU Zhong, Y Wang, ZX Zhang, RF Bai, F Wu, HM Haddad, R Fan, HY AF Zhong, Yong Wang, Zixuan Zhang, Ruifang Bai, Feng Wu, Huimeng Haddad, Raid Fan, Hongyou TI Interfacial Self-Assembly Driven Formation of Hierarchically Structured Nanocrystals with Photocatalytic Activity SO ACS NANO LA English DT Article DE self-assembly; nanocrystals; photocatalytic; nanoparticles; emulsion ID MOLECULES; ROUTE; NANOSTRUCTURES; AMPHIPHILES; PERFORMANCE; NANOWIRES; COMPLEXES; MICELLES; DIIMIDE; DEVICES AB We report the synthesis of hierarchical structured nanocrystals through an interfacial self-assembly driven microemulsion (mu-emulsion) process. An optically active macrocyclic building block Sn (IV) meso-tetraphenylporphine dichloride (tin porphyrin) is used to initiate noncovalent self-assembly confined within mu-emulsion droplets. In-situ studies of dynamic light scattering, UV-vis spectroscopy, and electron microscopy, as well as optical imaging of reaction processes suggest an evaporation-induced nucleation and growth self-assembly mechanism. The resulted nanocrystals exhibit uniform shapes and sizes from ten to a hundred nanometers. Because of the spatial ordering of tin porphyrin, the hierarchical nanoaystals exhibit collective optical properties resulting from the coupling of molecular tin porphyrin and photocatalytic activities in the reduction of platinum nanoparticles and networks and in photodegradation of methyl orange (MO) pollutants. C1 [Zhong, Yong; Wang, Zixuan; Zhang, Ruifang; Bai, Feng] Henan Univ, Key Lab Special Funct Mat, Minist Educ, Kaifeng 475004, Peoples R China. [Bai, Feng; Haddad, Raid; Fan, Hongyou] Univ New Mexico NSF Ctr Microengineered Mat, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA. [Wu, Huimeng; Fan, Hongyou] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. RP Bai, F (reprint author), Henan Univ, Key Lab Special Funct Mat, Minist Educ, Kaifeng 475004, Peoples R China. EM baifengsun@gmail.com; hfan@sandia.gov RI Zhong, Yong/N-1586-2014 OI Zhong, Yong/0000-0003-1446-3148 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; National Natural Science Foundation of China [21171049, 50828302]; Program for Science & Technology Innovation Talents in Universities of Henan Province [13HASTIT009]; Program for Changjiang Scholars and Innovative Research Team in University [PCS IRT1126]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. F.B. acknowledged the support from the National Natural Science Foundation of China (No. 21171049 and No. 50828302), Program for Science & Technology Innovation Talents in Universities of Henan Province (No. 13HASTIT009), and Program for Changjiang Scholars and Innovative Research Team in University (No. PCS IRT1126). TEM studies were performed in the Department of Earth and Planetary Sciences at University of New Mexico and Henan University. We acknowledge the use of the SEM facility supported by the NSF EPSCOR and NNIN grants. We thank Dr. Binbin Hu for his valuable discussions and help on the XPS. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 35 TC 28 Z9 29 U1 15 U2 120 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 827 EP 833 DI 10.1021/nn405492d PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900085 PM 24351056 ER PT J AU Agapov, RL Boreyko, JB Briggs, DP Srijanto, BR Retterer, ST Collier, CP Lavrik, NV AF Agapov, Rebecca L. Boreyko, Jonathan B. Briggs, Dayrl P. Srijanto, Bernadeta R. Retterer, Scott T. Collier, C. Patrick Lavrik, Nickolay V. TI Asymmetric Wettability of Nanostructures Directs Leidenfrost Droplets SO ACS NANO LA English DT Article DE Leidenfrost; asymmetric wettability; asymmetric rebound; nanopillar; droplet directionality; Weber number; nanostructure ID TEXTURED SUPERHYDROPHOBIC SURFACES; THERMODYNAMIC SIMULATION; HOT SURFACES; THIN-FILM; WATER; DROPS; IMPACT; TEMPERATURE; RATCHET; POINT AB Leidenfrost phenomena on nano- and microstructured surfaces are of great importance for increasing control over heat transfer in high power density systems utilizing boiling phenomena. They also provide an elegant means to direct droplet motion in a variety of recently emerging fluidic systems. Here, we report the fabrication and characterization of tilted nanopillar arrays (TNPAs) that exhibit directional Leidenfrost water droplets under dynamic conditions, namely on impact with Weber numbers >= 40 at T >= 325 degrees C. The directionality for these droplets is opposite to the direction previously exhibited by macro- and microscale Leidenfrost ratchets where movement against the tilt of the ratchet was observed. The batch fabrication of the TNPAs was achieved by glancing-angle anisotropic reactive ion etching of a thermally dewet platinum mask, with mean pillar diameters of 100 nm and heights of 200-500 nm. In contrast to previously implemented macro- and microscopic Leidenfrost ratchets, our TNPAs induce no preferential directional movement of Leidenfrost droplets under conditions approaching steady-state film boiling, suggesting that the observed droplet directionality is not a result of the widely accepted mechanism of asymmetric vapor flow. Using high-speed imaging, phase diagrams were constructed for the boiling behavior upon impact for droplets falling onto TNPAs, straight nanopillar arrays, and smooth silicon surfaces. The asymmetric impact and directional trajectory of droplets was exclusive to the TNPAs for impacts corresponding to the transition boiling regime, linking asymmetric surface wettability to preferential directionality of dynamic Leidenfrost droplets on nanostructured surfaces. C1 [Agapov, Rebecca L.; Boreyko, Jonathan B.; Briggs, Dayrl P.; Srijanto, Bernadeta R.; Retterer, Scott T.; Collier, C. Patrick; Lavrik, Nickolay V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Srijanto, Bernadeta R.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Lavrik, NV (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM lavriknv@ornl.gov RI Retterer, Scott/A-5256-2011; Lavrik, Nickolay/B-5268-2011; Srijanto, Bernadeta/D-4213-2016; Collier, Charles/C-9206-2016 OI Retterer, Scott/0000-0001-8534-1979; Lavrik, Nickolay/0000-0002-9543-5634; Srijanto, Bernadeta/0000-0002-1188-1267; Collier, Charles/0000-0002-8198-793X FU Division of Scientific User Facilities, U.S. Department of Energy FX This research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Division of Scientific User Facilities, U.S. Department of Energy. NR 66 TC 17 Z9 17 U1 13 U2 105 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 860 EP 867 DI 10.1021/nn405585m PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900089 PM 24298880 ER PT J AU Spurgeon, SR Sloppy, JD Kepaptsoglou, DM Balachandran, PV Nejati, S Karthik, J Damodaran, AR Johnson, CL Ambaye, H Goyette, R Lauter, V Ramasse, QM Idrobo, JC Lau, KKS Lofland, SE Rondinelli, JM Martin, LW Taheri, ML AF Spurgeon, Steven R. Sloppy, Jennifer D. Kepaptsoglou, Despoina Maria (Demie) Balachandran, Prasanna V. Nejati, Siamak Karthik, J. Damodaran, Anoop R. Johnson, Craig L. Ambaye, Hailemariam Goyette, Richard Lauter, Valeria Ramasse, Quentin M. Idrobo, Juan Carlos Lau, Kenneth K. S. Lofland, Samuel E., Jr. Rondinelli, James M. Martin, Lane W. Taheri, Mitra L. TI Thickness-Dependent Crossover from Charge- to Strain-Mediated Magnetoelectric Coupling in Ferromagnetic/Piezoelectric Oxide Heterostructures SO ACS NANO LA English DT Article DE spintronics; magnetoelectrics; strain engineering; polarized neutron reflectometry; transmission electron microscopy ID TRANSMISSION ELECTRON-MICROSCOPY; METAL-INSULATOR-TRANSITION; FIELD-EFFECT DEVICES; TUNNEL-JUNCTIONS; EPITAXIAL-FILMS; CMR MANGANITES; THIN-FILMS; SPINTRONICS; POLARIZATION; INTERFACE AB Magnetoelectric oxide heterostructures are proposed active layers for spintronic memory and logic devices, where information is conveyed through spin transport in the solid state. Incomplete theories of the coupling between local strain, charge, and magnetic order have limited their deployment into new information and communication technologies. In this study, we report direct, local measurements of strain-and charge-mediated magnetization changes in the La0.7Sr0.3MnO3/PbZr0.2Ti0.8O3 system using spatially resolved characterization techniques in both real and reciprocal space. Polarized neutron reflectometry reveals a graded magnetization that results from both local structural distortions and interfacial screening of bound surface charge from the adjacent ferroelectric. Density functional theory calculations support the experimental observation that strain locally suppresses through a change in the Mn-e(g) orbital polarization. We suggest that this local coupling and magnetization suppression may be tuned by controlling the manganite and ferroelectric layer thicknesses, with direct implications for device applications. C1 [Spurgeon, Steven R.; Sloppy, Jennifer D.; Balachandran, Prasanna V.; Rondinelli, James M.; Taheri, Mitra L.] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Kepaptsoglou, Despoina Maria (Demie); Ramasse, Quentin M.] STFC Daresbury Labs, SuperSTEM, Warrington, Cheshire, England. [Nejati, Siamak; Lau, Kenneth K. S.] Drexel Univ, Dept Chem & Biol Engn, Philadelphia, PA 19104 USA. [Karthik, J.; Damodaran, Anoop R.; Martin, Lane W.] Univ Illinois, Dept Mat Sci & Engn, Mat Res Lab, Urbana, IL 61801 USA. [Johnson, Craig L.] Drexel Univ, Centralized Res Facil, Coll Engn, Philadelphia, PA 19104 USA. [Ambaye, Hailemariam; Goyette, Richard; Lauter, Valeria] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN USA. [Idrobo, Juan Carlos] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci Div, Oak Ridge, TN USA. [Lofland, Samuel E., Jr.] Rowan Univ, Dept Phys & Astron, Glassboro, NJ USA. RP Taheri, ML (reprint author), Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. EM mtaheri@coe.drexel.edu RI Rondinelli, James/A-2071-2009; Martin, Lane/H-2409-2011; Spurgeon, Steven/A-2914-2013; Idrobo, Juan/H-4896-2015; Ambaye, Haile/D-1503-2016; OI Rondinelli, James/0000-0003-0508-2175; Martin, Lane/0000-0003-1889-2513; Spurgeon, Steven/0000-0003-1218-839X; Idrobo, Juan/0000-0001-7483-9034; Ambaye, Haile/0000-0002-8122-9952; Lofland, Samuel/0000-0002-1024-5103; Rama Damodaran, Anoop/0000-0002-2094-9956 FU National Science Foundation [CMMI-1031403, DMR-0908779, DMR-0821406, CBET-0846245, DMR-1149062]; Office of Naval Research [N00014-1101-0296, N00014-10-1-0525]; Army Research Office [W911NF-10-1-0482]; Defense Advanced Research Projects Agency [N66001-12-4224]; Oak Ridge National Laboratory's Center for Nanophase Materials Sciences (CNMS); Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; U.K. Engineering and Physical Sciences Research Council; National Science Foundation Integrative Graduate Education and Research Traineeship (IGERT); Department of Defense National Defense Science and Engineering Graduate (NDSEG) Fellowship FX S.R.S. and M.L.T. thank Drs. Steven May and Rebecca Sichel-Tissot for constructive discussions. S.R.S. also thanks Christopher R. Winkler and Michael L. Jablonski for their assistance with TEM sample preparation. The authors gratefully acknowledge support from the National Science Foundation under grants CMMI-1031403 (M.L.T.), DMR-0908779 (S.E.L), DMR-0821406 (S.E.L.), CBET-0846245 (S.N. and K.K.S.L), and DMR-1149062 (J.K. and L.W.M.), as well as from the Office of Naval Research under grants N00014-1101-0296 (M.L.T.) and N00014-10-1-0525 (J.K and L.W.M). A.R.D. and L.W.M. acknowledge support from the Army Research Office under grant W911NF-10-1-0482. P.V.B. and J.M.R. were supported by the Defense Advanced Research Projects Agency under grant N66001-12-4224. Electron microscopy and X-ray photoelectron spectroscopy (NSF MRI CBET-0959361) were conducted in Drexel University's Centralized Research Facilities, and X-ray reciprocal space mapping and magnetic measurements were performed in Rowan University's Department of Physics and Astronomy. X-ray diffraction work was also conducted in the Laboratory for Research on the Structure of Matter at the University of Pennsylvania. DFT modeling was conducted on the Cray XE6 Garnet system at the U.S. Army Engineer Research and Development Center. Part of this research was a user project supported by Oak Ridge National Laboratory's Center for Nanophase Materials Sciences (CNMS), which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy (J.C.I.). Electron microscopy was carried out in part at SuperSTEM, the U.K. National Facility for Aberration-Corrected STEM supported by the U.K. Engineering and Physical Sciences Research Council. Polarized neutron reflectometry experiments were performed at the Spallation Neutron Source at Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy. Author S.R.S. is supported by a National Science Foundation Integrative Graduate Education and Research Traineeship (IGERT) and a Department of Defense National Defense Science and Engineering Graduate (NDSEG) Fellowship. NR 86 TC 17 Z9 17 U1 17 U2 93 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 894 EP 903 DI 10.1021/nn405636c PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900093 PM 24313563 ER PT J AU Bogart, TD Oka, D Lu, XT Gu, M Wang, CM Korgel, BA AF Bogart, Timothy D. Oka, Daichi Lu, Xiaotang Gu, Meng Wang, Chongmin Korgel, Brian A. TI Lithium Ion Battery Peformance of Silicon Nanowires with Carbon Skin SO ACS NANO LA English DT Article DE silicon; tin; nanowires; anode; carbon coating; lithium-ion battery; in situ TEM ID HIGH-PERFORMANCE ANODE; SIZE-DEPENDENT FRACTURE; HIGH-CAPACITY; SFLS SYNTHESIS; LI; NANOPARTICLES; SHELL; LITHIATION; ELECTRODE; CORE AB Silicon (Si) nanomaterials have emerged as a leading candidate for next generation lithium-ion battery anodes. However, the low electrical conductivity of Si requires the use of conductive additives in the anode film. Here we report a solution-based synthesis of Si nanowires with a conductive carbon skin. Without any conductive additive, the Si nanowire electrodes exhibited capacities of over 2000 mA h g(-1) for 100 cycles when cycled at C/10 and over 1200 mA h g(-1) when cycled more rapidly at 1C against Li metal. In situ transmission electron microscopy (TEM) observation reveals that the carbon skin performs dual roles: it speeds lithiation of the Si nanowires significantly, while also constraining the final volume expansion. The present work sheds light on ways to optimize lithium battery performance by smartly tailoring the nanostructure of composition of materials based on silicon and carbon. C1 [Bogart, Timothy D.; Lu, Xiaotang; Korgel, Brian A.] Univ Texas Austin, Dept Chem Engn, Texas Mat Inst, Ctr Nano & Mol Sci & Technol, Austin, TX 78712 USA. [Oka, Daichi] Univ Tokyo, Dept Chem, Sch Sci, Bunkyo Ku, Tokyo 1130033, Japan. [Gu, Meng; Wang, Chongmin] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. RP Korgel, BA (reprint author), Univ Texas Austin, Dept Chem Engn, Texas Mat Inst, Ctr Nano & Mol Sci & Technol, Austin, TX 78712 USA. EM korgel@che.utexas.edu RI Lu, Xiaotang/E-7312-2014; Gu, Meng/B-8258-2013 OI Lu, Xiaotang/0000-0002-8575-5394; FU Robert A. Welch Foundation [F-1464]; U.S. Department of Energy Office of Science, Office of Basic Energy Sciences [DE-SC0001091]; DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RLO1830]; Department of Defense through the National Defense Science & Engineering Graduate Fellowship Program; National Nanotechnology Infrastructure Network via the NSF [ECCS-0335765]; Nanotechnology Platform of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL); program "Understanding Charge Separation and Transfer at Interfaces in Energy Materials (EFRC: CST)," an Energy Frontier Research Center FX This work was funded by the Robert A. Welch Foundation (grant no. F-1464) and as part of the program "Understanding Charge Separation and Transfer at Interfaces in Energy Materials (EFRC: CST)," an Energy Frontier Research Center funded by the U.S. Department of Energy Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0001091. In situ TEM imaging was performed 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. T.D.B acknowledges financial support from the Department of Defense through the National Defense Science & Engineering Graduate Fellowship Program. D.O. acknowledges the National Nanotechnology Infrastructure Network for financial support via the NSF Grant No. ECCS-0335765, and the Nanotechnology Platform of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan. C.M.W. and M.G. acknowledge the support of the Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL). NR 59 TC 61 Z9 61 U1 30 U2 259 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 915 EP 922 DI 10.1021/nn405710w PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900095 PM 24313423 ER PT J AU Rowland, CE Liu, WY Hannah, DC Chan, MKY Talapin, DV Schaller, RD AF Rowland, Clare E. Liu, Wenyong Hannah, Daniel C. Chan, Maria K. Y. Talapin, Dmitri V. Schaller, Richard D. TI Thermal Stability of Colloidal InP Nanocrystals: Small Inorganic Ligands Boost High-Temperature Photoluminescence SO ACS NANO LA English DT Article DE colloidal nanomaterials; thermal stability; inorganic ligands; transient absorption; static; time-resolved photoluminescence; PL quenching; semiconductors; InP ID QUANTUM DOTS; SEMICONDUCTOR NANOCRYSTALS; SURFACE LIGANDS; LUMINESCENCE; DEPENDENCE; EMISSION; CELLS; BLUE AB We examine the stability of excitons in quantum-confined InP nanocrystals as a function of temperature elevation up to 800 K. Through the use of static and time-resolved spectroscopy, we find that small inorganic capping ligands substantially improve the temperature dependent photoluminescence quantum yield relative to native organic ligands and perform similarly to a wide band gap inorganic shell. For this composition, we identify the primary exciton loss mechanism as electron trapping through a combination of transient absorption and transient photoluminescence measurements. Density functional theory indicates little impact of studied inorganic ligands on InP core states, suggesting that reduced thermal degradation relative to organic ligands yields improved stability; this is further supported by a lack of size dependence in photoluminescence quenching, pointing to the dominance of surface processes, and by relative thermal stabilities of the surface passivating media. Thus, small inorganic ligands, which benefit device applications due to improved carrier access, also improve the electronic integrity of the material during elevated temperature operation and subsequent to high temperature material processing. C1 [Rowland, Clare E.; Hannah, Daniel C.; Schaller, Richard D.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Liu, Wenyong; Talapin, Dmitri V.] Univ Chicago, Dept Chem, Chicago, IL 60637 USA. [Liu, Wenyong; Talapin, Dmitri V.] Univ Chicago, James Frank Inst, Chicago, IL 60637 USA. [Chan, Maria K. Y.; Talapin, Dmitri V.; Schaller, Richard D.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Schaller, RD (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM schaller@anl.gov RI liu, wenyong/J-3208-2015 OI liu, wenyong/0000-0001-9143-9139 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; National Science Foundation [DGE-0824162] FX Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. C.E.R and D.C.H acknowledge support by a National Science Foundation Graduate Research Fellowship under Grant No. DGE-0824162. NR 38 TC 12 Z9 12 U1 6 U2 78 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2014 VL 8 IS 1 BP 977 EP 985 DI 10.1021/nn405811p PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 301OX UT WOS:000330542900102 PM 24328364 ER PT J AU Szarko, JM Rolczynski, BS Lou, SJ Xu, T Strzalka, J Marks, TJ Yu, LP Chen, LX AF Szarko, Jodi M. Rolczynski, Brian S. Lou, Sylvia J. Xu, Tao Strzalka, Joseph Marks, Tobin J. Yu, Luping Chen, Lin X. TI Photovoltaic Function and Exciton/Charge Transfer Dynamics in a Highly Efficient Semiconducting Copolymer SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article DE organic photovoltaics; charge transfer; bulk heterojunction; conjugated polymers; morphology ID HETEROJUNCTION SOLAR-CELLS; PHOTOINDUCED ELECTRON-TRANSFER; POLYFLUORENE COPOLYMER/FULLERENE BLENDS; POWER CONVERSION EFFICIENCY; CONJUGATED POLYMER-FILMS; OPEN-CIRCUIT VOLTAGE; BAND-GAP POLYMERS; X-RAY-SCATTERING; CHARGE-TRANSFER; SMALL-ANGLE AB Exciton dissociation is a key step for the light energy conversion to electricity in organic photovoltaic (OPV) devices. Here, excitonic dissociation pathways in the high-performance, low bandgap in-chain donor-acceptor polymer PTB7 by transient optical absorption (TA) spectroscopy in solutions, neat films, and bulk heterojunction (BHJ) PTB7:PC71BM (phenyl-C-71-butyric acid methyl ester) films are investigated. The dynamics and energetics of the exciton and intra-/intermolecular charge separated states are characterized. A distinct, dynamic, spectral red-shift of the polymer cation is observed in the BHJ films in TA spectra following electron transfer from the polymer to PC71BM, which can be attributed to the time evolution of the hole-electron spatial separation after exciton splitting. Effects of film morphology are also investigated and compared to those of conjugated homopolymers. The enhanced charge separation along the PTB7 alternating donor-acceptor backbone is understood by intramolecular charge separation through polarized, delocalized excitons that lower the exciton binding energy. Consequently, ultrafast charge separation and transport along these polymer backbones reduce carrier recombination in these largely amorphous films. This charge separation mechanism explains why higher degrees of PCBM intercalation within BHJ matrices enhances exciton splitting and charge transport, and thus increase OPV performance. This study proposes new guidelines for OPV materials development. C1 [Szarko, Jodi M.; Rolczynski, Brian S.; Lou, Sylvia J.; Marks, Tobin J.; Chen, Lin X.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Szarko, Jodi M.; Rolczynski, Brian S.; Lou, Sylvia J.; Chen, Lin X.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Szarko, Jodi M.; Rolczynski, Brian S.; Lou, Sylvia J.; Xu, Tao; Marks, Tobin J.; Yu, Luping; Chen, Lin X.] Northwestern Univ, Argonne Northwestern Solar Energy Res ANSER Ctr, Evanston, IL 60208 USA. [Xu, Tao; Yu, Luping] Univ Chicago, Dept Chem, Chicago, IL 60637 USA. [Xu, Tao; Yu, Luping] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Strzalka, Joseph] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. RP Szarko, JM (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM lupingyu@uchicago.edu; lchen@anl.gov OI Szarko, Jodi/0000-0002-2181-9408 FU ANSER Center, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001059, DE-AC02-06CH11357]; Division of Chemical Sciences, Office of Basic Energy Sciences, the U.S. Department of Energy [DE-AC02-06CH11357] FX This research is supported by the ANSER Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0001059. A part of laser and laboratory equipment is supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, the U.S. Department of Energy under contract DE-AC02-06CH11357 (for L.X.C.). The gift from Intel Corporation to L.X.C. and L.Y. is greatly appreciated to enable a part of materials synthesis and film fabrication. The authors thank Dr. D. J. Gosztola for his help in the Center for Nanoscale Materials at Argonne National Laboratory. The use of the facilities at the Center for Nanoscale Materials and the Advanced Photon Source of Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 115 TC 60 Z9 60 U1 14 U2 179 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1616-301X EI 1616-3028 J9 ADV FUNCT MATER JI Adv. Funct. Mater. PD JAN PY 2014 VL 24 IS 1 BP 10 EP 26 DI 10.1002/adfm.201301820 PG 17 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 302GB UT WOS:000330589300001 ER PT J AU Tenhaeff, WE Rios, O More, K McGuire, MA AF Tenhaeff, Wyatt E. Rios, Orlando More, Karren McGuire, Michael A. TI Highly Robust Lithium Ion Battery Anodes from Lignin: An Abundant, Renewable, and Low-Cost Material SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article DE batteries; lithium; carbon fibers; renewable resources ID CARBON-FIBERS; PROPYLENE CARBONATE; NEGATIVE ELECTRODES; INSERTION; GRAPHITE; RAMAN; ELECTROLYTES; CATHODE; STORAGE; CELLS AB The synthesis, processing, and performance of a low-cost monolithic battery electrode, produced entirely of natural and renewable resources, are reported. This anode material exhibits tunable electrochemical performance suitable for both high power and high energy applications. A synthesis method that directly results in electrically interconnected three-dimensional architectures is presented, where the carbon framework functions as current collector and lithium insertion material, eliminating the extra mass and expense of inactive materials in conventional designs. Fibrous carbon electrode materials are produced from solvent extracted lignin using scalable melt processing technology and thermal conversion methods. The resulting free-standing electrodes exhibit comparable electrochemical performance to commercial carbon-based anodes at a fraction of the materials and processing costs. Compositional and electrochemical characterization shows that carbonized lignin has a disordered nano-crystalline microstructure. The carbonized mats cycle reversibly in conventional aprotic organic electrolytes with Coulombic efficiencies over 99.9%. Moreover, lignin carbon fibers carbonized at 2000 degrees C can cycle reversibly in 1 m LiPF6 in propylene carbonate. C1 [Tenhaeff, Wyatt E.; Rios, Orlando; More, Karren; McGuire, Michael A.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Tenhaeff, WE (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM wyatt.tenhaeff@rochester.edu RI McGuire, Michael/B-5453-2009; More, Karren/A-8097-2016; Rios, Orlando/E-6856-2017 OI McGuire, Michael/0000-0003-1762-9406; More, Karren/0000-0001-5223-9097; Rios, Orlando/0000-0002-1814-7815 FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; ORNL's Shared Research Equipment (ShaRE) User Program; Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; Office of Vehicle Technologies of the U.S. Department of Energy FX W.E.T. and O.R. contributed equally to this work. Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. Research was also supported by ORNL's Shared Research Equipment (ShaRE) User Program, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. X-ray diffraction studies were supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. The authors thank Dr. Jagjit Nanda for the use of his Raman microscope, which is supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy, and Dr. Surendra Martha for his technical insights regarding electrochemical characterization of carbon fiber materials. NR 41 TC 50 Z9 50 U1 19 U2 165 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1616-301X EI 1616-3028 J9 ADV FUNCT MATER JI Adv. Funct. Mater. PD JAN PY 2014 VL 24 IS 1 BP 86 EP 94 DI 10.1002/adfm.201301420 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 302GB UT WOS:000330589300009 ER PT J AU Wang, Y Choi, SI Zhao, X Xie, SF Peng, HC Chi, MF Huang, CZ Xia, YN AF Wang, Yi Choi, Sang-Il Zhao, Xin Xie, Shuifen Peng, Hsin-Chieh Chi, Miaofang Huang, Cheng Zhi Xia, Younan TI Polyol Synthesis of Ultrathin Pd Nanowires via Attachment-Based Growth and Their Enhanced Activity towards Formic Acid Oxidation SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article DE palladium; nanowires; attachment growth; kinetic control; polyols ID SHAPE-CONTROLLED SYNTHESIS; ORIENTED ATTACHMENT; FACILE SYNTHESIS; PALLADIUM NANOCRYSTALS; CATALYTIC-PROPERTIES; METAL NANOPARTICLES; GOLD NANOPARTICLES; SIZE; SILVER; REDUCTION AB Palladium wavy nanowires with an ultrathin diameter of 2 nm are synthesized using the polyol method without the involvement of any template. The success of this synthesis relies on the use of a suitable precursor that could be reduced instantaneously to generate a large number of small Pd nanoparticles. Due to a quick depletion of precursor, the small nanoparticles were unable to grow in size through atomic addition. In the case of low surface charges and high surface energies, these small nanoparticles were forced to coalesce into ultrathin nanowires with a wavy morphology via an attachment mechanism. Thanks to the unique structure and involvement of twin defects, the as-obtained Pd ultrathin nanowires show a catalytic current density of 2.5 times higher than the conventional Pd/C catalyst towards formic acid oxidation. This work not only offers a powerful route to the synthesis of nanowires through attachment-based growth but also opens the door to the rational design and fabrication of novel metal nanostructures with enhanced properties. C1 [Wang, Yi; Choi, Sang-Il; Zhao, Xin; Xie, Shuifen; Xia, Younan] Georgia Inst Technol, Wallace H Coulter Dept Biomed Engn, Atlanta, GA 30332 USA. [Wang, Yi; Choi, Sang-Il; Zhao, Xin; Xie, Shuifen; Xia, Younan] Emory Univ, Atlanta, GA 30332 USA. [Wang, Yi; Huang, Cheng Zhi] Southwest Univ, Educ Minist, Key Lab Luminescence & Real Time Anal, Sch Chem & Chem Engn, Chongqing 400715, Peoples R China. [Peng, Hsin-Chieh; Xia, Younan] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA. [Chi, Miaofang] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA. RP Wang, Y (reprint author), Georgia Inst Technol, Wallace H Coulter Dept Biomed Engn, Atlanta, GA 30332 USA. EM younan.xia@bme.gatech.edu RI Xie, Shuifen/H-4484-2013; Xia, Younan/E-8499-2011; Chi, Miaofang/Q-2489-2015 OI Xie, Shuifen/0000-0003-4283-6626; Chi, Miaofang/0000-0003-0764-1567 FU NSF [DMR-1215034]; Georgia Institute of Technology; China Scholarship Council (CSC); DOE-BES FX This work was supported in part by a grant from NSF (DMR-1215034) and startup funds from Georgia Institute of Technology. As jointly supervised Ph.D. candidates, Y.W. (from Southwest University) and S.X. (from Xiamen University) were also partially supported by Fellowships from the China Scholarship Council (CSC). Part of the electron microscopy work was performed at ORNL's Shared Research Equipment (ShaRE) User Program sponsored by DOE-BES. NR 47 TC 64 Z9 64 U1 22 U2 201 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1616-301X EI 1616-3028 J9 ADV FUNCT MATER JI Adv. Funct. Mater. PD JAN PY 2014 VL 24 IS 1 BP 131 EP 139 DI 10.1002/adfm.201302339 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 302GB UT WOS:000330589300014 ER PT J AU Chen, HP Peet, J Hu, S Azoulay, J Bazan, G Dadmun, M AF Chen, Huipeng Peet, Jeff Hu, Sheng Azoulay, Jason Bazan, Guillermo Dadmun, Mark TI The Role of Fullerene Mixing Behavior in the Performance of Organic Photovoltaics: PCBM in Low-Bandgap Polymers SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article DE low-bandgap polymers; PCBM; mixing behavior; organic photovoltaics ID HETEROJUNCTION SOLAR-CELLS; WALLED CARBON NANOTUBES; CHARGE-TRANSPORT; NONCOVALENT INTERACTIONS; PHOTOCURRENT GENERATION; CONJUGATED POLYMERS; MORPHOLOGY; EFFICIENCY; BLENDS; MISCIBILITY AB This manuscript reports the mixing behavior, interdiffusion, and depth profile of 1-[3-(methoxycarbonyl)propyl]-1-phenyl-[6,6]C-61 (PCBM):low-bandgap (LBG) polymer thin films that are formed by thermally annealing initial bilayers. The extent of mixing of PCBM is higher in polymers that include the 2,1,3-benzothiadiazole (BT) unit than in polymers that incorporate the 2,1,3-benzooxadiazole (BO) unit. This difference is ascribed to the enhanced mixing behavior of PCBM with the benzothiadiazole functionality than with benzooxadiazole functionality, which is attributed to preferred intermolecular interactions. The increased polymer/fullerene mixing is found to be crucial for optimal device performance. A decrease of polymer/fullerene mixing reduces the donor/acceptor interface, which lowers the probability of exciton dissociation and charge generation. Moreover, low PCBM mixing provides limited pathways for electron transport out of a miscible region, due to long distances between adjacent PCBM in such a miscible phase. This inhibits electron transport and increases the recombination of free charge carriers, resulting in a decrease in short circuit current and device performance. These results further exemplify the importance of the thermodynamic mixing behavior of the polymer:fullerene pair in designing next-generation conjugated polymers for organic photovoltaic (OPV) applications, as this controls the final morphology of the OPV active layer. C1 [Chen, Huipeng; Dadmun, Mark] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Dadmun, Mark] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Peet, Jeff] Konarka Technol, Lowell, MA 01852 USA. [Hu, Sheng] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Azoulay, Jason; Bazan, Guillermo] Univ Calif Santa Barbara, Ctr Polymers & Organ Solids, Santa Barbara, CA 93016 USA. RP Chen, HP (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RI Chen, Huipeng/G-4019-2012; Bazan, Guillermo/B-7625-2014 FU Sustainable Energy Education Research Center; Joint Institute for Neutron Sciences at the University of Tennessee; National Science Foundation [DMR-1005987]; Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX The authors wish to acknowledge the Sustainable Energy Education Research Center and the Joint Institute for Neutron Sciences at the University of Tennessee, as well as the National Science Foundation (DMR-1005987) for support of this project. M.D.D. also acknowledges the support of the Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. The support of the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy, who sponsors the Oak Ridge National Laboratory Spallation Neutron Source is gratefully acknowledged. Figures 3 and 4 were corrected on September 13, 2013. NR 50 TC 27 Z9 27 U1 0 U2 56 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1616-301X EI 1616-3028 J9 ADV FUNCT MATER JI Adv. Funct. Mater. PD JAN PY 2014 VL 24 IS 1 BP 140 EP 150 DI 10.1002/adfm.201300862 PG 11 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 302GB UT WOS:000330589300015 ER PT J AU Young, KL Ross, MB Blaber, MG Rycenga, M Jones, MR Zhang, C Senesi, AJ Lee, B Schatz, GC Mirkin, CA AF Young, Kaylie L. Ross, Michael B. Blaber, Martin G. Rycenga, Matthew Jones, Matthew R. Zhang, Chuan Senesi, Andrew J. Lee, Byeongdu Schatz, George C. Mirkin, Chad A. TI Using DNA to Design Plasmonic Metamaterials with Tunable Optical Properties SO ADVANCED MATERIALS LA English DT Article DE noble metals; nanoparticles; DNA; plasmonic materials; metamaterials; electrodynamics simulations; structure-property relationships ID DISCRETE-DIPOLE APPROXIMATION; PROGRAMMABLE ATOM EQUIVALENTS; NANOPARTICLE SUPERLATTICES; ELECTROMAGNETIC SCATTERING; SILVER NANOSTRUCTURES; METAL NANOPARTICLES; GOLD NANOPARTICLES; AGGREGATE; CLOAKING; SPHERES C1 [Young, Kaylie L.; Ross, Michael B.; Blaber, Martin G.; Rycenga, Matthew; Zhang, Chuan; Senesi, Andrew J.; Schatz, George C.; Mirkin, Chad A.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Young, Kaylie L.; Ross, Michael B.; Blaber, Martin G.; Rycenga, Matthew; Zhang, Chuan; Senesi, Andrew J.; Schatz, George C.; Mirkin, Chad A.] Northwestern Univ, Int Inst Nanotechnol, Evanston, IL 60208 USA. [Jones, Matthew R.; Mirkin, Chad A.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Lee, Byeongdu] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. RP Schatz, GC (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM schatz@chem.northwestern.edu; chadnano@northwestern.edu RI Zhang, Chuan/B-4349-2014; Mirkin, Chad/E-3911-2010; OI Zhang, Chuan/0000-0003-2981-0923; Ross, Michael/0000-0002-2511-0594; Lee, Byeongdu/0000-0003-2514-8805; Jones, Matthew/0000-0002-9289-291X FU AFOSR MURI [FA9550-11-1-0275]; Department of Energy Office (DOE) through the Northwestern University Nonequilibrium Energy Research Center [DE-SC0000989]; AFOSR [FA9550-09-1-0294, FA9550-12-1-0280]; NSF/MRSEC [DMR-1121262, DMR-0520513]; NDSEG graduate fellowships; NSF through the Graduate Research Fellowship Program (GRFP); Office of Basic Energy Sciences; US DOE [DE-AC02-06CH11357] FX C.A.M. and G.C.S. acknowledge support from AFOSR MURI Award FA9550-11-1-0275 and the Department of Energy Office (DOE Award DE-SC0000989) through the Northwestern University Nonequilibrium Energy Research Center. C.A.M. also acknowledges support from AFOSR Awards FA9550-09-1-0294 and FA9550-12-1-0280 and NSF/MRSEC award DMR-1121262. G.C.S. also acknowledges support from NSF/MRSEC award DMR-0520513. K.L.Y. and M.B.R. gratefully acknowledge support through NDSEG graduate fellowships. K.L.Y. and M.R.J. gratefully acknowledge support from the NSF through the Graduate Research Fellowship Program (GRFP). Use of the Advanced Photon Source was supported by the Office of Basic Energy Sciences, US DOE under Contract DE-AC02-06CH11357. Electron microscopy was carried out in the Electron Probe Instrumentation Center facility of the Northwestern University Atomic and Nanoscale Characterization Experimental Center. NR 63 TC 61 Z9 61 U1 7 U2 151 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 JAN PY 2014 VL 26 IS 4 BP 653 EP 659 DI 10.1002/adma.201302938 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 302IW UT WOS:000330599200011 PM 24166990 ER PT J AU Chang, KH Warland, JS Bartlett, PA Arain, AM Yuan, FM AF Chang, Kuo-Hsien Warland, Jon S. Bartlett, Paul A. Arain, Altaf M. Yuan, Fengming TI A Simple Crop Phenology Algorithm in the Land Surface Model CN-CLASS SO AGRONOMY JOURNAL LA English DT Article ID NET ECOSYSTEM PRODUCTIVITY; BIOCHEMICALLY BASED MODEL; NITROUS-OXIDE EMISSIONS; EXPOLINEAR GROWTH-MODEL; TEMPERATURE RESPONSE; CARBON ALLOCATION; VEGETATION MODEL; CONIFER FOREST; WHEAT ROTATION; CLIMATE MODEL AB Land surface models are useful tools for estimating the contribution and response to climate change of C dynamics in various terrestrial ecosystems. In many land surface models, plant phenological algorithms are incorporated based on field studies in forests. However, to simulate adequately the C cycle over a large area, there is a need to include and validate algorithms for other ecosystems. The Carbon and Nitrogen-coupled Canadian Land Surface Scheme (CN-CLASS) is a land surface model that has been applied successfully to the study of C stocks in forest ecosystems. The objective of this study is to incorporate a simple crop phenology algorithm into CN-CLASS and validate its ability to simulate C cycles at an agricultural site in southern Ontario, Canada. The model was validated on a corn crop (Zea mays L.) in 2005 and 2008 based on measurements of aboveground biomass and net ecosystem productivity (NEP), as well as a well-tested agricultural model, DayCENT (the daily time-step version of the CENTURY model). The modified CN-CLASS showed similar dynamics of biomass allocation compared with field measurements and DayCENT simulations. Regression analysis indicated that the modifications improved the NEP simulation for a corn field, with the coefficient of determination (R-2) relating simulated and observed NEP increasing from 0.51 in the original CN-CLASS to 0.78 in the modified model. Other crop species could be further validated to expand the model application to crop rotation studies and large areas covered by forests and crop fields in consideration of land management practices. C1 [Chang, Kuo-Hsien; Warland, Jon S.] Univ Guelph, Sch Environm Sci, Guelph, ON N1G 2W1, Canada. [Bartlett, Paul A.] Environm Canada, Climate Proc Sect, Toronto, ON M3H 5T4, Canada. [Arain, Altaf M.] McMaster Univ, Sch Geog & Earth Sci, Hamilton, ON L8S 4L8, Canada. [Yuan, Fengming] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. RP Chang, KH (reprint author), Univ Guelph, Sch Environm Sci, Guelph, ON N1G 2W1, Canada. EM kuohsien.chang@utoronto.ca OI Arain, M. Altaf/0000-0002-1433-5173 NR 67 TC 0 Z9 0 U1 0 U2 15 PU AMER SOC AGRONOMY PI MADISON PA 677 S SEGOE RD, MADISON, WI 53711 USA SN 0002-1962 EI 1435-0645 J9 AGRON J JI Agron. J. PD JAN-FEB PY 2014 VL 106 IS 1 BP 297 EP 308 DI 10.2134/agronj2013.0164 PG 12 WC Agronomy SC Agriculture GA 300JM UT WOS:000330460200034 ER PT J AU Anderson, TJ Jones, RW Ai, YF Houk, RS Jane, JL Zhao, YS Birt, DF McClelland, JF AF Anderson, Timothy J. Jones, Roger W. Ai, Yongfeng Houk, Robert S. Jane, Jay-lin Zhao, Yinsheng Birt, Diane F. McClelland, John F. TI High-resolution time-of-flight mass spectrometry fingerprinting of metabolites from cecum and distal colon contents of rats fed resistant starch SO ANALYTICAL AND BIOANALYTICAL CHEMISTRY LA English DT Article DE Resistant starch; Mass spectrometry; Metabolites; PLS-DA ID CLASS ANALOGY SIMCA; DIETARY FIBER; MICROBIOTA; AMYLOSE; GUT; MS; CLASSIFICATION; METABOLOMICS; METABONOMICS; PREBIOTICS AB Time-of-flight mass spectrometry along with statistical analysis was utilized to study metabolic profiles among rats fed resistant starch (RS) diets. Fischer 344 rats were fed four starch diets consisting of 55 % (w/w, dbs) starch. A control starch diet consisting of corn starch was compared against three RS diets. The RS diets were high-amylose corn starch (HA7), HA7 chemically modified with octenyl succinic anhydride, and stearic-acid-complexed HA7 starch. A subgroup received antibiotic treatment to determine if perturbations in the gut microbiome were long lasting. A second subgroup was treated with azoxymethane (AOM), a carcinogen. At the end of the 8-week study, cecal and distal colon content samples were collected from the sacrificed rats. Metabolites were extracted from cecal and distal colon samples into acetonitrile. The extracts were then analyzed on an accurate-mass time-of-flight mass spectrometer to obtain their metabolic profile. The data were analyzed using partial least-squares discriminant analysis (PLS-DA). The PLS-DA analysis utilized a training set and verification set to classify samples within diet and treatment groups. PLS-DA could reliably differentiate the diet treatments for both cecal and distal colon samples. The PLS-DA analyses of the antibiotic and no antibiotic-treated subgroups were well classified for cecal samples and modestly separated for distal colon samples. PLS-DA analysis had limited success separating distal colon samples for rats given AOM from those not treated; the cecal samples from AOM had very poor classification. Mass spectrometry profiling coupled with PLS-DA can readily classify metabolite differences among rats given RS diets. C1 [Anderson, Timothy J.; Jones, Roger W.; Houk, Robert S.; McClelland, John F.] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. [Anderson, Timothy J.; Houk, Robert S.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Ai, Yongfeng; Jane, Jay-lin; Zhao, Yinsheng; Birt, Diane F.] Iowa State Univ, Dept Food Sci & Human Nutr, Ames, IA 50011 USA. [McClelland, John F.] Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA. RP Anderson, TJ (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA. EM timma@iastate.edu FU Iowa State University Plant Sciences Institute; Department of Agriculture, CSREES [2009-65503-05798]; Iowa State University [DE-AC02-07CH11358] FX We would like to thank Dr. Gregory J. Phillips for the use of his lab to extract the fecal metabolites (Department of Veterinary Science and Medicine, Iowa State University). We would also like to give our appreciation to Herman S. Sahota for the use of custom software to average mass spectra (Department of Computer Science, Iowa State University). This project was supported by the Iowa State University Plant Sciences Institute and supported in part by the Department of Agriculture, CSREES award number 2009-65503-05798. This research was performed in part at the Ames Laboratory. Ames Laboratory is operated for the US Department of Energy by Iowa State University under contract number DE-AC02-07CH11358. NR 56 TC 2 Z9 2 U1 4 U2 34 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1618-2642 EI 1618-2650 J9 ANAL BIOANAL CHEM JI Anal. Bioanal. Chem. PD JAN PY 2014 VL 406 IS 3 BP 745 EP 756 DI 10.1007/s00216-013-7523-8 PG 12 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA 288QD UT WOS:000329625800010 PM 24306331 ER PT J AU Grigoriu, M Field, RV AF Grigoriu, M. Field, R. V., Jr. TI A method for analysis of linear dynamic systems driven by stationary non-Gaussian noise with applications to turbulence-induced random vibration SO APPLIED MATHEMATICAL MODELLING LA English DT Article DE Non-Gaussian models; Random vibration; Stochastic processes; Turbulence ID RANDOM-FIELDS; PRESSURE-FLUCTUATIONS; SIMULATION; CHAOS; MODEL; POLYNOMIALS; EXPANSION; PLATES; FLOW AB A method is developed for approximating the properties of the state of a linear dynamic system driven by a broad class of non-Gaussian noise, namely, by polynomials of filtered Gaussian processes. The method involves four steps. First, the mean and correlation functions of the state of the system are calculated from those of the input noise. Second, higher order moments of the state are calculated based on Ito's formula for continuous semimartingales. It is shown that equations governing these moments are closed, so that moment of any order of the state can be calculated exactly. Third, a conceptually simple technique, which resembles the Galerkin method for solving differential equations, is proposed for constructing approximations for the marginal distribution of the state from its moments. Fourth, translation models are calibrated to representations of the marginal distributions of the state as well as its second moment properties. The resulting models can then be utilized to estimate properties of the state, such as the mean rate at which the state exits a safe set. The implementation of the proposed method is demonstrated by numerous examples, including the turbulence-induced random vibration of a flexible plate. (C) 2013 Elsevier Inc. All rights reserved. C1 [Grigoriu, M.] Cornell Univ, Ithaca, NY 14853 USA. [Field, R. V., Jr.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Field, RV (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mdg12@cornell.edu; rvfield@sandia.gov OI Field, Richard/0000-0002-2765-7032 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] 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. NR 36 TC 1 Z9 2 U1 0 U2 7 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0307-904X EI 1872-8480 J9 APPL MATH MODEL JI Appl. Math. Model. PD JAN 1 PY 2014 VL 38 IS 1 BP 336 EP 354 DI 10.1016/j.apm.2013.05.055 PG 19 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA 300UW UT WOS:000330490500024 ER PT J AU Rosenfeld, D Chemke, R Prather, K Suski, K Comstock, JM Schmid, B Tomlinson, J Jonsson, H AF Rosenfeld, Daniel Chemke, Rei Prather, Kimberly Suski, Kaitlyn Comstock, Jennifer M. Schmid, Beat Tomlinson, Jason Jonsson, Haflidi TI Polluting of winter convective clouds upon transition from ocean inland over central California: Contrasting case studies SO ATMOSPHERIC RESEARCH LA English DT Article DE Cloud-aerosol interactions; Precipitation suppression ID OROGRAPHIC PRECIPITATION SUPPRESSION; MASS-SPECTRAL SIGNATURES; AIR-POLLUTION; CHEMICAL-CHARACTERIZATION; SOUTHERN CALIFORNIA; VEHICLE EMISSIONS; MIXING STATE; PARTICLES; AEROSOLS; SPECTROMETRY AB In-situ aircraft measurements of aerosol chemical and cloud microphysical properties were conducted during the CalWater campaign in February and March 2011 over the Sierra Nevada Mountains and the coastal waters of central California. The main objective was to elucidate the impacts of aerosol properties on clouds and precipitation forming processes. In order to accomplish this, we compared contrasting cases of clouds that ingested aerosols from different sources. The results showed that clouds containing pristine oceanic air had low cloud drop concentrations and started to develop rain 500 m above their base. This occurred both over the ocean and over the Sierra Nevada, mainly in the early morning when the radiatively cooled stable continental boundary layer was decoupled from the cloud base. Supercooled rain dominated the precipitation that formed in growing convective clouds in the pristine air, up to the -21 degrees C isotherm level. A contrasting situation was documented in the afternoon over the foothills of the Sierra Nevada, when the clouds ingested high pollution aerosol concentrations produced in the Central Valley. This led to slow growth of the cloud drop effective radius with height and suppressed and even prevented the initiation of warm rain while contributing to the development of ice hydrometeors in the form of graupel. Our results show that cloud condensation and ice nuclei were the limiting factors that controlled warm rain and ice processes, respectively, while the unpolluted clouds in the same air mass produced precipitation quite efficiently. These findings provide the motivation for deeper investigations into the nature of the aerosols seeding clouds. (C) 2013 Elsevier B.V. All rights reserved. C1 [Rosenfeld, Daniel; Chemke, Rei] Hebrew Univ Jerusalem, IL-91904 Jerusalem, Israel. [Prather, Kimberly; Suski, Kaitlyn] Univ Calif San Diego, San Diego, CA 92103 USA. [Comstock, Jennifer M.; Schmid, Beat; Tomlinson, Jason] Pacific NW Natl Lab, Richland, WA 99352 USA. [Jonsson, Haflidi] Naval Postgrad Sch, Monterey, CA USA. RP Rosenfeld, D (reprint author), Hebrew Univ Jerusalem, Inst Earth Sci, IL-91904 Jerusalem, Israel. EM daniel.rosenfeld@huji.ac.il RI Rosenfeld, Daniel/F-6077-2016; Prather, Kimberly/A-3892-2008 OI Rosenfeld, Daniel/0000-0002-0784-7656; Prather, Kimberly/0000-0003-3048-9890 FU California Energy Commission (CEC); CEC; U.S. Department of Energy (DOE) Office of Science (BER) Atmospheric System Research program FX The CalWater project was funded by the California Energy Commission (CEC). The G-1 aircraft was operated by the Pacific Northwest National Laboratory with funds from CEC. The PI of the CalWater project is Dr. Kimberly Prather. I thank the many people who worked hard to fund, plan and execute the field campaign. Special thanks are due to the aircraft scientists and pilots. This study was partially supported by the U.S. Department of Energy (DOE) Office of Science (BER) Atmospheric System Research program. NR 46 TC 5 Z9 5 U1 3 U2 17 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0169-8095 EI 1873-2895 J9 ATMOS RES JI Atmos. Res. PD JAN PY 2014 VL 135 BP 112 EP 127 DI 10.1016/j.atmosres.2013.09.006 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 296RR UT WOS:000330203600009 ER PT J AU Tsiamis, G Karpouzas, D Cherif, A Mavrommatis, K AF Tsiamis, George Karpouzas, Dimitrios Cherif, Ameur Mavrommatis, Konstantinos TI Microbial Diversity for Biotechnology SO BIOMED RESEARCH INTERNATIONAL LA English DT Editorial Material C1 [Tsiamis, George] Univ Patras, Dept Environm & Nat Resources Management, Agrinion 30100, Greece. [Karpouzas, Dimitrios] Univ Thessaly, Dept Biochem & Biotechnol, Larisa 41221, Greece. [Cherif, Ameur] Univ Manouba, Higher Inst Biotechnol, Biotechpole Sidi Thabet, Ariana 2020, Tunisia. [Mavrommatis, Konstantinos] DOE Joint Genome Inst, Walnut Creek, CA 94598 USA. RP Tsiamis, G (reprint author), Univ Patras, Dept Environm & Nat Resources Management, 2 Seferi St, Agrinion 30100, Greece. EM gtsiamis@upatras.gr OI Cherif, Ameur/0000-0001-7310-3842 NR 0 TC 0 Z9 0 U1 1 U2 7 PU HINDAWI PUBLISHING CORPORATION PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 2314-6133 EI 2314-6141 J9 BIOMED RES INT JI Biomed Res. Int. PY 2014 AR 845972 DI 10.1155/2014/845972 PG 3 WC Biotechnology & Applied Microbiology; Medicine, Research & Experimental SC Biotechnology & Applied Microbiology; Research & Experimental Medicine GA 303ZL UT WOS:000330714700001 ER PT S AU Wang, WH Himeda, Y Muckerman, JT Fujita, E AF Wang, Wan-Hui Himeda, Yuichiro Muckerman, James T. Fujita, Etsuko BE Aresta, M Eldik, RV TI Interconversion of CO2/H-2 and Formic Acid Under Mild Conditions in Water: Ligand Design for Effective Catalysis SO CO2 CHEMISTRY SE Advances in Inorganic Chemistry LA English DT Review; Book Chapter DE CO2 hydrogenation; Dehydrogenation of formic acid; Ir complexes; Proton-responsive ligands; H-2 storage; Bioinspired catalysts ID SUPERCRITICAL CARBON-DIOXIDE; AQUEOUS HYDROGEN CARBONATE; HALF-SANDWICH COMPLEXES; HOMOGENEOUS HYDROGENATION; ELECTROCATALYTIC REDUCTION; AMBIENT-TEMPERATURE; RUTHENIUM CATALYSTS; MECHANISTIC INSIGHT; PHOSPHINE COMPLEXES; BASE-EQUILIBRIUM AB Recent significant progress in the homogeneous catalytic hydrogenation of CO2 to formate (the conjugate base of formic acid) and dehydrogenation of formic acid in various solvents including water is summarized. While formic acid is not the perfect H-2 storage solution, many researchers consider it better than other methods at this time because the interconversion of CO2 and formic acid can take place cleanly to form H-2 without detectable CO under mild conditions. In this chapter, we explain how inspirations from biological systems guide us to design homogeneous transition-metal catalysts for carrying out the interconversion of CO2 and formate under ambient conditions in environmentally benign and economically desirable water solvent. C1 [Wang, Wan-Hui; Himeda, Yuichiro] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki, Japan. [Wang, Wan-Hui; Himeda, Yuichiro] Japan Sci & Technol Agcy, Kawaguchi, Saitama, Japan. [Muckerman, James T.; Fujita, Etsuko] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Wang, WH (reprint author), Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki, Japan. RI Himeda, Yuichiro/E-8613-2014; Wang, Wan-Hui/J-8773-2012 OI Wang, Wan-Hui/0000-0002-5943-4589 NR 103 TC 14 Z9 14 U1 14 U2 134 PU ELSEVIER ACADEMIC PRESS INC PI SAN DIEGO PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA SN 0898-8838 BN 978-0-12-420221-4 J9 ADV INORG CHEM JI Adv. Inorg. Chem. PY 2014 VL 66 BP 189 EP 222 DI 10.1016/B978-0-12-420221-4.00006-8 PG 34 WC Chemistry, Inorganic & Nuclear SC Chemistry GA BJT80 UT WOS:000330331800006 ER PT J AU Williams, TO AF Williams, Todd O. TI A new, unified, theoretical framework for the formulation of general, nonlinear, single-scale shell theories SO COMPOSITE STRUCTURES LA English DT Article DE Laminated shells; Single-scale shell theory; Delamination; History-dependence; Non linearity; Unified laminated structure theory ID PLATE THEORIES; COMPOSITE PLATES; LAMINATED PLATES; DELAMINATIONS; THICK AB A new, general theoretical framework for the generation of single-scale shell theories is presented. The framework is developed for application to the analysis of the general laminated and monolithic shells. The proposed framework is intended to allow the accurate prediction of the effects of material nonlinearity and wave propagation effects through the thickness of a shell. The starting point for the framework is a general, single-scale description of the displacement field expressed in terms of arbitrary expansion functions through the thickness of the shell. The functional forms and orders for the expansion functions in the displacement field representation are arbitrary. The development of the governing equations for the theory is carried out using the general nonlinear equations of continuum mechanics referenced to the initial configuration within the context of general coordinate systems. The equations of motion and the lateral surface boundary conditions for the theory are derived using the method of moments over the domain of the expansion functions. The (arbitrary) top and bottom surface boundary conditions (BCs) are satisfied exactly. The interfacial constraints (continuity of tractions and (dis) continuity of displacements) are also satisfied exactly. Delamination effects are incorporated into the theory through the use of arbitrary functions relating the displacement jumps to appropriate state variables. These functions can be changed without the need for reformulation of the governing equations. The theory is formulated in a sufficiently general fashion that any type of history-dependent material model can be used to describe the history-dependent behavior of the material composing a layer without the need to reformulate the theory. The theoretical framework is unified in the sense that any type of desired single scale shell (smear/equivalent single layer (ESL), discrete layer, or zig-zag) theory can be obtained through suitable specialization of the framework. In the case of a smeared or ESL representation the domain of the displacement representation applies across the entire thickness of the shell. To generate a zig-zag theory within the context of the proposed framework is simply a matter of carrying out the interfacial analysis appropriate to the zig-zag assumptions and substituting the resulting displacement representation into the framework and then proceeding as with a smeared/ESL theory. In the case of a discrete layer analysis the displacement representations applies across each of the individual domains. The domains may correspond to several layers, a lamina, or a sublamina. Thus, the framework represents a comprehensive approach to modeling shells. The predictions of the theory are compared with the results obtained from an exact elastic solution for the static response of a sphere and the exact elastic solution for the dynamic response of monolithic sphere. Both exact solutions are based on the assumptions of spherically symmetric boundary conditions. It is shown that the theory is capable of providing accurate predictions for the pointwise (displacement, strain, and stress) fields distributions in laminated and monolithic shells. Furthermore, it is shown that the behavior of the theory is self-convergent and thus increasing the order of the analysis always converges the predictions to the correct answer. Published by Elsevier Ltd. C1 Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Williams, TO (reprint author), Los Alamos Natl Lab, Div Theoret, T-3, Los Alamos, NM 87545 USA. EM oakhill@lanl.gov FU National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; Joint DOE and Department of Defense (DoD) Munitions Technology Development Program FX 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 as well as the Joint DOE and Department of Defense (DoD) Munitions Technology Development Program. NR 45 TC 4 Z9 4 U1 0 U2 4 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0263-8223 EI 1879-1085 J9 COMPOS STRUCT JI Compos. Struct. PD JAN PY 2014 VL 107 BP 544 EP 558 DI 10.1016/j.compstruct.2013.07.052 PG 15 WC Materials Science, Composites SC Materials Science GA 300WC UT WOS:000330493700052 ER PT J AU Lin, L Lu, JF Shao, SH AF Lin, Lin Lu, Jianfeng Shao, Sihong TI Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics SO ENTROPY LA English DT Article DE ab initio molecular dynamics; self-consistent field iteration; time reversibility; stability ID DENSITY-FUNCTIONAL THEORY; CAR-PARRINELLO METHOD; DIELECTRIC-CONSTANT; SIMULATIONS; ITERATION; CONVERGENCE; INTEGRATION; EQUATIONS; SYSTEMS AB We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition, as well as the accuracy of TRBOMD for computing physical properties, such as the phonon frequency obtained from the molecular dynamics simulation. We connect and compare TRBOMD with Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one-dimensional model for Kohn-Sham density functional theory. C1 [Lin, Lin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Lu, Jianfeng] Duke Univ, Dept Math, Durham, NC 27708 USA. [Lu, Jianfeng] Duke Univ, Dept Phys, Durham, NC 27708 USA. [Shao, Sihong] Peking Univ, LMAM, Beijing 100871, Peoples R China. [Shao, Sihong] Peking Univ, Sch Math Sci, Beijing 100871, Peoples R China. RP Shao, SH (reprint author), Peking Univ, LMAM, Beijing 100871, Peoples R China. EM linlin@lbl.gov; jianfeng@math.duke.edu; sihong@math.pku.edu.cn OI Lu, Jianfeng/0000-0001-6255-5165 FU Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under the US Department of Energy [DE-AC02-05CH11231]; Scientific Discovery through Advanced Computing (SciDAC) program; US Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences; Alfred P. Sloan Foundation; National Science Foundation; National Natural Science Foundation of China [11101011, 91330110]; Specialized Research Fund for the Doctoral Program of Higher Education [20110001120112] FX This work was partially supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under the US Department of Energy contract number DE-AC02-05CH11231 and the Scientific Discovery through Advanced Computing (SciDAC) program funded by the US Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences (L. L.), the Alfred P. Sloan Foundation and the National Science Foundation (J.L.), the National Natural Science Foundation of China under the Grant Nos. 11101011 and 91330110 and the Specialized Research Fund for the Doctoral Program of Higher Education under the Grant No. 20110001120112 (S. S.). The authors would also like to thank the referees for many useful suggestions. NR 41 TC 10 Z9 10 U1 0 U2 11 PU MDPI AG PI BASEL PA POSTFACH, CH-4005 BASEL, SWITZERLAND SN 1099-4300 J9 ENTROPY-SWITZ JI Entropy PD JAN PY 2014 VL 16 IS 1 BP 110 EP 137 DI 10.3390/e16010110 PG 28 WC Physics, Multidisciplinary SC Physics GA 298RA UT WOS:000330340800006 ER PT J AU Morales, MA Clay, R Pierleoni, C Ceperley, DM AF Morales, Miguel A. Clay, Raymond Pierleoni, Carlo Ceperley, David M. TI First Principles Methods: A Perspective from Quantum Monte Carlo SO ENTROPY LA English DT Article DE quantum Monte Carlo; first-principles simulations; hydrogen; Coupled Electron-Ion Monte Carlo; high pressure ID DENSITY-FUNCTIONAL THEORY; EQUATION-OF-STATE; HARTREE-FOCK PSEUDOPOTENTIALS; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; GROUND-STATE; METALLIC HYDROGEN; SOLID HYDROGEN; HIGH-PRESSURE; 1ST-PRINCIPLES CALCULATIONS AB Quantum Monte Carlo methods are among the most accurate algorithms for predicting properties of general quantum systems. We briefly introduce ground state, path integral at finite temperature and coupled electron-ion Monte Carlo methods, their merits and limitations. We then discuss recent calculations using these methods for dense liquid hydrogen as it undergoes a molecular/atomic (metal/insulator) transition. We then discuss a procedure that can be used to assess electronic density functionals, which in turn can be used on a larger scale for first principles calculations and apply this technique to dense hydrogen and liquid water. C1 [Morales, Miguel A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Clay, Raymond; Ceperley, David M.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Pierleoni, Carlo] Univ Aquila, Dipartimento Sci Fis & Chim, I-67100 Laquila, Italy. [Pierleoni, Carlo] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy. RP Pierleoni, C (reprint author), Univ Aquila, Dipartimento Sci Fis & Chim, Via Vetoio 10, I-67100 Laquila, Italy. EM moralessilva2@llnl.gov; rcclay2@illinois.edu; carlo.pierleoni@aquila.infn.it; ceperley@uiuc.edu RI Pierleoni, Carlo/D-5519-2016 OI Pierleoni, Carlo/0000-0001-9188-3846 FU U.S. Department of Energy at the Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; LDRD [13-LW-004]; Basic Energy Science (BES), DOE through the Predictive Theory and Modeling for Materials and Chemical Science program; DOE [DE-NA0001789]; Italian Institute of Technology (IIT) under the SEED project [259]; PRACE Project [2011050781] FX Miguel Angel Morales was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344, by LDRD Grant No. 13-LW-004 and by the Basic Energy Science (BES), DOE through the Predictive Theory and Modeling for Materials and Chemical Science program, D. M. C. and R. C. were supported by the DOE grant DE-NA0001789 and C. P. by the Italian Institute of Technology (IIT) under the SEED project grant number 259 SIMBEDD Advanced Computational Methods for Biophysics, Drug Design and Energy Research. Computer resources have been provided by the US DOE INCITE program, Lawrence Livermore National Laboratory through the 7th Institutional Unclassified Computing Grand Challenge program and PRACE Project No. 2011050781. NR 122 TC 13 Z9 13 U1 0 U2 43 PU MDPI AG PI BASEL PA POSTFACH, CH-4005 BASEL, SWITZERLAND SN 1099-4300 J9 ENTROPY-SWITZ JI Entropy PD JAN PY 2014 VL 16 IS 1 BP 287 EP 321 DI 10.3390/e16010287 PG 35 WC Physics, Multidisciplinary SC Physics GA 298RA UT WOS:000330340800013 ER PT J AU Marcillo, O Arrowsmith, S Whitaker, R Anderson, D Nippress, A Green, DN Drob, D AF Marcillo, Omar Arrowsmith, Stephen Whitaker, Rod Anderson, Dale Nippress, Alexandra Green, David N. Drob, Douglas TI Using physics-based priors in a Bayesian algorithm to enhance infrasound source location SO GEOPHYSICAL JOURNAL INTERNATIONAL LA English DT Article DE Probability distributions; Guided waves; Acoustic properties ID PROPAGATION; ATMOSPHERE; EXPLOSIONS; MORPHOLOGY; WAVES AB We show improvements in the precision of the Bayesian infrasound source localization (BISL) method by incorporating semi-empirical model-based prior information. Given a set of back-azimuths and delay times at >= 2 arrays, BISL scans a parameter space (that comprises the horizontal coordinates, celerity and origin time) for the most likely solution. A key element of BISL is its flexibility; the method allows the incorporation of prior information to constrain the parameters. Our research focuses on generating model-based propagation catalogues using a comprehensive set of atmospheric scenarios, extracting celerity distributions based on range and azimuth from the catalogues and using these distributions as prior probability density functions to enhance the location solution from BISL. To illustrate the improvements in source location precision, we compare the BISL results computed using uniform celerity distribution priors with those using enhanced priors; as applied to: (1) a set of events recorded across a regional network and (2) a large accidental chemical explosion recorded by six infrasound arrays in Eurasia. Finally, we discuss efforts to improve the numerical implementation of BISL by expanding the parameter space to cover a richer set of parameters that can include station-specific celerity distributions. C1 [Marcillo, Omar; Arrowsmith, Stephen; Whitaker, Rod; Anderson, Dale] Los Alamos Natl Lab, Geophys Grp, Los Alamos, NM 87545 USA. [Nippress, Alexandra; Green, David N.] AWE Blacknest, Reading, Berks, England. [Drob, Douglas] US Naval Res Lab, Space Sci Div, Washington, DC 20375 USA. RP Marcillo, O (reprint author), Los Alamos Natl Lab, Geophys Grp, POB 1663, Los Alamos, NM 87545 USA. EM omarcillo@lanl.gov RI Drob, Douglas/G-4061-2014 OI Drob, Douglas/0000-0002-2045-7740 FU U.S. Department of Energy by Los Alamos National Laboratory; Office of Naval Research FX We thank Leslie Casey for funding this work. This work was completed under the auspices of the U.S. Department of Energy by Los Alamos National Laboratory. DPD acknowledges support from Office of Naval Research. The GEOS-5 data utilized in conjunction with other data sources in the NRL G2S atmospheric specification for the two examples was provided by the Global Modeling and Assimilation Office (GMAO) at NASA Goddard Space Flight Center through the online data portal in the NASA Center for Climate Simulation. The NOAA GFS, also utilized in the G2S specifications, was obtained from NOAA's National Operational Model Archive and Distribution System (NOMADS), which is maintained at NOAA's National Climatic Data Center (NCDC). We would like to thank Junghyun Park and Brian Stump for providing us with the information for the events used in Section 4.1. NR 35 TC 9 Z9 9 U1 0 U2 8 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0956-540X EI 1365-246X J9 GEOPHYS J INT JI Geophys. J. Int. PD JAN PY 2014 VL 196 IS 1 BP 375 EP 385 DI 10.1093/gji/ggt353 PG 11 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 301MH UT WOS:000330535900026 ER PT J AU Blume-Kohout, R Croke, S Gottesman, D AF Blume-Kohout, Robin Croke, Sarah Gottesman, Daniel TI Streaming Universal Distortion-Free Entanglement Concentration SO IEEE TRANSACTIONS ON INFORMATION THEORY LA English DT Article DE Entanglement concentration; partially entangled states; quantum algorithms; quantum information; sequential coding ID UNBIASED RANDOM SEQUENCE; BIASED COIN; QUANTUM; CHANNELS AB This paper presents a streaming (sequential) protocol for universal entanglement concentration at the Shannon bound. Alice and Bob begin with N identical (but unknown) two-qubit pure states, each containing E ebits of entanglement. They each run a reversible algorithm on their qubits, and end up with Y perfect EPR pairs, where Y = NE +/- O(root N). Our protocol is streaming, so the N input systems are fed in one at a time, and perfect EPR pairs start popping out almost immediately. It matches the optimal block protocol exactly at each stage, so the average yield after n inputs is < Y > = nE - O(log n). So, somewhat surprisingly, there is no tradeoff between yield and lag-our protocol optimizes both. In contrast, the optimal N-qubit block protocol achieves the same yield, but since no EPR pairs are produced until the entire input block is read, its lag is O(N). Finally, our algorithm runs in O(log N) space, so a lot of entanglement can be efficiently concentrated using a very small (e. g., current or near-future technology) quantum processor. Along the way, we find an optimal streaming protocol for extracting randomness from classical i.i.d. sources and a more space-efficient implementation of the Schur transform. C1 [Blume-Kohout, Robin] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Croke, Sarah] Univ Glasgow, Sch Phys & Astron, Glasgow G12 8QQ, Lanark, Scotland. [Gottesman, Daniel] Perimeter Inst Theoret Phys, Waterloo, ON N2L2Y5, Canada. RP Blume-Kohout, R (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. EM robin@blumekohout.com; sarah.croke@glasgow.ac.uk; dgottesman@perimeterinstitute.ca FU Government of Canada through Industry Canada; Province of Ontario through the Ministry of Research and Innovation; CIFAR; NSERC FX This work was supported in part by the Government of Canada through Industry Canada and in part by the Province of Ontario through the Ministry of Research and Innovation. D. Gottesman was supported in part by CIFAR and in part by the NSERC. NR 28 TC 2 Z9 2 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9448 EI 1557-9654 J9 IEEE T INFORM THEORY JI IEEE Trans. Inf. Theory PD JAN PY 2014 VL 60 IS 1 BP 334 EP 350 DI 10.1109/TIT.2013.2292135 PG 17 WC Computer Science, Information Systems; Engineering, Electrical & Electronic SC Computer Science; Engineering GA 297VG UT WOS:000330282600025 ER PT J AU Jain, N Liu, CK Hawkett, BS Warr, GG Hamilton, WA AF Jain, N. Liu, C. K. Hawkett, B. S. Warr, G. G. Hamilton, W. A. TI Application of small-angle neutron scattering to the study of forces between magnetically chained monodisperse ferrofluid emulsion droplets SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID REFRACTIVE OPTICS; CRYSTALLIZATION; NANOPARTICLES; RESOLUTION AB The optical magnetic chaining technique (MCT) developed by Leal-Calderon, Stora, Mondain-Monval, Poulin & Bibette [Phys. Rev. Lett. (1994), 72, 2959-2962] allows precise measurements of force profiles between droplets in monodisperse ferrofluid emulsions. However, the method lacks an in situ determination of droplet size and, therefore, requires a combination of separately acquired measurements of droplet chain periodicity versus an applied magnetic field from optical Bragg scattering and droplet diameter inferred from dynamic light scattering (DLS) to recover surface force-distance profiles between the colloidal particles. Compound refractive lens (CRL) focused small-angle neutron scattering (SANS) MCT should result in more consistent measurements of droplet size (form factor measurements in the absence of field) and droplet chaining period (from structure factor peaks when the magnetic field is applied), and, with access to shorter length scales, extend force measurements to closer approaches than possible by optical measurements. This article reports on CRL-SANS measurements of monodisperse ferrofluid emulsion droplets aligned in straight chains by an applied field perpendicular to the incident beam direction. Analysis of the scattering from the closely spaced droplets required algorithms that carefully treated resolution and its effect on mean scattering vector magnitudes in order to determine droplet size and chain periods to sufficient accuracy. At lower applied fields, scattering patterns indicate structural correlations transverse to the magnetic field direction owing to the formation of intermediate structures in early chain growth. C1 [Jain, N.; Hawkett, B. S.; Warr, G. G.] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia. [Liu, C. K.] Agcy Sci Technol & Res, Inst Mat Res & Engn, Singapore 117602, Singapore. [Hamilton, W. A.] Oak Ridge Natl Lab, Neutron Instrument & Source Design Div, Oak Ridge, TN 37831 USA. RP Hamilton, WA (reprint author), Oak Ridge Natl Lab, Neutron Instrument & Source Design Div, Oak Ridge, TN 37831 USA. EM hamilton.wa@gmail.com FU US Department of Energy by UT-Batelle LLC [DE-AC05-00OR22725]; Australian Research Council; Dyno-Nobel Asia-Pacific Ltd; Clariant (Australia) Pty Ltd; Australian Access to Major Research Facilities Program; National Institute of Standards and Technology, US Department of Commerce; National Science Foundation [DMR-0944772] FX Oak Ridge National Laboratory is managed for the US Department of Energy by UT-Batelle LLC under contract DE-AC05-00OR22725. The authors acknowledge support from the Australian Research Council, Dyno-Nobel Asia-Pacific Ltd, Clariant (Australia) Pty Ltd and travel funding from the Australian Access to Major Research Facilities Program. We acknowledge the support of the National Institute of Standards and Technology, US Department of Commerce, in providing the neutron research facilities used in this work, which are supported in part by the National Science Foundation under agreement No. DMR-0944772. We grate-fully acknowledge the help of NIST Center for Neutron Research scientific and technical staff in mounting this experiment, in particular, P. D. Butler, L. Porcar and S. R. Kline. The SANS data reduction and analysis routines described herein were implemented on the eponymous MIRROR data collection, reduction and analysis code (J. B. Hayter & W. A. Hamilton, 1992-2012). The data were exported to this code using the standard NIST SANS data reduction software package (Kline, 2006) and its results were benchmarked as appropriate against that standard. NR 24 TC 4 Z9 4 U1 4 U2 19 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD JAN PY 2014 VL 47 BP 41 EP 52 DI 10.1107/S1600576713030045 PN 1 PG 12 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 300SX UT WOS:000330485100008 ER PT J AU Beyer, KA Zhao, HY Borkiewicz, OJ Newton, MA Chupas, PJ Chapman, KW AF Beyer, Kevin A. Zhao, Haiyan Borkiewicz, Olaf J. Newton, Mark A. Chupas, Peter J. Chapman, Karena W. TI Simultaneous diffuse reflection infrared spectroscopy and X-ray pair distribution function measurements SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID NANOPOROUS PRUSSIAN BLUE; ENERGY-DISPERSIVE EXAFS; IN-SITU; RH/AL2O3 CATALYSTS; RH CATALYSTS; FT-IR; NO; NANOPARTICLES; MECHANISM; KINETICS AB Combining insights from diffuse reflection infrared Fourier transform spectroscopy and X-ray pair distribution function (PDF) analysis has the potential to deepen our understanding of complex materials systems including heterogeneous catalysts and host-guest systems. This article describes the development of instrumentation and non-ambient reaction cells that enable combined PDF-IR studies without compromise to either measurement. Through careful selection of the IR spectrometer and optics, the IR instrument and reaction cell were adapted to allow angular dispersive X-ray measurements without change to the active IR components. The PDF and diffraction data obtained with this experimental configuration are shown to be of similar quality and resolution to standard capillary-based measurements. Simultaneous combined measurements are demonstrated for desorption of guests from within a Prussian blue analog. C1 [Beyer, Kevin A.; Zhao, Haiyan; Borkiewicz, Olaf J.; Chupas, Peter J.; Chapman, Karena W.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. [Newton, Mark A.] European Synchrotron Radiat Facil, Grenoble, France. RP Chupas, PJ (reprint author), Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. EM chupas@aps.anl.gov; chapmank@aps.anl.gov FU US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The use of the Advanced Photon Source (APS) was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. MAN acknowledges a visiting scientist position from the APS. NR 23 TC 4 Z9 4 U1 4 U2 27 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD JAN PY 2014 VL 47 BP 95 EP 101 DI 10.1107/S1600576713028410 PN 1 PG 7 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 300SX UT WOS:000330485100014 ER PT J AU Yager, KG Zhang, YG Lu, F Gang, O AF Yager, Kevin G. Zhang, Yugang Lu, Fang Gang, Oleg TI Periodic lattices of arbitrary nano-objects: modeling and applications for self-assembled systems SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID X-RAY-SCATTERING; TEMPERATURE DIFFUSE SCATTERING; SMALL-ANGLE SCATTERING; COPOLYMER THIN-FILMS; NANOCOMPOSITE FILMS; BUILDING-BLOCKS; NANOPARTICLE SUPERLATTICES; COMPLEX STRUCTURES; CUBIC POWDERS; CRYSTALLIZATION AB A formalism is described which enables the simulation or fitting of small-angle scattering data (X-ray or neutron) for periodic heterogeneous lattices of arbitrary nano-objects. Generality is maximized by allowing for particle mixtures, anisotropic nano-objects and definable orientations of nano-objects within the unit cell. The model is elaborated by including a variety of kinds of disorder relevant to self-assembling systems: finite grain size, polydispersity in particle properties, positional and orientation disorder of particles, and substitutional or vacancy defects within the lattice. The applicability of the approach is demonstrated by fitting experimental X-ray scattering data. In particular, the article provides examples of superlattices self-assembled from isotropic and anisotropic nanoparticles which interact through complementary DNA coronas. C1 [Yager, Kevin G.; Zhang, Yugang; Lu, Fang; Gang, Oleg] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Yager, KG (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM kyager@bnl.gov RI Yager, Kevin/F-9804-2011 OI Yager, Kevin/0000-0001-7745-2513 FU US Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This research was carried out in whole at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the US Department of Energy, Office of Basic Energy Sciences, under contract No. DE-AC02-98CH10886. NR 67 TC 13 Z9 13 U1 3 U2 38 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD JAN PY 2014 VL 47 BP 118 EP 129 DI 10.1107/S160057671302832X PN 1 PG 12 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 300SX UT WOS:000330485100017 ER PT J AU Popa, NC Balzar, D Vogel, SC AF Popa, Nicolae C. Balzar, Davor Vogel, Sven C. TI Elastic macro strain and stress determination by powder diffraction: spherical harmonics analysis starting from the Voigt model SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID DEPENDENT RESIDUAL-STRESS; RIETVELD REFINEMENT; TEXTURED POLYCRYSTALS; GENERALIZED TREATMENT AB A new approach for the determination of the elastic macro strain and stress in textured polycrystals by diffraction is presented. It consists of expanding the strain tensor weighted by texture in a series of generalized spherical harmonics where the ground state is defined by the strain/stress state in an isotropic sample in the Voigt model. In contrast to similar expansions already reported by other authors, this new approach provides expressions valid for any sample and crystal symmetries and can easily be implemented in whole powder pattern fitting, including Rietveld refinement. An earlier article [Popa & Balzar (2001). J. Appl. Cryst. 34, 187-195] reported a similar model, but with a spherical harmonics expansion around the hydrostatic strain/stress state of the isotropic polycrystal. The availability of several different models is beneficial in order to allow one to select the representation in which the ground state is the closest to the actual stress state in the sample. C1 [Popa, Nicolae C.] Natl Inst Mat Phys, Magurele 077125, Ilfov, Romania. [Balzar, Davor] Univ Denver, Dept Phys & Astron, Denver, CO 80208 USA. [Vogel, Sven C.] Los Alamos Natl Lab, Los Alamos Neutron Scattering Ctr, Los Alamos, NM 87545 USA. RP Popa, NC (reprint author), Natl Inst Mat Phys, Atomistilor 105 Bis,POB MG 7, Magurele 077125, Ilfov, Romania. EM nicpopa@infim.ro OI Vogel, Sven C./0000-0003-2049-0361 FU Romanian National Authority for Scientific Research [PCE 102/2011] FX This work was funded by the Romanian National Authority for Scientific Research through the contract PCE 102/2011. NR 16 TC 2 Z9 2 U1 0 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD JAN PY 2014 VL 47 BP 154 EP 159 DI 10.1107/S1600576713029208 PN 1 PG 6 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 300SX UT WOS:000330485100021 ER PT J AU Heftberger, P Kollmitzer, B Heberle, FA Pan, JJ Rappolt, M Amenitsch, H Kucerka, N Katsaras, J Pabst, G AF Heftberger, Peter Kollmitzer, Benjamin Heberle, Frederick A. Pan, Jianjun Rappolt, Michael Amenitsch, Heinz Kucerka, Norbert Katsaras, John Pabst, Georg TI Global small-angle X-ray scattering data analysis for multilamellar vesicles: the evolution of the scattering density profile model SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; LIPID-BILAYER STRUCTURE; UNILAMELLAR VESICLES; PHASE DMPC; CHOLESTEROL; NEUTRON; MEMBRANES; PHOSPHATIDYLCHOLINES; PHOSPHOLIPIDS; FLUCTUATIONS AB The highly successful scattering density profile (SDP) model, used to jointly analyze small-angle X-ray and neutron scattering data from unilamellar vesicles, has been adapted for use with data from fully hydrated, liquid crystalline multilamellar vesicles (MLVs). Using a genetic algorithm, this new method is capable of providing high-resolution structural information, as well as determining bilayer elastic bending fluctuations from standalone X-ray data. Structural parameters such as bilayer thickness and area per lipid were determined for a series of saturated and unsaturated lipids, as well as binary mixtures with cholesterol. The results are in good agreement with previously reported SDP data, which used both neutron and X-ray data. The inclusion of deuterated and non-deuterated MLV neutron data in the analysis improved the lipid backbone information but did not improve, within experimental error, the structural data regarding bilayer thickness and area per lipid. C1 [Heftberger, Peter; Kollmitzer, Benjamin; Pabst, Georg] Graz Univ, Inst Mol Biosci, Div Biophys, A-8010 Graz, Austria. [Heberle, Frederick A.; Pan, Jianjun; Katsaras, John] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN USA. [Pan, Jianjun] Univ S Florida, Dept Phys, Tampa, FL 33620 USA. [Rappolt, Michael; Amenitsch, Heinz] Graz Univ Technol, Inst Inorgan Chem, A-8010 Graz, Austria. [Rappolt, Michael] Univ Leeds, Sch Food Sci & Nutr, Leeds LS2 9JT, W Yorkshire, England. [Kucerka, Norbert] CNR, Canadian Neutron Beam Ctr, Chalk River, ON, Canada. [Katsaras, John] Joint Inst Neutron Sci, Oak Ridge, TN USA. [Katsaras, John] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Katsaras, John] Brock Univ, Dept Phys, St Catharines, ON L2S 3A1, Canada. RP Pabst, G (reprint author), Graz Univ, Inst Mol Biosci, Div Biophys, A-8010 Graz, Austria. EM georg.pabst@uni-graz.at RI Pabst, Georg/I-6919-2015; OI Pabst, Georg/0000-0003-1967-1536; Katsaras, John/0000-0002-8937-4177; Amenitsch, Heinz/0000-0002-0788-1336 FU Austrian Science Fund FWF [P24459-B20]; Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; DOE by UT-Battelle, LLC [DE-AC05-00OR2275] FX This work was supported by the Austrian Science Fund FWF, project No. P24459-B20 (to GP). Support was received from the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (to JK), managed by UT-Battelle, LLC, for the US Department of Energy (DOE). This work acknowledges additional support from the Scientific User Facilities Division of the DOE Office of Basic Energy Sciences, for the EQ-SANS instrument at the ORNL Spallation Neutron Source. This facility is managed for the DOE by UT-Battelle, LLC, under contract No. DE-AC05-00OR2275. NR 40 TC 17 Z9 17 U1 1 U2 30 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD JAN PY 2014 VL 47 BP 173 EP 180 DI 10.1107/S1600576713029798 PN 1 PG 8 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 300SX UT WOS:000330485100024 PM 24587787 ER PT J AU Gruene, T Hahn, HW Luebben, AV Meilleur, F Sheldrick, GM AF Gruene, Tim Hahn, Hinrich W. Luebben, Anna V. Meilleur, Flora Sheldrick, George M. TI Refinement of macromolecular structures against neutron data with SHELXL2013 SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Software Review ID X-RAY; CRYSTALLOGRAPHIC ANALYSIS; BIOLOGICAL MACROMOLECULES; RESOLUTION REFINEMENT; HYDROGEN POSITIONS; DIFFRACTION DATA; PROTEIN; ACCURATE; BOND; CRYSTALS AB Some of the improvements in SHELX2013 make SHELXL convenient to use for refinement of macromolecular structures against neutron data without the support of X-ray data. The new NEUT instruction adjusts the behaviour of the SFAC instruction as well as the default bond lengths of the AFIX instructions. This work presents a protocol on how to use SHELXL for refinement of protein structures against neutron data. It includes restraints extending the Engh & Huber [Acta Cryst. (1991), A47, 392-400] restraints to H atoms and discusses several of the features of SHELXL that make the program particularly useful for the investigation of H atoms with neutron diffraction. SHELXL2013 is already adequate for the refinement of small molecules against neutron data, but there is still room for improvement, like the introduction of chain IDs for the refinement of macromolecular structures. C1 [Gruene, Tim; Hahn, Hinrich W.; Luebben, Anna V.; Sheldrick, George M.] Univ Gottingen, Dept Struct Chem, D-37077 Gottingen, Germany. [Meilleur, Flora] N Carolina State Univ, Raleigh, NC 27695 USA. [Meilleur, Flora] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Gruene, T (reprint author), Univ Gottingen, Dept Struct Chem, Tammannstr 4, D-37077 Gottingen, Germany. EM tg@shelx.uni-ac.gwdg.de NR 30 TC 41 Z9 41 U1 7 U2 22 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD JAN PY 2014 VL 47 BP 462 EP 466 DI 10.1107/S1600576713027659 PN 1 PG 5 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 300SX UT WOS:000330485100057 ER PT J AU Na, K Zhang, Q Somorjai, GA AF Na, Kyungsu Zhang, Qiao Somorjai, Gabor A. TI Colloidal Metal Nanocatalysts: Synthesis, Characterization, and Catalytic Applications SO JOURNAL OF CLUSTER SCIENCE LA English DT Review DE Metal nanoparticle; Colloidal synthesis; Heterogeneous catalyst ID SCANNING-TUNNELING-MICROSCOPY; RAY PHOTOELECTRON-SPECTROSCOPY; SHAPE-CONTROLLED SYNTHESIS; SITU AMBIENT-PRESSURE; GENERATION VIBRATIONAL SPECTROSCOPY; SUPPORTED RUTHENIUM NANOPARTICLES; SIZE-CONTROLLED SYNTHESIS; GOLD NANOPARTICLES; PLATINUM NANOPARTICLES; POLYOL SYNTHESIS AB Metal nanoparticles are key materials in heterogeneous catalysis due to their high catalytic activity and selectivity to the desired product. Accordingly, they are playing a pivotal role in most heterogeneous catalytic reactions that are steeply growing with the development of a colloidal synthetic protocol that enables fine control of size, shape, morphology and composition of metal nanoparticles at an atomic level. These colloidal metal nanoparticles can be dispersed on a rigid support such as mesoporous silica, metal oxide and zeolite, which utilizes metal nanoparticles as model heterogeneous catalysts in industrially important processes involving hydrogenation/dehydrogenation, isomerization and cracking. In this review article, we highlight the recent progress on general colloidal synthetic routes with technological advances in characterization tools that enable the atomic-scale observation of metal nanoparticles. Structure-dependent contributions on the control of product selectivity and turnover rate are also discussed by combining advanced ex situ and in situ surface characterization tools that can monitor the structural change of metal nanocatalysts as well as the evolution of reaction intermediates under the reaction conditions. C1 [Na, Kyungsu; Zhang, Qiao; Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Na, Kyungsu; Zhang, Qiao; Somorjai, Gabor A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Somorjai, GA (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM Somorjai@berkeley.edu RI Zhang, Qiao/C-2251-2008 OI Zhang, Qiao/0000-0001-9682-3295 FU Office of Science, Office of Basic Energy Sciences, and the U.S. Department of Energy [DE-AC02-05CH11231]; National Research Foundation of Korea (NRF); Ministry of Education [2012R1A6A3A03039602]; Dow Chemical Company [20120984] FX This work was funded by the Director, Office of Science, Office of Basic Energy Sciences, and the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. KN thanks to the financial support from Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (2012R1A6A3A03039602). QZ thanks the support of Prof. A. Paul Alivisatos and financial support from the Dow Chemical Company (20120984). NR 140 TC 26 Z9 26 U1 21 U2 204 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1040-7278 EI 1572-8862 J9 J CLUST SCI JI J. Clust. Sci. PD JAN PY 2014 VL 25 IS 1 BP 83 EP 114 DI 10.1007/s10876-013-0636-6 PG 32 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 302GH UT WOS:000330590000005 ER PT J AU Solomon, CJ Sood, A Booth, TE Shultis, JK AF Solomon, C. J. Sood, A. Booth, T. E. Shultis, J. K. TI A Priori Deterministic Computational-Cost Optimization of Weight-Dependent Variance-Reduction Parameters for Monte Carlo Neutral-Particle Transport SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article ID STATISTICAL ERROR; PREDICTION; MODEL AB A method for deterministically minimizing the cost of a single Monte Carlo tally employing weight-dependent weight-window variance reduction has been developed. This method relies on deterministic calculations of the tally's variance and average computational time per history, the product of which is the cost (inverse figure of merit) of the tally calculation. The tally's variance is deterministically computed by solving the history-score moment equations that describe the moments of the tally's score distribution, and the average time per history is computed by solving the future time equation that describes the expected amount of computational time a particle and its progeny require to process to termination. Both equations are solved by the S-N method. Results are presented for one- and two-dimensional problems that demonstrate increased calculation efficiency, by factors of 1.1 to 2, of the optimized problems over standard adjoint (importance) biasing. C1 [Solomon, C. J.; Sood, A.; Booth, T. E.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Shultis, J. K.] Kansas State Univ, Manhattan, KS 66506 USA. RP Solomon, CJ (reprint author), Los Alamos Natl Lab, POB 1663 MS F663, Los Alamos, NM 87544 USA. EM csolomon@lanl.gov NR 14 TC 0 Z9 0 U1 1 U2 2 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2014 VL 176 IS 1 BP 1 EP 36 PG 36 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 298OY UT WOS:000330335200001 ER PT J AU Wagner, JC Peplow, DE Mosher, SW AF Wagner, John C. Peplow, Douglas E. Mosher, Scott W. TI FW-CADIS Method for Global and Regional Variance Reduction of Monte Carlo Radiation Transport Calculations SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article ID CASK AB This paper presents a hybrid (Monte Carlo/deterministic) method for increasing the efficiency of Monte Carlo calculations of distributions, such as flux or dose rate distributions (e.g., mesh tallies), as well as responses at multiple localized detectors and spectra. This method, referred to as Forward-Weighted CADIS (FW-CADIS), is an extension of the Consistent Adjoint Driven Importance Sampling (CADIS) method, which has been used for more than a decade to very effectively improve the efficiency of Monte Carlo calculations of localized quantities (e.g., flux, dose, or reaction rate at a specific location). The basis of this method is the development of an importance function that represents the importance of particles to the objective of uniform Monte Carlo particle density in the desired tally regions. Implementation of this method utilizes the results from a forward deterministic calculation to develop a forward-weighted source for a deterministic adjoint calculation. The resulting adjoint function is then used to generate consistent space-and energy-dependent source biasing parameters and weight windows that are used in a forward Monte Carlo calculation to obtain more uniform statistical uncertainties in the desired tally regions. The FW-CADIS method has been implemented and demonstrated within the MAVRIC (Monaco with Automated Variance Reduction using Importance Calculations) sequence of SCALE and the ADVANTG (Automated Deterministic Variance Reduction Generator)/MCNP framework. Application of the method to representative real-world problems, including calculation of dose rate and energy-dependent flux throughout the problem space, dose rates in specific areas, and energy spectra at multiple detectors, is presented and discussed. Results of the FW-CADIS method and other recently developed global variance-reduction approaches are also compared, and the FW-CADIS method outperformed the other methods in all cases considered. C1 [Wagner, John C.; Peplow, Douglas E.; Mosher, Scott W.] Oak Ridge Natl Lab, Reactor & Nucl Syst Div, Oak Ridge, TN 37831 USA. RP Wagner, JC (reprint author), Oak Ridge Natl Lab, Reactor & Nucl Syst Div, POB 2008,Bldg 5700, Oak Ridge, TN 37831 USA. EM wagnerjc@ornl.gov RI Wagner, John/K-3644-2015 OI Wagner, John/0000-0003-0257-4502 FU Defense Threat Reduction Agency; U.S. Nuclear Regulatory Commission, Office of Nuclear Material Safety and Safeguards, Division of Spent Fuel Storage and Transport; U.S. Department of Energy [DE-AC05-00OR22725] FX Work described in this paper has been sponsored by the Defense Threat Reduction Agency and the U.S. Nuclear Regulatory Commission, Office of Nuclear Material Safety and Safeguards, Division of Spent Fuel Storage and Transport. The authors would like to acknowledge E. W. Larsen for useful discussions related to global variance-reduction approaches and his comments and suggestions related to our explanation of the FW-CADIS method. ORNL is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. NR 48 TC 20 Z9 20 U1 1 U2 7 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2014 VL 176 IS 1 BP 37 EP 57 PG 21 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 298OY UT WOS:000330335200002 ER PT J AU Miller, KA Swinhoe, MT Croft, S Tamura, T Aiuchi, S Kawai, A Iwamoto, T AF Miller, Karen A. Swinhoe, Martyn T. Croft, Stephen Tamura, Takayuki Aiuchi, Shun Kawai, Akio Iwamoto, Tomonori TI Measured F(alpha,n) Yield from U-234 in Uranium Hexafluoride SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article ID NEUTRON YIELDS AB As new uranium enrichment plants are proposed and come online worldwide, interest in using neutron methods for uranium hexafluoride (UF6) cylinder assay has been growing; however, large discrepancies exist in published F(alpha,n) yields from uranium isotopes. Uncertainties in these data are propagated through the analysis of every UF6 measurement and have implications for safeguards conclusions drawn from them. In this paper, a value for the specific F(alpha,n) yield in UF6 from U-234 is calculated from measurements of 30B cylinders containing bulk UF6 at the Rokkasho Enrichment Plant in Japan. The measurements were taken using the Uranium Cylinder Assay System. The yield was derived by combining the cylinder measurements with detailed Monte Carlo modeling, known isotopic composition, and inversion analysis. We calculated the U-234 neutron emission rate in UF6 to be (474 +/- 21) nls.g(-1) with a 68% confidence level. The results obtained in this study will help enable an important class of nondestructive assay instruments to be applied with greater confidence and accuracy. C1 [Miller, Karen A.; Swinhoe, Martyn T.; Croft, Stephen] Los Alamos Natl Lab, Safeguards Sci & Technol Grp, Los Alamos, NM 87545 USA. [Tamura, Takayuki; Aiuchi, Shun; Kawai, Akio; Iwamoto, Tomonori] Japan Nucl Fuel Ltd, Rokkasho, Aomori, Japan. RP Miller, KA (reprint author), Los Alamos Natl Lab, Safeguards Sci & Technol Grp, POB 1663, Los Alamos, NM 87545 USA. EM kamiller@lanl.gov RI Tamura, Takayuki/K-8236-2012 NR 19 TC 2 Z9 2 U1 1 U2 9 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2014 VL 176 IS 1 BP 98 EP 105 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 298OY UT WOS:000330335200006 ER PT J AU Zhu, GD Kearney, D Mehos, M AF Zhu, Guangdong Kearney, David Mehos, Mark TI On characterization and measurement of average solar field mirror reflectance in utility-scale concentrating solar power plants SO SOLAR ENERGY LA English DT Article DE Specular reflectance; Concentrating solar power; Parabolic trough; Measurement uncertainties ID TECHNOLOGY AB Due to the emerging need for the development of acceptance test codes for commercial concentrating solar power (CSP) plants, an effort is made here to develop a mirror reflectance model suitable for CSP applications as well as a general procedure to measure the average mirror reflectance of a solar field. Typically, a utility-scale solar field includes hundreds of thousands of mirror panels (if not more), and their reflectance is subject to many factors, such as weather and planned washing schedule. The newly developed mirror reflectance model can be used to characterize different types of mirror materials and can be directly used to perform optical performance evaluation of solar collectors. The newly proposed procedure for average solar field reflectance measurements includes a baseline comprehensive measurement and an individual factor measurement: the former allows a comprehensive survey of mirror reflectance across the whole solar field, and the latter can provide correcting factors for selected individual factors to further improve the accuracy of the baseline measurements. A detailed test case implementing the general procedure is applied to a state-of-the-art commercial parabolic trough plant and validates the proposed mirror reflectance model and average reflectance measurement procedure. In the test case, the plant-wide reflectance measurements at a commercial utility-scale solar plant were conducted and can shed light on relevant analysis of CSP applications. The work can also be naturally applied to other types of solar plants, such as power towers and linear Fresnel plants. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Zhu, Guangdong; Mehos, Mark] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Kearney, David] Kearney & Associates, Vashon, WA 98070 USA. RP Zhu, GD (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM guangdong.zhu@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory (NREL) FX The work at NREL was supported by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory (NREL). The authors wish to thank Robert Tirawat and Christa Loux at NREL for their help taking measurements in difficult outdoor environments. Authors greatly benefit from discussions with Matthew Gray and Cheryl Kennedy at NREL and highly appreciate their valuable feedbacks. Special thanks go to Marc Newmarker and Bob Cable at the Nevada Solar One (NSO) plant for their kind and most considerable support for our test measurements on site. NR 27 TC 4 Z9 4 U1 0 U2 12 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-092X J9 SOL ENERGY JI Sol. Energy PD JAN PY 2014 VL 99 BP 185 EP 202 DI 10.1016/j.solener.2013.11.009 PG 18 WC Energy & Fuels SC Energy & Fuels GA 300UQ UT WOS:000330489900017 ER PT J AU Kamke, FA Nairn, JA Muszynski, L Paris, JL Schwarzkopf, M Xiao, X AF Kamke, F. A. Nairn, J. A. Muszynski, L. Paris, J. L. Schwarzkopf, M. Xiao, X. TI METHODOLOGY FOR MICROMECHANICAL ANALYSIS OF WOOD ADHESIVE BONDS USING X-RAY COMPUTED TOMOGRAPHY AND NUMERICAL MODELING SO WOOD AND FIBER SCIENCE LA English DT Article DE X-ray computed tomography; modeling; wood anatomy; digital image correlation; material point method ID STRAIN DISTRIBUTION; PHASE RETRIEVAL; SPRUCE WOOD; CELL-WALLS; PENETRATION; DURABILITY; MELAMINE; RESIN AB Structural performance of wood adhesive bonds depends on their ability to transfer stress across an interface of dissimilar materials, namely cell wall substance and cured polymeric adhesive. The interphase region of the bond consists of cell wall substance, voids, and voids filled with adhesive. In this study, an integrated method to numerically model micromechanical behavior of this system is described. The method includes micro-X-ray computed tomography (XCT) to define the three-dimensional (3D) structure of the bond on a micron scale. Tomography data were used as direct input to a micromechanics model. The model provided a 3D representation of equivalent strain and stress of the adhesive bond under load and, furthermore, integrated the microstructure of the interphase region into the solution. The model was validated using lap-shear test results from the same specimens that were scanned for XCT. Optical measurement and digital image correlation techniques provided full-field displacement data of the lapshear specimen surfaces under load. Model simulation results compared favorably with measured surface displacements with spatial resolution in the micron range. The main advantage of the methodology is the accurate representation of the 3D microstructure of wood and the penetrating adhesive system in the numerical model. C1 [Kamke, F. A.; Nairn, J. A.; Muszynski, L.; Paris, J. L.; Schwarzkopf, M.] Oregon State Univ, Dept Wood Sci & Engn, Corvallis, OR 97331 USA. [Xiao, X.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Kamke, FA (reprint author), Oregon State Univ, Dept Wood Sci & Engn, Corvallis, OR 97331 USA. EM fred.kamke@oregonstate.edu; john.nairn@oregonstate.edu; lech.muszynski@oregonstate.edu; jesse.paris@oregonstate.edu; matthew.schwarzkopf@oregonstate.edu; xhxiao@aps.anl.gov RI Schwarzkopf, Matthew/P-1812-2016 OI Schwarzkopf, Matthew/0000-0002-6544-1400 FU DOE [DE-AC02-06CH11357]; National Science Foundation Industry/University Cooperative Research Center for Wood-Based Composites [IIP-1034975] FX Use of the Advanced Photon Source, an Office of Science User Facility operated for the US Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by DOE under Contract No. DE-AC02-06CH11357. Financial support was provided by National Science Foundation Industry/University Cooperative Research Center for Wood-Based Composites, Award No. IIP-1034975. NR 25 TC 7 Z9 7 U1 1 U2 17 PU SOC WOOD SCI TECHNOL PI MADISON PA ONE GIFFORD PINCHOT DR, MADISON, WI 53705 USA SN 0735-6161 J9 WOOD FIBER SCI JI Wood Fiber Sci. PD JAN PY 2014 VL 46 IS 1 BP 15 EP 28 PG 14 WC Forestry; Materials Science, Paper & Wood; Materials Science, Textiles SC Forestry; Materials Science GA 298OQ UT WOS:000330334300003 ER PT J AU von Lampe, M Willenbockel, D Ahammad, H Blanc, E Cai, YX Calvin, K Fujimori, S Hasegawa, T Havlik, P Heyhoe, E Kyle, P Lotze-Campen, H d'Croz, DM Nelson, GC Sands, RD Schmitz, C Tabeau, A Valin, H van der Mensbrugghe, D van Meijl, H AF von Lampe, Martin Willenbockel, Dirk Ahammad, Helal Blanc, Elodie Cai, Yongxia Calvin, Katherine Fujimori, Shinichiro Hasegawa, Tomoko Havlik, Petr Heyhoe, Edwina Kyle, Page Lotze-Campen, Hermann d'Croz, Daniel Mason Nelson, Gerald C. Sands, Ronald D. Schmitz, Christoph Tabeau, Andrzej Valin, Hugo van der Mensbrugghe, Dominique van Meijl, Hans TI Why do global long-term scenarios for agriculture differ? An overview of the AgMIP Global Economic Model Intercomparison SO AGRICULTURAL ECONOMICS LA English DT Article DE Computable general equilibrium; Partial equilibrium; Meta-analysis; Socioeconomic pathway; Climate change; Bioenergy; Land use; Model intercomparison ID LAND-USE CHANGE; FOOD DEMAND; CROP PRODUCTIVITY; CLIMATE-CHANGE; FUTURE AB Recent studies assessing plausible futures for agricultural markets and global food security have had contradictory outcomes. To advance our understanding of the sources of the differences, 10 global economic models that produce long-term scenarios were asked to compare a reference scenario with alternate socioeconomic, climate change, and bioenergy scenarios using a common set of key drivers. Several key conclusions emerge from this exercise: First, for a comparison of scenario results to be meaningful, a careful analysis of the interpretation of the relevant model variables is essential. For instance, the use of real world commodity prices differs widely across models, and comparing the prices without accounting for their different meanings can lead to misleading results. Second, results suggest that, once some key assumptions are harmonized, the variability in general trends across models declines but remains important. For example, given the common assumptions of the reference scenario, models show average annual rates of changes of real global producer prices for agricultural products on average ranging between -0.4% and +0.7% between the 2005 base year and 2050. This compares to an average decline of real agricultural prices of 4% p.a. between the 1960s and the 2000s. Several other common trends are shown, for example, relating to key global growth areas for agricultural production and consumption. Third, differences in basic model parameters such as income and price elasticities, sometimes hidden in the way market behavior is modeled, result in significant differences in the details. Fourth, the analysis shows that agro-economic modelers aiming to inform the agricultural and development policy debate require better data and analysis on both economic behavior and biophysical drivers. More interdisciplinary modeling efforts are required to cross-fertilize analyses at different scales. C1 [von Lampe, Martin] OECD, TAD, F-75775 Paris 16, France. [Willenbockel, Dirk] Univ Sussex, Inst Dev Studies, Brighton BN1 9RE, E Sussex, England. [Ahammad, Helal; Heyhoe, Edwina] Australian Govt Dept Agr, Australian Bur Agr & Resource Econ & Sci, Canberra, ACT 2601, Australia. [Blanc, Elodie; Cai, Yongxia] MIT, Joint Program Sci & Policy Global Change, Cambridge, MA 02139 USA. [Calvin, Katherine; Kyle, Page] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. [Fujimori, Shinichiro; Hasegawa, Tomoko] Ctr Social & Environm Syst Res, NIES, Tsukuba, Ibaraki 3058506, Japan. [Havlik, Petr; Valin, Hugo] IIASA, Ecosyst Serv & Management Program, A-2361 Laxenburg, Austria. [Lotze-Campen, Hermann; Schmitz, Christoph] Potsdam Inst Climate Impact Res PIK, D-14473 Potsdam, Germany. [d'Croz, Daniel Mason; Nelson, Gerald C.] Int Food Policy Res Inst, Washington, DC 20006 USA. [Nelson, Gerald C.] Univ Illinois, Champaign, IL 61801 USA. [Sands, Ronald D.] ERS, Resource & Rural Econ Div, USDA, Washington, DC 20250 USA. [Tabeau, Andrzej; van Meijl, Hans] Wageningen Univ & Res Ctr, Agr Econ Res Inst LEI, NL-2585 DB The Hague, Netherlands. [van der Mensbrugghe, Dominique] Food & Agr Org United Nations FAO, Agr Dev Econ Div ESAD, I-00153 Rome, Italy. RP von Lampe, M (reprint author), OECD, TAD, 2 Rue Andre Pascal, F-75775 Paris 16, France. EM Martin.vonLampe@oecd.org RI Fujimori, Shinichiro/A-1288-2015; van Meijl, Hans/G-6223-2015; Mason-D'Croz, Daniel/M-4254-2016; OI Fujimori, Shinichiro/0000-0001-7897-1796; van Meijl, Hans/0000-0002-2455-6869; Mason-D'Croz, Daniel/0000-0003-0673-2301; Willenbockel, Dirk/0000-0002-6840-0954; Calvin, Katherine/0000-0003-2191-4189 FU CGIAR Research Program on Climate Change, Agriculture and Food Security (CCAFS); British government; Environment Research and Technology Development Fund of the Ministry of the Environment, Japan [A-1103]; climate change research program of NIES; Integrated Assessment Research Program in the Office of Science of the United States Department of Energy; EU; BMBF FX This article is a contribution to the global economic model intercomparison activity undertaken as part of the AgMIP Project (www.agmip.org). The roots of this effort began in a scenario comparison project organized by the OECD in late 2010 with three models. We would like to thank the CGIAR Research Program on Climate Change, Agriculture and Food Security (CCAFS), and the British government (through its support for AgMIP) for providing financial support. The scenarios in this study were constructed from a large body of work done in support of the IPCC's Fifth Assessment Report. This prior work includes the RCPs (http://www.iiasa.ac.at/web-apps/tnt/RcpDb), the Coupled Model Intercomparison Project Phase 5 (http://cmip-pcmdi.llnl.gov/cmip5), the Shared Socioeconomic Pathways (https://secure.iiasa.ac.at/web-apps/ene/SspDb), and the climate impacts on agricultural crop yields from the Inter-Sectoral Impact Model Intercomparison Project (http://www.isi-mip.org).; This study was also made possible by the support of the individual institutions where the authors are based. The participation of researchers from the National Institute for Environmental Studies (NIES) was funded by the Environment Research and Technology Development Fund (A-1103) of the Ministry of the Environment, Japan, and the climate change research program of NIES. The participation of researchers from the Pacific Northwest National Laboratory was funded by the Integrated Assessment Research Program in the Office of Science of the United States Department of Energy. The participation of researchers from the Potsdam Institute forClimate Impact Research (PIK) was funded by the EU FP7 Projects VOLANTE and GlobalIQ and the BMBF Projects GLUES and MACSUR. The participation of researchers from the International Institute for Applied Systems Analysis (IIASA) was funded by the EU FP7 project FoodSecure. The participation of researchers from the Agricultural Economics Research Institute (LEI-WUR) was funded by the EU FP7 projects FoodSecure and Volante. We would like to thank two anonymous reviewers for their helpful suggestions for improving the earlier draft.; None of results reported in this article are the official positions of the organizations named here. Any errors or omissions remain the responsibility of the authors. NR 37 TC 46 Z9 46 U1 5 U2 63 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0169-5150 EI 1574-0862 J9 AGR ECON-BLACKWELL JI Agric. Econ. PD JAN PY 2014 VL 45 IS 1 BP 3 EP 20 DI 10.1111/agec.12086 PG 18 WC Agricultural Economics & Policy; Economics SC Agriculture; Business & Economics GA 292QK UT WOS:000329917000002 ER PT J AU Robinson, S van Meijl, H Willenbockel, D Valin, H Fujimori, S Masui, T Sands, R Wise, M Calvin, K Havlik, P d'Croz, DM Tabeau, A Kavallari, A Schmitz, C Dietrich, JP von Lampe, M AF Robinson, Sherman van Meijl, Hans Willenbockel, Dirk Valin, Hugo Fujimori, Shinichiro Masui, Toshihiko Sands, Ron Wise, Marshall Calvin, Katherine Havlik, Petr d'Croz, Daniel Mason Tabeau, Andrzej Kavallari, Aikaterini Schmitz, Christoph Dietrich, Jan Philipp von Lampe, Martin TI Comparing supply-side specifications in models of global agriculture and the food system SO AGRICULTURAL ECONOMICS LA English DT Article DE Global agricultural models; Global food system scenario analysis; General equilibrium; Partial equilibrium ID GROWTH; TRADE AB This article compares the theoretical and functional specification of production in partial equilibrium (PE) and computable general equilibrium (CGE) models of the global agricultural and food system included in the AgMIP model comparison study. The two model families differ in their scopepartial versus economy-wideand in how they represent technology and the behavior of supply and demand in markets. The CGE models are deep structural models in that they explicitly solve the maximization problem of consumers and producers, assuming utility maximization and profit maximization with production/cost functions that include all factor inputs. The PE models divide into two groups on the supply side: (1) shallow structural models, which essentially specify area/yield supply functions with no explicit maximization behavior, and (2) deep structural models that provide a detailed activity-analysis specification of technology and explicit optimizing behavior by producers. While the models vary in their specifications of technology, both within and between the PE and CGE families, we consider two stylized theoretical models to compare the behavior of crop yields and supply functions in CGE models with their behavior in shallow structural PE models. We find that the theoretical responsiveness of supply to changes in prices can be similar, depending on parameter choices that define the behavior of implicit supply functions over the domain of applicability defined by the common scenarios used in the AgMIP comparisons. In practice, however, the applied models are more complex and differ in their empirical sensitivity to variations in specificationcomparability of results given parameter choices is an empirical question. To illustrate the issues, sensitivity analysis is done with one global CGE model, MAGNET, to indicate how the results vary with different specification of technical change, and how they compare with the results from PE models. C1 [Robinson, Sherman; d'Croz, Daniel Mason] Int Food Policy Res Inst, Washington, DC 20006 USA. [van Meijl, Hans; Tabeau, Andrzej; Kavallari, Aikaterini] Wageningen Univ & Res Ctr, Agr Econ Res Inst LEI, NL-2585 DB The Hague, Netherlands. [Willenbockel, Dirk] Univ Sussex, Inst Dev Studies, Brighton BN1 9RE, E Sussex, England. [Valin, Hugo; Havlik, Petr] Int Inst Appl Syst Anal, A-2361 Laxenburg, Austria. [Fujimori, Shinichiro; Masui, Toshihiko] Natl Inst Environm Studies, Tsukuba, Ibaraki 3058506, Japan. [Sands, Ron] Econ Res Serv, USDA, Washington, DC 20250 USA. [Wise, Marshall; Calvin, Katherine] Pacific NW Natl Lab, College Pk, MD 20740 USA. [Schmitz, Christoph; Dietrich, Jan Philipp] Potsdam Inst Climate Impact Res, D-14473 Potsdam, Germany. [von Lampe, Martin] Org Econ Cooperat & Dev, F-75775 Paris 16, France. RP Willenbockel, D (reprint author), Univ Sussex, Inst Dev Studies, Brighton BN1 9RE, E Sussex, England. EM d.willenbockel@ids.ac.uk RI Fujimori, Shinichiro/A-1288-2015; van Meijl, Hans/G-6223-2015; Mason-D'Croz, Daniel/M-4254-2016; OI Fujimori, Shinichiro/0000-0001-7897-1796; van Meijl, Hans/0000-0002-2455-6869; Mason-D'Croz, Daniel/0000-0003-0673-2301; Willenbockel, Dirk/0000-0002-6840-0954; Calvin, Katherine/0000-0003-2191-4189 FU Integrated Assessment Research Program in the Office of Science of the United States Department of Energy; Environment Research and Technology Development Fund of the Ministry of the Environment, Japan [A-1103]; climate change research program of NIES; EU; BMBF; CGIAR Research Program on Climate Change, Agriculture and Food Security; United States Department of Agriculture; United Kingdom Department for International Development FX This article is part of the Agricultural Model Intercomparison and Improvement Project's global economic model intercomparison (AgMIP; http://www.agmip.org). We would like to thank the CGIAR Research Program on Climate Change, Agriculture and Food Security, the United States Department of Agriculture, and the United Kingdom Department for International Development for support of AgMIP. The participation of researchers from the Pacific Northwest National Laboratory was funded by the Integrated Assessment Research Program in the Office of Science of the United States Department of Energy. The participation of researchers from the National Institute for Environmental Studies (NIES) was funded by the Environment Research and Technology Development Fund (A-1103) of the Ministry of the Environment, Japan, and the climate change research program of NIES. The participation of researchers from the Potsdam Institute for Climate Impact Research (PIK) was funded by the EU Project VOLANTE and the BMBF Projects GLUES and MACSUR. None of results reported in this article are the official positions of the organizations named here. NR 19 TC 20 Z9 20 U1 4 U2 38 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0169-5150 EI 1574-0862 J9 AGR ECON-BLACKWELL JI Agric. Econ. PD JAN PY 2014 VL 45 IS 1 BP 21 EP 35 DI 10.1111/agec.12087 PG 15 WC Agricultural Economics & Policy; Economics SC Agriculture; Business & Economics GA 292QK UT WOS:000329917000003 ER PT J AU Valin, H Sands, RD van der Mensbrugghe, D Nelson, GC Ahammad, H Blanc, E Bodirsky, B Fujimori, S Hasegawa, T Havlik, P Heyhoe, E Kyle, P Mason-D'Croz, D Paltsev, S Rolinski, S Tabeau, A van Meijl, H von Lampe, M Willenbockel, D AF Valin, Hugo Sands, Ronald D. van der Mensbrugghe, Dominique Nelson, Gerald C. Ahammad, Helal Blanc, Elodie Bodirsky, Benjamin Fujimori, Shinichiro Hasegawa, Tomoko Havlik, Petr Heyhoe, Edwina Kyle, Page Mason-D'Croz, Daniel Paltsev, Sergey Rolinski, Susanne Tabeau, Andrzej van Meijl, Hans von Lampe, Martin Willenbockel, Dirk TI The future of food demand: understanding differences in global economic models SO AGRICULTURAL ECONOMICS LA English DT Article DE World food demand; Socioeconomic pathways; Climate change; Computable general equilibrium; Partial equilibrium ID SYSTEMS AB Understanding the capacity of agricultural systems to feed the world population under climate change requires projecting future food demand. This article reviews demand modeling approaches from 10 global economic models participating in the Agricultural Model Intercomparison and Improvement Project (AgMIP). We compare food demand projections in 2050 for various regions and agricultural products under harmonized scenarios of socioeconomic development, climate change, and bioenergy expansion. In the reference scenario (SSP2), food demand increases by 59-98% between 2005 and 2050, slightly higher than the most recent FAO projection of 54% from 2005/2007. The range of results is large, in particular for animal calories (between 61% and 144%), caused by differences in demand systems specifications, and in income and price elasticities. The results are more sensitive to socioeconomic assumptions than to climate change or bioenergy scenarios. When considering a world with higher population and lower economic growth (SSP3), consumption per capita drops on average by 9% for crops and 18% for livestock. The maximum effect of climate change on calorie availability is -6% at the global level, and the effect of biofuel production on calorie availability is even smaller. C1 [Valin, Hugo; Havlik, Petr] Int Inst Appl Syst Anal, Ecosyst Serv & Management Program, A-2361 Laxenburg, Austria. [Sands, Ronald D.] Econ Res Serv, Resource & Rural Econ Div, USDA, Washington, DC 20250 USA. [van der Mensbrugghe, Dominique] Food & Agr Org United Nations FAO, Agr Dev Econ Div ESAD, I-00153 Rome, Italy. [Nelson, Gerald C.; Mason-D'Croz, Daniel] Int Food Policy Res Inst, Environm & Prod Technol Div, Washington, DC 20006 USA. [Nelson, Gerald C.] Univ Illinois, Champaign, IL 61801 USA. [Ahammad, Helal; Heyhoe, Edwina] ABARES, Canberra, ACT 2601, Australia. [Blanc, Elodie; Paltsev, Sergey] MIT, Joint Program Sci & Policy Global Change, Cambridge, MA 02139 USA. [Bodirsky, Benjamin; Rolinski, Susanne] Potsdam Inst Climate Impact Res PIK, D-14473 Potsdam, Germany. [Fujimori, Shinichiro; Hasegawa, Tomoko] Ctr Social & Environm Syst Res, NIES, Tsukuba, Ibaraki 3058506, Japan. [Kyle, Page] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. [Tabeau, Andrzej; van Meijl, Hans] Wageningen Univ & Res Ctr, Agr Econ Res Inst LEI, NL-2585 DB The Hague, Netherlands. [von Lampe, Martin] OECD, TAD, F-75775 Paris 16, France. [Willenbockel, Dirk] Univ Sussex, Inst Dev Studies, Brighton BN1 9RE, E Sussex, England. RP Valin, H (reprint author), Int Inst Appl Syst Anal, Ecosyst Serv & Management Program, Schlosspl 1, A-2361 Laxenburg, Austria. EM valin@iiasa.ac.at RI Fujimori, Shinichiro/A-1288-2015; van Meijl, Hans/G-6223-2015; Mason-D'Croz, Daniel/M-4254-2016 OI Fujimori, Shinichiro/0000-0001-7897-1796; van Meijl, Hans/0000-0002-2455-6869; Willenbockel, Dirk/0000-0002-6840-0954; Mason-D'Croz, Daniel/0000-0003-0673-2301 FU CGIAR Research Program on Climate Change, Agriculture and Food Security; United States Department of Agriculture; Integrated Assessment Research Program in the Office of Science of the United States Department of Energy; Environment Research and Technology Development Fund of the Ministry of the Environment, Japan [A-1103]; climate change research program of NIES; EU; BMBF FX This article is a contribution to the global economic model intercomparison activity undertaken as part of the Agricultural Model Intercomparison and Improvement Project (AgMIP; http://www.agmip.org). The roots of this effort began in a scenario comparison project organized by the OECD in late 2010 with three models. We would like to thank the CGIAR Research Program on Climate Change, Agriculture and Food Security, the United States Department of Agriculture, and the United Kingdom Department for International Development for support of AgMIP. The scenarios in this study were constructed from a large body of work done in support of the IPCC's Fifth Assessment Report. This prior work includes the Representative Concentration Pathways (http://www.iiasa.ac.at/web-apps/tnt/RcpDb), the Coupled Model Intercomparison Project Phase 5 (http://cmip-pcmdi.llnl.gov/cmip5), the Shared Socioeconomic Pathways (https://secure.iiasa.ac.at/web-apps/ene/SspDb), and the climate impacts on agricultural crop yields from the Inter-Sectoral Impact Model Intercomparison Project (http://www.isi-mip.org).; This study was also made possible by the support of the individual institutions where the authors are based. The participation of researchers from the Pacific Northwest National Laboratory was funded by the Integrated Assessment Research Program in the Office of Science of the United States Department of Energy. The participation of researchers from the National Institute for Environmental Studies (NIES) was funded by the Environment Research and Technology Development Fund (A-1103) of the Ministry of the Environment, Japan, and the climate change research program of NIES. The participation of researchers from the Potsdam Institute for Climate Impact Research (PIK) was funded by the EU Project VOLANTE and the BMBF Projects GLUES and MACSUR. The participation of researchers from the International Institute for Applied Systems Analysis (IIASA) was funded by the EU FP7 project FoodSecure. The participation of researchers from the Agricultural Economics Research Institute (LEI-WUR) was funded by the EU FP7 projects FoodSecure and VOLANTE. None of results reported in this paper are the official positions of the organizations named here. Any errors or omissions remain the responsibility of the authors. NR 30 TC 37 Z9 38 U1 10 U2 78 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0169-5150 EI 1574-0862 J9 AGR ECON-BLACKWELL JI Agric. Econ. PD JAN PY 2014 VL 45 IS 1 BP 51 EP 67 DI 10.1111/agec.12089 PG 17 WC Agricultural Economics & Policy; Economics SC Agriculture; Business & Economics GA 292QK UT WOS:000329917000005 ER PT J AU Schmitz, C van Meijl, H Kyle, P Nelson, GC Fujimori, S Gurgel, A Havlik, P Heyhoe, E d'Croz, DM Popp, A Sands, R Tabeau, A van der Mensbrugghe, D von Lampe, M Wise, M Blanc, E Hasegawa, T Kavallari, A Valin, H AF Schmitz, Christoph van Meijl, Hans Kyle, Page Nelson, Gerald C. Fujimori, Shinichiro Gurgel, Angelo Havlik, Petr Heyhoe, Edwina d'Croz, Daniel Mason Popp, Alexander Sands, Ron Tabeau, Andrzej van der Mensbrugghe, Dominique von Lampe, Martin Wise, Marshall Blanc, Elodie Hasegawa, Tomoko Kavallari, Aikaterini Valin, Hugo TI Land- use change trajectories up to 2050: insights from a global agro- economic model comparison SO AGRICULTURAL ECONOMICS LA English DT Article DE C61; C68; Q11; Q54; Land-use change; Model intercomparison; Land-use models; Land expansion ID GREENHOUSE-GAS EMISSIONS; CARBON; PRODUCTIVITY; AGRICULTURE; ECOSYSTEMS; SYSTEM; TRADE AB Changes in agricultural land use have important implications for environmental services. Previous studies of agricultural land-use futures have been published indicating large uncertainty due to different model assumptions and methodologies. In this article we present a first comprehensive comparison of global agro-economic models that have harmonized drivers of population, GDP, and biophysical yields. The comparison allows us to ask two research questions: (1) How much cropland will be used under different socioeconomic and climate change scenarios? (2) How can differences in model results be explained? The comparison includes four partial and six general equilibrium models that differ in how they model land supply and amount of potentially available land. We analyze results of two different socioeconomic scenarios and three climate scenarios (one with constant climate). Most models (7 out of 10) project an increase of cropland of 10-25% by 2050 compared to 2005 (under constant climate), but one model projects a decrease. Pasture land expands in some models, which increase the treat on natural vegetation further. Across all models most of the cropland expansion takes place in South America and sub-Saharan Africa. In general, the strongest differences in model results are related to differences in the costs of land expansion, the endogenous productivity responses, and the assumptions about potential cropland. C1 [Schmitz, Christoph; Popp, Alexander] Potsdam Inst Climate Impact Res PIK, D-14473 Potsdam, Germany. [van Meijl, Hans; Tabeau, Andrzej; Kavallari, Aikaterini] Wageningen Univ & Res Ctr, Agr Econ Res Inst LEI, NL-2585 DB The Hague, Netherlands. [Kyle, Page; Wise, Marshall] Pacific NW Natl Lab, College Pk, MD 20740 USA. [Nelson, Gerald C.; d'Croz, Daniel Mason] Int Food Policy Res Inst, Washington, DC 20006 USA. [Nelson, Gerald C.] Univ Illinois, Champaign, IL 61801 USA. [Fujimori, Shinichiro; Hasegawa, Tomoko] NIES, Tsukuba, Ibaraki 3058506, Japan. [Gurgel, Angelo] Sao Paulo Sch Econ EESP FGV, BR-01332000 Sao Paulo, Brazil. [Havlik, Petr; Valin, Hugo] Int Inst Appl Syst Anal, A-2361 Laxenburg, Austria. [Heyhoe, Edwina] ABARES, Canberra, ACT 2601, Australia. [Sands, Ron] Econ Res Serv, USDA, Washington, DC 20250 USA. [van der Mensbrugghe, Dominique] Food & Agr Org United Nations FAO, I-00153 Rome, Italy. [von Lampe, Martin] OECD, F-75775 Paris 16, France. [Blanc, Elodie] MIT, Joint Program Sci & Policy Global Change, Cambridge, MA 02139 USA. RP Schmitz, C (reprint author), Potsdam Inst Climate Impact Res PIK, Telegrafenberg A 31, D-14473 Potsdam, Germany. EM schmitz@pik-potsdam.de RI Popp, Alexander/N-7064-2014; Fujimori, Shinichiro/A-1288-2015; van Meijl, Hans/G-6223-2015; Mason-D'Croz, Daniel/M-4254-2016 OI Fujimori, Shinichiro/0000-0001-7897-1796; van Meijl, Hans/0000-0002-2455-6869; Mason-D'Croz, Daniel/0000-0003-0673-2301 FU CGIAR Research Program on Climate Change, Agriculture and Food Security (CCAFS); British government through AgMIP; EU FX This article is part of a global economic model intercomparison activity undertaken under the initiative of the Organisation for Economic Co-operation and Development (OECD) and as a part of the Agricultural Model Intercomparison and Improvement Project (AgMIP-www.agmip.org). We thank the CGIAR Research Program on Climate Change, Agriculture and Food Security (CCAFS) and the British government for their financial support through AgMIP. Contributions by PIK researchers have been supported by the EU FP7 projects VOLANTE and Global IQ. Our individual institutions, listed on the title page, have also made substantial resources available for this effort.; The views expressed in this document are the sole personal responsibility of the authors and do not reflect those of their institutions of affiliation. Any errors or omissions remain the responsibility of the authors. NR 73 TC 48 Z9 48 U1 8 U2 75 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0169-5150 EI 1574-0862 J9 AGR ECON-BLACKWELL JI Agric. Econ. PD JAN PY 2014 VL 45 IS 1 BP 69 EP 84 DI 10.1111/agec.12090 PG 16 WC Agricultural Economics & Policy; Economics SC Agriculture; Business & Economics GA 292QK UT WOS:000329917000006 ER PT J AU Nelson, GC van der Mensbrugghe, D Ahammad, H Blanc, E Calvin, K Hasegawa, T Havlik, P Heyhoe, E Kyle, P Lotze-Campen, H von Lampe, M Mason d'Croz, D van Meijl, H Muller, C Reilly, J Robertson, R Sands, RD Schmitz, C Tabeau, A Takahashi, K Valin, H Willenbockel, D AF Nelson, Gerald C. van der Mensbrugghe, Dominique Ahammad, Helal Blanc, Elodie Calvin, Katherine Hasegawa, Tomoko Havlik, Petr Heyhoe, Edwina Kyle, Page Lotze-Campen, Hermann von Lampe, Martin Mason d'Croz, Daniel van Meijl, Hans Mueller, Christoph Reilly, John Robertson, Richard Sands, Ronald D. Schmitz, Christoph Tabeau, Andrzej Takahashi, Kiyoshi Valin, Hugo Willenbockel, Dirk TI Agriculture and climate change in global scenarios: why don't the models agree SO AGRICULTURAL ECONOMICS LA English DT Article DE Climate change impacts; Economic models of agriculture; Scenarios ID SYSTEM MODEL; DEMAND; CMIP5 AB Agriculture is unique among economic sectors in the nature of impacts from climate change. The production activity that transforms inputs into agricultural outputs involves direct use of weather inputs (temperature, solar radiation available to the plant, and precipitation). Previous studies of the impacts of climate change on agriculture have reported substantial differences in outcomes such as prices, production, and trade arising from differences in model inputs and model specification. This article presents climate change results and underlying determinants from a model comparison exercise with 10 of the leading global economic models that include significant representation of agriculture. By harmonizing key drivers that include climate change effects, differences in model outcomes were reduced. The particular choice of climate change drivers for this comparison activity results in large and negative productivity effects. All models respond with higher prices. Producer behavior differs by model with some emphasizing area response and others yield response. Demand response is least important. The differences reflect both differences in model specification and perspectives on the future. The results from this study highlight the need to more fully compare the deep model parameters, to generate a call for a combination of econometric and validation studies to narrow the degree of uncertainty and variability in these parameters and to move to Monte Carlo type simulations to better map the contours of economic uncertainty. C1 [Nelson, Gerald C.; Mason d'Croz, Daniel; Robertson, Richard] Int Food Policy Res Inst, Washington, DC 20006 USA. [Nelson, Gerald C.] Univ Illinois, Champaign, IL 61801 USA. [van der Mensbrugghe, Dominique] Food & Agr Org United Nations, Agr Dev Econ Div, I-00153 Rome, Italy. [Ahammad, Helal; Heyhoe, Edwina] Australian Bur Agr & Resource Econ & Sci, Canberra, ACT 2601, Australia. [Blanc, Elodie] MIT, Joint Program Sci & Policy Global Change, Cambridge, MA 02142 USA. [Calvin, Katherine; Kyle, Page] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. [Takahashi, Kiyoshi] Ctr Social & Environm Syst Res, Natl Inst Environm Studies, Tsukuba, Ibaraki 3058506, Japan. [Valin, Hugo] Ecosyst Serv & Management Program, Inst Appl Syst Anal, A-2361 Laxenburg, Austria. [Lotze-Campen, Hermann; Mueller, Christoph; Schmitz, Christoph] Potsdam Inst Climate Impact Res, D-14473 Potsdam, Germany. [von Lampe, Martin] Org Econ Cooperat & Dev, Trade & Agr Directorate, F-75775 Paris 16, France. [van Meijl, Hans; Tabeau, Andrzej] Wageningen Univ & Res Ctr, Agr Econ Res Inst LEI, NL-2585 DB The Hague, Netherlands. [Sands, Ronald D.] Econ Res Serv, Resource & Rural Econ Div, USDA, Washington, DC 20250 USA. [Willenbockel, Dirk] Univ Sussex, Inst Dev Studies, Brighton BN1 9RE, E Sussex, England. RP Nelson, GC (reprint author), Int Food Policy Res Inst, Washington, DC 20006 USA. EM nelson.gerald.c@gmail.com RI van Meijl, Hans/G-6223-2015; Mueller, Christoph/E-4812-2016; Mason-D'Croz, Daniel/M-4254-2016; OI van Meijl, Hans/0000-0002-2455-6869; Mueller, Christoph/0000-0002-9491-3550; Calvin, Katherine/0000-0003-2191-4189; Mason-D'Croz, Daniel/0000-0003-0673-2301; Willenbockel, Dirk/0000-0002-6840-0954 FU CGIAR Research Program on Climate Change, Agriculture and Food Security (CCAFS); British government; Environment Research and Technology Development Fund of the Ministry of the Environment, Japan [A-1103]; climate change research program of NIES; Integrated Assessment Research Program in the Office of Science of the United States Department of Energy; EU; BMBF FX This article is a contribution to the global economic model intercomparison activity undertaken as part of the AgMIP Project (www.agmip.org). The roots of this effort began in a scenario comparison project organized by the OECD in late 2010 with three models. We would like to thank the CGIAR Research Program on Climate Change, Agriculture and Food Security (CCAFS), and the British government (through its support for AgMIP) for providing financial support. The scenarios in this study were constructed from a large body of work done in support of the IPCC's Fifth Assessment Report. This prior work includes the RCPs (http://www.iiasa.ac.at/web-apps/tnt/RcpDb), the Coupled Model Intercomparison Project Phase 5 (http://cmip-pcmdi.llnl.gov/cmip5), the Shared Socioeconomic Pathways (https://secure.iiasa.ac.at/web-apps/ene/SspDb), and the climate impacts on agricultural crop yields from the Inter-Sectoral Impact Model Intercomparison Project (http://www.isi-mip.org). This study was also made possible by the support of the individual institutions where the authors are based. The participation of researchers from the National Institute for Environmental Studies (NIES) was funded by the Environment Research and Technology Development Fund (A-1103) of the Ministry of the Environment, Japan, and the climate change research program of NIES. The participation of researchers from the Pacific Northwest National Laboratory was funded by the Integrated Assessment Research Program in the Office of Science of the United States Department of Energy. The participation of researchers from the Potsdam Institute for Climate Impact Research (PIK) was funded by the EU FP7 Projects VOLANTE and GlobalIQ and the BMBF Projects GLUES and MACSUR. We would like to acknowledge Seth Meyer who suggested the decomposition approach used here and an anonymous reviewer for extremely helpful comments.; None of results reported in this article are the official positions of the organizations named here. Any errors or omissions remain the responsibility of the authors. NR 30 TC 38 Z9 38 U1 6 U2 54 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0169-5150 EI 1574-0862 J9 AGR ECON-BLACKWELL JI Agric. Econ. PD JAN PY 2014 VL 45 IS 1 BP 85 EP 101 DI 10.1111/agec.12091 PG 17 WC Agricultural Economics & Policy; Economics SC Agriculture; Business & Economics GA 292QK UT WOS:000329917000007 ER PT J AU Lotze-Campen, H von Lampe, M Kyle, P Fujimori, S Havlik, P van Meijl, H Hasegawa, T Popp, A Schmitz, C Tabeau, A Valin, H Willenbockel, D Wise, M AF Lotze-Campen, Hermann von Lampe, Martin Kyle, Page Fujimori, Shinichiro Havlik, Petr van Meijl, Hans Hasegawa, Tomoko Popp, Alexander Schmitz, Christoph Tabeau, Andrzej Valin, Hugo Willenbockel, Dirk Wise, Marshall TI Impacts of increased bioenergy demand on global food markets: an AgMIP economic model intercomparison SO AGRICULTURAL ECONOMICS LA English DT Article DE Energy demand; Agricultural markets; General equilibrium modeling; Partial equilibrium modeling; Model comparison ID GREENHOUSE-GAS EMISSIONS; LAND-USE; ENERGY; PRODUCTIVITY; SCENARIOS; POLICIES; CAPTURE; STORAGE; SYSTEM AB Integrated Assessment studies have shown that meeting ambitious greenhouse gas mitigation targets will require substantial amounts of bioenergy as part of the future energy mix. In the course of the Agricultural Model Intercomparison and Improvement Project (AgMIP), five global agro-economic models were used to analyze a future scenario with global demand for ligno-cellulosic bioenergy rising to about 100 ExaJoule in 2050. From this exercise a tentative conclusion can be drawn that ambitious climate change mitigation need not drive up global food prices much, if the extra land required for bioenergy production is accessible or if the feedstock, for example, from forests, does not directly compete for agricultural land. Agricultural price effects across models by the year 2050 from high bioenergy demand in an ambitious mitigation scenario appear to be much smaller (+5% average across models) than from direct climate impacts on crop yields in a high-emission scenario (+25% average across models). However, potential future scarcities of water and nutrients, policy-induced restrictions on agricultural land expansion, as well as potential welfare losses have not been specifically looked at in this exercise. C1 [Lotze-Campen, Hermann; Popp, Alexander; Schmitz, Christoph] Potsdam Inst Climate Impact Res PIK, D-14473 Potsdam, Germany. [von Lampe, Martin] OECD, TAD, F-75775 Paris 16, France. [Kyle, Page; Wise, Marshall] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. [Fujimori, Shinichiro; Hasegawa, Tomoko] Ctr Social & Environm Syst Res, NIES, Tsukuba, Ibaraki 3058506, Japan. [Havlik, Petr; Valin, Hugo] Int Inst Appl Syst Anal, Ecosyst Serv & Management Program, A-2361 Laxenburg, Austria. [van Meijl, Hans; Tabeau, Andrzej] Wageningen Univ & Res Ctr, Agr Econ Res Inst LEI, NL-2585 DB The Hague, Netherlands. [Willenbockel, Dirk] Univ Sussex, Inst Dev Studies, Brighton BN1 9RE, E Sussex, England. RP Lotze-Campen, H (reprint author), Potsdam Inst Climate Impact Res PIK, Telegrafenberg A 31, D-14473 Potsdam, Germany. EM lotze-campen@pik-potsdam.de RI Popp, Alexander/N-7064-2014; Fujimori, Shinichiro/A-1288-2015; van Meijl, Hans/G-6223-2015; OI Fujimori, Shinichiro/0000-0001-7897-1796; van Meijl, Hans/0000-0002-2455-6869; Willenbockel, Dirk/0000-0002-6840-0954 FU CGIAR Research Program on Climate Change, Agriculture and Food Security (CCAFS); British government; EU; Integrated Assessment Research Program of the Office of Science of the U.S. Department of Energy FX This article is a contribution to the global economic model intercomparison activity undertaken as part of the AgMIP Project (www.agmip.org). The roots of this effort began in a scenario comparison project organized by the OECD in late 2010 with three models. We would like to thank the CGIAR Research Program on Climate Change, Agriculture and Food Security (CCAFS), and the British government (through its support for AgMIP) for providing financial support. The socioeconomic drivers were developed for the Shared Socio-economic Pathways (SSP) as part of a new set of IPCC scenarios for analyses of climate impacts, adaptation, and mitigation and are available at the SSP data portal https://secure.iiasa.ac.at/web-apps/ene/SspDb. Contributions by PIK researchers have been supported by the EU FP7 projects VOLANTE, LIMITS, and ERMITAGE. Researchers from PNNL were funded by the Integrated Assessment Research Program of the Office of Science of the U.S. Department of Energy. Our individual institutions, listed below, have also made substantial resources available for this effort. None of results reported in this article are the official positions of the organizations named here. Any errors or omissions remain the responsibility of the authors. NR 45 TC 20 Z9 20 U1 4 U2 28 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0169-5150 EI 1574-0862 J9 AGR ECON-BLACKWELL JI Agric. Econ. PD JAN PY 2014 VL 45 IS 1 BP 103 EP 116 DI 10.1111/agec.12092 PG 14 WC Agricultural Economics & Policy; Economics SC Agriculture; Business & Economics GA 292QK UT WOS:000329917000008 ER PT J AU Mailloux, S Zavalov, O Guz, N Katz, E Bocharova, V AF Mailloux, Shay Zavalov, Oleksandr Guz, Nataliia Katz, Evgeny Bocharova, Vera TI Enzymatic filter for improved separation of output signals in enzyme logic systems towards 'sense and treat' medicine SO BIOMATERIALS SCIENCE LA English DT Article ID BIOMOLECULAR LOGIC; CITRATE SYNTHASE; MOLECULAR LOGIC; ROC CURVE; GATES; BIOMARKER; MICROCAPSULES; CHALLENGES; ALGINATE; RELEASE AB The major challenge for the application of autonomous medical sensing systems is the noise produced by non-zero physiological concentrations of the sensed target. If the level of noise is high, then a real signal indicating abnormal changes in the physiological levels of the analytes might be hindered. Inevitably, this could lead to wrong diagnostics and treatment, and would have a negative impact on human health. Here, we report the realization of a filter system implemented to improve both the fidelity of sensing and the accuracy of consequent drug release. A new filtering method was tested in the sensing system for the diagnosis of liver injury. This sensing system used the enzymes alanine transaminase (ALT) and aspartate transaminase (AST) as the inputs. Furthermore, the output of the sensing system was designed to trigger drug release, and therefore, the role of the filter in drug release was also investigated. The drug release system consists of beads with an iron-cross-linked alginate core coated with different numbers of layers of poly-L-lysine. Dissolution of the beads by the output signals of the sensing system in the presence and absence of the filter was monitored by the release of rhodamine-6G dye encapsulated in the beads, mimicking the release of a real drug. The obtained results offer a new view of the problem of noise reduction for systems intended to be part of sense and treat medical devices. C1 [Mailloux, Shay; Zavalov, Oleksandr; Guz, Nataliia; Katz, Evgeny] Clarkson Univ, Dept Chem & Biomol Sci, Potsdam, NY 13699 USA. [Bocharova, Vera] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37830 USA. RP Mailloux, S (reprint author), Clarkson Univ, Dept Chem & Biomol Sci, Potsdam, NY 13699 USA. EM bocharovav@ornl.gov FU National Science Foundation [CBET-1066397]; Laboratory Directed Research and Development Program of Oak Ridge National Laboratory FX This research was supported by the National Science Foundation award # CBET-1066397.; The research was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, and managed by UT-Battelle, LLC, for the U.S. Department of Energy. NR 50 TC 4 Z9 4 U1 5 U2 39 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2047-4830 EI 2047-4849 J9 BIOMATER SCI-UK JI Biomater. Sci. PY 2014 VL 2 IS 2 BP 184 EP 191 DI 10.1039/c3bm60197h PG 8 WC Materials Science, Biomaterials SC Materials Science GA 296IE UT WOS:000330177700005 ER PT J AU Esposito, EX Stouch, TR Wymore, T Madura, JD AF Esposito, Emilio Xavier Stouch, Terry R. Wymore, Troy Madura, Jeffry D. TI Exploring the Physicochemical Properties of Oxime-Reactivation Therapeutics for Cyclosarin, Sarin, Tabun, and VX Inactivated Acetylcholinesterase SO CHEMICAL RESEARCH IN TOXICOLOGY LA English DT Article ID CRYSTAL-STRUCTURES; ORGANOPHOSPHATE EXPOSURE; MOLECULAR DESCRIPTORS; KINETIC-ANALYSIS; ATOMIC CHARGES; SURFACE-AREA; MODEL; COMPLEX; CHOLINESTERASES; DIVERSITY AB The inactivation of acetylcholinesterase (AChE) by, organophosphorus Agent (OP) compounds is a serious Problem regardless of how the individual was exposed: The reactivation of OP-inactivated AChE is dependent on the OP conjugate,, and commonly a specific oxime is better at reactivating a specific OP conjugate than several diverse OP conjugates. The presented research explores the physicochemical properties needed for the reactivation of OP-inactivated AChE. Four different OPs, cyclosarin, sarin, tabun, and VX, were analyzed using the same set of oxime reactivators. A trial descriptor pool of semiempirical, traditional, and molecular interaction field descriptors was used to construct an ensemble of QSAR models for each OP-conjugate pair. Based on the molecular information and the cross-validation ability, individual. QSAR models were selected to be part of an OP-conjugate consensus model. The OP-conjugate specific models provide important insight into the physicochemical properties required to reactivate the OP conjugates of interest. The reactivation of AChE. inactivated with either cyclosarin or tabun requires the oxime therapeutic to possess an overall polar-Positive surface area. Oxime therapeutics for the reactivation of sarin-inactivated AChE are conformationally dependent while oxime reverse therapeutics for VX require a compact region with a highly hydrophilic region and two positively charged pyridine rings. C1 [Esposito, Emilio Xavier] exeResearch LLC, E Lansing, MI 48823 USA. [Stouch, Terry R.] Sci Solut LLC, Princeton Jct, NJ 08550 USA. [Wymore, Troy] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Madura, Jeffry D.] Duquesne Univ, Dept Chem & Biochem, Ctr Computat Sci, Pittsburgh, PA 15282 USA. [Madura, Jeffry D.] Duquesne Univ, Dept Chem & Biochem, Pittsburgh, PA 15282 USA. RP Esposito, EX (reprint author), exeResearch LLC, 32 Univ Dr, E Lansing, MI 48823 USA. EM emilio@exeResearch.com OI Madura, Jeffry/0000-0001-6117-2218 FU exeResearch LLC FX The exeResearch LLC 20% Fund supported this research. NR 68 TC 7 Z9 7 U1 0 U2 21 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0893-228X EI 1520-5010 J9 CHEM RES TOXICOL JI Chem. Res. Toxicol. PD JAN PY 2014 VL 27 IS 1 BP 99 EP 110 DI 10.1021/tx400350b PG 12 WC Chemistry, Medicinal; Chemistry, Multidisciplinary; Toxicology SC Pharmacology & Pharmacy; Chemistry; Toxicology GA 296SG UT WOS:000330205100011 PM 24443939 ER PT J AU Das, P Ho, MH O'Hagan, M Shaw, WJ Bullock, RM Raugei, S Helm, ML AF Das, Parthapratim Ho, Ming-Hsun O'Hagan, Molly Shaw, Wendy J. Bullock, R. Morris Raugei, Simone Helm, Monte L. TI Controlling proton movement: electrocatalytic oxidation of hydrogen by a nickel(II) complex containing proton relays in the second and outer coordination spheres SO DALTON TRANSACTIONS LA English DT Article ID PENDANT AMINES; CATALYSTS; ENERGY; MODEL; ACETONITRILE; VOLTAMMETRY; GENERATION; DIHYDROGEN; LIGANDS; MIMICS AB A nickel bis(diphosphine) complex containing proton relays in the second and outer coordination spheres, Ni(PCy2N(CH2)(2)OMe)(2), (PCy2N(CH2)(2)OMe = 1,5-di(methoxyethyl)-3,7-dicyclohexyl-1,5-diaza-3,7-diphosphacyclooctane), is an electrocatalyst for hydrogen oxidation. The addition of hydrogen to the Ni(II) complex results in rapid formation of three isomers of the doubly protonated Ni(0) complex, [ Ni(PCy2N(CH2)(2)OMe2H)(2)](2+). The three isomers show fast interconversion at 40 degrees C, unique to this complex in this class of catalysts. Under conditions of 1.0 atm H-2 using H2O as a base, catalytic oxidation proceeds at a turnover frequency of 5 s-1 and an overpotential of 720 mV, as determined from the potential at half of the catalytic current. Compared to the previously reported Ni(PCy2NBn)(2) complex, the new complex operates at a faster rate and at a lower overpotential. C1 [Das, Parthapratim; Ho, Ming-Hsun; O'Hagan, Molly; Shaw, Wendy J.; Bullock, R. Morris; Raugei, Simone; Helm, Monte L.] Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Div Phys Sci, Richland, WA 99352 USA. RP Helm, ML (reprint author), Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Div Phys Sci, POB 999,K2-57, Richland, WA 99352 USA. EM monte.helm@pnnl.gov RI Bullock, R. Morris/L-6802-2016 OI Bullock, R. Morris/0000-0001-6306-4851 FU Center for Molecular Electrocatalysis, an Energy Frontier Research Center; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory FX We thank Dr Jonathan Darmon for providing the cover artwork. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the U. S. Department of Energy. NR 35 TC 15 Z9 15 U1 3 U2 27 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. PY 2014 VL 43 IS 7 BP 2744 EP 2754 DI 10.1039/c3dt53074d PG 11 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 295LQ UT WOS:000330118000009 PM 24306451 ER PT J AU Bauer, CA Jones, SC Kinnibrugh, TL Tongwa, P Farrell, RA Vakil, A Timofeeva, TV Khrustalev, VN Allendorf, MD AF Bauer, Christina A. Jones, Simon C. Kinnibrugh, Tiffany L. Tongwa, Paul Farrell, Richard A. Vakil, Avinash Timofeeva, Tatiana V. Khrustalev, Victor N. Allendorf, Mark D. TI Homo- and heterometallic luminescent 2-D stilbene metal-organic frameworks SO DALTON TRANSACTIONS LA English DT Article ID COORDINATION POLYMERS; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURES; TRANSITION-METAL; COMPLEXES; BEHAVIOR; LIGAND; MOF-5; ACID; N,N-DIMETHYLFORMAMIDE AB Metal-organic frameworks (MOFs) can provide a matrix for the assembly of organic chromophores into well-defined geometries, allowing for tuning of the material properties and study of structure-property relationships. Here, we report on the effect of the coordinated metal ion on the luminescence properties of eight isostructural MOFs having the formula (M2ML3)-M-1-L-2(DMF)(2) (M-1 = M-2 = Zn (1), Cd (2), Mn (3), Co (4); M-1 = Zn, M-2 = Cd (5), Mn (6), Co (7); M-1 = Co, M-2 = Mn (8); L = trans-4,4'-stilbene dicarboxylate), synthesized by reaction of the appropriate metal nitrate or mixtures of metal nitrates with LH2 in DMF. The crystal structures of 2, 3 and 5-8 were determined by X-ray diffraction to be composed of trinuclear metal clusters linked by stilbene dicarboxylate linkers in a paddlewheel geometry, extending to form a 2-D layered structure. In the mixed-metal cases, the larger metal ion was found to occupy the octahedral site in the cluster while the smaller ion occupies the tetrahedral positions, suggesting a selective, liganddirected assembly process for the mixed-metal species. Variable temperature magnetic measurements for paramagnetic MOFs 3 and 6-8 were consistent with the site occupancies determined crystallographically, and indicated weak intra-cluster antiferromagnetic coupling for 3 and 8. Comparison between the crystal structures of 2, 3 and 5-8 and those reported for 1 and 4 in the literature reveal close resemblances between linker environments, with important intermolecular stilbene-stilbene geometries that are comparable in all cases. Interestingly, pale-colored 1-3 and 5-7 display very similar emission profiles upon excitation at lambda(ex) = 350 nm, whereas dark-colored 4 and 8 do not exhibit detectable emission spectra. The bright, well-resolved luminescence of 1, 2 and 5 is ascribed to rigidification of the linker upon coordination to the d(10) metal ions, whereas the weaker emission observed for 3, 6 and 7 is presumably a result of quenching due to close proximity of the linker to one or more paramagnetic ions. Time-resolved measurements for 1, 2, 5 and 6 reveal biexponential emission decays, where the lifetime of the longer-lived state corresponds to observed variations in the nearest-neighbor cofacial stilbenestilbene distances in their crystal structures. For 3, a monoexponential decay with shorter lifetime was determined, indicating significant paramagnetic quenching of its emissive state. C1 [Bauer, Christina A.; Farrell, Richard A.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Bauer, Christina A.; Vakil, Avinash] Whittier Coll, Dept Chem, Whittier, CA 90608 USA. [Jones, Simon C.] Georgia Inst Technol, Dept Chem & Biochem, Atlanta, GA 30032 USA. [Kinnibrugh, Tiffany L.; Tongwa, Paul; Timofeeva, Tatiana V.; Khrustalev, Victor N.] New Mexico Highlands Univ, Dept Nat Sci, Las Vegas, NM 87701 USA. [Khrustalev, Victor N.] Inst Organoelement Cpds, Moscow 119991, Russia. [Allendorf, Mark D.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Bauer, CA (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. EM cbauer@whittier.edu FU Faculty Research Grant from Whittier College; NSF Discovery Corps Fellowship [CHE0838320]; NSF [MR 0934212]; Laboratory Directed Research and Development Program at Sandia National Laboratories; U.S. DOE National Nuclear Security Administration [DE-AC04-94AL8500] FX This work was supported by a Faculty Research Grant from Whittier College (CAB), NSF Discovery Corps Fellowship Grant CHE0838320 (CAB), NSF DMR 0934212 PREM Grant (TVT) and the Laboratory Directed Research and Development Program at Sandia National Laboratories (MDA). Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. DOE National Nuclear Security Administration under Contract DE-AC04-94AL85000. We thank Prof. Larry P. Engelhardt for assistance with the FitMart program, Prof. Amy Moskun and Prof. Ralph Isovitsch for help with emission lifetime measurements, Prof. Ken H. Sandhage and Prof. Z. John Zhang for use of their equipment and Peter Hotchkiss and Man Han for experimental support. NR 93 TC 8 Z9 8 U1 11 U2 94 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. PY 2014 VL 43 IS 7 BP 2925 EP 2935 DI 10.1039/c3dt52939h PG 11 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 295LQ UT WOS:000330118000028 PM 24346232 ER PT J AU Monazam, ER Spenik, J Shadle, LJ AF Monazam, Esmail R. Spenik, James Shadle, Lawrence J. TI CO2 Desorption Kinetics for Immobilized Polyethylenimine (PEI) SO ENERGY & FUELS LA English DT Article; Proceedings Paper CT 4th Sino-Australian Symposium on Advanced Coal and Biomass Utilisation Technologies CY DEC 09-11, 2013 CL Wuhan, PEOPLES R CHINA ID CARBON-DIOXIDE; MESOPOROUS SILICA; FLUE-GAS; ADSORPTION; CAPTURE; ADSORBENTS; PARAMETERS; SEPARATION AB The CO2 desorption rate from CO2-loaded immobilized polyethylenimine (PEI) on mesoporous silica was investigated in a fluidized bed unit. Nonisothermal studies were carried in the temperature range of 340-380 K and different heating rate (1.0-2.7 K/min). The tests were performed using two different inlet CO2 concentrations, mainly 16.5% and 33%. The kinetics involved in CO2 desorption was studied by applying various analytical techniques (model-free and model-fitting) to the nonisothermal data. The model-free approach represented by the nonisothermal isoconversional methods revealed that the apparent Arrhenius parameters (A and E-a) increased with extent of conversion for 0 <= X <= 0.3, followed by an approximately nearly constant value at the higher CO2 desorption levels. In the constant-E-a region, the nonisothermal CO2 desorption follows a two-dimensional diffusion model. The apparent Arrhenius parameters (In A and E-a) evaluated were 71.3 +/- 3.6 and 230.5 +/- 13.0 kJ/mol, respectively. C1 [Monazam, Esmail R.; Spenik, James; Shadle, Lawrence J.] US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA. [Monazam, Esmail R.; Spenik, James] REM Engn Serv PLLC, Morgantown, WV 26505 USA. RP Shadle, LJ (reprint author), US DOE, Natl Energy Technol Lab, 3610 Collins Ferry Rd, Morgantown, WV 26507 USA. EM lshadl@netl.doe.gov OI Shadle, Lawrence/0000-0002-6283-3628 FU Department of Energy FX The authors acknowledge the Department of Energy for funding the research through the Fossil Energy's Carbon Sequestration/CO2 Capture Research program. NR 33 TC 5 Z9 5 U1 1 U2 26 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0887-0624 EI 1520-5029 J9 ENERG FUEL JI Energy Fuels PD JAN PY 2014 VL 28 IS 1 BP 650 EP 656 DI 10.1021/ef401879z PG 7 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA 294BU UT WOS:000330018200073 ER PT J AU Jiang, D Wang, F AF Jiang, Dong Wang, Fei TI Current-Ripple Prediction for Three-Phase PWM Converters SO IEEE TRANSACTIONS ON INDUSTRY APPLICATIONS LA English DT Article DE Current ripple; prediction; pulsewidth modulation (PWM); three-phase converter ID CARRIER-BASED-PWM; VOLTAGE-SOURCE INVERTERS; SPACE-VECTOR-MODULATION; OPTIMAL PULSEWIDTH MODULATION; DISTORTION DETERMINING FACTOR; SWITCHING FREQUENCY PWM; HARMONIC DISTORTION; DRIVES; PERFORMANCE; STRATEGIES AB The three-phase pulsewidth-modulation (PWM) converter is one of the most widely used topologies for power conversion. In order to design PWM methods, the influence of PWM methods on the current ripple is needed. This paper studies the current ripple of a three-phase PWM converter with general PWM methods for the design and control of this kind of converter. The current ripple is analyzed with eight different Thevenin equivalent circuits for the eight different voltage vectors. Then, the current-ripple slope and effective time could be achieved for every period. The current ripple could be predicted with both peak and rms values. Analytical predicted results show that discontinuous PWM could generate obviously bigger current ripples than space vector PMW for both peak and rms values with the same conditions. Simulation and experiments are built to verify the analytical results, proving that the theoretical prediction is valid. This analysis provides the basis for the design and control of the PWM method for converters. C1 [Jiang, Dong] United Technol Res Ctr, E Hartford, CT 06118 USA. [Wang, Fei] Univ Tennessee, Ctr Ultrawide Area Resilient Elect Energy Transmi, Knoxville, TN 37996 USA. [Wang, Fei] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Jiang, D (reprint author), United Technol Res Ctr, E Hartford, CT 06118 USA. EM jiangdong.tsinghua@gmail.com; fred.wang@utk.edu FU National Science Foundation/Department of Energy FX The authors would like to thank the National Science Foundation/Department of Energy-supported Center for Ultrawide-area Resilient Electric Energy Transmission Networks for supporting the related research. NR 36 TC 10 Z9 12 U1 2 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0093-9994 EI 1939-9367 J9 IEEE T IND APPL JI IEEE Trans. Ind. Appl. PD JAN-FEB PY 2014 VL 50 IS 1 BP 531 EP 538 DI 10.1109/TIA.2013.2270224 PG 8 WC Engineering, Multidisciplinary; Engineering, Electrical & Electronic SC Engineering GA 297AT UT WOS:000330228100059 ER PT J AU Ihm, Y Cooper, VR Gallego, NC Contescu, CI Morris, JR AF Ihm, Yungok Cooper, Valentino R. Gallego, Nidia C. Contescu, Cristian I. Morris, James R. TI Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID METAL-ORGANIC FRAMEWORKS; FUNCTIONAL THEORY MODEL; HYDROGEN ADSORPTION; CAPTURE; STORAGE AB We present a framework for rapidly predicting gas adsorption properties based on van der Waals density functional calculations and thermodynamic modeling. Utilizing this model and experimentally determined pore size distributions, we are able to accurately predict uptakes in five activated carbon materials without empirical potentials or lengthy simulations. Our results demonstrate that materials with smaller pores and higher heats of adsorption can still have poor adsorption characteristics due to relatively low densities of highly adsorbent pores. C1 [Ihm, Yungok; Morris, James R.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Cooper, Valentino R.; Gallego, Nidia C.; Contescu, Cristian I.; Morris, James R.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Cooper, VR (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM coopervr@ornl.gov; morrisj@ornl.gov RI Cooper, Valentino /A-2070-2012; Morris, J/I-4452-2012; OI Cooper, Valentino /0000-0001-6714-4410; Morris, J/0000-0002-8464-9047; Contescu, Cristian/0000-0002-7450-3722; Gallego, Nidia/0000-0002-8252-0194 FU Materials Sciences and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Science, U.S. Department of Energy [DEAC02-05CH11231] FX We thank Raina Olsen for critical reading of the manuscript. This work was supported by the Materials Sciences and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy. This research used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science, U.S. Department of Energy under Contract No. DEAC02-05CH11231. NR 31 TC 4 Z9 4 U1 1 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD JAN PY 2014 VL 10 IS 1 BP 1 EP 4 DI 10.1021/ct400875n PG 4 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 295UT UT WOS:000330142400001 PM 26579886 ER PT J AU Eslinger, PW Biegalski, SR Bowyer, TW Cooper, MW Haas, DA Hayes, JC Hoffman, I Korpach, E Yi, J Miley, HS Rishel, JP Ungar, K White, B Woods, VT AF Eslinger, P. W. Biegalski, S. R. Bowyer, T. W. Cooper, M. W. Haas, D. A. Hayes, J. C. Hoffman, I. Korpach, E. Yi, J. Miley, H. S. Rishel, J. P. Ungar, K. White, B. Woods, V. T. TI Source term estimation of radioxenon released from the Fukushima Dai-ichi nuclear reactors using measured air concentrations and atmospheric transport modeling SO JOURNAL OF ENVIRONMENTAL RADIOACTIVITY LA English DT Article DE Fukushima Dai-ichi NPP; Xe-133; Source term estimation; Atmospheric modeling ID CTBT VERIFICATION; DISPERSION; ACCIDENT; DEPOSITION; XE-133; SYSTEM; GASES AB Systems designed to monitor airborne radionuclides released from underground nuclear explosions detected radioactive fallout across the northern hemisphere resulting from the Fukushima Dai-ichi Nuclear Power Plant accident in March 2011. Sampling data from multiple International Modeling System locations are combined with atmospheric transport modeling to estimate the magnitude and time sequence of releases of Xe-133. Modeled dilution factors at five different detection locations were combined with 57 atmospheric concentration measurements of Xe-133 taken from March 18 to March 23 to estimate the source term. This analysis suggests that 92% of the 1.24 x 10(19) Bq of Xe-133 present in the three operating reactors at the time of the earthquake was released to the atmosphere over a 3 d period. An uncertainty analysis bounds the release estimates to 54-129% of available Xe-133 inventory. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Eslinger, P. W.; Bowyer, T. W.; Cooper, M. W.; Haas, D. A.; Hayes, J. C.; Miley, H. S.; Rishel, J. P.; Woods, V. T.] Pacific NW Natl Lab, Risk & Decis Sci Grp, Richland, WA 99354 USA. [Biegalski, S. R.] Univ Texas Austin, Austin, TX 78712 USA. [Hoffman, I.; Korpach, E.; Yi, J.; Ungar, K.; White, B.] Hlth Canada, Radiat Protect Bur, Ottawa, ON K1A 0L2, Canada. RP Eslinger, PW (reprint author), Pacific NW Natl Lab, Risk & Decis Sci Grp, 902 Battelle Blvd,POB 999,MSIN K7-76, Richland, WA 99354 USA. EM paul.w.eslinger@pnnl.gov NR 27 TC 13 Z9 14 U1 0 U2 31 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0265-931X EI 1879-1700 J9 J ENVIRON RADIOACTIV JI J. Environ. Radioact. PD JAN PY 2014 VL 127 SI SI BP 127 EP 132 DI 10.1016/j.jenvrad.2013.10.013 PG 6 WC Environmental Sciences SC Environmental Sciences & Ecology GA 293GG UT WOS:000329958800016 PM 24211671 ER PT J AU Aidhy, DS Zhang, YW Weber, WJ AF Aidhy, Dilpuneet S. Zhang, Yanwen Weber, William J. TI Impact of segregation energetics on oxygen conductivity at ionic grain boundaries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID YTTRIA-STABILIZED ZIRCONIA; MOLECULAR-DYNAMICS; DOPED CERIA; THIN-FILMS; DIFFUSION; TRANSPORT; INTERFACES; HETEROSTRUCTURES; ELECTROLYTES; SIMULATION AB In pursuit of whether nanocrystallinity could lead to higher anion conductivity, research has revealed contradicting results exposing the limited understanding of point defect energetics at grain boundaries (GBs)/interfaces. By disentangling and addressing key GB energetics issues related to segregation, migration and binding energies of oxygen vacancies in the presence and absence of dopants at the GBs, as well as the segregation energetics of dopants, we use atomistic simulations of doped nanocrystalline ceria to elucidate that dopant segregation is the key factor leading to degradation of oxygen conductivity in nanocrystalline materials. A framework for designing enhanced conducting nanocrystalline materials is proposed where the focus of doping strategies shifts from the bulk to segregation at GBs. C1 [Aidhy, Dilpuneet S.; Zhang, Yanwen; Weber, William J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Zhang, Yanwen; Weber, William J.] Univ Tennessee, Knoxville, TN 37996 USA. RP Aidhy, DS (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley,POB 2008,MS 6138, Oak Ridge, TN 37831 USA. EM aidhyds@ornl.gov RI Weber, William/A-4177-2008 OI Weber, William/0000-0002-9017-7365 FU Materials Science of Actinides, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences FX This work was 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. The computer simulations were performed at the National Energy Research Scientific Computing Center at Lawrence Berkeley National Laboratory. NR 42 TC 11 Z9 11 U1 0 U2 63 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 PY 2014 VL 2 IS 6 BP 1704 EP 1709 DI 10.1039/c3ta14128d PG 6 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA 292XJ UT WOS:000329935700016 ER PT J AU Su, GM Pho, TV Eisenmenger, ND Wang, C Wudl, F Kramer, EJ Chabinyc, ML AF Su, Gregory M. Pho, Toan V. Eisenmenger, Nancy D. Wang, Cheng Wudl, Fred Kramer, Edward J. Chabinyc, Michael L. TI Linking morphology and performance of organic solar cells based on decacyclene triimide acceptors SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID DISCOTIC LIQUID-CRYSTAL; POLYMER BLEND SEMICONDUCTORS; ABSORPTION FINE-STRUCTURE; THIN-FILM TRANSISTORS; SMALL-MOLECULE; INTERFACIAL SEGREGATION; PHOTOVOLTAIC DEVICES; CONJUGATED POLYMERS; CHARGE-TRANSPORT; BULK AB Bulk heterojunction photovoltaic devices consisting of a novel nonfullerene acceptor based on a decacyclene triimide core and the common polymer donor poly(3-hexylthiophene) exhibit good power conversion efficiency (similar to 1.6%) as-cast. However, thermal annealing results in a drastic decrease in both the efficiency and the electron current. Polarized soft Xray spectroscopy and grazing incidence Xray scattering reveal that thermal annealing results in a reorientation of the acceptor molecules to an edge-on orientation with their pp stacking direction predominantly inplane with the substrate and overall hexagonal packing among planar columnar structures. This packing motif greatly hinders vertical electron transport in bulk heterojunction films. Furthermore, in situ Xray scattering studies show that this critical reorientation occurs even at relatively low temperatures (similar to 60 degrees C). These results are some of the first to highlight differences between the morphology of nonfullerene and fullerene-based bulk heterojunctions and critical parameters that must be controlled when designing future high-performance nonfullerene acceptor molecules. C1 [Su, Gregory M.; Eisenmenger, Nancy D.; Kramer, Edward J.; Chabinyc, Michael L.] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA. [Pho, Toan V.; Wudl, Fred] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA. [Wang, Cheng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Kramer, Edward J.] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA. RP Chabinyc, ML (reprint author), Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA. EM mchabinyc@engineering.ucsb.edu RI Wang, Cheng/A-9815-2014 FU Center for Energy Efficient Materials, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001009, DE-AC02-98CH10886]; National Science Foundation Graduate Research Fellowships [DGE-1144085]; ConvEne IGERT Program [NSF-DGE 0801627]; NSF MRSEC [DMR-1121053]; NSF [CNS-0960316]; MRSEC Program of the NSF [DMR 1121053]; NSF; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Center for Scientific Computing at the CNSI; Center for Scientific Computing at the MRL FX The work in this manuscript was supported as part of the Center for Energy Efficient Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001009. GMS received additional support from National Science Foundation Graduate Research Fellowships (DGE-1144085). TVP acknowledges support from the ConvEne IGERT Program (NSF-DGE 0801627) for the DTI synthesis. We acknowledge support from the Center for Scientific Computing at the CNSI and MRL: an NSF MRSEC (DMR-1121053) and NSF CNS-0960316. The MRL Shared Experimental Facilities are supported by the MRSEC Program of the NSF under Award no. DMR 1121053; a member of the NSF-funded Materials Research Facilities Network (http://www.mrfn.org). Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract no. DE-AC02-98CH10886. Portions of this research were carried out at the Stanford Synchrotron Radiation Light source, a directorate of SLAC National Accelerator Laboratory and an Office of Science User Facility operated for the U. S. Department of Energy Office of Science by Stanford University. So. X-ray scattering experiments were conducted at the Advanced Light Source. 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. Special thanks go to Brian Stahl for help with AFM, Tom Mates for assistance with DSIMS setup, Daniel A. Fischer at the NSLS, and Michael Toney at SSRL. NR 66 TC 13 Z9 13 U1 2 U2 55 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 PY 2014 VL 2 IS 6 BP 1781 EP 1789 DI 10.1039/c3ta14839d PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA 292XJ UT WOS:000329935700025 ER PT J AU Bi, ZH Paranthaman, MP Guo, BK Unocic, RR Meyer, HM Bridges, CA Sun, XG Dai, S AF Bi, Zhonghe Paranthaman, M. Parans Guo, Bingkun Unocic, Raymond R. Meyer, Harry M., III Bridges, Craig A. Sun, Xiao-Guang Dai, Sheng TI High performance Cr, N-codoped mesoporous TiO2 microspheres for lithium-ion batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ELECTRODE MATERIAL; CARBON NANOTUBES; TITANIUM-OXIDES; ANODE MATERIAL; ANATASE TIO2; STORAGE; SPHERES; INTERCALATION; NANOSTRUCTURES; NANOCOMPOSITE AB Cr, N-codoped TiO2 mesoporous microspheres have been successfully synthesized by a facile hydrothermal reaction followed by annealing under an ammonia atmosphere. Through introduction of Cr, the nitrogen doping level was increased from 2.81 at.% for N-doped TiO2 to 5.68 at.% for Cr, N-codoped TiO2, which improves the electrical conductivity of TiO2. When used as an anode for lithium-ion rechargeable batteries, the Cr, N-codoping TiO2 microspheres led to an enhanced performance of 159.6 mA h g(-1) at 5 C with a drop of less than 1% after 300 cycles. C1 [Bi, Zhonghe; Paranthaman, M. Parans; Guo, Bingkun; Bridges, Craig A.; Sun, Xiao-Guang; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Unocic, Raymond R.; Meyer, Harry M., III] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Paranthaman, MP (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM biz1@ornl.gov; paranthamanm@ornl.gov; bridgesca@ornl.gov RI Guo, Bingkun/J-5774-2014; Paranthaman, Mariappan/N-3866-2015; Dai, Sheng/K-8411-2015; OI Paranthaman, Mariappan/0000-0003-3009-8531; Dai, Sheng/0000-0002-8046-3931; Unocic, Raymond/0000-0002-1777-8228 FU Materials Sciences and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Basic Energy Sciences, U.S. Department of Energy; ORISE postdoctoral fellowship FX This work was sponsored by the Materials Sciences and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy. Microscopy work was conducted at the ORNL SHaRE user facility, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. Drs Z. Bi and B. Guo acknowledge the support of the ORISE postdoctoral fellowship. NR 53 TC 34 Z9 34 U1 5 U2 94 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 PY 2014 VL 2 IS 6 BP 1818 EP 1824 DI 10.1039/c3ta14535b PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA 292XJ UT WOS:000329935700030 ER PT J AU Schroeder, DJ Hubaud, AA Vaughey, JT AF Schroeder, D. J. Hubaud, A. A. Vaughey, J. T. TI Stability of the solid electrolyte Li3OBr to common battery solvents SO MATERIALS RESEARCH BULLETIN LA English DT Article DE Ionic conductivity; Energy storage; Diffusion ID LI METAL ANODE; LITHIUM-METAL; LIQUID ELECTROLYTES; CYCLEABILITY; PEROVSKITES; OXIDATION; CERAMICS; OXIDES AB Recently a new class of solid lithium ion conductors was reported based on the anti-perovskite structure, notably Li3OCl and Li3OBr. For many beyond lithium-ion battery uses, the solid electrolyte is envisioned to be in direct contact with liquid electrolytes and lithium metal. In this study we evaluated the stability of the Li3OBr phase against common battery solvents electrolytes, including diethylcarbonate (DEC) and dimethylcarbonate (DMC), as well as a LiPF6 containing commercial electrolyte. In contact with batterygrade organic solvents, Li3OBr was typically found to be insoluble but lost its crystallinity and reacted with available protons and-in some cases with-the solvent. A low temperature h-eat-treatment was able to restore crystallinity of the samples; however evidence of proton ion exchange was conserved. (C) 2013 Published by Elsevier Ltd. C1 [Schroeder, D. J.] No Illinois Univ, Coll Engn & Engn Technol, Dept Engn Technol, De Kalb, IL 60115 USA. [Hubaud, A. A.; Vaughey, J. T.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Vaughey, JT (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM vaughey@anl.gov FU Integrated Laboratory Industry Research Program (ILIRP), Office of Vehicle Technologies, Office of Energy Efficiency and Renewable Energy (EERE) of the U.S. Department of Energy; U.S. Department of Energy Office of Science Laboratory [DE-ACO2-06CH11357] FX The authors gratefully acknowledge support for this work from the Integrated Laboratory Industry Research Program (ILIRP), Office of Vehicle Technologies, Office of Energy Efficiency and Renewable Energy (EERE) of the U.S. Department of Energy. The electron microscopy was accomplished at the Electron Microscopy Center at Argonne National Laboratory, a U.S. Department of Energy Office of Science Laboratory operated under Contract No. DE-ACO2-06CH11357 by UChicago Argonne, LLC. NR 20 TC 8 Z9 8 U1 10 U2 70 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0025-5408 EI 1873-4227 J9 MATER RES BULL JI Mater. Res. Bull. PD JAN PY 2014 VL 49 BP 614 EP 617 DI 10.1016/j.materresbull.2013.10.006 PG 4 WC Materials Science, Multidisciplinary SC Materials Science GA 294XO UT WOS:000330081400095 ER PT J AU Park, SH Lee, D Lee, CS AF Park, Su Han Lee, Donggon Lee, Chang Sik TI Influence of gas-to-liquid fuel on the combustion and pollutant emission characteristics SO PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART D-JOURNAL OF AUTOMOBILE ENGINEERING LA English DT Article DE Gas-to-liquid fuel; biodiesel (soybean oil methyl ester); exhaust emissions; hydrocarbons; compression ignition diesel engine ID COMPRESSION IGNITION ENGINE; LOW-TEMPERATURE COMBUSTION; DIESEL-ENGINE; REDUCTION CHARACTERISTICS; INJECTION STRATEGY; EXHAUST EMISSIONS; GTL-BIODIESEL; PERFORMANCE; BLENDS; MODEL AB The purpose of this work was to investigate the combustion performance and the pollutant emission characteristics of gas-to-liquid fuel in a passenger car's diesel engine. In order to perform this study, the test facilities were set up on a 1.6 l four-cylinder compression ignition diesel engine with a common-rail injection system. Gas-to-liquid fuel combustion under a high-engine-load condition was compared with conventional diesel and biodiesel derived from soybean oil. The performance test results revealed that the gas-to-liquid fuel shows more rapid ignition than diesel and biodiesel do because of its high cetane number. The rates of increase in the combustion pressure in gas-to-liquid fuel and biodiesel were smaller than that in diesel, and the maximum rate of heat release from gas-to-liquid fuel was the lowest among the three test fuels. In terms of emission analysis, gas-to-liquid fuel shows a slight decrease in the nitrogen oxide emissions and significant reductions in the hydrocarbon and the carbon monoxide emissions compared with other test fuels. Meanwhile, the combustion of gas-to-liquid fuel indicates a lower concentration of soot emissions than those from conventional diesel but slightly higher than those from biodiesel owing to the variation in the low heating value parameter. C1 [Park, Su Han] Argonne Natl Lab, Adv Photon Source, Lemont, IL USA. [Lee, Donggon; Lee, Chang Sik] Hanyang Univ, Dept Mech Engn, Seoul 133791, South Korea. RP Lee, CS (reprint author), Hanyang Univ, Dept Mech Engn, 17 Haengdang Dong, Seoul 133791, South Korea. EM cslee@hanyang.ac.kr FU Second Brain Korea 21 Project; National Research Foundation of Korea [2012007015]; Ministry of Education, Science and Technology, Republic of Korea FX This work was supported by the Second Brain Korea 21 Project and by the National Research Foundation of Korea (grant number 2012007015) funded by the Ministry of Education, Science and Technology, Republic of Korea. NR 41 TC 4 Z9 4 U1 2 U2 13 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 0954-4070 EI 2041-2991 J9 P I MECH ENG D-J AUT JI Proc. Inst. Mech. Eng. Part D-J. Automob. Eng. PD JAN PY 2014 VL 228 IS 1 BP 85 EP 93 DI 10.1177/0954407013504743 PG 9 WC Engineering, Mechanical; Transportation Science & Technology SC Engineering; Transportation GA 293HK UT WOS:000329961800006 ER PT J AU Negron-Juarez, R Baker, DB Chambers, JQ Hurtt, GC Goosem, S AF Negron-Juarez, Robinson Baker, David B. Chambers, Jeffrey Q. Hurtt, George C. Goosem, Stephen TI Multi-scale sensitivity of Landsat and MODIS to forest disturbance associated with tropical cyclones SO REMOTE SENSING OF ENVIRONMENT LA English DT Article DE Multispectral data; Tropical cyclones; Tree mortality; Tree species; Topography; Tropical cyclone surface winds ID HURRICANE KATRINA; NEW-ENGLAND; CATASTROPHIC WIND; BRAZILIAN AMAZON; REGIONAL IMPACTS; NOAA AVHRR; DAMAGE; VEGETATION; LANDSCAPE; RECOVERY AB Multispectral data from satellites are widely used to study the effects of extreme weather events in forest ecosystems at a variety of spatial and temporal scales. Understanding the sensitivity of these data is important since these phenomena are projected to increase as climate changes. The Moderate Resolution Imaging Spectroradiometer (MODIS) and Landsat data were used to study the observed patterns of forest disturbance at different spatial scales in temperate forest (US Gulf Coast) produced by tropical cyclones Charley (2004), Katrina (2005), Rita (2005), and Gustav (2008), and in tropical rainforests (Australia) produced by cyclone Yasi (2011). The severity of forest disturbance was quantified by applying spectral mixture analysis to the MODIS and Landsat coverages. Field studies were used to verify and compare the results. At the local scale Landsat data was sensitive to forest disturbance both within and between forest types. Higher tree mortality was observed in tropical rainforests than in temperate forests. This observation may be explained by forest type characteristics such as stem density, forest adaptation, and depth of root systems. At the species level, Landsat showed a gradient of forest resilience to tropical cyclone winds that agreed with observational field studies. At the landscape scale, the observed topographic effects on disturbance patterns were well represented by the MODIS data. Positive covariance was observed between surface orientation and slope on the severity of disturbance. Greater levels of disturbance were observed on windward surfaces with steeper slopes. Finally, at the regional scale, MODIS reproduced the pattern of forest damage associated with cyclone winds. The highest level of forest disturbance was observed on the right side of the cyclone track in the northern hemisphere (US Gulf Coast forest ecosystems) and on the left side in the southern hemisphere (Australian rainforest). At the regional scale, forest disturbance was positively associated with the decrease of wind speeds in an inland direction. Tropical cyclone surface winds explained 20% of forest disturbance, although characteristics of cumulative processes could cause this to be underestimated. (C) 2013 Elsevier Inc. All rights reserved. C1 [Negron-Juarez, Robinson; Baker, David B.; Chambers, Jeffrey Q.] Tulane Univ, Dept Ecol & Evolutionary Biol, New Orleans, LA 70118 USA. [Negron-Juarez, Robinson] Harvard Univ, Dept Earth & Planetary Sci, Cambridge, MA 02138 USA. [Negron-Juarez, Robinson; Chambers, Jeffrey Q.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Climate Sci Dept, Berkeley, CA 94720 USA. [Hurtt, George C.] Univ Maryland, Dept Geog Sci, College Pk, MD 20742 USA. [Goosem, Stephen] Wet Trop Management Author, Cairns, Qld 4870, Australia. RP Negron-Juarez, R (reprint author), Tulane Univ, Dept Ecol & Evolutionary Biol, 6489 St Charles Ave, New Orleans, LA 70118 USA. EM robinson.inj@lbl.gov; davidb1972@hotmail.com; jchambers@lbl.gov; gchurtt@umd.edu; steve.goosem@wtma.qld.gov.au RI Chambers, Jeffrey/J-9021-2014; Negron-Juarez, Robinson/I-6289-2016 OI Chambers, Jeffrey/0000-0003-3983-7847; FU NASA-IDS [NNX10AP11G]; DOE's Office of Biological and Environmental Research [DE-AC02-05CH11231] FX Funding from a NASA-IDS (NNX10AP11G) grant to the University of Maryland with a subcontract to Tulane University, and DOE's Office of Biological and Environmental Research (Contract No. DE-AC02-05CH11231), under the Climate and Earth System Modeling Program, supported the work presented here. NR 75 TC 9 Z9 9 U1 2 U2 38 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0034-4257 EI 1879-0704 J9 REMOTE SENS ENVIRON JI Remote Sens. Environ. PD JAN PY 2014 VL 140 BP 679 EP 689 DI 10.1016/j.rse.2013.09.028 PG 11 WC Environmental Sciences; Remote Sensing; Imaging Science & Photographic Technology SC Environmental Sciences & Ecology; Remote Sensing; Imaging Science & Photographic Technology GA 290NS UT WOS:000329766200055 ER PT J AU Nelin, CJ Bagus, PS Ilton, ES AF Nelin, Connie J. Bagus, Paul S. Ilton, Eugene S. TI Theoretical analysis of the U L-3-edge NEXAFS in U oxides SO RSC ADVANCES LA English DT Article ID URANIUM; XPS; INSIGHTS; SPECTRA AB Rigorous theoretical studies of the electronic structure to describe the Uranium L-3 near edge X-ray absorption fine structure, NEXAFS, of different oxidation states of U in UOx are reported. Key features of the spectra are related to the ligand field splitting of the excited state orbitals. Furthermore, the ligand field splitting is related to the different extent of covalent mixing that occur at different U-O distances for the different oxidation states. The theoretical relative energies and intensities are based on electronic wavefunctions for cluster models of the oxides. This allows a direct relationship to be established between the L-3-edge NEXAFS features and the covalent mixing in the oxides. Correlations are established between the width of the L-3 NEXAFS and the U-O distance and these correlations are shown to reflect the character of the chemical interaction between the U cations and the O anions. C1 [Bagus, Paul S.] Univ N Texas, Dept Chem, Denton, TX 76203 USA. [Ilton, Eugene S.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Nelin, CJ (reprint author), Univ N Texas, Dept Chem, Denton, TX 76203 USA. EM bagus@unt.edu RI Bagus, Paul/M-1273-2015 FU Geosciences Research Program, Office of Basic Energy Sciences, U.S. DOE FX We acknowledge support by the Geosciences Research Program, Office of Basic Energy Sciences, U.S. DOE. NR 25 TC 8 Z9 8 U1 2 U2 26 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2014 VL 4 IS 14 BP 7148 EP 7153 DI 10.1039/c3ra46738d PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 293RU UT WOS:000329992200040 ER PT J AU Kim, H Ralph, J AF Kim, Hoon Ralph, John TI A gel-state 2D-NMR method for plant cell wall profiling and analysis: a model study with the amorphous cellulose and xylan from ball-milled cotton linters SO RSC ADVANCES LA English DT Article ID C-13 NMR-SPECTROSCOPY; MULTIDIMENSIONAL NMR; STRUCTURAL FEATURES; LIGNIN COMPOSITION; CROSS-LINKING; 2D NMR; ACID; OLIGOSACCHARIDES; BIRCH; SEEDS AB A recently developed "gel-state NMR method" that simply swells plant cell walls in a DMSO-d(6)/pyridine-d(5) (4 : 1) solvent system and uses a high-resolution solution state 2D-NMR (HSQC) technique has been successfully applied to whole plant cell wall 2D-NMR profiling studies. However, there was limited information to assign many polysaccharide peaks unlike lignin structures. Here we collected NMR data from various cellulose and xylan models using the same solvent system to assign the unknown peaks. Furthermore, DMSO-soluble cellulose and xylan fractions were prepared from ball-milled cotton linter cellulose, and the detailed chemical structures were analyzed. The major component of cotton is cellulose (95-99%), but it typically contains similar to 2% hemicelluloses. Xylan in particular was isolated and identified along with the amorphous cellulose in this study. The fully assigned spectra of cellulose and xylan provided invaluable database information for peak assignment and authentication that will be directly used to screen and identify the two main polysaccharide components from various whole cell wall NMR spectra in the same solvent system. C1 [Kim, Hoon; Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, Dept Biochem, Madison, WI 53726 USA. [Kim, Hoon; Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. [Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, Dept Biochem, Dept Biol Syst Engn, Madison, WI 53706 USA. RP Kim, H (reprint author), Univ Wisconsin, Wisconsin Energy Inst, Dept Biochem, 1552 Univ Ave, Madison, WI 53726 USA. EM hoonkim@wisc.edu; jralph@wisc.edu FU DOE Great Lakes Bioenergy Research Center; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-FC02-07ER64494] FX This research was funded by the DOE Great Lakes Bioenergy Research Center (http://www. greatlakesbioenergy. org), which is supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through Cooperative Agreement DE-FC02-07ER64494 between The Board of Regents of the University of Wisconsin System and the U.S. Department of Energy. NR 76 TC 23 Z9 23 U1 6 U2 70 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2014 VL 4 IS 15 BP 7549 EP 7560 DI 10.1039/c3ra46338a PG 12 WC Chemistry, Multidisciplinary SC Chemistry GA 297FL UT WOS:000330241000029 ER PT J AU Cheng, JF Rathi, SJ Stradins, P Frey, GL Collins, RT Williams, SKR AF Cheng, Jifang Rathi, Somilkumar J. Stradins, Paul Frey, Gitti L. Collins, Reuben T. Williams, S. Kim Ratanathanawongs TI Free standing silica thin films with highly ordered perpendicular nanopores SO RSC ADVANCES LA English DT Article ID SINGLE-CRYSTAL CR2O3; MESOPOROUS SILICA; MAGNETIC-FIELD; LIQUID-CRYSTAL; NANOWIRES; ALIGNMENT; GROWTH; MESOCHANNELS; MECHANISM; SYSTEM AB The synthesis of mesoporous silica thin films on nontraditional conductive substrates using an electro-assisted self-assembly (EASA) technique is described. This work extends prior demonstrations of EASA by exploring the effects of precursor sol pH, temperature, and substrate roughness and describes a new approach to synthesizing a mesoporous silica film that is detachable from the substrate. The latter uses a conductive polymer as a planarization layer for successful EASA on indium-tin oxide coated glass (ITO) and as a sacrificial layer that can be subsequently dispersed in water to release the silica film. This is a particularly important development because it opens up possibilities for synthesizing perpendicularly aligned nanoporous silica on a broad range of surfaces and non-conductive substrates and producing free standing nanostructured thin films. The silica films that are produced have well ordered hexagonally packed mesopores that are vertical to the substrate surface. The thicknesses of these mesoporous silica films were examined by scanning electron microscopy (SEM) and determined to be controllably variable between similar to 100 and 200 nm. Transmission electron microscopy (TEM) showed organized porous structural features that were approximately 3 nm in diameter. Grazing-incidence small angle X-ray scattering (GISAXS) analysis yielded an similar to 4.2 nm pore-to-pore distance and confirmed that a p6mm orientation persisted throughout the 6 cm(2) mesoporous silica film samples. C1 [Cheng, Jifang; Williams, S. Kim Ratanathanawongs] Colorado Sch Mines, Dept Chem & Geochem, Golden, CO 80401 USA. [Rathi, Somilkumar J.] Arizona State Univ, Sch Engn Matter Transport & Energy, Tempe, AZ 85287 USA. [Stradins, Paul] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Frey, Gitti L.] Technion Israel Inst Technol, Dept Mat Engn, IL-32000 Haifa, Israel. [Collins, Reuben T.] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA. RP Williams, SKR (reprint author), Colorado Sch Mines, Dept Chem & Geochem, Golden, CO 80401 USA. EM krwillia@mines.edu RI Collins, Reuben/O-2545-2014 OI Collins, Reuben/0000-0001-7910-3819 FU National Science Foundation [DMR-0820518] FX This material is based upon work supported by the National Science Foundation sponsored Renewable Energy Material Research Science and Engineering Center (REMRSEC) under DMR-0820518. We gratefully acknowledge the assistance of John Chandler and Gary Zito for electron microscopy, David Grosso for GISAXS, Tom Brenner for AFM measurements, and all REMRSEC members for insightful discussions. NR 34 TC 7 Z9 7 U1 2 U2 64 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2014 VL 4 IS 15 BP 7627 EP 7633 DI 10.1039/c3ra46666c PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA 297FL UT WOS:000330241000039 ER PT J AU Zayas, J AF Zayas, Jose TI Advancing Ocean Renewable Energy In the United States SO SEA TECHNOLOGY LA English DT Article C1 US DOE, Wind & Water Power Technol Off, Washington, DC 20585 USA. RP Zayas, J (reprint author), US DOE, Wind & Water Power Technol Off, Washington, DC 20585 USA. NR 0 TC 0 Z9 0 U1 1 U2 5 PU COMPASS PUBLICATIONS, INC PI ARLINGTON PA 1501 WILSON BLVD., STE 1001, ARLINGTON, VA 22209-2403 USA SN 0093-3651 J9 SEA TECHNOL JI Sea Technol. PD JAN PY 2014 VL 55 IS 1 BP 10 EP 12 PG 3 WC Engineering, Ocean SC Engineering GA 299SI UT WOS:000330415600002 ER PT J AU Zhang, WH Zhang, LL Mao, SY Qiu, RL AF Zhang, Weihua Zhang, Lulu Mao, Shengyao Qiu, Rongliang TI Migration and Stabilization of Multiple Heavy Metals in an Aged Contaminated Soil under a Constant Voltage Electric Field SO SOIL & SEDIMENT CONTAMINATION LA English DT Article DE Electro-migration; heavy metals; stabilization; metal mobility ID SCALE ELECTROKINETIC REMEDIATION; HEXAVALENT CHROMIUM; REMOVAL; EXTRACTION; SLUDGE; COPPER; LEAD; ELECTROLYTES; PHENANTHRENE; AMENDMENTS AB With the aim of metal decontamination, migration and stabilization of multiply heavy metals in an aged contaminated soil under a constant 1V cm(-1) parallel-plate electric field were investigated through monitoring the metal migration in the anolyte, as well as analyzing their species distribution residual in soil. Besides anionic Cr(VI), cationic metals were also found in the anolyte, primarily by the concentration-gradient-driven diffusion of free ions, especially when the produced H+ considerably increased their levels in the soil. After 295h, parts of Cu, Cr, Ni, and Zn were found to electro-migrate into the intermediate area, but no obvious Pb migration was observed, likely ascribed to its own great inertia and precipitation with the present Cr(VI). However, in the whole, only 5.3% of Zn and 2.7% of Ni were separated, while the release of other heavy metals was almost ignorable. Although Pb mobility in the soil near the anode even increased three times, the overall metal mobility in all sample locations was found to significantly reduce under the electric field, indicating an effective stabilization approach. Moreover, compared with the bottom soil, the top soil near the anode was found to have a lower pH, higher moisture, lower heavy metal concentrations, and less soil oxidant demand; these phenomena may be due to a faster electro-migration of charged ions, especially H+, in the top soil. Therefore, such a divergence may considered to improve the current simulation approach for a realistic estimation of the actual metal and H+ electro-migration rate and the associated behavior under an electric field. C1 [Zhang, Weihua; Zhang, Lulu; Mao, Shengyao; Qiu, Rongliang] Sun Yat Sen Univ, Sch Environm Sci & Engn, Guangzhou 510275, Guangdong, Peoples R China. [Zhang, Weihua] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. RP Zhang, WH (reprint author), Sun Yat Sen Univ, Sch Environm Sci & Engn, Guangzhou 510275, Guangdong, Peoples R China. EM zhangwh5@mail.sysu.edu.cn RI QIU, Rong-Liang/F-9450-2012 FU National Natural Science Foundation of China [41272383]; Guangzhou Municipal Science and Technology Plan Project [2012J2200020]; China Scholarship Council [2011638506] FX The authors wish to thank the National Natural Science Foundation of China (project No. 41272383), Guangzhou Municipal Science and Technology Plan Project (Contract No: 2012J2200020), and State Scholarship Fund (No. 2011638506) from China Scholarship Council for financial support of this study. NR 40 TC 1 Z9 1 U1 5 U2 40 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 1532-0383 EI 1549-7887 J9 SOIL SEDIMENT CONTAM JI Soil. Sediment. Contam. PD JAN 1 PY 2014 VL 23 IS 5 BP 540 EP 556 DI 10.1080/15320383.2014.840261 PG 17 WC Environmental Sciences SC Environmental Sciences & Ecology GA 297NP UT WOS:000330262500004 ER PT J AU Singhal, P Small, W Cosgriff-Hernandez, E Maitland, DJ Wilson, TS AF Singhal, Pooja Small, Ward Cosgriff-Hernandez, Elizabeth Maitland, Duncan J. Wilson, Thomas S. TI Low density biodegradable shape memory polyurethane foams for embolic biomedical applications SO ACTA BIOMATERIALIA LA English DT Article DE Shape memory polyurethane; Polycaprolactone triol; Low density foams; Degradation rate; FTIR ID DETACHABLE COILS; POLYMER FOAMS; INTRACRANIAL ANEURYSMS; URETHANE NETWORKS; SCAFFOLDS; DEGRADATION AB Low density shape memory polymer foams hold significant interest in the biomaterials community for their potential use in minimally invasive embolic biomedical applications. The unique shape memory behavior of these foams allows them to be compressed to a miniaturized form, which can be delivered to an anatomical site via a transcatheter process and thereafter actuated to embolize the desired area. Previous work in this field has described the use of a highly covalently crosslinked polymer structure for maintaining excellent mechanical and shape memory properties at the application-specific ultralow densities. This work is aimed at further expanding the utility of these biomaterials, as implantable low density shape memory polymer foams, by introducing controlled biodegradability. A highly covalently crosslinked network structure was maintained by use of low molecular weight, symmetrical and polyfunctional hydroxyl monomers such as polycaprolactone triol (PCL-t, Mn = 900 g), N,N,N0,N0-tetrakis(hydroxypropyl)ethylenediamine and tris(2-hydroxyethyl)amine. Control over the degradation rate of the materials was achieved by changing the concentration of the degradable PCL-t monomer and by varying the material hydrophobicity. These porous SMP materials exhibit a uniform cell morphology and excellent shape recovery, along with controllable actuation temperature and degradation rate. We believe that they form a new class of low density biodegradable SMP scaffolds that can potentially be used as "smart" non-permanent implants in multiple minimally invasive biomedical applications. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Singhal, Pooja; Small, Ward; Wilson, Thomas S.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Singhal, Pooja; Cosgriff-Hernandez, Elizabeth; Maitland, Duncan J.] 3120 Texas A&M Univ, Dept Biomed Engn, College Stn, TX 77843 USA. RP Maitland, DJ (reprint author), 3120 Texas A&M Univ, Dept Biomed Engn, 5045 Emerging Technol Bldg, College Stn, TX 77843 USA. EM djmaitland@tamu.edu; wilson97@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344]; National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering [R01EB000462]; Lawrence Livermore National Laboratory Directed Research and Development (LDRD) [04-LW-054, 04-ERD-093] FX This work was partially performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) under Contract DE-AC52-07NA27344 and supported by the National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering Grant R01EB000462 and by Lawrence Livermore National Laboratory Directed Research and Development (LDRD) Grants 04-LW-054 and 04-ERD-093. The authors thank Dr. Steve Letts, Dr. Michael Stadderman and Dr. Suhas Bhandarkar at LLNL for their assistance with the FTIR experiments. NR 38 TC 36 Z9 37 U1 18 U2 125 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1742-7061 EI 1878-7568 J9 ACTA BIOMATER JI Acta Biomater. PD JAN PY 2014 VL 10 IS 1 BP 67 EP 76 DI 10.1016/j.actbio.2013.09.027 PG 10 WC Engineering, Biomedical; Materials Science, Biomaterials SC Engineering; Materials Science GA 292HR UT WOS:000329893300008 PM 24090987 ER PT J AU Wan, Q Zhang, Q Hamilton-Brehm, S Weiss, K Mustyakimov, M Coates, L Langan, P Graham, D Kovalevsky, A AF Wan, Qun Zhang, Qiu Hamilton-Brehm, Scott Weiss, Kevin Mustyakimov, Marat Coates, Leighton Langan, Paul Graham, David Kovalevsky, Andrey TI X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism SO ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY LA English DT Article ID ENZYMATIC GLYCOSIDE HYDROLYSIS; BACILLUS-CIRCULANS XYLANASE; ACTIVE-SITE MUTANTS; TRICHODERMA-REESEI; OLIGOSACCHARIDE BINDING; COVALENT INTERMEDIATE; CELLULOMONAS-FIMI; MASS-SPECTROMETRY; STRUCTURAL BASIS; SUBSTRATE AB Xylanases catalyze the hydrolysis of plant hemicellulose xylan into oligosaccharides by cleaving the main-chain glycosidic linkages connecting xylose subunits. To study ligand binding and to understand how the pH constrains the activity of the enzyme, variants of the Trichoderma reesei xylanase were designed to either abolish its activity (E177Q) or to change its pH optimum (N44H). An E177Q-xylohexaose complex structure was obtained at 1.15 angstrom resolution which represents a pseudo-Michaelis complex and confirmed the conformational movement of the thumb region owing to ligand binding. Co-crystallization of N44H with xylohexaose resulted in a hydrolyzed xylotriose bound in the active site. Co-crystallization of the wild-type enzyme with xylopentaose trapped an aglycone xylotriose and a transglycosylated glycone product. Replacing amino acids near Glu177 decreased the xylanase activity but increased the relative activity at alkaline pH. The substrate distortion in the E177Q-xylohexaose structure expands the possible conformational itinerary of this xylose ring during the enzyme-catalyzed xylan-hydrolysis reaction. C1 [Wan, Qun; Zhang, Qiu; Weiss, Kevin; Mustyakimov, Marat; Coates, Leighton; Langan, Paul; Kovalevsky, Andrey] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Wan, Qun] Yangzhou Univ, Coll Med, Dept Biochem, Yangzhou 225001, Peoples R China. [Hamilton-Brehm, Scott; Graham, David] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. RP Kovalevsky, A (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, POB 2008, Oak Ridge, TN 37831 USA. EM kovalevskyay@ornl.gov RI Graham, David/F-8578-2010; Langan, Paul/N-5237-2015; Weiss, Kevin/I-4669-2013; OI Graham, David/0000-0001-8968-7344; Langan, Paul/0000-0002-0247-3122; Weiss, Kevin/0000-0002-6486-8007; Coates, Leighton/0000-0003-2342-049X; Wan, Qun/0000-0002-8309-0341; Kovalevsky, Andrey/0000-0003-4459-9142 FU Laboratory Directed Research and Development Program (LDRD) at Oak Ridge National Laboratory; US Department of Energy's Office of Science [DE-AC05-00OR22725, DE-AC02-06CH11357]; Office of Biological and Environmental Research; Office of Basic Energy Sciences, United States Department of Energy; UT-Battelle LLC [DE-AC05-00OR22725]; US Department of Energy FX This research was supported by the Laboratory Directed Research and Development Program (LDRD) at Oak Ridge National Laboratory, which is managed by UT-Battelle LLC for the US Department of Energy's Office of Science under contract No. DE-AC05-00OR22725. The Office of Biological and Environmental Research supported research at the Oak Ridge National Laboratory Center for Structural Molecular Biology (CSMB) using facilities supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, United States Department of Energy. LC, PL and AK were partly supported by the Office of Basic Energy Sciences, United States Department of Energy. We thank the members of the 19ID beamline at the Advanced Photon Source at Argonne National Laboratory for assistance with data collection. Argonne is operated by UChicago Argonne LLC for the US Department of Energy's Office of Science under contract DE-AC02-06CH11357. Notice: This manuscript has been authored by UT-Battelle LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy. NR 63 TC 9 Z9 9 U1 2 U2 24 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1399-0047 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Biol. Crystallogr. PD JAN PY 2014 VL 70 BP 11 EP 23 DI 10.1107/S1399004713023626 PN 1 PG 13 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA 293AD UT WOS:000329942900003 PM 24419374 ER PT J AU Pletnev, S Subach, FV Verkhusha, VV Dauter, Z AF Pletnev, Sergei Subach, Fedor V. Verkhusha, Vladislav V. Dauter, Zbigniew TI The rotational order-disorder structure of the reversibly photoswitchable red fluorescent protein rsTagRFP SO ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY LA English DT Article ID LATTICE-TRANSLOCATION DEFECTS; CO-CRYSTAL; ABSORBENCY; ANTIBODY AB The rotational order-disorder (OD) structure of the reversibly photoswitchable fluorescent protein rsTagRFP is discussed in detail. The structure is composed of tetramers of 222 symmetry incorporated into the lattice in two different orientations rotated 90 degrees with respect to each other around the crystal c axis and with tetramer axes coinciding with the crystallographic twofold axes. The random distribution of alternatively oriented tetramers in the crystal creates the rotational OD structure with statistically averaged I422 symmetry. Despite order-disorder pathology, the structure of rsTagRFP has electron-density maps of good quality for both non-overlapping and overlapping parts of the model. The crystal contacts, crystal internal architecture and a possible mechanism of rotational OD crystal formation are discussed. C1 [Pletnev, Sergei] Argonne Natl Lab, Basic Res Program, Leidos Biomed Res Inc, Argonne, IL 60439 USA. [Pletnev, Sergei; Dauter, Zbigniew] Argonne Natl Lab, Macromol Crystallog Lab, NCI, Argonne, IL 60439 USA. [Subach, Fedor V.; Verkhusha, Vladislav V.] Yeshiva Univ Albert Einstein Coll Med, Dept Anat & Struct Biol, Bronx, NY 10461 USA. RP Pletnev, S (reprint author), Argonne Natl Lab, Basic Res Program, Leidos Biomed Res Inc, 9700 S Cass Ave, Argonne, IL 60439 USA. EM pletnevs@mail.nih.gov; dauter@anl.gov RI Subach, Fedor/K-7080-2014 FU US Department of Energy, Office of Science, Office of Basic Energy Sciences [W-31-109-Eng-38]; National Cancer Institute, National Institutes of Health (NIH) [HHSN261200800001E]; Intramural Research Program of the NIH, the National Cancer Institute, the Center for Cancer Research; NIH [GM073913, CA164468] FX Diffraction data were collected on the SER-CAT 22BM beamline at the Advanced Photon Source, Argonne National Laboratory. Use of the Advanced Photon Source was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. W-31-109-Eng-38. This work was supported in part with Federal funds from the National Cancer Institute, National Institutes of Health (NIH) contract No. HHSN261200800001E, the Intramural Research Program of the NIH, the National Cancer Institute, the Center for Cancer Research and by NIH grants GM073913 and CA164468 to VVV. The content of this publication does not necessarily reflect the views or policies of the Department of Health and Human Services, nor does the mention of trade names, commercial products or organizations imply endorsement by the US Government. NR 31 TC 0 Z9 0 U1 0 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1399-0047 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Biol. Crystallogr. PD JAN PY 2014 VL 70 BP 31 EP 39 DI 10.1107/S1399004713024644 PN 1 PG 9 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA 293AD UT WOS:000329942900005 PM 24419376 ER PT J AU Klei, HE Moriarty, NW Echols, N Terwilliger, TC Baldwin, ET Pokross, M Posy, S Adams, PD AF Klei, Herbert E. Moriarty, Nigel W. Echols, Nathaniel Terwilliger, Thomas C. Baldwin, Eric T. Pokross, Matt Posy, Shana Adams, Paul D. TI Ligand placement based on prior structures: the guided ligand-replacement method SO ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY LA English DT Article ID PROTEIN DATA-BANK; HIGH-THROUGHPUT CRYSTALLOGRAPHY; DRUG DESIGN; TOOL; INFORMATION; REFINEMENT; GENERATION; INHIBITORS; COMPLEXES; ALGORITHM AB The process of iterative structure-based drug design involves the X-ray crystal structure determination of upwards of 100 ligands with the same general scaffold (i.e. chemotype) complexed with very similar, if not identical, protein targets. In conjunction with insights from computational models and assays, this collection of crystal structures is analyzed to improve potency, to achieve better selectivity and to reduce liabilities such as absorption, distribution, metabolism, excretion and toxicology. Current methods for modeling ligands into electron-density maps typically do not utilize information on how similar ligands bound in related structures. Even if the electron density is of sufficient quality and resolution to allow de novo placement, the process can take considerable time as the size, complexity and torsional degrees of freedom of the ligands increase. A new module, Guided Ligand Replacement (GLR), was developed in Phenix to increase the ease and success rate of ligand placement when prior protein-ligand complexes are available. At the heart of GLR is an algorithm based on graph theory that associates atoms in the target ligand with analogous atoms in the reference ligand. Based on this correspondence, a set of coordinates is generated for the target ligand. GLR is especially useful in two situations: (i) modeling a series of large, flexible, complicated or macrocyclic ligands in successive structures and (ii) modeling ligands as part of a refinement pipeline that can automatically select a reference structure. Even in those cases for which no reference structure is available, if there are multiple copies of the bound ligand per asymmetric unit GLR offers an efficient way to complete the model after the first ligand has been placed. In all of these applications, GLR leverages prior knowledge from earlier structures to facilitate ligand placement in the current structure. C1 [Klei, Herbert E.; Moriarty, Nigel W.; Echols, Nathaniel; Adams, Paul D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Klei, Herbert E.; Baldwin, Eric T.; Pokross, Matt; Posy, Shana] Bristol Myers Squibb Co, Res & Dev, Princeton, NJ 08543 USA. [Terwilliger, Thomas C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Baldwin, Eric T.] Nat Discovery LLC, Princeton, NJ 08542 USA. [Adams, Paul D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. RP Moriarty, NW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. EM nwmoriarty@lbl.gov RI Terwilliger, Thomas/K-4109-2012; Adams, Paul/A-1977-2013 OI Terwilliger, Thomas/0000-0001-6384-0320; Adams, Paul/0000-0001-9333-8219 FU NIH [1P01 GM063210]; Phenix Industrial Consortium; US Department of Energy [DE-AC02-05CH11231] FX Financial support was received from the NIH under Project 1P01 GM063210 and the Phenix Industrial Consortium. This work was also partially supported by the US Department of Energy under Contract DE-AC02-05CH11231. The algorithms described here are available in the Phenix software suite (http://www.phenix-online.org). The complete suite is freely available to academic users. At Bristol-Myers Squibb, Steven Sheriff and John Sack provided the FXa, HIV-1 protease and p38 kinase test examples and useful discussion. Malcolm Davis implemented the atom-pairs fingerprint algorithm as part of the interface with the BMSPDB. The authors thank John Badger (Structural GenomiX, DeltaG Technologies) and Chuck Kissinger (Structural GenomiX, Molecular Kinetics) for perspective on refinement pipelines. NR 35 TC 5 Z9 5 U1 1 U2 10 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1399-0047 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Biol. Crystallogr. PD JAN PY 2014 VL 70 BP 134 EP 143 DI 10.1107/S1399004713030071 PN 1 PG 10 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA 293AD UT WOS:000329942900015 PM 24419386 ER PT J AU Echols, N Moriarty, NW Klei, HE Afonine, PV Bunkoczi, G Headd, JJ McCoy, AJ Oeffner, RD Read, RJ Terwilliger, TC Adams, PD AF Echols, Nathaniel Moriarty, Nigel W. Klei, Herbert E. Afonine, Pavel V. Bunkoczi, Gabor Headd, Jeffrey J. McCoy, Airlie J. Oeffner, Robert D. Read, Randy J. Terwilliger, Thomas C. Adams, Paul D. TI Automating crystallographic structure solution and refinement of protein-ligand complexes SO ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY LA English DT Article ID TYPE-1 THYMIDINE KINASE; CRYSTAL-STRUCTURES; MOLECULAR-REPLACEMENT; MACROMOLECULAR CRYSTALLOGRAPHY; ELECTRON-DENSITY; FACTOR XA; DRUG DISCOVERY; DATA-BANK; MYCOBACTERIUM-TUBERCULOSIS; NUCLEAR RECEPTOR AB High-throughput drug-discovery and mechanistic studies often require the determination of multiple related crystal structures that only differ in the bound ligands, point mutations in the protein sequence and minor conformational changes. If performed manually, solution and refinement requires extensive repetition of the same tasks for each structure. To accelerate this process and minimize manual effort, a pipeline encompassing all stages of ligand building and refinement, starting from integrated and scaled diffraction intensities, has been implemented in Phenix. The resulting system is able to successfully solve and refine large collections of structures in parallel without extensive user intervention prior to the final stages of model completion and validation. C1 [Echols, Nathaniel; Moriarty, Nigel W.; Klei, Herbert E.; Afonine, Pavel V.; Headd, Jeffrey J.; Adams, Paul D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Bunkoczi, Gabor; McCoy, Airlie J.; Oeffner, Robert D.; Read, Randy J.] Univ Cambridge, Cambridge Inst Med Res, Dept Haematol, Cambridge CB2 0XY, England. [Terwilliger, Thomas C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Adams, Paul D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. RP Echols, N (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. EM nechols@lbl.gov; nwmoriarty@lbl.gov; pdadams@lbl.gov RI Read, Randy/L-1418-2013; Terwilliger, Thomas/K-4109-2012; Adams, Paul/A-1977-2013 OI Read, Randy/0000-0001-8273-0047; Terwilliger, Thomas/0000-0001-6384-0320; Adams, Paul/0000-0001-9333-8219 FU NIH [1P01 GM063210]; Phenix Industrial Consortium; US Department of Energy [DE-AC02-05CH11231] FX We thank our colleagues in the Phenix Industrial Consortium for helpful discussions and the reviewers for their thoughts on automation and suggestions on presentation. We are grateful to Gregory Warren and OpenEye Scientific Software for curating the Iridium test set. This work was supported by the NIH (Project 1P01 GM063210) and the Phenix Industrial Consortium. This work was supported in part by the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 102 TC 10 Z9 10 U1 1 U2 11 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1399-0047 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Biol. Crystallogr. PD JAN PY 2014 VL 70 BP 144 EP 154 DI 10.1107/S139900471302748X PN 1 PG 11 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA 293AD UT WOS:000329942900016 PM 24419387 ER PT J AU Flak, AL Su, S Bertrand, J Denny, CH Kesmodel, US Cogswell, ME AF Flak, Audrey L. Su, Su Bertrand, Jacquelyn Denny, Clark H. Kesmodel, Ulrik S. Cogswell, Mary E. TI The Association of Mild, Moderate, and Binge Prenatal Alcohol Exposure and Child Neuropsychological Outcomes: A Meta-Analysis SO ALCOHOLISM-CLINICAL AND EXPERIMENTAL RESEARCH LA English DT Article DE Prenatal Alcohol Exposure; Child Neurodevelopment; Systematic Review; Meta-Analysis ID ACADEMIC-ACHIEVEMENT; COGNITIVE DEFICITS; MOTOR DEVELOPMENT; LIGHT DRINKING; TOBACCO USE; AGE 6; PREGNANCY; INFANT; RISK; CONSUMPTION AB BackgroundThe objective of this review is to evaluate the literature on the association between mild, moderate, and binge prenatal alcohol exposure and child neurodevelopment. MethodsMeta-analysis with systematic searches of MEDLINE (1970 through August 2012), EMBASE (1988 through August 2012), and PsycINFO((R)) (1970 through August 2012) and examination of selected references. ResultsFrom 1,593 articles, we identified 34 presenting data from cohort studies that met our inclusion criteria. Information on study population, outcomes, measurement instruments, timing and quantification of alcohol exposure, covariates, and results was abstracted. Outcomes included academic performance, attention, behavior, cognition, language skills, memory, and visual and motor development. The quality of each article was assessed by 2 researchers using the Newcastle-Ottawa Scale. Based on 8 studies of 10,000 children aged 6months through 14years, we observed a significant detrimental association between any binge prenatal alcohol exposure and child cognition (Cohen's d [a standardized mean difference score] -0.13; 95% confidence interval [CI], -0.21, -0.05). Based on 3 high-quality studies of 11,900 children aged 9months to 5years, we observed a statistically significant detrimental association between moderate prenatal alcohol exposure and child behavior (Cohen's d -0.15; 95% CI, -0.28, -0.03). We observed a significant, albeit small, positive association between mild-to-moderate prenatal alcohol exposure and child cognition (Cohen's d 0.04; 95% CI, 0.00, 0.08), but the association was not significant after post hoc exclusion of 1 large study that assessed mild consumption nor was it significant when including only studies that assessed moderate alcohol consumption. None of the other completed meta-analyses resulted in statistically significant associations between mild, moderate, or binge prenatal alcohol exposure and child neuropsychological outcomes. ConclusionsOur findings support previous findings suggesting the detrimental effects of prenatal binge drinking on child cognition. Prenatal alcohol exposure at levels less than daily drinking might be detrimentally associated with child behavior. The results of this review highlight the importance of abstaining from binge drinking during pregnancy and provide evidence that there is no known safe amount of alcohol to consume while pregnant. C1 [Flak, Audrey L.] Emory Univ, Dept Epidemiol, Rollins Sch Publ Hlth, Atlanta, GA 30332 USA. [Flak, Audrey L.; Su, Su] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. [Flak, Audrey L.; Bertrand, Jacquelyn; Denny, Clark H.] Ctr Dis Control & Prevent, Natl Ctr Birth Defects & Dev Disabil, Atlanta, GA USA. [Su, Su] Ctr Dis Control & Prevent, Natl Ctr Immunizat & Resp Dis, Atlanta, GA USA. [Kesmodel, Ulrik S.] Aarhus Univ, Sch Publ Hlth, Dept Epidemiol, Aarhus, Denmark. [Kesmodel, Ulrik S.] Aarhus Univ Hosp, Dept Obstet & Gynecol, DK-8000 Aarhus, Denmark. [Cogswell, Mary E.] Ctr Dis Control & Prevent, Natl Ctr Chron Dis Prevent & Hlth Promot, Atlanta, GA USA. RP Flak, AL (reprint author), Emory Univ, Dept Epidemiol, CNR 3rd Floor,1518 Clifton Rd,Mailstop 1518-002-3, Atlanta, GA 30332 USA. EM aflak@emory.edu FU Centers for Disease Control and Prevention (CDC); Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy; CDC FX The authors thank Camille Smith, MS, EdS for her work on outcome classifications for this study and Gail Bang, MLIS for her development and completion of the systematic searches. This research was supported in part by an appointment to the Research Participation Program at the Centers for Disease Control and Prevention (CDC) administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and CDC. NR 60 TC 57 Z9 57 U1 7 U2 40 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0145-6008 EI 1530-0277 J9 ALCOHOL CLIN EXP RES JI Alcoholism (NY) PD JAN PY 2014 VL 38 IS 1 BP 214 EP 226 DI 10.1111/acer.12214 PG 13 WC Substance Abuse SC Substance Abuse GA 292EV UT WOS:000329885900026 PM 23905882 ER PT J AU Mohanty, D Li, JL Born, R Maxey, LC Dinwiddie, RB Daniel, C Wood, DL AF Mohanty, Debasish Li, Jianlin Born, Rachael Maxey, L. Curt Dinwiddie, Ralph B. Daniel, Claus Wood, David L., III TI Non-destructive evaluation of slot-die-coated lithium secondary battery electrodes by in-line laser caliper and IR thermography methods SO ANALYTICAL METHODS LA English DT Article ID QUALITY-CONTROL TOOL; X-RAY-DIFFRACTION; HIGH-VOLTAGE HOLD; STRUCTURAL TRANSFORMATION; OPTIMIZATION; CATHODE; SUSPENSIONS; MICROSCOPY AB Non-destructive, in-line quality control methods were adopted for evaluating the thickness and homogeneity of wet and dry lithium secondary battery electrodes. Laser caliper and infrared ( IR) thermography methods were implemented in a systematic fashion for the first time to evaluate the quality of electrodes during the coating process on a slot-die coater. Laser caliper sensors were mounted, aligned, and subsequently calibrated at the oven inlet of the coating line in order to examine the thicknesses of different cathodes and anodes. The effect of various factors such as substrate vibration, temperature, surface reflectivity and laser positions on the thickness measurement during slot-die coating were evaluated. The setup was used to monitor the wet thickness of the cathode and anode, and the precision of the in-line laser thickness measurement was determined to be less than +/- 2%. Thickness deviation for cathodes was typically +/- 2.0-2.3%, and for anodes it was typically +/- 2.2-2.6%, which confirms excellent precision of the measurement. The homogeneity of the dried electrodes was also evaluated by IR thermography at the oven outlet of the coating line. Temperature profiles from thermography images of dry electrodes were carefully examined to detect any flaws and inhomogeneity present in the electrodes. An increase or decrease in the temperature profiles indicated defects/flaws in the electrodes that could not be observed in optical images. The techniques applied in this work will be helpful for detection of electrode flaws and contamination during large-scale manufacturing and to identify flawed product prior to lithium-ion cell assembly. C1 [Mohanty, Debasish; Dinwiddie, Ralph B.; Wood, David L., III] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37931 USA. [Li, Jianlin; Born, Rachael; Maxey, L. Curt; Daniel, Claus; Wood, David L., III] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37931 USA. RP Mohanty, D (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37931 USA. EM mohantyd@ornl.gov; wooddl@ornl.gov RI Daniel, Claus/A-2060-2008; Mohanty, Debasish/B-6207-2012; Li, Jianlin/D-3476-2011; OI Daniel, Claus/0000-0002-0571-6054; Mohanty, Debasish/0000-0003-1141-0657; Li, Jianlin/0000-0002-8710-9847; Wood, David/0000-0002-2471-4214 FU U.S. Department of Energy [DE-AC05-00OR22725]; Vehicle Technologies Office Applied Battery Research Program of the Office of Energy Efficiency and Renewable Energy FX This research at Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725, was sponsored by the Vehicle Technologies Office Applied Battery Research Program (Program Managers: Peter Faguy and David Howell) of the Office of Energy Efficiency and Renewable Energy. NR 21 TC 7 Z9 7 U1 9 U2 32 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9660 EI 1759-9679 J9 ANAL METHODS-UK JI Anal. Methods PY 2014 VL 6 IS 3 BP 674 EP 683 DI 10.1039/c3ay41140k PG 10 WC Chemistry, Analytical; Food Science & Technology; Spectroscopy SC Chemistry; Food Science & Technology; Spectroscopy GA 294IJ UT WOS:000330038500006 ER PT J AU Flueckiger, SM Iverson, BD Garimella, SV Pacheco, JE AF Flueckiger, Scott M. Iverson, Brian D. Garimella, Suresh V. Pacheco, James E. TI System-level simulation of a solar power tower plant with thermocline thermal energy storage SO APPLIED ENERGY LA English DT Article DE Molten-salt thermocline tank; Concentrating solar power; Power tower ID MOLTEN-SALT THERMOCLINE; CONDUCTIVITY AB A thermocline tank is a low-cost thermal energy storage subsystem for concentrating solar power plants that typically utilizes molten salt and quartzite rock as storage media. Long-term thermal stability of the storage concept remains a design concern. A new model is developed to provide comprehensive simulation of thermocline tank operation at low computational cost, addressing deficiencies with previous models in the literature. The proposed model is then incorporated into a system-level model of a 100 MWe power tower plant to investigate storage performance during long-term operation. Solar irradiance data, taken from measurements for the year 1977 near Barstow, CA, are used as inputs to the simulation. The heliostat field and solar receiver are designed with DELSOL, while the transient receiver performance is simulated with SOLERGY. A meteorological year of plant simulation with a 6-h capacity for the thermocline tank storage yields an annual plant capacity factor of 0.531. The effectiveness of the thermocline tank at storing and delivering heat is sustained above 99% throughout the year, indicating that thermal stratification inside the tank is successfully maintained under realistic operating conditions. Despite its good thermal performance, structural stability of the thermocline tank remains a concern due to the large thermal expansion of the internal quartzite rock at elevated molten-salt temperatures, and requires further investigation. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Flueckiger, Scott M.; Garimella, Suresh V.] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. [Iverson, Brian D.; Pacheco, James E.] Sandia Natl Labs, Solar Technol Dept, Albuquerque, NM 87185 USA. RP Garimella, SV (reprint author), Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. EM sureshg@purdue.edu RI Garimella, Suresh/A-1286-2013 OI Garimella, Suresh/0000-0003-1421-2912 FU U.S. Department of Energy [DE-AC04-94AL85000] 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. The authors acknowledge Brian D. Ehrhart for assistance with use of models in DELSOL and SOLERGY. NR 23 TC 36 Z9 38 U1 1 U2 31 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD JAN PY 2014 VL 113 SI SI BP 86 EP 96 DI 10.1016/j.apenergy.2013.07.004 PG 11 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA 293DV UT WOS:000329952500010 ER PT J AU Broeer, T Fuller, J Tuffner, F Chassin, D Djilali, N AF Broeer, Torsten Fuller, Jason Tuffner, Francis Chassin, David Djilali, Ned TI Modeling framework and validation of a smart grid and demand response system for wind power integration SO APPLIED ENERGY LA English DT Article DE Demand response; Smart grid; Dynamic pricing; Renewable energy integration; Load modeling; Real-Time Pricing (RTP) electricity market ID SIDE MANAGEMENT; FLOW AB Electricity generation from wind power and other renewable energy sources is increasing, and their variability introduces new challenges to the power system. The emergence of smart grid technologies in recent years has seen a paradigm shift in redefining the electrical system of the future, in which controlled response of the demand side is used to balance fluctuations and intermittencies from the generation side. This paper presents a modeling framework for an integrated electricity system where loads become an additional resource. Agent-based modeling is used to represent a smart grid power system integrating generators, transmission, distribution, loads and market. The model incorporates generator and load controllers, allowing suppliers and demanders to bid into a Real-Time Pricing (RTP) electricity market. The modeling framework is applied to represent a physical demonstration project conducted on the Olympic Peninsula, Washington, USA, and validation simulations are performed using actual dynamic data. Wind power is then introduced into the power generation mix illustrating the potential of demand response to mitigate the impact of wind power variability, primarily through thermostatically controlled loads. The results indicate that effective implementation of Demand Response (DR) to assist integration of variable renewable energy resources requires a diversity of loads to ensure functionality of the overall system. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Broeer, Torsten; Djilali, Ned] Univ Victoria, Dept Mech Engn, Inst Integrated Energy Syst, STN CSC, Victoria, BC V8W 3P6, Canada. [Fuller, Jason; Tuffner, Francis; Chassin, David] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Broeer, T (reprint author), Univ Victoria, Dept Mech Engn, Inst Integrated Energy Syst, STN CSC, POB 3055, Victoria, BC V8W 3P6, Canada. EM tbroeer@uvic.ca; ndjilali@uvic.ca RI Fuller, Jason/C-9951-2014; Djilali, Ned/B-1232-2010 OI Fuller, Jason/0000-0002-0462-0093; Djilali, Ned/0000-0002-9047-0289 FU Pacific Institute for Climate Solutions (PICS); Wind Energy Strategic Network (WESNet); Department of Energy (DOE), Office of Electricity Delivery and Energy Reliability FX The financial support by the Pacific Institute for Climate Solutions (PICS) the Wind Energy Strategic Network (WESNet) and the Department of Energy (DOE), Office of Electricity Delivery and Energy Reliability are gratefully acknowledged. NR 24 TC 46 Z9 47 U1 8 U2 59 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD JAN PY 2014 VL 113 SI SI BP 199 EP 207 DI 10.1016/j.apenergy.2013.06.058 PG 9 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA 293DV UT WOS:000329952500022 ER PT J AU Zhou, YY Clarke, L Eom, J Kyle, P Patel, P Kim, SH Dirks, J Jensen, E Liu, Y Rice, J Schmidt, L Seiple, T AF Zhou, Yuyu Clarke, Leon Eom, Jiyong Kyle, Page Patel, Pralit Kim, Son H. Dirks, James Jensen, Erik Liu, Ying Rice, Jennie Schmidt, Laurel Seiple, Timothy TI Modeling the effect of climate change on U.S. state-level buildings energy demands in an integrated assessment framework SO APPLIED ENERGY LA English DT Article DE Buildings energy demand; Electricity use; Climate change; Integrated assessment model; Sensitivity ID RESIDENTIAL SECTOR; CONSUMPTION; CHINA; TRANSPORTATION; TECHNOLOGIES; WORLD; US AB Objective: Because long-term socioeconomic transformation and energy service expansion show large spatial heterogeneity, advanced understanding of climate change impact on buildings energy use at the sub-national level will offer useful insights into climate policy and regional energy system planning. Methods: In this study, we present a detailed buildings energy model with U.S. state-level representation, nested in an integrated assessment framework of the Global Change Assessment Model (GCAM). We project state-level buildings energy demand and its spatial pattern through the end of the century, considering the impact of climate change based on the estimates of heating and cooling degree days derived from downscaled USGS CASCaDE temperature data. Results: The results indicate that climate change has a large impact on heating and cooling buildings energy and fuel use at the state level and that the 48 U.S. contiguous states exhibit a large spatial heterogeneity (ranges from -10% to +10% for total, -10% to +20% for electricity use and -20% to -5% for oil and gas use in the A2 scenario). Sensitivity analysis explores the potential implications of multiple driving forces, including climate action that would both change the price of energy and reduce climate change, the choice of climate models, and population and GDP growth. In addition, the 50-state building model is compared to a comparable version of the model which represents the entire United States as one region. Conclusions: The study clearly demonstrates the spatially varying nature of fuel consumption changes that might occur from a changing climate. Although the study illustrates the importance of incorporating climate change into infrastructure-planning exercises, it also demonstrates that uncertainties about underlying drivers still must weigh heavily on these planning decisions. Finally, the study demonstrates that the 50-state building model provides both insights at the regional level and potentially better national-level estimates. Practice implication: The findings from this study will help the climate-based policy decision and energy system, especially utility planning related to the buildings sector at the U.S. state and regional level facing the potential climate change. C) 2013 Elsevier Ltd. All rights reserved. C1 [Zhou, Yuyu; Clarke, Leon; Kyle, Page; Patel, Pralit; Kim, Son H.] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. [Eom, Jiyong] Sogang Univ, Grad Sch Management Technol, Seoul, South Korea. [Dirks, James; Jensen, Erik; Liu, Ying; Rice, Jennie; Schmidt, Laurel; Seiple, Timothy] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Zhou, YY (reprint author), Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. EM yuyu.zhou@pnnl.gov RI Eom, Jiyong/A-1161-2014 FU DOE SC-IARP; U.S. Department of Energy [DE-AC05-76RL01830] FX The research described in this paper is part of the Platform for Regional Integrated Modeling and Analysis (PRIMA) Initiative at Pacific Northwest National Laboratory (PNNL). It was conducted under the Laboratory Directed Research and Development Program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. The authors wish to express appreciation to the Integrated Assessment Research Program in the Office of Science of the U.S. Department of Energy (DOE SC-IARP). This research also used Evergreen computing resources at the PNNL's Joint Global Change Research Institute at the University of Maryland in College Park, which is supported by DOE SC-IARP. PNNL is operated by Battelle for the U.S. Department of Energy under contract DE-AC05-76RL01830. The authors would like to thank Jennie Rice, Laurel Schmidt, Maoyi Huang, Ying Liu, and Erik Jensen for providing the data used in this project. The views and opinions expressed in this paper are those of the authors alone. NR 43 TC 32 Z9 32 U1 4 U2 24 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD JAN PY 2014 VL 113 SI SI BP 1077 EP 1088 DI 10.1016/j.apenergy.2013.08.034 PG 12 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA 293DV UT WOS:000329952500103 ER PT J AU Saxena, S Phadke, A Gopal, A AF Saxena, Samveg Phadke, Amol Gopal, Anand TI Understanding the fuel savings potential from deploying hybrid cars in China SO APPLIED ENERGY LA English DT Article DE Hybrids; Vehicles; Powertrains; Fuel savings; China; Carbon dioxide ID ELECTRIC VEHICLES; DRIVING CYCLES; PARALLEL; WORLD AB The majority of transportation-related CO2 growth will come from the developing world with projections suggesting that global CO2 emissions from transportation will at least double by 2050. Given that China will be a leading contributor to this growth in transportation-related CO2, this paper examines the impact of deploying different types of hybrid cars in China to offset some of the growth in CO2 emissions arising from rapidly growing vehicle sales. To represent typical Chinese driving conditions, drive cycles are selected from 11 Chinese cities of different size, with the drive cycles capturing on peak and off peak driving times, and road types including freeways, major arterials, sub-arterials, and residential roads. The characteristics of the different drive cycles are compared against US drive cycles and it is found that Chinese driving often involves lower speed driving, a moderate stop frequency and more sudden acceleration and deceleration. The drive cycles are then used as inputs for powertrain models for a conventional engine-only vehicle, a mild parallel hybrid with integrated starter/generator, a power split hybrid, and a conventional gasoline vehicle with start stop functionality. The fuel savings potential from each vehicle architecture is compared against the conventional vehicle in US and Chinese driving conditions. The results show that the driving conditions in China enable hybrid vehicles to achieve significantly greater fuel savings as compared with hybrids in the US, with parallel hybrids producing 25.5% fuel savings in China versus 13.2% fuel savings in the US and power split hybrids producing 53.6% fuel savings in China versus 32.6% fuel savings in the US. The fuel savings benefits from parallel and power split hybrids significantly exceed the fuel savings from conventional gasoline vehicles with start stop functionality for both the US and China. These results suggest that the increased cost of deploying hybrids will have significantly greater impact in Chinese driving conditions, and hybrid vehicles in China should be seriously considered for incentive programs (perhaps as part of the recently announced 2012-2020 China automotive industry development plan) to accelerate their deployment. Published by Elsevier Ltd. C1 [Saxena, Samveg; Phadke, Amol; Gopal, Anand] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Saxena, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. EM samveg@berkeley.edu FU Laboratory Directed Research and Development (LDRD); Office of Science, of the US. Department of Energy [DE-AC02-05CH11231] FX This work was supported through Laboratory Directed Research and Development (LDRD) funds by the Director, Office of Science, of the US. Department of Energy under Contract No. DE-AC02-05CH11231. NR 32 TC 20 Z9 20 U1 1 U2 33 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD JAN PY 2014 VL 113 SI SI BP 1127 EP 1133 DI 10.1016/j.apenergy.2013.08.057 PG 7 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA 293DV UT WOS:000329952500108 ER PT J AU Xiong, R Sun, FC Gong, XZ Gao, CC AF Xiong, Rui Sun, Fengchun Gong, Xianzhi Gao, Chenchen TI A data-driven based adaptive state of charge estimator of lithium-ion polymer battery used in electric vehicles SO APPLIED ENERGY LA English DT Article DE Electric vehicles; Lithium-ion polymer battery; Data-driven; Recursive least square; Adaptive extended Kalman filter; State of charge ID EXTENDED KALMAN FILTER; MANAGEMENT-SYSTEMS; OF-CHARGE; PARAMETER-ESTIMATION; PART 2; PACKS; SOC AB An accurate State of Charge (SoC) estimation method is one of the most significant and difficult techniques to promote the commercialization of electric vehicles. The paper attempts to make three contributions. (1) Through the recursive least square algorithm based identification method, the parameter of the lumped parameter battery model can be updated at each sampling interval with the real-time measurement of battery current and voltage, which is called the data-driven method. Note that the battery model has been improved with a simple electrochemical equation for describing the open circuit voltage against different aging levels and SoC. (2) Through the real-time updating technique of model parameter, a data-driven based adaptive SoC estimator is established with an adaptive extended Kalman filter. It has the potential to overcome the estimation error against battery degradation and varied operating environments. (3) The approach has been verified by different loading profiles of various health states of Lithiumion polymer battery (LiPB) cells. The results indicate that the maximum estimation errors of voltage and SoC are less than 1% and 1.5% respectively. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Xiong, Rui; Sun, Fengchun] Beijing Inst Technol, Sch Mech Engn, Natl Engn Lab Elect Vehicles, Beijing 100081, Peoples R China. [Xiong, Rui; Gong, Xianzhi; Gao, Chenchen] Univ Michigan, Dept Elect & Comp Engn, DOE GATE Ctr Elect Drive Transportat, Dearborn, MI 48128 USA. RP Xiong, R (reprint author), Beijing Inst Technol, Sch Mech Engn, Natl Engn Lab Elect Vehicles, 5 South Zhongguancun St, Beijing 100081, Peoples R China. EM rxiong6@gmail.com RI 熊, 瑞/B-6545-2015 OI 熊, 瑞/0000-0003-4608-7597 FU National Natural Science Foundation of China [51276022]; Higher school discipline innovation intelligence plan ("111"plan) of China FX We would like to express our deep gratitude to Professor Chris Chunting Mi in the University of Michigan for many helpful discussions and Kathy McNamara for English editing. This work was supported by the National Natural Science Foundation of China (51276022) and the Higher school discipline innovation intelligence plan ("111"plan) of China. NR 23 TC 66 Z9 66 U1 10 U2 65 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD JAN PY 2014 VL 113 SI SI BP 1421 EP 1433 DI 10.1016/j.apenergy.2013.09.006 PG 13 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA 293DV UT WOS:000329952500136 ER PT J AU Bin In, J Xiang, B Hwang, DJ Ryu, SG Kim, E Yoo, JH Dubon, O Minor, AM Grigoropoulos, CP AF Bin In, Jung Xiang, Bin Hwang, David J. Ryu, Sang-Gil Kim, Eunpa Yoo, Jae-Hyuck Dubon, Oscar Minor, Andrew M. Grigoropoulos, Costas P. TI Generation of single-crystalline domain in nano-scale silicon pillars by near-field short pulsed laser SO APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING LA English DT Article ID THIN SI FILMS; AMORPHOUS-SILICON; SOLAR-CELLS; SOLID NUCLEATION; LIQUID-SILICON; GROWTH; SIMULATION; LAYERS; RESOLIDIFICATION; TEMPERATURE AB We observe laser-induced grain morphology change in silicon nanopillars under a transmission electron microscopy (TEM) environment. We couple the TEM with a near-field scanning optical microscopy pulsed laser processing system. This novel combination enables immediate scrutiny on the grain morphologies that the pulsed laser irradiation produces. We find unusual transformation of the tip of the amorphous or polycrystalline silicon pillar into a single crystalline domain via melt-mediated crystallization. On the basis of the three-dimensional finite difference simulation result and the dark field TEM data, we propose that the creation of the distinct single crystalline tip originates from the dominant grain growth initiated at the apex of the non-planar liquid-solid interface. Our microscopic observation provides a fundamental basis for laser-induced conversion of amorphous nanostructures into coarse-grained crystals. C1 [Bin In, Jung; Ryu, Sang-Gil; Kim, Eunpa; Yoo, Jae-Hyuck; Grigoropoulos, Costas P.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Xiang, Bin; Minor, Andrew M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA. [Xiang, Bin; Dubon, Oscar; Minor, Andrew M.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Hwang, David J.] SUNY Stony Brook, Dept Mech Engn, Stony Brook, NY 11794 USA. RP Grigoropoulos, CP (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. EM aminor@berkeley.edu; cgrigoro@berkeley.edu RI Xiang, Bin/C-9192-2012; Foundry, Molecular/G-9968-2014 FU DARPA/MTO under the TBN [N66001-08-1-2041]; US Department of Energy SBIR [DE-FG02-07ER84813]; NSF SINAM NSEC; Office of Science; Office of Basic Energy Sciences; Scientific User Facilities Division; U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the DARPA/MTO under the TBN grant N66001-08-1-2041. E. K. was supported in part by a US Department of Energy SBIR grant (DE-FG02-07ER84813) awarded to Appliflex, LLC. J.B.I. was supported by the NSF SINAM NSEC. The in situ experiments were performed at the National Center for Electron Microscopy at the Lawrence Berkeley National Laboratory, which is supported by the Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 39 TC 1 Z9 1 U1 3 U2 22 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0947-8396 EI 1432-0630 J9 APPL PHYS A-MATER JI Appl. Phys. A-Mater. Sci. Process. PD JAN PY 2014 VL 114 IS 1 SI SI BP 277 EP 285 DI 10.1007/s00339-013-8109-1 PG 9 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA 293IS UT WOS:000329965200028 ER PT J AU Kazil, J Feingold, G Wang, H Yamaguchi, T AF Kazil, J. Feingold, G. Wang, H. Yamaguchi, T. TI On the interaction between marine boundary layer cellular cloudiness and surface heat fluxes SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID SOUTHEAST PACIFIC STRATOCUMULUS; LARGE-EDDY SIMULATION; OPEN CELLS; VOCALS-REX; PART I; PRECIPITATION; CONVECTION; CUMULUS; TRANSITION; AEROSOL AB The interaction between marine boundary layer cellular cloudiness and surface fluxes of sensible and latent heat is investigated. The investigation focuses on the non-precipitating closed-cell state and the precipitating open-cell state at low geostrophic wind speed. The Advanced Research WRF (Weather Research and Forecasting) model is used to conduct cloud system-resolving simulations with interactive surface fluxes of sensible heat, latent heat, and of sea salt aerosol, and with a detailed representation of the interaction between aerosol particles and clouds. The mechanisms responsible for the temporal evolution and spatial distribution of the surface heat fluxes in the closed-and open-cell state are investigated and explained. It is found that the closed-cell state imposes its horizontal spatial structure on surface air temperature and water vapor, and, to a lesser degree, on the surface sensible and latent heat flux. The responsible mechanism is the entrainment of dry, free tropospheric air into the boundary layer. The open-cell state is associated with oscillations in surface air temperature, water vapor, and in the surface fluxes of sensible heat, latent heat, and of sea salt aerosol. Here, the responsible mechanism is the periodic formation of clouds, rain, and of cold and moist pools with elevated wind speed. Open-cell cloud formation, cloud optical depth and liquid water path, and cloud and rain water path are identified as good predictors of the horizontal spatial structure of surface air temperature and sensible heat flux, but not of surface water vapor and latent heat flux. It is shown that the open-cell state creates conditions conducive to its maintenance by enhancing the surface sensible heat flux. The open-cell state also enhances the sea salt flux relative to the closed-cell state. While the open-cell state under consideration is not depleted in aerosol and is insensitive to variations in sea salt fluxes, in aerosol-depleted conditions, the enhancement of the sea salt flux may replenish the aerosol needed for cloud formation and hence contribute to the maintenance of the open-cell state. Spatial homogenization of the surface fluxes is found to have only a small effect on cloud properties in the investigated cases. C1 [Kazil, J.; Yamaguchi, T.] Univ Colorado, CIRES, Boulder, CO 80309 USA. [Kazil, J.; Feingold, G.; Yamaguchi, T.] NOAA, Div Chem Sci, Earth Syst Res Lab, Boulder, CO USA. [Wang, H.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Kazil, J (reprint author), Univ Colorado, CIRES, Boulder, CO 80309 USA. EM jan.kazil@noaa.gov RI Wang, Hailong/B-8061-2010; Yamaguchi, Takanobu/H-9169-2013; Kazil, Jan/B-7652-2013; Feingold, Graham/B-6152-2009; Manager, CSD Publications/B-2789-2015 OI Wang, Hailong/0000-0002-1994-4402; Yamaguchi, Takanobu/0000-0001-8059-0757; Kazil, Jan/0000-0003-3271-2451; FU US Department of Energy (DOE) Atmospheric System Research Program [DE-SC0006972]; US National Oceanic and Atmospheric Administration (NOAA) Climate Program Office through the Climate Process Team, Cloud Macrophysical Parameterization and its Application to Aerosol Indirect Effects; NOAA's Climate Goal; DOE Office of Science Earth System Modeling Program; DOE by Battelle Memorial Institute [DE-AC05-76RLO1830] FX The authors wish to thank two anonymous reviewers for their helpful comments. J. Kazil and G. Feingold are supported by the US Department of Energy (DOE) Atmospheric System Research Program grant DE-SC0006972. T. Yamaguchi is supported by the US National Oceanic and Atmospheric Administration (NOAA) Climate Program Office through the Climate Process Team, Cloud Macrophysical Parameterization and its Application to Aerosol Indirect Effects. J. Kazil, G. Feingold, and T. Yamaguchi are supported by NOAA's Climate Goal. Hailong Wang is supported by the DOE Office of Science Earth System Modeling Program. The Pacific Northwest National Laboratory (PNNL) is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RLO1830. Simulations were carried out on the NOAA Research & Development High Performance Computing System. NR 37 TC 6 Z9 6 U1 0 U2 15 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. PY 2014 VL 14 IS 1 BP 61 EP 79 DI 10.5194/acp-14-61-2014 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 292VL UT WOS:000329930600005 ER PT J AU Fan, J Leung, LR DeMott, PJ Comstock, JM Singh, B Rosenfeld, D Tomlinson, JM White, A Prather, KA Minnis, P Ayers, JK Min, Q AF Fan, J. Leung, L. R. DeMott, P. J. Comstock, J. M. Singh, B. Rosenfeld, D. Tomlinson, J. M. White, A. Prather, K. A. Minnis, P. Ayers, J. K. Min, Q. TI Aerosol impacts on California winter clouds and precipitation during CalWater 2011: local pollution versus long-range transported dust SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID HETEROGENEOUS ICE NUCLEATION; WESTERN UNITED-STATES; OROGRAPHIC PRECIPITATION; ATMOSPHERIC AEROSOLS; NUMERICAL-SIMULATION; AIR-POLLUTION; MINERAL DUST; SNOW GROWTH; PART I; MODEL AB Mineral dust aerosols often observed over California in winter and spring, associated with long-range transport from Asia and the Sahara, have been linked to enhanced precipitation based on observations. Local anthropogenic pollution, on the other hand, was shown in previous observational and modeling studies to reduce precipitation. Here we incorporate recent developments in ice nucleation parameterizations to link aerosols with ice crystal formation in a spectralbin cloud microphysical model coupled with the Weather Research and Forecasting (WRF) model in order to examine the relative and combined impacts of dust and local pollution particles on cloud properties and precipitation type and intensity. Simulations are carried out for two cloud cases (from the CalWater 2011 field campaign) with contrasting meteorology and cloud dynamics that occurred on 16 February (FEB16) and 2 March (MAR02). In both cases, observations show the presence of dust and biological particles in a relative pristine environment. The simulated cloud microphysical properties and precipitation show reasonable agreement with aircraft and surface measurements. Model sensitivity experiments indicate that in the pristine environment, the dust and biological aerosol layers increase the accumulated precipitation by 10-20 % from the Central Valley to the Sierra Nevada for both FEB16 and MAR02 due to a similar to 40% increase in snow formation, validating the observational hypothesis. Model results show that local pollution increases precipitation over the windward slope of the mountains by a few percent due to increased snow formation when dust is present, but reduces precipitation by 5-8% if dust is removed on FEB16. The effects of local pollution on cloud microphysics and precipitation strongly depend on meteorology, including cloud dynamics and the strength of the Sierra Barrier Jet. This study further underscores the importance of the interactions between local pollution, dust, and environmental conditions for assessing aerosol effects on cold-season precipitation in California. C1 [Fan, J.; Leung, L. R.; Comstock, J. M.; Singh, B.; Tomlinson, J. M.] Pacific NW Natl Lab, Richland, WA 99352 USA. [DeMott, P. J.] Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA. [Rosenfeld, D.] Hebrew Univ Jerusalem, Inst Earth Sci, IL-91904 Jerusalem, Israel. [White, A.] NOAA ESRL, R PSD2, Boulder, CO 80305 USA. [Prather, K. A.] Univ Calif San Diego, Dept Chem & Biochem, Scripps Inst Oceanog, La Jolla, CA 92093 USA. [Minnis, P.] NASA Langley Res Ctr LaRC, Hampton, VA USA. [Ayers, J. K.] Sci Syst & Applicat Inc, Hampton, VA USA. [Min, Q.] SUNY Albany, Atmospher Sci Res Ctr, Albany, NY 12203 USA. RP Fan, J (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM jiwen.fan@pnnl.gov RI Fan, Jiwen/E-9138-2011; DeMott, Paul/C-4389-2011; Rosenfeld, Daniel/F-6077-2016; Minnis, Patrick/G-1902-2010; Prather, Kimberly/A-3892-2008 OI DeMott, Paul/0000-0002-3719-1889; Rosenfeld, Daniel/0000-0002-0784-7656; Minnis, Patrick/0000-0002-4733-6148; Prather, Kimberly/0000-0003-3048-9890 FU California Energy Commission (CEC); Office of Science of the US Department of Energy; Battelle Memorial Institute [DE-AC06-76RLO1830]; DOE Atmospheric Radiation Measurement Program; CEC; National Science Foundation (NSF) [ATM-0841602]; Department of Energy, Office of Science, Biological and Environmental Research Division [SC00002354]; National Aeronautics and Space Administration (NASA); DOE [SC0000991] FX This study was supported by the California Energy Commission (CEC) and the Office of Science of the US Department of Energy as part of the Regional and Global Climate Modeling program. Pacific Northwest National Laboratory (PNNL) is operated for Department of Energy (DOE) by Battelle Memorial Institute under Contract DE-AC06-76RLO1830. The G-1 is base funded by the DOE Atmospheric Radiation Measurement Program and the deployment of the G-1 during Calwater was supported by CEC. P. J. DeMott acknowledges partial support from National Science Foundation (NSF) via grant ATM-0841602 and the Department of Energy, Office of Science, Biological and Environmental Research Division contract SC00002354. P. Minnis and J. K. Ayers were supported by the National Aeronautics and Space Administration (NASA) Modeling, Analysis, and Prediction (MAP) Program Program and DOE Interagency Agreement SC0000991. Chun Zhao at PNNL is thanked for the help with the use of the NARR and NAM data. We also thank Jessie Creamean at University of California, San Diego for help in obtaining some of the observational data. NR 65 TC 24 Z9 26 U1 6 U2 54 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. PY 2014 VL 14 IS 1 BP 81 EP 101 DI 10.5194/acp-14-81-2014 PG 21 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 292VL UT WOS:000329930600006 ER PT J AU Akagi, SK Burling, IR Mendoza, A Johnson, TJ Cameron, M Griffith, DWT Paton-Walsh, C Weise, DR Reardon, J Yokelson, RJ AF Akagi, S. K. Burling, I. R. Mendoza, A. Johnson, T. J. Cameron, M. Griffith, D. W. T. Paton-Walsh, C. Weise, D. R. Reardon, J. Yokelson, R. J. TI Field measurements of trace gases emitted by prescribed fires in southeastern US pine forests using an open-path FTIR system SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID UNITED-STATES; VIBRATIONAL ASSIGNMENTS; LABORATORY MEASUREMENTS; WILDLAND FIREFIGHTERS; INFRARED-SPECTROSCOPY; PARTICLE EMISSIONS; SMOKE EXPOSURE; BIOMASS FIRES; ACETIC-ACID; AIR AB We report trace-gas emission factors from three pine-understory prescribed fires in South Carolina, US measured during the fall of 2011. The fires were more intense than many prescribed burns because the fuels included mature pine stands not subjected to prescribed fire in decades that were lit following an extended drought. Emission factors were measured with a fixed open-path Fourier transform infrared (OP-FTIR) system that was deployed on the fire control lines. We compare these emission factors to those measured with a roving, point sampling, land-based FTIR and an airborne FTIR deployed on the same fires. We also compare to emission factors measured by a similar OP-FTIR system deployed on savanna fires in Africa. The data suggest that the method used to sample smoke can strongly influence the relative abundance of the emissions that are observed. The majority of fire emissions were lofted in the convection column and were sampled by the airborne FTIR. The roving, ground-based, point sampling FTIR measured the contribution of individual residual smoldering combustion fuel elements scattered throughout the burn site. The OP-FTIR provided a similar to 30 m path-integrated sample of emissions transported to the fixed path via complex ground-level circulation. The OP-FTIR typically probed two distinct combustion regimes, "flaming-like" (immediately after adjacent ignition and before the adjacent plume achieved significant vertical development) and "smoldering-like." These two regimes are denoted "early" and "late", respectively. The path-integrated sample of the ground-level smoke layer adjacent to the fire from the OP-FTIR provided our best estimate of fire-line exposure to smoke for wildland fire personnel. We provide a table of estimated fire-line exposures for numerous known air toxics based on synthesizing results from several studies. Our data suggest that peak exposures are more likely to challenge permissible exposure limits for wildland fire personnel than shift-average (8 h) exposures. C1 [Akagi, S. K.; Burling, I. R.; Yokelson, R. J.] Univ Montana, Dept Chem, Missoula, MT 59812 USA. [Mendoza, A.; Johnson, T. J.] Pacific NW Natl Lab, Richland, WA 99354 USA. [Cameron, M.; Griffith, D. W. T.; Paton-Walsh, C.] Univ Wollongong, Dept Chem, Wollongong, NSW 2500, Australia. [Weise, D. R.] US Forest Serv, USDA, Pacific Southwest Res Stn, Forest Fire Lab, Riverside, CA 92507 USA. [Reardon, J.] US Forest Serv, USDA, Rocky Mt Res Stn, Fire Sci Lab, Missoula, MT 59808 USA. RP Yokelson, RJ (reprint author), Univ Montana, Dept Chem, Missoula, MT 59812 USA. EM bob.yokelson@umontana.edu RI Yokelson, Robert/C-9971-2011; Paton-Walsh, Clare/B-2774-2009 OI Yokelson, Robert/0000-0002-8415-6808; Paton-Walsh, Clare/0000-0003-1156-4138 FU Strategic Environmental Research and Development Program (SERDP) project [RC-1649]; Forest Service Research Joint Venture Agreement [08JV11272166039] FX This work was supported by the Strategic Environmental Research and Development Program (SERDP) project RC-1649 and administered partly through Forest Service Research Joint Venture Agreement 08JV11272166039, and we thank the sponsors for their support. We greatly appreciate the collaboration and efforts of John Maitland and forestry staff at Fort Jackson. NR 57 TC 24 Z9 24 U1 3 U2 44 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. PY 2014 VL 14 IS 1 BP 199 EP 215 DI 10.5194/acp-14-199-2014 PG 17 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 292VL UT WOS:000329930600014 ER PT J AU de Boer, G Shupe, MD Caldwell, PM Bauer, SE Persson, O Boyle, JS Kelley, M Klein, SA Tjernstrom, M AF de Boer, G. Shupe, M. D. Caldwell, P. M. Bauer, S. E. Persson, O. Boyle, J. S. Kelley, M. Klein, S. A. Tjernstrom, M. TI Near-surface meteorology during the Arctic Summer Cloud Ocean Study (ASCOS): evaluation of reanalyses and global climate models SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID SEA-ICE; GISS MODELE; AMPLIFICATION; SIMULATIONS; ATMOSPHERE; RADIATION; PROJECT; CONFIGURATION; AEROSOLS; FEEDBACK AB Atmospheric measurements from the Arctic Summer Cloud Ocean Study (ASCOS) are used to evaluate the performance of three atmospheric reanalyses (European Centre for Medium Range Weather Forecasting (ECMWF)-Interim reanalysis, National Center for Environmental Prediction (NCEP)-National Center for Atmospheric Research (NCAR) reanalysis, and NCEP-DOE (Department of Energy) reanalysis) and two global climate models (CAM5 (Community Atmosphere Model 5) and NASA GISS (Goddard Institute for Space Studies) ModelE2) in simulation of the high Arctic environment. Quantities analyzed include near surface meteorological variables such as temperature, pressure, humidity and winds, surface-based estimates of cloud and precipitation properties, the surface energy budget, and lower atmospheric temperature structure. In general, the models perform well in simulating large-scale dynamical quantities such as pressure and winds. Near-surface temperature and lower atmospheric stability, along with surface energy budget terms, are not as well represented due largely to errors in simulation of cloud occurrence, phase and altitude. Additionally, a development version of CAMS, which features improved handling of cloud macro physics, has demonstrated to improve simulation of cloud properties and liquid water amount. The ASCOS period additionally provides an excellent example of the benefits gained by evaluating individual budget terms, rather than simply evaluating the net end product, with large compensating errors between individual surface energy budget terms that result in the best net energy budget. C1 [de Boer, G.; Shupe, M. D.; Persson, O.] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA. [de Boer, G.; Shupe, M. D.; Persson, O.] NOAA, Earth Syst Res Lab, Div Phys Sci, Boulder, CO USA. [Caldwell, P. M.; Boyle, J. S.; Klein, S. A.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Bauer, S. E.] Columbia Univ, Earth Inst, New York, NY USA. [Bauer, S. E.; Kelley, M.] NASA, Goddard Inst Space Studies, New York, NY 10025 USA. [Tjernstrom, M.] Univ Stockholm, Dept Meteorol, S-10691 Stockholm, Sweden. RP de Boer, G (reprint author), Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA. EM gijs.deboer@colorado.edu RI Caldwell, Peter/K-1899-2014; Bauer, Susanne/P-3082-2014; Shupe, Matthew/F-8754-2011; Klein, Stephen/H-4337-2016; OI Shupe, Matthew/0000-0002-0973-9982; Klein, Stephen/0000-0002-5476-858X; Tjernstrom, Michael/0000-0002-6908-7410 FU Knut and Alice Wallenberg Foundation; DAMOCLES European Union 6th Framework Program; Swedish National Research Council (VR); US National Science Foundation (NSF); National Atmospheric and Oceanic Administration (NOAA); UK Natural Environment Research Council (NERC); National Science Foundation; Office of Science (BER) of the US Department of Energy; National Oceanic and Atmospheric Administration, US Department of Commerce [NA17RJ1229]; Office of Science, Office of Biological and Environmental Research of the US Department of Energy [DE-AC02-05CH11231]; National Science Foundation [ARC-1023366, ARC1203902]; US Department of Energy [DE-SC0008794]; United States Department of Energy's Office of Science; United States Department of Energy by L. Livermore National Laboratory [DE-AC52-07NA27344] FX The authors wish to thank ECMWF for making YOTC analysis data available for research purposes. ASCOS was made possible by funding from the Knut and Alice Wallenberg Foundation, the DAMOCLES European Union 6th Framework Program, the Swedish National Research Council (VR), the US National Science Foundation (NSF), the National Atmospheric and Oceanic Administration (NOAA) and the UK Natural Environment Research Council (NERC). CAM5 and the CESM project are supported by the National Science Foundation and the Office of Science (BER) of the US Department of Energy. NCEP Reanalysis data are provided by the NOAA/OAR/ESRL PSD, Boulder, Colorado, USA, from their Web site at http://www.esrl.noaa.gov/psd/. This work was prepared in part at the Cooperative Institute for Research in Environmental Sciences (CIRES) with support in part from the National Oceanic and Atmospheric Administration, US Department of Commerce, under cooperative agreement NA17RJ1229 and other grants. The statements, findings, conclusions, and recommendations are those of the author and do not necessarily reflect the views of the National Oceanic and Atmospheric Administration or the Department of Commerce. This research was supported in part by the Director, Office of Science, Office of Biological and Environmental Research of the US Department of Energy under contract no. DE-AC02-05CH11231. Additionally, this work was supported by the National Science Foundation under grant numbers ARC-1023366 and ARC1203902 as well as the US Department of Energy under grant DE-SC0008794. Resources supporting this work were additionally provided by the NASA High-End Computing (HEC) Program through the NASA Center for Climate Simulation (NCCS) at Goddard Space Flight Center. The efforts of PMC, JSB, and SAK were supported by the Earth System Modeling program of the United States Department of Energy's Office of Science and were performed under the auspices of the United States Department of Energy by L. Livermore National Laboratory under contract DE-AC52-07NA27344. NR 53 TC 9 Z9 9 U1 1 U2 19 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. PY 2014 VL 14 IS 1 BP 427 EP 445 DI 10.5194/acp-14-427-2014 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 292VL UT WOS:000329930600024 ER PT J AU Zhang, H DeNero, SP Joe, DK Lee, HH Chen, SH Michalakes, J Kleeman, MJ AF Zhang, H. DeNero, S. P. Joe, D. K. Lee, H. -H. Chen, S. -H. Michalakes, J. Kleeman, M. J. TI Development of a source oriented version of the WRF/Chem model and its application to the California regional PM10/PM2.5 air quality study SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID AIRBORNE PARTICULATE MATTER; AEROSOL OPTICAL-PROPERTIES; SECONDARY ORGANIC AEROSOL; CHEMICAL-TRANSPORT MODEL; SAN-JOAQUIN VALLEY; AGING TIME-SCALES; SOURCE APPORTIONMENT; BLACK CARBON; SOUTHEAST TEXAS; MIXING STATE AB A source-oriented version of the Weather Research and Forecasting model with chemistry (SOWC, hereinafter) was developed. SOWC separately tracks primary particles with different hygroscopic properties rather than instantaneously combining them into an internal mixture. This approach avoids artificially mixing light absorbing black + brown carbon particles with materials such as sulfate that would encourage the formation of additional coatings. Source-oriented particles undergo coagulation and gas-particle conversion, but these processes are considered in a dynamic framework that realistically "ages" primary particles over hours and days in the atmosphere. SOWC more realistically predicts radiative feedbacks from anthropogenic aerosols compared to models that make internal mixing or other artificial mixing assumptions. A three-week stagnation episode (15 December 2000 to 6 January 2001) in the San Joaquin Valley (SJV) during the California Regional PM10/PM2.5 Air Quality Study (CR-PAQS) was chosen for the initial application of the new modeling system. Primary particles emitted from diesel engines, wood smoke, high-sulfur fuel combustion, food cooking, and other anthropogenic sources were tracked separately throughout the simulation as they aged in the atmosphere. Differences were identified between predictions from the source oriented vs. the internally mixed representation of particles with meteorological feedbacks in WRF/Chem for a number of meteorological parameters: aerosol extinction coefficients, downward shortwave flux, planetary boundary layer depth, and primary and secondary particulate matter concentrations. Comparisons with observations show that SOWC predicts particle scattering coefficients more accurately than the internally mixed model. Downward shortwave radiation predicted by SOWC is enhanced by similar to 1% at ground level chiefly because diesel engine particles in the source-oriented mixture are not artificially coated with material that increases their absorption efficiency. The extinction coefficient predicted by SOWC is reduced by an average of 0.012 km(-1) (4.8 %) in the SJV with a maximum reduction of similar to 0.2 km(-1). Planetary boundary layer (PBL) height is increased by an average of 5.2m (1.5 %) with a maximum of similar to 100 m in the SJV. Particulate matter concentrations predicted by SOWC are 2.23 mu g m(-3) (3.8 %) lower than the average by the internally mixed version of the same model in the SJV because increased solar radiation at the ground increases atmospheric mixing. The changes in predicted meteorological parameters and particle concentrations identified in the current study stem from the mixing state of black carbon. The source-oriented model representation with realistic aging processes predicts that hydrophobic diesel engine particles remain largely uncoated over the + 7 day simulation period, while the internal mixture model representation predicts significant accumulation of secondary nitrate and water on diesel engine particles. Similar results will likely be found in any air pollution stagnation episode that is characterized by significant particulate nitrate production. Future work should consider episodes where coatings are predominantly sulfate and/or secondary organic aerosol. C1 [Zhang, H.; DeNero, S. P.; Joe, D. K.; Kleeman, M. J.] Univ Calif Davis, Dept Civil & Environm Engn, Davis, CA 95616 USA. [Lee, H. -H.; Chen, S. -H.] Univ Calif Davis, Dept Land Air & Water Resources, Davis, CA 95616 USA. [Michalakes, J.] Natl Renewable Energy Lab, Golden, CO USA. RP Kleeman, MJ (reprint author), Univ Calif Davis, Dept Civil & Environm Engn, One Shields Ave, Davis, CA 95616 USA. EM mjkleeman@ucdavis.edu RI Zhang, Hongliang/C-2499-2012; OI Zhang, Hongliang/0000-0002-1797-2311 FU United States Environmental Protection Agency [R833372] FX This study was funded by the United States Environmental Protection Agency under grant no. R833372. Although the research described in the article has been funded by the United States Environmental Protection Agency it has not been subject to the Agency's required peer and policy review and therefore does not necessarily reflect the reviews of the Agency and no official endorsement should be inferred. NR 69 TC 15 Z9 15 U1 2 U2 59 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. PY 2014 VL 14 IS 1 BP 485 EP 503 DI 10.5194/acp-14-485-2014 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 292VL UT WOS:000329930600027 ER PT J AU Li, Z Hu, YX Sun, YG AF Li, Zheng Hu, Yongxing Sun, Yugang TI Promoting photocatalytic multiple-electron reduction in aerobic solutions using Au-tipped CdSe nanorod clusters SO CHEMICAL COMMUNICATIONS LA English DT Article ID HYBRID NANOSTRUCTURES; METAL NANOPARTICLES; VISIBLE-LIGHT; NANOCRYSTALS; GROWTH; RODS AB Clusters of Au-tipped CdSe nanorods have been synthesized through nanorod polymerization driven by the controlled welding of the Au tips. The efficient collection of energetic electrons in the Au nanoparticles leads to a significant enhancement in catalysing multiple-electron reduction reactions by using methylene blue as the redox indicator. C1 [Li, Zheng; Hu, Yongxing; Sun, Yugang] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Sun, YG (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ygsun@anl.gov RI Sun, Yugang /A-3683-2010; Li, Zheng/L-1355-2016 OI Sun, Yugang /0000-0001-6351-6977; Li, Zheng/0000-0001-5281-8101 FU Center for Nanoscale Materials, U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CH11357] FX This work was performed at the Center for Nanoscale Materials, U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract No. DE-AC02-06CH11357. We thank Dr Shengye Jin and Dr Peng Wang for help with characterizations of spectroscopy and photocatalysis. NR 22 TC 11 Z9 11 U1 4 U2 45 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 12 BP 1411 EP 1413 DI 10.1039/c3cc47282e PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 292TR UT WOS:000329925900003 PM 24389747 ER PT J AU Zhang, ZY Veith, GM Brown, GM Fulvio, PF Hillesheim, PC Dai, S Overbury, SH AF Zhang, Zhiyong Veith, Gabriel M. Brown, Gilbert M. Fulvio, Pasquale F. Hillesheim, Patrick C. Dai, Sheng Overbury, Steven H. TI Ionic liquid derived carbons as highly efficient oxygen reduction catalysts: first elucidation of pore size distribution dependent kinetics SO CHEMICAL COMMUNICATIONS LA English DT Article ID NITROGEN-DOPED GRAPHENE; HIGH ELECTROCATALYTIC ACTIVITY; PYROLYSIS; EVOLUTION; ARRAYS; SULFUR; OXIDE; IRON AB Metal-free N-doped carbons with controllable pore texture were derived from carbonization of ionic liquid and served as catalysts for oxygen reduction reaction (ORR) with an activity comparable to that of Pt/C. The investigation shows that both the ORR activity and kinetics are strongly correlated with the pore size distribution. C1 [Zhang, Zhiyong; Brown, Gilbert M.; Fulvio, Pasquale F.; Hillesheim, Patrick C.; Dai, Sheng; Overbury, Steven H.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Veith, Gabriel M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Zhang, ZY (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM zhangz@ornl.gov; overburysh@ornl.gov RI Zhang, Zhiyong/H-5611-2012; Fulvio, Pasquale/B-2968-2014; Overbury, Steven/C-5108-2016; Dai, Sheng/K-8411-2015 OI Zhang, Zhiyong/0000-0001-7936-9510; Fulvio, Pasquale/0000-0001-7580-727X; Overbury, Steven/0000-0002-5137-3961; Dai, Sheng/0000-0002-8046-3931 FU FIRST Center; Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was supported as part of the FIRST Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. A portion of this work (BET, XPS) was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 28 TC 21 Z9 21 U1 7 U2 110 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 12 BP 1469 EP 1471 DI 10.1039/c3cc48942f PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 292TR UT WOS:000329925900021 PM 24358465 ER PT J AU Zhao, YX Zhu, K AF Zhao, Yixin Zhu, Kai TI Optical bleaching of perovskite (CH3NH3) PbI3 through room-temperature phase transformation induced by ammonia SO CHEMICAL COMMUNICATIONS LA English DT Article ID HETEROJUNCTION SOLAR-CELLS; HALIDE PEROVSKITES; HIGH-EFFICIENCY; PHOTOLUMINESCENCE; RECOMBINATION; SENSITIZER; DEPOSITION; TRANSPORT AB Ammonia induces a phase transformation of perovskite (CH3NH3)PbI3, leading to a rapid (> 1 s) change in its color from brown to colorless (400-800 nm). This color change is reversed within seconds upon removing the NH3 source. C1 [Zhao, Yixin; Zhu, Kai] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA. RP Zhu, K (reprint author), Natl Renewable Energy Lab, Chem & Mat Sci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Kai.Zhu@nrel.gov RI Zhao, Yixin/D-2949-2012 FU U.S. Department of Energy/National Renewable Energy Laboratory's Laboratory Directed Research and Development (LDRD) program [DE-AC36-08GO28308] FX This work was supported by the U.S. Department of Energy/National Renewable Energy Laboratory's Laboratory Directed Research and Development (LDRD) program under Contract No. DE-AC36-08GO28308. NR 24 TC 46 Z9 46 U1 10 U2 208 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 13 BP 1605 EP 1607 DI 10.1039/c3cc48522f PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 293RP UT WOS:000329991700029 PM 24390126 ER PT J AU McIntyre, NS Ulaganathan, J Simpson, T Qin, J Sherry, N Bauer, M Carcea, AG Newman, RC Kunz, M Tamura, N AF McIntyre, N. S. Ulaganathan, J. Simpson, T. Qin, J. Sherry, N. Bauer, M. Carcea, A. G. Newman, R. C. Kunz, M. Tamura, N. TI Mapping of Microscopic Strain Distributions in an Alloy 600 C-Ring After Application of Hoop Stresses and Stress Corrosion Cracking SO CORROSION LA English DT Article DE elastic strain; hoop stress; Laue diffraction; plastic strain; polychromatic x-ray microdiffraction; stress corrosion cracking ID ELECTRON BACKSCATTER DIFFRACTION; X-RAY MICRODIFFRACTION; PLASTIC STRAIN; WATER AB Laue diffraction measurements made using polychromatic synchrotron x-radiation have revealed significant changes to the microscopic strain distributions in an Alloy 600 (UNS N06600) tube following the application of a circumferential (hoop) stress and then as a result of stress corrosion cracking (SCC). The changes in the elastic and plastic strain distributions were studied for the same area near the outer diameter of the tube prepared as a C-ring. Following the application of the circumferential stress, there was a notable loss of crystal order within the outermost 3 mu m to 5 mu m of the tube surface as a result of plastic processes; further into the sample the elastic strains in grain boundaries become oriented toward the direction of the impressed stress. The average intensity of oriented tensile strain is 5x10(-3) within the outermost 50 mu m of the C-ring. After corrosion, the elastic strain distribution in the same region becomes slightly compressive. The strains associated with a network of fine incipient cracks on the outside diameter of the C-ring were explored; elastic compressive strains were found within few micrometers from the crack center presumably as a result of crack opening, while plastic deformation was limited to the immediate crack region. C1 [McIntyre, N. S.; Simpson, T.; Qin, J.; Sherry, N.; Bauer, M.] Univ Western Ontario, Fac Sci, London, ON N6A 5B7, Canada. [Ulaganathan, J.; Carcea, A. G.; Newman, R. C.] Univ Toronto, Dept Chem Engn & Appl Chem, Toronto, ON M5S 3E5, Canada. [Kunz, M.; Tamura, N.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA USA. RP McIntyre, NS (reprint author), Univ Western Ontario, Fac Sci, London, ON N6A 5B7, Canada. EM smcintyr@uwo.ca RI Ulaganathan, Jaganathan/B-9037-2013 FU NSERC; UNINE program of the CANDU Owners Group; Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE) [DE-AC02- 05CH11231] FX The financial assistance of NSERC and the UNINE program of the CANDU Owners Group is acknowledged. The Advanced Light Source is supported by the Director, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE) under Contract no. DE-AC02- 05CH11231. NR 17 TC 1 Z9 1 U1 4 U2 16 PU NATL ASSOC CORROSION ENG PI HOUSTON PA 1440 SOUTH CREEK DRIVE, HOUSTON, TX 77084-4906 USA SN 0010-9312 EI 1938-159X J9 CORROSION JI Corrosion PD JAN PY 2014 VL 70 IS 1 BP 66 EP 73 DI 10.5006/1006 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 292UG UT WOS:000329927400007 ER PT J AU Vossos, V Garbesi, K Shen, HX AF Vossos, Vagelis Garbesi, Karina Shen, Hongxia TI Energy savings from direct-DC in U.S. residential buildings SO ENERGY AND BUILDINGS LA English DT Article DE Direct current (DC); Photovoltaics (PV); Residential buildings; Energy conservation ID STORAGE; PV AB An increasing number of energy-efficient appliances operate on direct current (DC) internally, offering the potential to use DC directly from renewable energy systems, thereby avoiding the energy losses inherent in converting power to alternating current (AC) and back. This paper investigates that potential for net-metered residences with on-site photovoltaics (PV) by modeling the net power draw of a 'direct-DC house' compared to that of a typical net-metered house with AC distribution, assuming identical DC-internal loads. The model comparisons were run for 14 cities in the United States, using hourly, simulated PV-system output and residential loads. The model tested the effects of climate and battery storage. A sensitivity analysis was conducted to determine how future changes in the efficiencies of power system components might affect potential energy savings. Based on this work, we estimate that net-metered PV residences could save 5% of their total electricity load for houses without storage and 14% for houses with storage. Direct-DC energy savings are sensitive to power system and appliance conversion efficiencies but are not significantly influenced by climate. Published by Elsevier B.V. C1 [Vossos, Vagelis; Garbesi, Karina; Shen, Hongxia] Lawrence Berkeley Natl Lab, Energy Anal & Environm Impacts Dept, Environm Energy Technol Div, Berkeley, CA USA. RP Vossos, V (reprint author), 1 Cyclotron Rd,Mail Stop MS90-4000, Berkeley, CA 94720 USA. EM evossos@lbl.gov NR 34 TC 14 Z9 14 U1 2 U2 15 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7788 EI 1872-6178 J9 ENERG BUILDINGS JI Energy Build. PD JAN PY 2014 VL 68 BP 223 EP 231 DI 10.1016/j.enbuild.2013.09.009 PN A PG 9 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA 292EP UT WOS:000329885300025 ER PT J AU Fernandes, LL Lee, ES DiBartolomeo, DL McNeil, A AF Fernandes, Luis L. Lee, Eleanor S. DiBartolomeo, Dennis L. McNeil, Andrew TI Monitored lighting energy savings from dimmable lighting controls in The New York Times Headquarters Building SO ENERGY AND BUILDINGS LA English DT Article DE Building energy-efficiency; Daylighting; Lighting control systems ID CONTROL-SYSTEMS; PERFORMANCE; OFFICES AB Digital addressable, dimmable lighting controls were introduced to the US market in the early 2000s with the promise of energy savings while allowing greater flexibility than their analog counterpart. The New York Times Company installed this emerging technology, after thorough pre-procurement testing, in their new building in New York, NY. Four years after full occupancy (2007), the owner agreed to participate in post-occupancy monitoring of the lighting system to verify actual performance. Annual lighting energy savings from daylighting, setpoint tuning and occupancy controls were determined for the daylit, open-plan office areas on three typical floors (6th, 11th, and 20th) of the 51-story tower. Energy savings were calculated from data recorded by the lighting control system, after calibration through independent energy consumption measurements. Savings from dimming controls (daylighting and setpoint tuning) were 12.6 kWh/m(2) yr for the daylit spaces on the three floors overall, or 20%, relative to ASHRAE 90.1-2007. Against the prescriptive code in effect at the time of the building's construction (ASHRAE 90.1-2001), savings were 21.0 kWh/m(2) yr or 28%. Annual lighting energy use with all lighting control strategies was 33.9 kWh/m(2) yr in the daylit, open plan zones on average for the three floors. A simple payback analysis was conducted. (C) 2013 Elsevier B.V. All rights reserved. C1 [Fernandes, Luis L.; Lee, Eleanor S.; DiBartolomeo, Dennis L.; McNeil, Andrew] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Dept, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Fernandes, LL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Dept, Environm Energy Technol Div, Mailstop 90-3111,1 Cyclotron Rd, Berkeley, CA 94720 USA. EM llfernandes@lbl.gov FU U.S. Department of Energy [DE-AC02-05CH11231]; California Energy Commission FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Building Technologies Program, of the U.S. Department of Energy, under contract no. DE-AC02-05CH11231 and by the California Energy Commission through its Public Interest Energy Research (PIER) Program on behalf of the citizens of California. NR 20 TC 11 Z9 11 U1 1 U2 4 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7788 EI 1872-6178 J9 ENERG BUILDINGS JI Energy Build. PD JAN PY 2014 VL 68 BP 498 EP 514 DI 10.1016/j.enbuild.2013.10.009 PN A PG 17 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA 292EP UT WOS:000329885300052 ER PT J AU Zuo, TM Dorn, HC Beavers, CM Olmstead, MM Balch, AL AF Zuo, Tianming Dorn, Harry C. Beavers, Christine M. Olmstead, Marilyn M. Balch, Alan L. TI Isolation and Crystallographic Characterization of Tm3N@D-2(35)-C-88 SO FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES LA English DT Article DE Fullerene; endohedral fullerene; X-ray crystallography; synthesis; high-pressure liquid chromatography ID TRIMETALLIC NITRIDE FULLERENES; ISOLATED PENTAGON RULE; ENDOHEDRAL FULLERENES; STRUCTURAL-CHARACTERIZATION; SC3N-AT-C-80; ISOMERS; FAMILY AB Tm3N@D-2(35)-C-88 has been prepared by vaporization of graphite rods doped with Tm2O3, graphite powder, and iron nitride in a Kratschmer-Huffman arc-discharge fullerene generator and isolated by high pressure liquid chromatography. A single crystal X-ray diffraction study reveals the dimensions of the D-2(35)-C-88 cage and the positioning of the Tm3N unit inside. C1 [Zuo, Tianming; Dorn, Harry C.] Virginia Polytech Inst & State Univ, Dept Chem, Blacksburg, VA 24061 USA. [Beavers, Christine M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Olmstead, Marilyn M.; Balch, Alan L.] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. RP Balch, AL (reprint author), Univ Calif Davis, Dept Chem, One Shields Ave, Davis, CA 95616 USA. EM albalch@ucdavis.edu RI Beavers, Christine/C-3539-2009 OI Beavers, Christine/0000-0001-8653-5513 FU U.S. National Science Foundation [CHE-1011760]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank the U.S. National Science Foundation [Grant CHE-1011760 to ALB and MMO] for support. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 25 TC 2 Z9 2 U1 2 U2 14 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 1536-383X EI 1536-4046 J9 FULLER NANOTUB CAR N JI Fuller. Nanotub. Carbon Nanostruct. PD JAN 1 PY 2014 VL 22 IS 1-3 SI SI BP 280 EP 288 DI 10.1080/1536383X.2013.812641 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 291FK UT WOS:000329813200028 ER PT J AU Nielsen, CE Wang, XH Robinson, RJ Brooks, AL Lovaglio, J Patton, KM McComish, SL Tolmachev, SY Morgan, WF AF Nielsen, Christopher E. Wang, Xihai Robinson, Robert J. Brooks, Antone L. Lovaglio, Jamie Patton, Kristin M. McComish, Stacey L. Tolmachev, Sergei Y. Morgan, William F. TI Carcinogenic and inflammatory effects of plutonium-nitrate retention in an exposed nuclear worker and beagle dogs SO INTERNATIONAL JOURNAL OF RADIATION BIOLOGY LA English DT Article DE Plutonium; inhalation; inflammatory-responses; apoptosis ID NORMAL TISSUE-INJURY; IONIZING-RADIATION; PULMONARY-FIBROSIS; LUNG-CANCER; RESPONSES; STRESS; (PUO2)-PU-239; PATHOGENESIS; ACTIVATION; INHALATION AB Purpose: Plutonium-nitrate has a moderately rapid translocation rate from the lung to blood stream. Previous studies have shown an unexpected retention of soluble plutonium in the beagles and human case studied here. The inflammatory responses that may be associated with long-term exposure to ionizing radiation were characterized. These pathways include tissue injury, apoptosis, and gene expression modifications. Other protein modifications related to carcinogenesis and inflammation and the various factors that may play a role in orchestrating complex interactions which influence tissue integrity following irradiation were investigated. Materials and methods: We have examined numerous lung samples from a plutonium-exposed worker, a human control, and a variety of plutonium-exposed beagle dogs using immunohistochemistry and quantitative Reverse Transcriptase-Polymerase Chain Reaction (RT-PCR). Results : The exposed human showed interstitial fibrosis in peripheral regions of the lung, but no pulmonary tumors. Beagles with similar doses were diagnosed with tumors in bronchiolo-alveolar, peripheral and sub-pleural alveolar regions of the lung. The terminal deoxynucleotidyl transferase dUTP nick end labeling (TUNEL) assay showed an elevation of apoptosis in tracheal mucosa, tumor cells, and nuclear debris in the alveoli and lymph nodes of the beagles but not in the human case. In both the beagles and human there were statistically significant modifications in the expression of Fas ligand (FASLG), B-cell lymphoma 2 (BCL2), and Caspase 3 (CASP3). Conclusions : The data suggests that FASLG, BCL2, CASP3 and apoptosis play a role in the inflammatory responses following prolonged plutonium exposure. Utilizing these unique tissues revealed which pathways are triggered following the internal deposition and long-term retention of plutonium-nitrate in a human and a large animal model. C1 [Nielsen, Christopher E.; Wang, Xihai; Robinson, Robert J.; Brooks, Antone L.; Lovaglio, Jamie; Morgan, William F.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Patton, Kristin M.] Battelle Toxicol Northwest, Richland, WA USA. [McComish, Stacey L.; Tolmachev, Sergei Y.] Washington State Univ, Coll Pharm, US Transuranium Registry, Richland, WA USA. [McComish, Stacey L.; Tolmachev, Sergei Y.] Washington State Univ, Coll Pharm, US Uranium Registry, Richland, WA USA. RP Nielsen, CE (reprint author), Pacific NW Natl Lab, Div Biol Sci, 902 Battelle Blvd,POB 999,MSIN J4-02, Richland, WA 99352 USA. EM christopher.nielsen@pnnl.gov RI Tolmachev, Sergei/C-1397-2011; WSU, USTUR/I-1056-2013 OI Tolmachev, Sergei/0000-0003-0077-106X; FU Laboratory Directed Research Development award from the Pacific Northwest National Laboratory; Battelle Memorial Institute, Pacific Northwest Division [DE-AC05-76RL0 1830]; U.S. Department of Energy; Office of Biological and Environmental Research Low Dose Science Program; Fred Hutchinson Cancer Research Center; National Institute for Allergy and Infectious Disease, Center for Medical Countermeasures against Radiation [U19 AI 067770]; U.S. Department of Energy, Office of Domestic and International Health Studies (HS-13) [DE-HS0000073] FX This study was initially supported by a Laboratory Directed Research Development award from the Pacific Northwest National Laboratory, the Battelle Memorial Institute, Pacific Northwest Division, under Contract No. DE-AC05-76RL0 1830 with the U.S. Department of Energy, and subsequently from the Office of Biological and Environmental Research Low Dose Science Program (WFM), and a pilot award from the Fred Hutchinson Cancer Research Center (WFM, CEN), National Institute for Allergy and Infectious Disease grant U19 AI 067770, Center for Medical Countermeasures against Radiation. The USTUR is funded by U.S. Department of Energy, Office of Domestic and International Health Studies (HS-13), under Grant Award No. DE-HS0000073. NR 44 TC 3 Z9 3 U1 1 U2 13 PU INFORMA HEALTHCARE PI LONDON PA TELEPHONE HOUSE, 69-77 PAUL STREET, LONDON EC2A 4LQ, ENGLAND SN 0955-3002 EI 1362-3095 J9 INT J RADIAT BIOL JI Int. J. Radiat. Biol. PD JAN PY 2014 VL 90 IS 1 BP 60 EP 70 DI 10.3109/09553002.2014.859765 PG 11 WC Biology; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Life Sciences & Biomedicine - Other Topics; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA 291YQ UT WOS:000329869200008 PM 24279338 ER PT J AU Diwakar, PK Gonzalez, JJ Harilal, SS Russo, RE Hassanein, A AF Diwakar, Prasoon K. Gonzalez, Jhanis J. Harilal, Sivanandan S. Russo, Richard E. Hassanein, Ahmed TI Ultrafast laser ablation ICP-MS: role of spot size, laser fluence, and repetition rate in signal intensity and elemental fractionation SO JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY LA English DT Article ID INDUCTIVELY-COUPLED PLASMA; MATRIX MATCHED CALIBRATION; MASS-SPECTROMETRY; SILICATE GLASS; 266 NM; FEMTOSECOND; SAMPLES; METALS; PERSPECTIVES; PERFORMANCE AB Ultrafast laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) has gained prominence in recent times owing to its superior capabilities in eliminating fractionation effects providing the possibility of developing a non-matrix matched calibration system. Though ultrafast laser ablation sample introduction provides better accuracy and precision compared to long-pulse nanosecond lasers, the fundamental ablation mechanisms using femtosecond lasers are still not clearly understood. In this study, the role of spot size, fluence and repetition rate has been studied using brass and NIST 612 samples to understand their signal intensity and fractionation effects. A white light interferometric microscope has been used for crater analysis and the results are correlated with the LA-ICP-MS signal intensity and measured elemental ratios. The results show that the spot size, laser fluence and repetition rate can play an important role in overall performance of the LA-ICP-MS system as well as in elemental fractionation. Crater measurements also show that the ablation mechanisms are different for the NIST 612 sample and brass and the observed differences are discussed using ultrafast ablation theories. C1 [Diwakar, Prasoon K.; Harilal, Sivanandan S.; Hassanein, Ahmed] Purdue Univ, Sch Nucl Engn, Ctr Mat Extreme Environm, W Lafayette, IN 47907 USA. [Gonzalez, Jhanis J.; Russo, Richard E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Diwakar, PK (reprint author), Purdue Univ, Sch Nucl Engn, Ctr Mat Extreme Environm, W Lafayette, IN 47907 USA. EM pdiwakar@purdue.edu RI Harilal, Sivanandan/B-5438-2014 OI Harilal, Sivanandan/0000-0003-2266-7976 FU DOE-NNSA FX This work was partially supported by DOE-NNSA. NR 43 TC 16 Z9 16 U1 5 U2 53 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0267-9477 EI 1364-5544 J9 J ANAL ATOM SPECTROM JI J. Anal. At. Spectrom. PY 2014 VL 29 IS 2 BP 339 EP 346 DI 10.1039/c3ja50315a PG 8 WC Chemistry, Analytical; Spectroscopy SC Chemistry; Spectroscopy GA 292WS UT WOS:000329934000015 ER PT J AU Oh, Y Nam, S Wi, S Kang, J Hwang, T Lee, S Park, HH Cabana, J Kim, C Park, B AF Oh, Yuhong Nam, Seunghoon Wi, Sungun Kang, Joonhyeon Hwang, Taehyun Lee, Sangheon Park, Helen Hejin Cabana, Jordi Kim, Chunjoong Park, Byungwoo TI Effective wrapping of graphene on individual Li4Ti5O12 grains for high-rate Li-ion batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID RECHARGEABLE BATTERIES; LITHIUM BATTERIES; CATHODE MATERIAL; ANODE MATERIAL; THIN-FILM; NANOSTRUCTURED MATERIALS; SNO2 NANOPARTICLES; GRAPHITE OXIDE; METAL-OXIDES; PERFORMANCE AB An effective way of synthesizing graphene-wrapped Li4Ti5O12 particles was developed by solid-state reaction between graphene oxide-wrapped P25 (TiO2) and Li2CO3. Compared to the previously reported graphene/Li4Ti5O12 composites, prior wrapping of TiO2 with subsequent chemical lithiation led to more effectively confined Li4Ti5O12. The Li4Ti5O12 tightly bound by graphene exhibited a remarkable specific capacity of 147 mA h g(-1) at a rate of 10 degrees C (1C = 175 mA g(-1)) after 100 cycles. This rate capability is one of the highest values among reported Li4Ti5O12 with 150 +/- 50 nm grains. The improved rate capability was attributed to the enhanced electronic conductivity of each Li4Ti5O12 grain via uniform graphene wrapping, with single-grain growth during annealing from the initial similar to 25 nm TiO2 nanoparticles enclosed by outer graphene sheets. Graphene-eliminated Li4Ti5O12 by thermal decomposition was also directly compared to the graphene-coated sample, to clarify the role of graphene with nearly equivalent particle size/morphology distributions. C1 [Oh, Yuhong; Nam, Seunghoon; Wi, Sungun; Kang, Joonhyeon; Hwang, Taehyun; Lee, Sangheon; Park, Byungwoo] Seoul Natl Univ, Res Inst Adv Mat, Dept Mat Sci & Engn, WCU Hybrid Mat Program, Seoul 151744, South Korea. [Park, Helen Hejin] Harvard Univ, Sch Engn & Appl Sci, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Cabana, Jordi; Kim, Chunjoong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Cabana, Jordi; Kim, Chunjoong] Univ Illinois, Dept Chem, Chicago, IL 60607 USA. RP Park, B (reprint author), Seoul Natl Univ, Res Inst Adv Mat, Dept Mat Sci & Engn, WCU Hybrid Mat Program, Seoul 151744, South Korea. EM ckim0218@uic.edu; byungwoo@snu.ac.kr RI Nam, Seunghoon/G-9675-2014; Cabana, Jordi/G-6548-2012 OI Cabana, Jordi/0000-0002-2353-5986 FU National Research Foundation of Korea (MEST: NRF) [2010-0029065] FX This research was supported by the National Research Foundation of Korea (MEST: NRF, 2010-0029065). JC and CK were supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the US Department of Energy (DOE) under the Batteries for Advanced Transportation Technologies (BATT) Program. NR 69 TC 34 Z9 35 U1 15 U2 116 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 PY 2014 VL 2 IS 7 BP 2023 EP 2027 DI 10.1039/c3ta14347c PG 5 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA 294LS UT WOS:000330048400003 ER PT J AU Pham, T Forrest, KA Hogan, A McLaughlin, K Belof, JL Eckert, J Space, B AF Pham, Tony Forrest, Katherine A. Hogan, Adam McLaughlin, Keith Belof, Jonathan L. Eckert, Juergen Space, Brian TI Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID METAL-ORGANIC FRAMEWORKS; DIPOLE INTERACTION-MODEL; CU-24(ISOPHTHALATE)(24) CUBOCTAHEDRA; ATOM POLARIZABILITIES; ADSORPTION PROPERTIES; MOLECULAR SIMULATION; FUNCTIONAL-GROUPS; BUILDING-BLOCKS; GAS-ADSORPTION; SURFACE-AREAS AB Grand canonical Monte Carlo (GCMC) simulations of hydrogen sorption were performed in rht-MOF-1, a metal-organic framework (MOF) that consists of isophthalate groups joined by copper paddlewheel clusters and Cu3O trimers through tetrazolate moeities. This is a charged rht-MOF that contains extra-framework nitrate counterions within the material. For the simulations performed herein, excellent agreement with experiment was achieved for the simulated hydrogen sorption isotherms and calculated isosteric heat of adsorption, Q(st), values only when using a polarizable potential. Thermodynamic agreement is demonstrated via comparing to experimental isotherms and binding sites are revealed by combining simulation and inelastic neutron scattering (INS) data. Simulations involving explicit manybody polarization interactions assisted in the determination of the binding sites in rht-MOF-1 through the distribution of the induced dipoles that led to strong adsorbate interactions. Four distinct hydrogen sorption sites were determined from the polarization distribution: the nitrate ions located in the corners of the truncated tetrahedral cages, the Cu2+ ions of the paddlewheels that project into the truncated tetrahedral and truncated octahedral cages (Cu1 ions), the Cu2+ ions of the Cu3O trimers (Cu3 ions), and the sides of the paddlewheels in the cuboctahedral cage. The simulations revealed that the initial sorption sites for hydrogen in rht-MOF-1 are the nitrate ions; this site corresponds to the high initial Q(st) value for hydrogen (9.5 kJ mol(-1)) in the MOF. The radial distribution functions, g(r), about the Cu2+ ions at various loadings revealed that the Cu1 ions are the preferred open-metal sorption sites for hydrogen at low loading, while the Cu3 ions become occupied at higher loadings. The validation of the aforementioned sorption sites in rht-MOF-1 was confirmed by calculating the two-dimensional quantum rotational levels about each site and comparing the levels to the transitions that were observed in the experimental INS spectra for hydrogen in the compound. For each binding site, the rotational transitions from j = 0 to j = 1 were in good agreement to certain transitions that were observed in the INS spectra. From these calculations, the assignment of the peaks in the INS spectra for hydrogen in rht-MOF-1 has been made. C1 [Pham, Tony; Forrest, Katherine A.; Hogan, Adam; McLaughlin, Keith; Eckert, Juergen; Space, Brian] Univ S Florida, Dept Chem, Tampa, FL 33620 USA. [Belof, Jonathan L.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Space, B (reprint author), Univ S Florida, Dept Chem, 4202 E Fowler Ave,CHE205, Tampa, FL 33620 USA. EM brian.b.space@gmail.com RI Pham, Tony/A-3787-2014 FU National Science Foundation [CHE-1152362]; XSEDE [TG-DMR090028]; King Abdullah University of Science and Technology (KAUST) [FIC/2010/06]; Space Foundation (Basic and Applied Research) FX This work was supported by the National Science Foundation (Award no. CHE-1152362). Computations were performed under a XSEDE Grant (no. TG-DMR090028) to B. S. This publication is also based on work supported by Award no. FIC/2010/06, made by King Abdullah University of Science and Technology (KAUST). The authors also thank the Space Foundation (Basic and Applied Research) for partial support. The authors would like to acknowledge the use of the services provided by Research Computing at the University of South Florida. NR 94 TC 23 Z9 23 U1 3 U2 32 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 PY 2014 VL 2 IS 7 BP 2088 EP 2100 DI 10.1039/c3ta14591c PG 13 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA 294LS UT WOS:000330048400012 ER PT J AU Chen, XL Xu, W Engelhard, MH Zheng, JM Zhang, YH Ding, F Qian, JF Zhang, JG AF Chen, Xilin Xu, Wu Engelhard, Mark H. Zheng, Jianming Zhang, Yaohui Ding, Fei Qian, Jiangfeng Zhang, Ji-Guang TI Mixed salts of LiTFSI and LiBOB for stable LiFePO4-based batteries at elevated temperatures SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID LI-ION BATTERY; ALUMINUM CURRENT COLLECTOR; LITHIUM BATTERIES; ELECTROLYTES; PERFORMANCE; CORROSION; LIPF6; SUPPRESSION; REACTIVITY; STABILITY AB To achieve excellent long-term cycling stability of LiFePO4-based batteries at elevated temperatures, mixed salts of LiTFSI and LiBOB are used to replace the LiPF6 salt in non-aqueous electrolytes. It is found that adding LiBOB into LiTFSI-based electrolytes effectively prevents severe corrosion to the Al current collector that is often observed in LiTFSI-based electrolytes which have high thermal stability. The LiFePO4 cells using LiTFSI-LiBOB-based electrolytes demonstrate superior high temperature (60 degrees C) stability and similar room temperature performance (i.e., cycling stability and rate capability) when compared to the cells using the LiPF6-based electrolyte. C1 [Chen, Xilin; Xu, Wu; Zheng, Jianming; Zhang, Yaohui; Ding, Fei; Qian, Jiangfeng; Zhang, Ji-Guang] Northwest Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA. [Engelhard, Mark H.] Pacific NW Natl Lab, Environm & Mol Sci Lab, Richland, WA 99354 USA. [Zhang, Yaohui] Harbin Inst Technol, Ctr Condensed Matter Sci & Technol, Dept Phys, Harbin 150001, Peoples R China. [Ding, Fei] Tianjin Inst Power Sources, Natl Key Lab Power Sources, Tianjin 300381, Peoples R China. RP Xu, W (reprint author), Northwest Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA. EM wu.xu@pnnl.gov RI Chen, Xilin/A-1409-2012; Zheng, Jianming/F-2517-2014; OI Zheng, Jianming/0000-0002-4928-8194; Engelhard, Mark/0000-0002-5543-0812; Xu, Wu/0000-0002-2685-8684 FU Laboratory Directed Research and Development Program of Pacific Northwest National Laboratory (PNNL), a multi-program national laboratory; DOE's Office of Biological and Environmental Research FX This work was sponsored by the Laboratory Directed Research and Development Program of Pacific Northwest National Laboratory (PNNL), a multi-program national laboratory operated by Battelle for the U.S. DOE. The XPS measurements were performed at the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. NR 23 TC 10 Z9 11 U1 5 U2 47 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 PY 2014 VL 2 IS 7 BP 2346 EP 2352 DI 10.1039/c3ta13043f PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA 294LS UT WOS:000330048400042 ER PT J AU Lekse, JW Natesakhawat, S Alfonso, D Matranga, C AF Lekse, Jonathan W. Natesakhawat, Sittichai Alfonso, Dominic Matranga, Christopher TI An experimental and computational investigation of the oxygen storage properties of BaLnFe(2)O(5+delta) and BaLnCo(2)O(5+delta) (Ln = La, Y) perovskites SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID X-RAY; CRYSTAL-STRUCTURE; PARTIAL OXIDATION; MIXED OXIDES; RE; CAPABILITY; NONSTOICHIOMETRY; YBACO4O7+DELTA; ADSORPTION; YBACO2O5+X AB One interesting class of materials for oxygen storage applications are double perovskite oxides due to their ability to rapidly store and release oxygen. Previously, the double perovskite BaYMn2O5+delta was shown to rapidly and reversibly store and release oxygen with unprecedented kinetics. In this work, four double perovskite materials, BaLaFe2O5+delta, BaLaCo2O5+delta, BaYCo2O5+delta, and BaYFe2O5+delta, were synthesized and characterized. TGA experimental results for all four samples demonstrate rapid and reversible oxygen storage. The two Fe-containing compounds are the most stable for multiple adsorption/desorption cycles with both nitrogen/air and hydrogen/air at multiple temperatures and have been demonstrated to oxidize methane. C1 [Lekse, Jonathan W.; Natesakhawat, Sittichai; Alfonso, Dominic; Matranga, Christopher] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Natesakhawat, Sittichai] Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA. RP Lekse, JW (reprint author), US DOE, Natl Energy Technol Lab, POB 10940, Pittsburgh, PA 15236 USA. EM Jonathan.Lekse@CONTR.NETL.DOE.GOV RI Matranga, Christopher/E-4741-2015; OI Matranga, Christopher/0000-0001-7082-5938; Natesakhawat, Sittichai/0000-0003-1272-1238 NR 47 TC 5 Z9 5 U1 4 U2 36 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 PY 2014 VL 2 IS 7 BP 2397 EP 2404 DI 10.1039/c3ta13257a PG 8 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA 294LS UT WOS:000330048400048 ER PT J AU Cheng, YQ Bi, ZH Huq, A Feygenson, M Bridges, CA Paranthaman, MP Sumpter, BG AF Cheng, Y. Q. Bi, Z. H. Huq, A. Feygenson, M. Bridges, C. A. Paranthaman, M. P. Sumpter, B. G. TI An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID NEUTRON POWDER DIFFRACTION; ION CONDUCTOR; SUPERIONIC CONDUCTOR; CRYSTAL-STRUCTURE; PEROVSKITES; OXIDES; LI3XLA2/3-XTIO3; MICROSTRUCTURE; SUPERLATTICES; SIMULATION AB Neutron scattering and first principles simulation are integrated to reveal the atomic-level to nano-scale structure of lithium lanthanum titanate (LLTO), a representative solid electrolyte material with applications in Li-ion batteries. The integrated approach solves the hierarchical local structure of LLTO in detail, including the coupled chemical order and topological distortion, as well as their correlation length scale and the spatial modulation with coherent boundaries. Ab initio molecular dynamics simulations are used to map out the distribution of the mobile ions and identify the migration pathway. Overall, this integrated approach provides powerful means for detailed study of materials with complex local chemical and topological environment. C1 [Cheng, Y. Q.; Huq, A.; Feygenson, M.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Bi, Z. H.; Bridges, C. A.; Paranthaman, M. P.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Sumpter, B. G.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Sumpter, B. G.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. RP Cheng, YQ (reprint author), Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. EM chengy@ornl.gov RI Feygenson, Mikhail /H-9972-2014; Cheng, Yongqiang/F-6567-2010; Huq, Ashfia/J-8772-2013; Paranthaman, Mariappan/N-3866-2015; Sumpter, Bobby/C-9459-2013 OI Feygenson, Mikhail /0000-0002-0316-3265; Huq, Ashfia/0000-0002-8445-9649; Paranthaman, Mariappan/0000-0003-3009-8531; Sumpter, Bobby/0000-0001-6341-0355 FU Scientific User Facilities Division (SUFD), Office of Basic Energy Sciences (BES), U.S. Department of Energy (DOE); Materials Sciences and Engineering Division, DOE-BES; SUFD at ORNL; CNMS; SUFD, DOE-BES FX Neutron diffraction user facilities at SNS were sponsored by the Scientific User Facilities Division (SUFD), Office of Basic Energy Sciences (BES), U.S. Department of Energy (DOE). Materials synthesis and characterization work (ZB, CAB, MPP) was sponsored by the Materials Sciences and Engineering Division, DOE-BES. Computations used resources of the Center for Nanophase Materials Sciences (CNMS) and the National Center for Computational Sciences (NCCS) at Oak Ridge National Laboratory (ORNL). YQC was supported by SUFD at ORNL. BGS was supported by CNMS, sponsored by SUFD, DOE-BES. The authors thank Thomas Proffen and Mike Simonson for valuable discussions. NR 42 TC 6 Z9 6 U1 9 U2 71 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 PY 2014 VL 2 IS 7 BP 2418 EP 2426 DI 10.1039/c3ta14433j PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA 294LS UT WOS:000330048400050 ER PT J AU Cunningham, NJ Wu, Y Etienne, A Haney, EM Odette, GR Stergar, E Hoelzer, DT Kim, YD Wirth, BD Maloy, SA AF Cunningham, N. J. Wu, Y. Etienne, A. Haney, E. M. Odette, G. R. Stergar, E. Hoelzer, D. T. Kim, Y. D. Wirth, B. D. Maloy, S. A. TI Effect of bulk oxygen on 14YWT nanostructured ferritic alloys SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID TITANIUM; HELIUM; STEELS AB The effects of oxygen variations on 14(Cr)YWT(Ti) nanostructured ferritic alloys (NFA) containing high densities of Y-Ti-O nano-features (NFs) were investigated using transmission electron microscopy, atom probe tomography and small angle neutron scattering. The alloy with the lowest 0 had the fewest and coarsest NFs. The microhardness increase with higher O content is consistent with the corresponding increasing NF volume fraction and variations in grain size. (C) 2013 Elsevier B.V. All rights reserved. C1 [Cunningham, N. J.; Wu, Y.; Etienne, A.; Haney, E. M.; Odette, G. R.; Stergar, E.] Univ Calif Santa Barbara, Santa Barbara, CA 93106 USA. [Stergar, E.; Kim, Y. D.; Wirth, B. D.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Hoelzer, D. T.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Maloy, S. A.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Cunningham, NJ (reprint author), Univ Calif Santa Barbara, Dept Mech Engn, Santa Barbara, CA 93106 USA. EM njc@engineering.ucsb.edu RI Maloy, Stuart/A-8672-2009; Wirth, Brian/O-4878-2015; Hoelzer, David/L-1558-2016 OI Maloy, Stuart/0000-0001-8037-1319; Wirth, Brian/0000-0002-0395-0285; FU DOE Office of Nuclear Energy Fuel Cycle RD Program; LANL; NERI grant at UCSB [DE-FC07-071D14825] FX This work is part of a multi-laboratory collaboration between LANL, UCSB and ORNL supported by the DOE Office of Nuclear Energy Fuel Cycle R&D Program. UCSB and UC Berkeley were supported by subcontracts from LANL as well as a NERI grant at UCSB (DE-FC07-071D14825). A smaller contribution to this research was also made by the DOE Office of Fusion Energy (DE-FG03-94ER54275). We acknowledge the support of the National Institute of Standards and Technology, US Department of Commerce, in providing the neutron research facilities used in this work. NR 13 TC 10 Z9 10 U1 2 U2 28 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 35 EP 38 DI 10.1016/j.jnucmat.2013.09.013 PG 4 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100006 ER PT J AU Lillard, RS Taylor, CD Wermer, JR Mara, NA Cooley, JC AF Lillard, R. S. Taylor, C. D. Wermer, J. R. Mara, N. A. Cooley, J. C. TI A thermal desorption study of the kinetics of uranium hydride decomposition SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID HYDROGEN; SYSTEM AB The decomposition of uranium hydride powder was studied using thermal desorption spectroscopy (TDS). In the TDS spectra, three distinct decomposition peaks were observed. However, only the high temperature peak was associated with an activation energy, calculated to be 43 kJ/mol H. This activation energy was used to construct outgassing diagrams that can be used to estimate the temperature and time dependence of UH3 decomposition. Potential models for explaining the three decomposition peaks and, thus, the decomposition mechanism are also presented and compared with H desorption energies calculated from first principles. Additional experiments on alpha-U coupons containing UH3 corrosion pits were also performed. In those samples in excess of 6 peaks are observed. It is shown that the first three hydrogen peaks are related to the decomposition of UH3. (C) 2013 Elsevier B.V. All rights reserved. C1 [Lillard, R. S.] Univ Akron, Dept Chem & Biomol Engn, Akron, OH 44325 USA. Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. RP Lillard, RS (reprint author), Univ Akron, Dept Chem & Biomol Engn, Akron, OH 44325 USA. EM lillard@uakron.edu RI Mara, Nathan/J-4509-2014 FU National Nuclear Security Administration of the US Department of Energy [DE-AC52-06NA25396] FX Experimental work for this paper was performed at the Los Alamos National Laboratory under the Enhanced Surveillance Campaign, Thomas Zocco program manager. Data analysis and manuscript preparation were supported by the University of Akron. 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. NR 15 TC 4 Z9 4 U1 0 U2 16 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 49 EP 55 DI 10.1016/j.jnucmat.2013.09.032 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100009 ER PT J AU Rashkeev, SN Glazoff, MV Tokuhiro, A AF Rashkeev, Sergey N. Glazoff, Michael V. Tokuhiro, Akira TI Ultra-high temperature steam corrosion of complex silicates for nuclear applications: A computational study SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID ENVIRONMENTAL BARRIER COATINGS; TOTAL-ENERGY CALCULATIONS; WATER-VAPOR ENVIRONMENT; AUGMENTED-WAVE METHOD; SILICON-NITRIDE; RECESSION BEHAVIOR; OXIDATION; PHASE; CERAMICS; MULLITE AB Stability of materials under extreme conditions is an important issue for safety of nuclear reactors. Presently, silicon carbide (SiC) is being studied as a cladding material candidate for fuel rods in boiling-water and pressurized water-cooled reactors (BWRs and PWRs) that would substitute or modify traditional zircaloy materials. The rate of corrosion of the SiC ceramics in hot vapor environment (up to 2200 C) simulating emergency conditions of light water reactor (LWR) depends on many environmental factors such as pressure, temperature, viscosity, and surface quality. Using the paralinear oxidation theory developed for ceramics in the combustion reactor environment, we estimated the corrosion rate of SiC ceramics under the conditions representing a significant power excursion in a LWR. It was established that a significant time - at least 100 h - is required for a typical SiC braiding to significantly degrade even in the most aggressive vapor environment (with temperatures up to 2200 degrees C) which is possible in a LWR at emergency condition. This provides evidence in favor of using the SiC coatings/braidings for additional protection of nuclear reactor rods against off-normal material degradation during power excursions or LOCA incidents. Additionally, we discuss possibilities of using other silica based ceramics in order to find materials with even higher corrosion resistance than SiC. In particular, we found that zircon (ZrSiO4) is also a very promising material for nuclear applications. Thermodynamic and first-principles atomic-scale calculations provide evidence of zircon thermodynamic stability in aggressive environments at least up to 1535 degrees C Published by Elsevier B.V. C1 [Rashkeev, Sergey N.] Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA. [Glazoff, Michael V.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Tokuhiro, Akira] Univ Idaho, Dept Nucl Engn, Idaho Falls, ID 83401 USA. RP Glazoff, MV (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM Michael.Glazoff@inl.gov NR 32 TC 0 Z9 0 U1 10 U2 49 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 56 EP 64 DI 10.1016/j.jnucmat.2013.09.021 PG 9 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100010 ER PT J AU Glazoff, MV Tokuhiro, A Rashkeev, SN Sabharwall, P AF Glazoff, Michael V. Tokuhiro, Akira Rashkeev, Sergey N. Sabharwall, Piyush TI Oxidation and hydrogen uptake in zirconium, Zircaloy-2 and Zircaloy-4: Computational thermodynamics and ab initio calculations SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID TRANSMISSION ELECTRON-MICROSCOPY; TOTAL-ENERGY CALCULATIONS; SECOND-PHASE PARTICLES; AUGMENTED-WAVE METHOD; ALPHA-PHASE; SYNCHROTRON-RADIATION; BRILLOUIN-ZONE; SPECIAL POINTS; ZR ALLOYS; HYDRIDE AB Zirconium-based alloys Zircaloy-2 and Zircaloy-4 are widely used in nuclear industry as cladding materials for BWRs and PWRs, respectively. Over more than 60 years these materials displayed a very good combination of properties such as low neutron absorption, creep behavior, stress-corrosion cracking resistance, reduced hydrogen uptake, corrosion, and/or oxidation, especially in the case of Zircaloy-4 [1-3]. However, over the last couple of years energetic efforts were undertaken to improve their oxidation resistance during off-normal temperature excursions, as well as to further improve upon the already achieved levels of mechanical behavior and reduced hydrogen uptake [1-3]. In order to facilitate the development of such novel materials, it is very important to achieve not only engineering control, but also scientific understanding of the underlying material degradation mechanisms, both in working conditions and in storage of spent nuclear fuel. This paper strives to contribute to these efforts by constructing the thermodynamic models of both alloys, constructing of the respective phase diagrams, and oxidation mechanisms. A special emphasis was placed upon the role of zirconium suboxides [4] in hydrogen uptake reduction and the atomic mechanisms of oxidation. To that end, computational thermodynamics calculations were conducted concurrently with first-principles atomistic modeling. Published by Elsevier B.V. C1 [Glazoff, Michael V.; Rashkeev, Sergey N.; Sabharwall, Piyush] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Tokuhiro, Akira] Univ Idaho, CAES, Idaho Falls, ID 83401 USA. RP Glazoff, MV (reprint author), Idaho Natl Lab, MS 3710, Idaho Falls, ID 83415 USA. EM michael.glazoff@inl.gov NR 82 TC 10 Z9 10 U1 4 U2 61 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 65 EP 75 DI 10.1016/j.jnucmat.2013.09.038 PG 11 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100011 ER PT J AU El-Genk, MS Tournier, JMP Contescu, CI AF El-Genk, Mohamed S. Tournier, Jean-Michel P. Contescu, Cristian I. TI Chemical kinetics parameters and model validation for the gasification of PCEA nuclear graphite SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID HIGH-TEMPERATURE; PORE STRUCTURE; AIR OXIDATION; REACTOR; HTR AB A series of gasification experiments, using two right cylinder specimens (similar to 12.7 x 25.4 mm and 25.4 x 25.4 mm) of PCEA nuclear graphite in ambient airflow, measured the total gasification flux at weight losses up to 41.5% and temperatures (893-1015 K) characteristics of those for in-pores gasification Mode (a) and in-pores diffusion-limited Mode (b). The chemical kinetics parameters for the gasification of PCEA graphite are determined using a multi-parameters optimization algorithm from the measurements of the total gasification rate and transient weight loss in experiments. These parameters are: (i) the pre-exponential rate coefficients and the Gaussian distributions and values of specific activation energies for adsorption of oxygen and desorption of CO gas; (ii) the specific activation energy and pre-exponential rate coefficient for the breakup of stable un-dissociated C(O-2) oxygen radicals to form stable.(CO) complexes; (iii) the specific activation energy and pre-exponential coefficient for desorption of CO2 gas and; (iv) the initial surface area of reactive free sites per unit mass. This area is consistently 13.5% higher than that for nuclear graphite grades of NBG-25 and IG-110 and decreases inversely proportional with the square root of the initial mass of the graphite specimens in the experiments. Experimental measurements successfully validate the chemical-reactions kinetics model that calculates continuous Arrhenius curves of the total gasification flux and the production rates of CO and CO2 gases. The model results at different total weight losses agree well with measurements and expand beyond the temperatures in the experiments to the diffusion-limited mode of gasification. Also calculated are the production rates of CO and CO2 gases and their relative contributions to the total gasification rate in the experiments as functions of temperature, for total weight losses of 5% and 10%. Published by Elsevier B.V. C1 [El-Genk, Mohamed S.; Tournier, Jean-Michel P.] Univ New Mexico, Inst Space & Nucl Power Studies, Albuquerque, NM 87131 USA. [El-Genk, Mohamed S.] Univ New Mexico, Chem & Nucl Engn Dept, Albuquerque, NM 87131 USA. [El-Genk, Mohamed S.] Univ New Mexico, Dept Mech Engn, Albuquerque, NM 87131 USA. [Contescu, Cristian I.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN USA. RP El-Genk, MS (reprint author), Univ New Mexico, Inst Space & Nucl Power Studies, Albuquerque, NM 87131 USA. EM mgenk@unm.edu OI Contescu, Cristian/0000-0002-7450-3722 FU DOE University Programs [00044825 00002, 09-830]; Nuclear Energy Office of the US Department of Energy (DOE) FX Funding for this research is provided partially by the DOE University Programs under Contract No. 00044825 00002, Project No. 09-830 to the University of New Mexico and the Institute for Space and Nuclear Power Studies. The gasification measurements and the post-oxidation characterization of the PCEA graphite specimens were performed at Oak Ridge National Laboratory under the Next Generation Nuclear Plant (NGNP) project funded by the Nuclear Energy Office of the US Department of Energy (DOE). NR 37 TC 0 Z9 0 U1 0 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 112 EP 128 DI 10.1016/j.jnucmat.2013.09.031 PG 17 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100015 ER PT J AU Teague, M Tonks, M Novascone, S Hayes, S AF Teague, Melissa Tonks, Michael Novascone, Stephen Hayes, Steven TI Microstructural modeling of thermal conductivity of high burn-up mixed oxide fuel SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID FINITE-ELEMENT-METHOD; IRRADIATED UO2 FUEL; FAST-REACTOR FUEL; THERMOPHYSICAL PROPERTIES; ELASTIC-CONSTANTS; NUCLEAR-FUEL; BEHAVIOR; COMPOSITES; SIMULATION; EXPANSION AB Predicting the thermal conductivity of oxide fuels as a function of burn-up and temperature is fundamental to the efficient and safe operation of nuclear reactors. However, modeling the thermal conductivity of fuel is greatly complicated by the radially inhomogeneous nature of irradiated fuel in both composition and microstructure. In this work, radially and temperature-dependent models for effective thermal conductivity were developed utilizing optical micrographs of high burn-up mixed oxide fuel. The micrographs were employed to create finite element meshes with the OOF2 software. The meshes were then used to calculate the effective thermal conductivity of the microstructures using the BISON [1] fuel performance code. The new thermal conductivity models were used to calculate thermal profiles at end of life for the fuel pellets. These results were compared to thermal conductivity models from the literature, and comparison between the new finite element-based thermal conductivity model and the Duriez-Lucuta model was favorable. Published by Elsevier B.V. C1 [Teague, Melissa; Tonks, Michael; Novascone, Stephen; Hayes, Steven] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Teague, M (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM melissacteague@gmail.com RI Hayes, Steven/D-8373-2017 OI Hayes, Steven/0000-0002-7583-2069 FU Department of Energy Fuel Cycle and Research Development program; INL Laboratory Directed Research & Development (LDRD) Program; US Department of Energy [DE-AC07-05ID14517] FX MT would like to thank Doug Porter and John Lambert for the extensive discussions on the data and lessons in oxide fuel performance. This work was funded by the Department of Energy Fuel Cycle and Research Development program and the INL Laboratory Directed Research & Development (LDRD) Program. This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United Sates Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow other to do so, for the United States Government purposes. NR 47 TC 2 Z9 2 U1 1 U2 34 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 161 EP 169 DI 10.1016/j.jnucmat.2013.09.035 PG 9 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100021 ER PT J AU Baek, JH Byun, TS Maloy, SA Toloczko, MB AF Baek, Jong-Hyuk Byun, Thak Sang Maloy, Start A. Toloczko, Mychailo B. TI Investigation of temperature dependence of fracture toughness in high-dose HT9 steel using small-specimen reuse technique SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID IRRADIATION CREEP; FERRITIC ALLOYS; MICROSTRUCTURAL EXAMINATION; FUSION HEATS; 100 DPA; FFTF; SIMILAR-TO-400-DEGREES-C; 9CR-1MOVNB; BEHAVIOR AB The temperature dependence of fracture toughness in HT9 steel irradiated to 3-145 dpa at 380-503 degrees C was investigated using miniature three-point bend (TPB) fracture specimens. A miniature-specimen reuse technique has been established: the tested halves of subsize Charpy impact specimens with dimensions of 27 mm x 3 mm x 4 mm were reused for this fracture test campaign by cutting a notch with a diamond-saw in the middle of each half, and by fatigue-precracking to generate a sharp crack tip. It was confirmed that the fracture toughness of HT9 steel in the dose range depends more strongly on the irradiation temperature than the irradiation dose. At an irradiation temperature <430 degrees C, the fracture toughness of irradiated HT9 increased with the test temperature, reached an upper shelf of 180-200 MPa root m at 350-450 degrees C, and then decreased with the test temperature. At an irradiation temperature >= 430 degrees C, the fracture toughness was nearly unchanged up to about 450 degrees C and decreased slowly with test temperatures in a higher temperature range. Such a rather monotonic test temperature dependence after high-temperature irradiation is similar to that observed for an archive material generally showing a higher degree of toughness. A brittle fracture without stable crack growth occurred in only a few specimens with relatively lower irradiation and test temperatures. In this discussion, these TPB fracture toughness data are compared with previously published data from 12.7 mm diameter disc compact tension (DCT) specimens. (C) 2013 Elsevier B.V. All rights reserved. C1 [Baek, Jong-Hyuk] Korea Atom Energy Res Inst, Taejon 305353, South Korea. [Baek, Jong-Hyuk; Byun, Thak Sang] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Maloy, Start A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Toloczko, Mychailo B.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Baek, JH (reprint author), Korea Atom Energy Res Inst, 989-111 Daedeok Daero, Taejon 305353, South Korea. EM jhbaek@kaeri.re.kr RI Maloy, Stuart/A-8672-2009 OI Maloy, Stuart/0000-0001-8037-1319 FU National Research Foundation (NRF); Ministry of Education, Science and Technology (MEST), Korean government, through its National Nuclear Technology Program; US Department of Energy, Office of Nuclear Energy [DE-AC05-00OR22725]; UT-Battelle, LLC FX This research was supported by National Research Foundation (NRF) and Ministry of Education, Science and Technology (MEST), Korean government, through its National Nuclear Technology Program. This research was also sponsored by US Department of Energy, Office of Nuclear Energy under Contract DE-AC05-00OR22725 with UT-Battelle, LLC. The authors would like to express special thanks to S.-H. Kim of KAERI for his technical review and thoughtful comments. NR 30 TC 3 Z9 3 U1 3 U2 15 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 206 EP 213 DI 10.1016/j.jnucmat.2013.09.029 PG 8 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100027 ER PT J AU Alexandrov, V Gronbech-Jensen, N Navrotsky, A Asta, M AF Alexandrov, Vitaly Gronbech-Jensen, Niels Navrotsky, Alexandra Asta, Mark TI Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID BRILLOUIN-ZONE INTEGRATIONS; INITIO MOLECULAR-DYNAMICS; BULK MODULUS; INERT MATRIX; ZIRCONIA; CEO2; SPECTRA; SYSTEMS; ALLOYS; THO2 AB Mixing energies (Delta H-mix) for fluorite-structured (Zr1-xCex)O-2 and (Th1-xCex)O-2 solid solutions are computed from density functional theory (DFT), employing cluster-expansion (CE), special-quasirandom-structure (SQS), and continuum-elasticity approaches. These systems are of interest as models for actinide-dioxide mixtures, due to the availability of calorimetric data which allows a direct assessment of the accuracy of the different computational methods for calculating Delta H-mix in such fluorite-structured solid solutions. The DFT-based SQS and CE results for solid solutions with random configurational disorder are in very good agreement, and are used along with the calorimetry data to test the accuracy of a linear-elasticity model which allows predictions of the Delta H-mix under the assumption that the dominant contribution in these homovalent solid solutions arises from elastic strain energy. The linear-elasticity models describe the mixing energies to within an accuracy of approximately 2 and 0.1 kJ/mol for the Zr and Th based systems, respectively. The excellent accuracy for the ThO2-based system is interpreted to result from the smaller size mismatch, and corresponding high accuracy of the linear elasticity approximation. We thus apply elasticity theory to estimate the magnitudes of Delta H-mix for (Th1-xMx)O-2 and (U1-xMx)O-2 actinide-dioxide solid solutions, with M = U, Th, Ce, Np, Pu and Am, for which the degree of size mismatch is comparable to that in (Th1-xCex)O-2; the results yield elastic contributions to Delta H-mix with a maximum magnitude of 3 kJ/mol. (C) 2013 Elsevier B.V. All rights reserved. C1 [Alexandrov, Vitaly] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. [Gronbech-Jensen, Niels; Navrotsky, Alexandra; Asta, Mark] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Gronbech-Jensen, Niels] Univ Calif Davis, Dept Mech & Aerosp Engn, Davis, CA 95616 USA. [Asta, Mark] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Navrotsky, Alexandra; Asta, Mark] Univ Calif Davis, Peter A Rock Thennochem Lab, Davis, CA 95616 USA. [Navrotsky, Alexandra; Asta, Mark] Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA. RP Alexandrov, V (reprint author), Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. EM vitali.alexandrov@pnnl.gov FU Materials Science of Actinides, an Energy Frontier Research Center; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001089]; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX This work was supported as part of the Materials Science of Actinides, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under award number DE-SC0001089. This work made use of resources of the National Energy Research Scientific Computing Center, supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 41 TC 1 Z9 1 U1 2 U2 23 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 292 EP 297 DI 10.1016/j.jnucmat.2013.10.001 PG 6 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100038 ER PT J AU Soderlind, P Sadigh, B Lordi, V Landa, A Turchi, PEA AF Soederlind, P. Sadigh, B. Lordi, V. Landa, A. Turchi, P. E. A. TI Electron correlation and relativity of the 5f electrons in the U-Zr alloy system SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID URANIUM; ACTINIDES; ELEMENTS; WAVE AB We address a recently communicated conception that spin-orbit interaction and strong electron correlations are important for the metal fuel U-Zr system. Here, we show that (i) relativistic effects only marginally correct the uranium metal equation-of-state and (ii) addition of onsite Coulomb repulsion leads to an unphysical magnetic ground state of the body-centered cubic (gamma) phase and a grossly overestimated equilibrium volume. Consequently, LSDA + U is deemed unsuitable for describing the electronic structure of the U-Zr system. (C) 2013 Elsevier B.V. All rights reserved. C1 [Soederlind, P.; Sadigh, B.; Lordi, V.; Landa, A.; Turchi, P. E. A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Soderlind, P (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM soderlind@llnl.gov OI Lordi, Vincenzo/0000-0003-2415-4656 FU US DOE by LLNL [DE-AC52-07NA27344]; Laboratory Directed Research and Development Program at LLNL [12-SI-008, 11-ER-033] FX This work performed under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344 and funded by the Laboratory Directed Research and Development Program at LLNL under Project tracking codes 12-SI-008 and 11-ER-033. NR 26 TC 13 Z9 13 U1 2 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 356 EP 358 DI 10.1016/j.jnucmat.2013.10.021 PG 3 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100045 ER PT J AU Nelson, AT Giachino, MM Nino, JC McClellan, KJ AF Nelson, A. T. Giachino, M. M. Nino, J. C. McClellan, K. J. TI Effect of composition on thermal conductivity of MgO-Nd2Zr2O7 composites for inert matrix materials SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID MAGNESIUM-OXIDE; FUEL; TRANSMUTATION; PYROCHLORE; MGO AB Inert matrix fuels based on magnesium oxide (MgO) as the inert phase have been of historic interest due to its high thermal conductivity. Minor actinide-bearing phases possessing an A(2)B(2)O(7) pyrochlore structure are also believed to contain a range of favorable attributes, suggesting a possible pairing with MgO to yield a high performance inert matrix fuel. The thermal diffusivity, heat capacity, and thermal expansion of MgO-Nd2Zr2O7 composites were measured from room temperature to 1273 K, where the MgO phase content was varied from 40 to 70 volume percent. The thermal conductivity of each composition was calculated using these results and then compared to widely employed methods to approximate the thermal conductivity of composite materials based upon the properties of the constituent phases. Results suggest that use of either a rule of mixtures or geometric mean approximation for the thermal conductivity of composite systems such as this one would be subject to significant uncertainties when the constituent properties widely differ. A sigmoidal average of the upper and lower Hashin-Shtrikman bounds was found to be in good agreement with the thermal conductivity of the composites as determined experimentally. (C) 2013 Elsevier B.V. All rights reserved. C1 [Nelson, A. T.; McClellan, K. J.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Giachino, M. M.] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Nino, J. C.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. RP Nelson, AT (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM atnelson@lanl.gov RI Nino, Juan/A-6496-2008; OI Nino, Juan/0000-0001-8256-0535; Nelson, Andrew/0000-0002-4071-3502 FU U.S. Department of Energy, Office of Nuclear Energy Fuel Cycle Research and Development program FX The support of the U.S. Department of Energy, Office of Nuclear Energy Fuel Cycle Research and Development program is gratefully acknowledged. NR 25 TC 4 Z9 4 U1 1 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 385 EP 392 DI 10.1016/j.jnucmat.2013.10.033 PG 8 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100049 ER PT J AU Chen, X Yang, ZQ Sokolov, MA Erdman, DL Mo, K Stubbins, JF AF Chen, Xiang Yang, Zhiqing Sokolov, Mikhail A. Erdman, Donald L., III Mo, Kun Stubbins, James F. TI Effect of creep and oxidation on reduced fatigue life of Ni-based alloy 617 at 850 degrees C SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID BOUNDARY-CHARACTER-DISTRIBUTION; CRACK-GROWTH BEHAVIOR; LOW-CYCLE FATIGUE; STRUCTURAL-MATERIALS; RUPTURE BEHAVIOR; HAYNES 230; HOLD-TIME; TEMPERATURE; SUPERALLOY; INCONEL-617 AB Low cycle fatigue (LCF) and creep-fatigue testing of Ni-based alloy 617 was carried out at 850 degrees C. Compared with its LCF life, the material's creep-fatigue life decreases to different extents depending on test conditions. To elucidate the microstructure-fatigue property relationship for alloy 617 and the effect of creep and oxidation on its fatigue life, systematic microstructural investigations were carried out using scanning electron microscopy, energy-dispersive X-ray spectroscopy, and electron backscatter diffraction (EBSD). In LCF tests, as the total strain range increased, deformations concentrated near high angle grain boundaries (HAGBs). The strain hold period in the creep-fatigue tests introduced additional creep damage to the material, which revealed the detrimental effect of the strain hold time on the material fatigue life in two ways. First, the strain hold time enhanced the localized deformation near HAGBs, resulting in the promotion of intergranular cracking of alloy 617. Second, the strain hold time encouraged grain boundary sliding, which resulted in interior intergranular cracking of the material. Oxidation accelerated the initiation of intergranular cracking in alloy 617. In the crack propagation stage, if oxidation was promoted and the cyclic oxidation damage was greater than the fatigue damage, oxidation-assisted intergranular crack growth resulted in a significant reduction in the material's fatigue life, (C) 2013 Elsevier B.V. All rights reserved. C1 [Chen, Xiang; Mo, Kun; Stubbins, James F.] Univ Illinois, Dept Nucl Plasma & Radiol Engn, Urbana, IL 61801 USA. [Chen, Xiang; Yang, Zhiqing; Sokolov, Mikhail A.; Erdman, Donald L., III] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Yang, Zhiqing] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China. RP Chen, X (reprint author), 1 Bethel Valley Rd,POB 2008,Bldg 4500S,MS-6151, Oak Ridge, TN 37831 USA. EM chenx@ornl.gov RI Yang, Zhiqing/E-5188-2011; OI Yang, Zhiqing/0000-0003-2017-6583; Chen, Xiang/0000-0002-8662-5209 FU U.S. Department of Energy [DE-FC07-07ID14819, NEUP 09-516]; NSFC [51171189]; Scientific User Facilities Division of the Office of Science, U.S. Department of Energy FX This work was supported by U.S. Department of Energy grants DE-FC07-07ID14819 and NEUP 09-516. Z.Q. Yang was supported partially by NSFC 51171189. The microanalysis was carried out at the Shared Research Equipment User Facility at Oak Ridge National Laboratory, which is supported by the Scientific User Facilities Division of the Office of Science, U.S. Department of Energy. The authors are thankful for Dr. Richard Wright and Dr. Laura Carroll from Idaho National Laboratory for providing test materials. The authors also would like to thank Dr. David Hoelzer from Oak Ridge National Laboratory for providing a critical review of this work. The authors are also grateful for Christopher Stevens and Eric Manneschmidt from Oak Ridge National Laboratory for their technical support. Many thanks to Alan M. Bolind and April J. Novak for the grammar check of the manuscript. NR 48 TC 6 Z9 6 U1 2 U2 47 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 393 EP 403 DI 10.1016/j.jnucmat.2013.09.030 PG 11 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100050 ER PT J AU Teague, M Gorman, B Miller, B King, J AF Teague, Melissa Gorman, Brian Miller, Brandon King, Jeffrey TI EBSD and TEM characterization of high burn-up mixed oxide fuel SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID ION-BEAM MICROSCOPY; CLADDING BONDING LAYER; UO2 FUEL; MICROSTRUCTURAL CHARACTERIZATION; ELECTRON-MICROSCOPY; RIM STRUCTURE; NUCLEAR-FUEL; 3D; TOMOGRAPHY AB Understanding and studying the irradiation behavior of high burn-up oxide fuel is critical to licensing of future fast breeder reactors. Advancements in experimental techniques and equipment are allowing for new insights into previously irradiated samples. In this work dual column focused ion beam (FIB)/scanning electron microscope (SEM) was utilized to prepared transmission electron microscope samples from mixed oxide fuel with a burn-up of 6.7% FIMA. Utilizing the FIB/SEM for preparation resulted in samples with a dose rate of <0.5 mRem/h compared to similar to 1.1 R/h for a traditionally prepared TEM sample. The TEM analysis showed that the sample taken from the cooler rim region of the fuel pellet had similar to 2.5 x higher dislocation density than that of the sample taken from the mid-radius due to the lower irradiation temperature of the rim. The dual column FIB/SEM was additionally used to prepared and serially slice similar to 25 mu m cubes. High quality electron back scatter diffraction (EBSD) were collected from the face at each step, showing, for the first time, the ability to obtain EBSD data from high activity irradiated fuel. Published by Elsevier B.V. C1 [Teague, Melissa; Miller, Brandon] Idaho Natl Lab, Idaho Falls, ID 83401 USA. [Gorman, Brian; King, Jeffrey] Colorado Sch Mines, Golden, CO 80401 USA. RP Teague, M (reprint author), Idaho Natl Lab, Idaho Falls, ID 83401 USA. EM Melissa.teague@inl.gov FU Department of Energy Fuel Cycle and Research Development program; INL Laboratory Directed Research & Development (LDRD) Program; Battelle Energy Alliance, LLC [DE-AC07-05ID14517] FX The authors would like to thank Jim Madden of Idaho National Laboratory and Jessica Riesterer of FEI for assistance with FIB sample preparation and characterization. This work was funded by the Department of Energy Fuel Cycle and Research Development program and the INL Laboratory Directed Research & Development (LDRD) Program. This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United Sates Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow other to do so, for the United States Government purposes. NR 34 TC 6 Z9 6 U1 1 U2 28 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 475 EP 480 DI 10.1016/j.jnucmat.2013.10.037 PG 6 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100060 ER PT J AU Crum, J Maio, V McCloy, J Scott, C Riley, B Benefiel, B Vienna, J Archibald, K Rodriguez, C Rutledge, V Zhu, ZH Ryan, J Olszta, M AF Crum, Jarrod Maio, Vince McCloy, John Scott, Clark Riley, Brian Benefiel, Brad Vienna, John Archibald, Kip Rodriguez, Carmen Rutledge, Veronica Zhu, Zihua Ryan, Joe Olszta, Matthew TI Cold crucible induction melter studies for making glass ceramic waste forms: A feasibility assessment SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID NUCLEAR-WASTE; MOLYBDENUM; CRYSTALLIZATION; IMMOBILIZATION; BOROSILICATE; CRYSTAL AB Glass ceramics are being developed to immobilize fission products, separated from used nuclear fuel by aqueous reprocessing, into a stable waste form suitable for disposal in a geological repository. This work documents the glass ceramic formulation at bench scale and for a scaled melter test performed in a pilot-scale (similar to 1/4 scale) cold crucible induction melter (CCIM). Melt viscosity, electrical conductivity, and crystallization behavior upon cooling were measured on a small set of compositions to select a formulation for melter testing. Property measurements also identified a temperature range for melter operation and cooling profiles necessary to crystallize the targeted phases in the waste form. Bench scale and melter run results successfully demonstrate the processability of the glass ceramic using the CCIM melter technology. (C) 2013 Elsevier B.V. All rights reserved. C1 [Crum, Jarrod; McCloy, John; Riley, Brian; Vienna, John; Rodriguez, Carmen; Zhu, Zihua; Ryan, Joe; Olszta, Matthew] Pacific NW Natl Lab, Richland, WA 99352 USA. [Maio, Vince; Scott, Clark; Benefiel, Brad; Archibald, Kip; Rutledge, Veronica] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Crum, J (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM jarrod.crum@pnnl.gov RI Zhu, Zihua/K-7652-2012; OI Riley, Brian/0000-0002-7745-6730 FU U.S. Department of Energy, Office of Nuclear Energy under the Fuel Cycle Research and Development Program; Battelle [DE-AC05-76RL01830] FX This work was funded by the U.S. Department of Energy, Office of Nuclear Energy under the Fuel Cycle Research and Development Program. The Pacific Northwest National Laboratory is operated by Battelle under Contract Number DE-AC05-76RL01830. Authors would like to thank Alan Schemer-Kohm for FEG-FIB analysis. NR 34 TC 11 Z9 11 U1 3 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2014 VL 444 IS 1-3 BP 481 EP 492 DI 10.1016/j.jnucmat.2013.10.029 PG 12 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 292FR UT WOS:000329888100061 ER PT J AU Fujimoto, GM Monroe, ME Rodriguez, L Wu, CC MacLean, B Smith, RD MacCoss, MJ Payne, SH AF Fujimoto, Grant M. Monroe, Matthew E. Rodriguez, Larissa Wu, Chaochao MacLean, Brendan Smith, Richard D. MacCoss, Michael J. Payne, Samuel H. TI Accounting for Population Variation in Targeted Proteomics SO JOURNAL OF PROTEOME RESEARCH LA English DT Article DE MRM/SRM; genetic variation; bioinformatics; dbSNP ID GENETIC-VARIATION; VERIFICATION; DISCOVERY; BIOMARKERS; PEPTIDES; PIPELINE; PLASMA; GENOME; MAP AB Individual proteomes typically differ from the reference human proteome at similar to 10 000 single amino acid variants. When viewed on the population scale, this individual variation results in a wide variety of protein sequences. In targeted proteomics experiments, such variability can confound accurate protein quantification. To assist researchers in identifying target peptides with high variability within the human population, we have created the Population Variation plug-in for Skyline, which provides easy access to the polymorphisms stored in dbSNP. Given a set of peptides, the tool reports minor allele frequency for common polymorphisms. We highlight the importance of considering genetic variation by applying the tool to public data sets. C1 [Fujimoto, Grant M.; Monroe, Matthew E.; Rodriguez, Larissa; Wu, Chaochao; Smith, Richard D.; Payne, Samuel H.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [MacLean, Brendan; MacCoss, Michael J.] Univ Washington, Sch Med, Dept Genome Sci, Seattle, WA 98195 USA. RP Payne, SH (reprint author), Pacific NW Natl Lab, Div Biol Sci, 902 Battelle Blvd, Richland, WA 99352 USA. EM samuel.payne@pnnl.gov RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Payne, Samuel/0000-0002-8351-1994 FU National Cancer Institute Clinical Proteomic Tumor Analysis Consortium (CPTAC) [U24-CA-160019]; Department of Energy Science Undergraduate Laboratory Internships (SULI) program; National Institute of General Medical Sciences [P41 GM103493]; DOE [DE-AC05-76RLO01830] FX We thank Jia Guo and Jintang He for early testing of the software. This work was supported by grant U24-CA-160019 from the National Cancer Institute Clinical Proteomic Tumor Analysis Consortium (CPTAC), by the Department of Energy Science Undergraduate Laboratory Internships (SULI) program, and by the National Institute of General Medical Sciences (P41 GM103493). Work was performed in the Environmental Molecular Science Laboratory, a U.S. Department of Energy (DOE) national scientific user facility at Pacific Northwest National Laboratory (PNNL) in Richland, WA. Battelle operates PNNL for the DOE under contract DE-AC05-76RLO01830. NR 17 TC 1 Z9 1 U1 0 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1535-3893 EI 1535-3907 J9 J PROTEOME RES JI J. Proteome Res. PD JAN PY 2014 VL 13 IS 1 SI SI BP 321 EP 323 DI 10.1021/pr4011052 PG 3 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA 286MF UT WOS:000329472700032 PM 24320210 ER PT J AU Tengelsen, DR Anderson, BE Villamizar, V Leishman, TW AF Tengelsen, Daniel R. Anderson, Brian E. Villamizar, Vianey Leishman, Timothy W. TI Finite-difference simulations of transient radiation from a finite-length pipe SO JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA LA English DT Article ID BOUNDARY-CONDITIONS; ACOUSTIC-WAVES; LINE CONTROL; PROPAGATION; DUCTS; SCATTERING; OBSTACLES; IMPEDANCE; GRIDS AB The far-field radiation originating from a finite-length pipe is well studied, especially for steady-state conditions. However, because all physical systems do not begin in steady state, these radiation characteristics are only valid after the transient portion of the solution has decayed. Understanding transient radiation characteristics may be important (particularly for systems transmitting very short-duration signals), as they can differ quite significantly. A numerical complication to this problem involves dealing with a sharp corner in the domain of interest. While many numerical studies have attempted to couple solutions from the domains inside and outside a pipe, the analysis presented in this work treats the computational domain as a single region by expressing the entire physical domain as a map from a simple rectangular domain in generalized curvilinear coordinates. This method will be introduced in detail and general results of transient radiation will be presented for an infinitely baffled, finite-length pipe using the finite-difference method expressed in generalized curvilinear coordinates. Comparison will be made to previous results [P. Stepanishen and R. A. Tougas, J. Acoust. Soc. Am. 93, 3074-3084 (1993)] that used a semi-analytic approach with certain assumptions. (C) 2014 Acoustical Society of America. C1 [Tengelsen, Daniel R.; Leishman, Timothy W.] Brigham Young Univ, Acoust Res Grp, Dept Phys & Astron, Provo, UT 84602 USA. [Anderson, Brian E.] Los Alamos Natl Lab, Geophys Grp EES 17, Los Alamos, NM 87545 USA. [Villamizar, Vianey] Brigham Young Univ, Dept Math, Provo, UT 84602 USA. RP Anderson, BE (reprint author), Los Alamos Natl Lab, Geophys Grp EES 17, MS D446, Los Alamos, NM 87545 USA. EM bea@lanl.gov FU Bosch; Department of Physics and Astronomy at Brigham Young University FX This research has been made possible by funding from Bosch. The authors wish to thank Sebastian Acosta for hishelp with, and opinions regarding, the finite-difference models. We thank the Department of Physics and Astronomy at Brigham Young University for the support of author D. R. T., and The University of Texas at Austin for providing access to COMSOL. NR 28 TC 1 Z9 1 U1 1 U2 5 PU ACOUSTICAL SOC AMER AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0001-4966 EI 1520-8524 J9 J ACOUST SOC AM JI J. Acoust. Soc. Am. PD JAN PY 2014 VL 135 IS 1 BP 17 EP 26 DI 10.1121/1.4835915 PG 10 WC Acoustics; Audiology & Speech-Language Pathology SC Acoustics; Audiology & Speech-Language Pathology GA 292TK UT WOS:000329925100011 PM 24437741 ER PT J AU Aubry, S Fitzgerald, SP Arsenlis, A AF Aubry, S. Fitzgerald, S. P. Arsenlis, A. TI Methods to compute dislocation line tension energy and force in anisotropic elasticity SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING LA English DT Article DE dislocation; line tension; anisotropic elasticity ID METALS; FCC AB Aframe indifferent formulation of the energy and force on a dislocation in a line tension model in an anisotropic elasticity media is presented. This formulation is valid for any dislocation line direction and Burgers' vector and expresses the energy and force in terms of an integral for which no general analytical solution can be calculated. Three numerical methods are investigated to evaluate the energy and the force: direct numerical integration, spherical harmonics expansions and an interpolation table method. We analyze the convergence and computational cost of each method and compare them with a view to selecting the most appropriate for implementation in large scale dislocation dynamics codes. C1 [Aubry, S.; Arsenlis, A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Fitzgerald, S. P.] Univ Oxford, Dept Mat, Oxford OX1 3PH, England. RP Aubry, S (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. FU US Department of Energy, National Nuclear Security Administration [DE-AC52-07NA27344] FX Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the US Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344. NR 12 TC 5 Z9 5 U1 2 U2 16 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0965-0393 EI 1361-651X J9 MODEL SIMUL MATER SC JI Model. Simul. Mater. Sci. Eng. PD JAN PY 2014 VL 22 IS 1 AR 015001 DI 10.1088/0965-0393/22/1/015001 PG 11 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA 294HM UT WOS:000330035800001 ER PT J AU Johanns, KE Lee, JH Gao, YF Pharr, GM AF Johanns, K. E. Lee, J. H. Gao, Y. F. Pharr, G. M. TI An evaluation of the advantages and limitations in simulating indentation cracking with cohesive zone finite elements SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING LA English DT Article DE indentation cracking; cohesive zone model ID ELASTIC-PLASTIC INDENTATION; BRITTLE MATERIALS; VICKERS INDENTATION; MODEL; TOUGHNESS; FRACTURE; CERAMICS; STRESSES; HARDNESS; MODULUS AB A cohesive zone model is applied to a finite element (FE) scheme to simulate indentation cracking in brittle materials. Limitations of using the cohesive zone model to study indentation cracking are determined from simulations of a standard fracture toughness specimen and a two-dimensional indentation cracking problem wherein the morphology of the crack and the geometry of the indenter are simplified. It is found that the principles of linear-elastic fracture mechanics can be applied when indentation cracks are long in comparison to the size of the cohesive zone. Vickers and Berkovich pyramidal indentation crack morphologies (3D) are also investigated and found to be controlled by the ratio of elastic modulus to yield strength (E/Y), with median type cracking dominating at low ratios (e.g. E/Y = 10) and Palmqvist type cracking at higher ratios (e.g. E/Y = 100). The results show that cohesive FE simulations of indentation cracking can indeed be used to critically examine the complex relationships between crack morphology, material properties, indenter geometry, and indentation test measurements, provided the crack length is long in comparison to the cohesive zone size. C1 [Johanns, K. E.; Lee, J. H.; Gao, Y. F.; Pharr, G. M.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Gao, Y. F.; Pharr, G. M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Johanns, KE (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM kjohann1@utk.edu RI Gao, Yanfei/F-9034-2010 OI Gao, Yanfei/0000-0003-2082-857X FU NSF [CMMI 0926798] FX This work was supported by NSF grant number CMMI 0926798. NR 39 TC 6 Z9 6 U1 3 U2 20 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0965-0393 EI 1361-651X J9 MODEL SIMUL MATER SC JI Model. Simul. Mater. Sci. Eng. PD JAN PY 2014 VL 22 IS 1 AR 015011 DI 10.1088/0965-0393/22/1/015011 PG 21 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA 294HM UT WOS:000330035800011 ER PT J AU Lopez-Bezanilla, A Ganesh, P Kent, PRC Sumpter, BG AF Lopez-Bezanilla, Alejandro Ganesh, P. Kent, Paul R. C. Sumpter, Bobby G. TI Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons SO NANO RESEARCH LA English DT Article DE aluminum nitride; half-metallicity; strain; electric field ID GRAPHENE NANORIBBONS; MOS2; NANOTUBES; SYSTEMS; STRAIN; FILMS AB We present a first-principles theoretical study of electric field-and straincontrolled intrinsic half-metallic properties of zigzagged aluminium nitride (AlN) nanoribbons. We show that the half-metallic property of AlN ribbons can undergo a transition into fully-metallic or semiconducting behavior with application of an electric field or uniaxial strain. An external transverse electric field induces a full charge screening that renders the material semiconducting. In contrast, as uniaxial strain varies from compressive to tensile, a spin-resolved selective self-doping increases the half-metallic character of the ribbons. The relevant strain-induced changes in electronic properties arise from band structure modifications at the Fermi level as a consequence of a spin-polarized charge transfer between p-orbitals of the N and Al edge atoms in a spin-resolved self-doping process. This band structure tunability indicates the possibility of designing magnetic nanoribbons with tunable electronic structure by deriving edge states from elements with sufficiently different localization properties. Finite temperature molecular dynamics reveal a thermally stable half-metallic nanoribbon up to room temperature. C1 [Lopez-Bezanilla, Alejandro; Ganesh, P.; Kent, Paul R. C.; Sumpter, Bobby G.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Lopez-Bezanilla, A (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM alejandrolb@gmail.com; ganeshp@ornl.gov RI Kent, Paul/A-6756-2008; Lopez-Bezanilla, Alejandro/B-9125-2015; Ganesh, Panchapakesan/E-3435-2012; Sumpter, Bobby/C-9459-2013 OI Kent, Paul/0000-0001-5539-4017; Lopez-Bezanilla, Alejandro/0000-0002-4142-2360; Ganesh, Panchapakesan/0000-0002-7170-2902; Sumpter, Bobby/0000-0001-6341-0355 FU National Center for Computational Sciences at Oak Ridge National Laboratory (ORNL) [DE-AC05-00OR22725]; National Energy Research Scientific Computing Center [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy; Center for Nanophase Materials Sciences (CNMS); Scientific User Facilities Division, U.S. Department of Energy FX This research used resources of the National Center for Computational Sciences at Oak Ridge National Laboratory (ORNL), under Contract No. DE-AC05-00OR22725 and the National Energy Research Scientific Computing Center, under Contract No. DE-AC02-05CH11231, both supported by the Office of Science of the U.S. Department of Energy. We acknowledge support from the Center for Nanophase Materials Sciences (CNMS), sponsored at ORNL by the Scientific User Facilities Division, U.S. Department of Energy. NR 23 TC 8 Z9 8 U1 4 U2 40 PU TSINGHUA UNIV PRESS PI BEIJING PA TSINGHUA UNIV, RM A703, XUEYAN BLDG, BEIJING, 10084, PEOPLES R CHINA SN 1998-0124 EI 1998-0000 J9 NANO RES JI Nano Res. PD JAN PY 2014 VL 7 IS 1 BP 63 EP 70 DI 10.1007/s12274-013-0371-1 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 290YF UT WOS:000329793800002 ER PT J AU Nesaraja, CD AF Nesaraja, C. D. TI Nuclear Data Sheets for A=69 SO NUCLEAR DATA SHEETS LA English DT Article ID NEUTRON-RICH ISOTOPES; DECAY HALF-LIVES; ISOBARIC ANALOG RESONANCES; DELAYED PROTON PRECURSORS; DEEP-INELASTIC COLLISIONS; LEVEL-CROSSING RESONANCE; GAMMA-RAY SPECTROSCOPY; ZN SINGLE-CRYSTAL; MEV/U KR-86 BEAM; LOW-LYING STATES AB Experimental data on ground- and excited-state properties for all known nuclei with mass number A=69 have been compiled and evaluated. States populated in radioactive decay, as well as in nuclear reactions, have been considered. For these nuclei, level and decay schemes, as well as tables of nuclear properties, are given in detail. This work supersedes the 2000 evaluation by M.R. Bhat and J.K. Tuli (2000Bh05). C1 Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Nesaraja, CD (reprint author), Oak Ridge Natl Lab, Div Phys, POB 2008, Oak Ridge, TN 37831 USA. OI Nesaraja, Caroline/0000-0001-5571-8341 FU Oak Ridge National Laboratory; US Department of Energy [DE AC05-00OR22725] FX Research sponsored by the Oak Ridge National Laboratory, managed by UT Battelle, LLC for the US Department of Energy under contract number DE AC05-00OR22725. NR 265 TC 10 Z9 10 U1 4 U2 6 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2014 VL 115 BP 1 EP 134 DI 10.1016/j.nds.2013.12.001 PG 134 WC Physics, Nuclear SC Physics GA 293VO UT WOS:000330002000001 ER PT J AU McCutchan, EA Sonzogni, AA AF McCutchan, E. A. Sonzogni, A. A. TI Nuclear Data Sheets for A=88 SO NUCLEAR DATA SHEETS LA English DT Article ID HIGH-SPIN STATES; NEUTRON EMISSION PROBABILITIES; GAMMA-RAY ENERGIES; PROTON INELASTIC-SCATTERING; ISOBARIC ANALOG RESONANCES; LIVED FISSION-PRODUCTS; HALF-LIFE MEASUREMENTS; E2 EFFECTIVE CHARGES; CLOSED-SHELL NUCLEI; DELAYED-NEUTRON AB The experimental results from the various reaction and radioactive decay studies leading to nuclides in the A=88 mass chain have been reviewed. Nuclides ranging from Ge (Z=32) to Ru (Z=44) are included. For these nuclei, level and decay schemes, as well as tables of nuclear properties, are given. This work supersedes the previous evaluation of the data on these nuclides (2005Mu20). C1 [McCutchan, E. A.; Sonzogni, A. A.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. RP McCutchan, EA (reprint author), Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. FU Office of Nuclear Physics, Office of Science, US Department of Energy [DE-AC02-98CH10946] FX Research sponsored by Office of Nuclear Physics, Office of Science, US Department of Energy, under contract DE-AC02-98CH10946. NR 331 TC 11 Z9 11 U1 1 U2 3 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2014 VL 115 BP 135 EP 304 DI 10.1016/j.nds.2013.12.002 PG 170 WC Physics, Nuclear SC Physics GA 293VO UT WOS:000330002000002 ER PT J AU Baek, JS Cuadra, A Cheng, LY Hanson, AL Brown, NR Diamond, DJ AF Baek, J. S. Cuadra, A. Cheng, L. -Y. Hanson, A. L. Brown, N. R. Diamond, D. J. TI ANALYSIS OF REACTIVITY INSERTION ACCIDENTS FOR THE NIST RESEARCH REACTOR BEFORE AND AFTER FUEL CONVERSION SO NUCLEAR TECHNOLOGY LA English DT Article DE RELAP5; NBSR; National Institute of Standards and Technology AB Reactivity insertion accidents have been analyzed for the 20-MW D2O-moderated research reactor (NBSR) at the National Institute of Standards and Technology (NIST). The analysis has been carried out for the present core, which contains highly enriched uranium fuel, and for a proposed equilibrium core with low-enriched uranium fuel. The time-dependent analysis of the primary system is performed with a RELAP5 model that includes the reactor vessel, primary coolant pump, heat exchanger, fuel element geometry, and flow channels for both the 6 inner and 24 outer fuel elements. Postprocessing of the simulation results has been conducted to evaluate minimum critical heat flux (CHF) ratio and minimum onset of flow instability (OFI) ratio using the Sudo-Kaminaga correlations and Saha-Zuber criteria, respectively. Evaluations are carried out for the control rod withdrawal start-up accident and the maximum reactivity insertion accident. In both cases the RELAP5 results indicate that no damage to the fuel will occur and there is adequate margin to CHF and OFI because of sufficient coolant flow through the fuel channels and the negative reactivity insertion due to scram. C1 [Baek, J. S.; Cuadra, A.; Cheng, L. -Y.; Hanson, A. L.; Brown, N. R.; Diamond, D. J.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Baek, JS (reprint author), Brookhaven Natl Lab, 32 Lewis Rd,Bldg 130, Upton, NY 11973 USA. EM jbaek@bnl.gov FU National Nuclear Security Administration; NIST Center for Neutron Research (NCNR) FX This work was supported by the National Nuclear Security Administration and the NIST Center for Neutron Research (NCNR). The authors appreciate the cooperation of S. O'Kelly and his staff at the NCNR. NR 11 TC 1 Z9 1 U1 2 U2 4 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD JAN PY 2014 VL 185 IS 1 BP 1 EP 20 PG 20 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 293BL UT WOS:000329946300001 ER PT J AU Rakshit, S Sivasankar, S AF Rakshit, Sabyasachi Sivasankar, Sanjeevi TI Biomechanics of cell adhesion: how force regulates the lifetime of adhesive bonds at the single molecule level SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID CADHERIN EXTRACELLULAR DOMAINS; RECEPTOR-LIGAND INTERACTIONS; BIOLOGICAL CATCH-BOND; VON-WILLEBRAND-FACTOR; HIGH-STRENGTH STATES; ESCHERICHIA-COLI; STRUCTURAL BASIS; CONFORMATIONAL-CHANGES; THIOREDOXIN CATALYSIS; CLAMP SPECTROSCOPY AB Cell adhesion proteins play critical roles in positioning cells during development, segregating cells into distinct tissue compartments and in maintaining tissue integrity. The principle function of these proteins is to bind cells together and resist mechanical force. Adhesive proteins also enable migrating cells to adhere and roll on surfaces even in the presence of shear forces exerted by fluid flow. Recently, several experimental and theoretical studies have provided quantitative insights into the physical mechanisms by which adhesion proteins modulate their unbinding kinetics in response to tensile force. This perspective reviews these biophysical investigations. We focus on single molecule studies of cadherins, selectins, integrins, the von Willebrand factor and FimH adhesion proteins; the effect of mechanical force on the lifetime of these interactions has been extensively characterized. We review both theoretical models and experimental investigations and discuss future directions in this exciting area of research. C1 [Rakshit, Sabyasachi; Sivasankar, Sanjeevi] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Rakshit, Sabyasachi; Sivasankar, Sanjeevi] US DOE, Ames Lab, Ames, IA 50011 USA. RP Sivasankar, S (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. EM sivasank@iastate.edu OI Sivasankar, Sanjeevi/0000-0003-2593-0477 FU American Heart Association [12SDG9320022]; American Cancer Society [124986-RSG-13-185-01-CSM] FX Work in the Sivasankar Lab is supported in part by grants from the American Heart Association (Scientist Development Grant 12SDG9320022) and the American Cancer Society (Research Scholar Grant 124986-RSG-13-185-01-CSM). NR 174 TC 18 Z9 18 U1 2 U2 59 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 6 BP 2211 EP 2223 DI 10.1039/c3cp53963f PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 292TZ UT WOS:000329926700002 PM 24419646 ER PT J AU Petrik, NG Kimmel, GA AF Petrik, Nikolay G. Kimmel, Greg A. TI Probing the photochemistry of chemisorbed oxygen on TiO2(110) with Kr and other co-adsorbates SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID COLLISION-INDUCED DESORPTION; REDUCED RUTILE TIO2(110); SURFACE-CHEMISTRY; MOLECULAR-OXYGEN; O-2 PHOTODESORPTION; TIO2 PHOTOCATALYSIS; DISSOCIATION; PHOTOOXIDATION; ADSORPTION; WATER AB Weakly-bound atoms and molecules (Ar, Kr, Xe, CO, CH4, CO2, CH3OH, N2O, and N-2) are used to probe the photochemical interactions of chemisorbed oxygen on rutile TiO2(110). Ultraviolet irradiation of chemisorbed oxygen co-adsorbed with the probe species leads to photon-stimulated desorption (PSD) of some of the probe species (e.g. Kr and CH4), but not others (e.g. CO2 and N2O). Without chemisorbed oxygen, the PSD yields of all the probe species are very low or not observed. Surprisingly, both chemisorbed O-2 and oxygen adatoms, O-a, are photo-active for desorption of Kr and other weakly-bound species. To our knowledge, this is the first evidence for photo-activity of O-a on TiO2(110). The Kr PSD yield increases with increasing coverage of Kr and of chemisorbed oxygen. For Kr, the angular distribution of the photodesorbed atoms is approximately cosine. The Kr distribution is quite different from the angular distribution for the O-2 PSD, which is sharply peaked along the surface normal. We propose that various forms of chemisorbed oxygen are excited by reactions with electrons and/or holes created in the TiO2 substrate by UV photon irradiation. The photo-excited oxygen collides with, and transfers energy to, neighboring co-adsorbed atoms or molecules. For co-adsorbates with a small enough binding energy to the substrate, desorption may result. The observed phenomenon provides a new tool for studying photochemical processes. C1 [Petrik, Nikolay G.; Kimmel, Greg A.] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. RP Petrik, NG (reprint author), Pacific NW Natl Lab, Div Phys Sci, MSIN K8-88,POB 999, Richland, WA 99352 USA. EM nikolai.petrik@pnnl.gov; gregory.kimmel@pnnl.gov RI 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 Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences; Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL) [DE-AC05-76RL01830] FX We thank Drs M. Henderson, B. D. Kay and I. Lyubinetsky for stimulating discussions. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. The work 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 (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle under Contract DE-AC05-76RL01830. NR 67 TC 8 Z9 8 U1 3 U2 46 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 6 BP 2338 EP 2346 DI 10.1039/c3cp54195a PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 292TZ UT WOS:000329926700019 PM 24346491 ER PT J AU Matanovic, I Garzon, FH Henson, NJ AF Matanovic, Ivana Garzon, Fernando H. Henson, Neil J. TI Electro-reduction of nitrogen on molybdenum nitride: structure, energetics, and vibrational spectra from DFT SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID TOTAL-ENERGY CALCULATIONS; INITIO MOLECULAR-DYNAMICS; TRANSITION-METAL SURFACES; AUGMENTED-WAVE METHOD; AMMONIA-SYNTHESIS; OXYGEN REDUCTION; CATALYTIC-REDUCTION; BASIS-SET; PT(111); N-2 AB We used density functional theory to study the electrochemical conversion of nitrogen to ammonia on the (001), (100/010), (101), and (111) surfaces of gamma-Mo2N. Based on the calculated free energy profiles for the reduction of nitrogen by the associative and dissociative mechanisms, reactivity was found to decrease in the order (111) > (101) > (100/010) approximate to (001). Namely, the cell potentials needed to drive the reduction to ammonia increase in the following order: -0.7 V on (111), -1.2 V on (101), and -1.4 V on (100/010) and (001) surfaces. The (111) surface was found to be the most reactive for nitrogen due to (i) its ability to adsorb the N-2 in the side-on position which activates N-N bonding and (ii) its high affinity for N-adatoms which also prevents accumulation of H-adatoms on the catalytic surface at low cell potentials. We have also calculated vibrational frequencies of different NxHy species adsorbed on various gamma-Mo2N surfaces. The frequencies are found to depend strongly on the type of the binding sites available on the crystal facets. A comparison of the calculated frequencies with the frequencies of the corresponding species in transition metal complexes and other metal surfaces shows that the frequencies of several signature modes fall in a similar region and might be used to assign the spectra of hydrogen and nitrogen containing surface species on different metal surfaces. C1 [Matanovic, Ivana] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA. [Matanovic, Ivana; Henson, Neil J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Garzon, Fernando H.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. RP Matanovic, I (reprint author), Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA. EM igonzales@unm.edu OI Henson, Neil/0000-0002-1842-7884 FU U.S. Department of Energy, Energy Efficiency and Renewable Energy; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; EMSL; Department of Energy's Office of Biological and Environmental Research; U.S. Department of Energy [DE-AC52-06NA25396] FX I.M. thanks the U.S. Department of Energy, Energy Efficiency and Renewable Energy for financial support and Juergen Eckert for useful discussions. This work was performed using the computational resources of NERSC, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, CNMS, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy, and 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. 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 the contract DE-AC52-06NA25396. This paper has been designated LA-UR 13-28050. NR 63 TC 9 Z9 9 U1 7 U2 55 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 7 BP 3014 EP 3026 DI 10.1039/c3cp54559h PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 294NU UT WOS:000330054300029 PM 24394549 ER PT J AU Lee, DH Carroll, KJ Chapman, KW Borkiewicz, OJ Calvin, S Fullerton, EE Meng, YS AF Lee, Dae Hoe Carroll, Kyler J. Chapman, Karena W. Borkiewicz, Olaf J. Calvin, Scott Fullerton, Eric E. Meng, Ying Shirley TI Understanding improved electrochemical properties of NiO-doped NiF2-C composite conversion materials by X-ray absorption spectroscopy and pair distribution function analysis SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID LITHIUM-ION BATTERIES; METAL FLUORIDE NANOCOMPOSITES; SOLID-STATE NMR; ELECTRODE MATERIALS; HIGH-CAPACITY; LI-STORAGE; REACTION-MECHANISMS; NICKEL FLUORIDE; THIN-FILM; DIFFRACTION AB The conversion reactions of pure NiF2 and the NiO-doped NiF2-C composite (NiO-NiF2-C) were investigated using X-ray absorption spectroscopy (XAS) and pair distribution function (PDF) analysis. The enhanced electronic conductivity of NiO-NiF2-C is associated with a significant improvement in the reversibility of the conversion reaction compared to pure NiF2. Different evolutions of the size distributions of the Ni nanoparticles formed during discharge were observed. While a bimodal nanoparticle size distribution was maintained for NiO-NiF2-C following the 1st and 2nd discharge, for pure NiF2 only smaller nanoparticles (similar to 14 angstrom) remained following the 2nd discharge. We postulate that the solid electrolyte interphase formed upon the 1st discharge at large overpotential retards the growth of metallic Ni leading to formation of smaller Ni particles during the 2nd discharge. In contrast, the NiO doping and the carbon layer covering the NiO-NiF2-C possibly facilitate the conversion process on the surface preserving the reaction kinetics upon the 2nd discharge. Based on the electronic conductivity and surface properties, the resulting size of the Ni nanoparticles is associated with the conversion kinetics and consequently the cyclability. C1 [Lee, Dae Hoe; Carroll, Kyler J.; Fullerton, Eric E.; Meng, Ying Shirley] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA. [Chapman, Karena W.; Borkiewicz, Olaf J.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Calvin, Scott] Sarah Lawrence Coll, Dept Phys, Bronxville, NY 10708 USA. RP Meng, YS (reprint author), Univ Calif San Diego, Dept NanoEngn, 9500 Gilman Dr, La Jolla, CA 92093 USA. EM shirleymeng@ucsd.edu RI Fullerton, Eric/H-8445-2013 OI Fullerton, Eric/0000-0002-4725-9509 FU Northeastern Center for Chemical Energy Storage (NECCES); Energy Frontier Research Center (EFRC); U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC 0001294, DE-AC02-98CH10886]; U. S. Department of Energy, Office of Science; U. S. Department of Energy [DE-AC02-06CH11357] FX This material is based upon work supported as part of the Northeastern Center for Chemical Energy Storage (NECCES), an Energy Frontier Research Center (EFRC) funded by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. DE-SC 0001294. Work done at Argonne and use of the Advanced Photon Source, an Office of Science User Facility operated for the U. S. Department of Energy, Office of Science, by Argonne National Laboratory, were supported by the U. S. Department of Energy under Contract No. DE-AC02-06CH11357. XAS data for NiF2 at the 1st charged and 1st discharged electrodes were collected by David Kwabi (MIT) and Dr Azzam Mansour (BNL) at NSLS beamline X11B. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. The authors acknowledge fruitful discussions with Prof. Glenn Amatucci. NR 44 TC 4 Z9 4 U1 6 U2 46 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 7 BP 3095 EP 3102 DI 10.1039/c3cp54431a PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 294NU UT WOS:000330054300038 PM 24402565 ER PT J AU Piao, Y Qin, Y Ren, Y Heald, SM Sun, CJ Zhou, DH Polzin, BJ Trask, SE Amine, K Wei, YJ Chen, G Bloom, I Chen, ZH AF Piao, Ying Qin, Yan Ren, Yang Heald, Steve M. Sun, Chengjun Zhou, Dehua Polzin, Bryant J. Trask, Steve E. Amine, Khalil Wei, Yinjin Chen, Gang Bloom, Ira Chen, Zonghai TI A XANES study of LiVPO4F: a factor analysis approach SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID LITHIUM VANADIUM FLUOROPHOSPHATE; RAY-ABSORPTION SPECTROSCOPY; EVOLVING FACTOR-ANALYSIS; ION BATTERIES; ELECTRIC VEHICLES; PHOSPHO-OLIVINES; CURVE RESOLUTION; CHROMATOGRAPHY; OXIDATION; INSERTION AB Evolving factor analysis (EFA) of X-ray absorption near-edge spectroscopy (XANES) data is shown to be a useful tool to understand the phase relationships and compositional ranges of stability in the LiVPO4F-VPO4F system. EFA was used to calculate the concentration of phases versus state-of-charge in a lithium-ion battery and true XANES spectra. The results of EFA showed that, indeed, three phases were present during cycling of a LiVPO(4)FJLi cell: LiVPO4F, LixVPO4F, and VPO4F. In contrast to what was reported by others, the second phase was not a fixed composition with x = 0.67, but, instead, existed over a range of lithium stoichiometry, x = 0.25 to 0.80. EFA results also showed that the reactions leading to these phases are reversible. C1 [Piao, Ying; Wei, Yinjin; Chen, Gang] Jilin Univ, Coll Phys, Minist Educ, Key Lab Phys & Technol Adv Batteries, Changchun 130012, Peoples R China. [Piao, Ying; Qin, Yan; Zhou, Dehua; Polzin, Bryant J.; Trask, Steve E.; Amine, Khalil; Bloom, Ira; Chen, Zonghai] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Ren, Yang; Heald, Steve M.; Sun, Chengjun] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. RP Bloom, I (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ira.bloom@anl.gov RI Chen, Zonghai/F-1067-2015 OI Chen, Zonghai/0000-0001-5371-9463 FU U.S. Department of Energy (DOE), Office of Vehicle Technologies [DE-AC02-06CH11357]; National Nature Science Foundation of China [51272088]; research program of Jilin Province for young scientists [201101058]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; U.S. Department of Energy, Basic Energy Sciences; Natural Sciences and Engineering Research Council of Canada; University of Washington; Canadian Light Source; Advanced Photon Source FX The work at Argonne National Laboratory was performed under the auspices of the U.S. Department of Energy (DOE), Office of Vehicle Technologies, under Contract No. DE-AC02-06CH11357. Ying Piao thanks the National Nature Science Foundation of China (No. 51272088) and research program of Jilin Province for young scientists (No. 201101058) for financial support. The authors also acknowledge the use of the Advanced Photon Source of Argonne National Laboratory, which is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. PNC/XSD facilities at the Advanced Photon Source, and research at these facilities, are supported by the U.S. Department of Energy, Basic Energy Sciences, a Major Resources Support grant from Natural Sciences and Engineering Research Council of Canada, the University of Washington, the Canadian Light Source, and the Advanced Photon Source. NR 42 TC 6 Z9 6 U1 5 U2 71 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 7 BP 3254 EP 3260 DI 10.1039/c3cp54588a PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 294NU UT WOS:000330054300054 PM 24407021 ER PT J AU Gibbs, GV Ross, NL Cox, DF Rosso, KM Iversen, BB Spackman, MA AF Gibbs, G. V. Ross, N. L. Cox, D. F. Rosso, K. M. Iversen, B. B. Spackman, M. A. TI Pauling bond strength, bond length and electron density distribution SO PHYSICS AND CHEMISTRY OF MINERALS LA English DT Article DE Bond strength; Bond length; Electron density ID EFFECTIVE IONIC-RADII; CRITICAL-POINT; CRYSTAL-STRUCTURES; EARTH MATERIALS; MOLECULES; OXIDES; SILICATES; CHEMISTRY; MINERALS; ELEMENTS AB The power law regression equation, < R(M-O)> = 1.46(/r)(-0.19), relating the average experimental bond lengths, < R(M-O)>, to the average accumulation of the electron density at the bond critical point, , between bonded pairs of metal and oxygen atoms (r is the row number of the M atom), determined at ambient conditions for oxide crystals, is similar to the regression equation R(M-O) = 1.41(rho(r (c))/r)(-0.21) determined for three perovskite crystals at pressures as high as 80 GPa. The pair are also comparable with the equation < R(M-O)> = 1.43(< s >/r)(-0.21) determined for oxide crystals at ambient conditions and < R(M-O)> = 1.39(< s >/r)(-0.22) determined for geometry-optimized hydroxyacid molecules that relate the geometry-optimized bond lengths to the average Pauling bond strength, < s >, for the M-O bonded interactions. On the basis of the correspondence between the equations relating and < s > with bond length, it seems plausible that the Pauling bond strength might serve a rough estimate of the accumulation of the electron density between M-O bonded pairs of atoms. Similar expressions, relating bond length and bond strength hold for fluoride, nitride and sulfide molecules and crystals. The similarity of the expressions for the crystals and molecules is compelling evidence that molecular and crystalline M-O bonded interactions are intrinsically related. The value of = r[(1.41)/< R(M-O)>](4.76) determined for the average bond length for a given coordination polyhedron closely matches the Pauling's electrostatic bond strength reaching each the coordinating anions of the coordinated polyhedron. Despite the relative simplicity of the expression, it appears to be more general in its application in that it holds for the bulk of the M-O bonded pairs of atoms of the periodic table. C1 [Gibbs, G. V.; Ross, N. L.] Virginia Tech, Dept Geosci, Blacksburg, VA 24061 USA. [Gibbs, G. V.] Virginia Tech, Dept Mat Sci & Engn, Blacksburg, VA 24061 USA. [Gibbs, G. V.] Virginia Tech, Dept Math, Blacksburg, VA 24061 USA. [Cox, D. F.] Virginia Tech, Dept Chem Engn, Blacksburg, VA 24061 USA. [Rosso, K. M.] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. [Iversen, B. B.] Aarhus Univ, Dept Chem, Ctr Mat Crystallog, DK-8000 Aarhus, Denmark. [Iversen, B. B.] Aarhus Univ, iNANO, DK-8000 Aarhus, Denmark. [Spackman, M. A.] Univ Western Australia, Sch Chem & Biochem, Crawley, WA 6009, Australia. RP Gibbs, GV (reprint author), Virginia Tech, Dept Geosci, Blacksburg, VA 24061 USA. EM ggibbs@vt.edu RI Spackman, Mark/D-1197-2010 OI Spackman, Mark/0000-0003-1521-2041 FU National Science Foundation; U.S. Department of Energy [EAR-0738692, EAR-1118691, DEFG02-97ER14751]; US Department of Energy (DOE), Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division; Virginia Tech University FX The work was supported in part by the National Science Foundation and the U.S. Department of Energy through grants to N.L.R. (Grant Nos. EAR-0738692 and EAR-1118691) and D.F.C. (Grant No. DEFG02-97ER14751). K. M. R. acknowledges support from US Department of Energy (DOE), Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division. The bulk of this study was supported by a Virginia Tech University Distinguished Professor Virginia Travel Grant to G. V. G. together with a Jack Phillips Bequeath for generous support during his visit and collaboration with Mark Spackman at the School of Chemistry and Biochemistry, University of Western Australia in Australia and travel support from the Danish National Research Foundation for his visit and to participate in a symposium at the Department of Chemistry, Aarhus University in Denmark and his collaboration with Bo Iversen. G. V. G. also wishes to thank Prof. Vladimir Tsirelson, Head of the Quantum Chemistry Department at the Mendeleev University of Chemical Technology, Miusskaya, Moscow, Russia for bringing to his attention that the electron density distribution between the bonded carbon atoms of diamond is consistent with a power law rather than a exponential law relationship. Finally, we wish to thank the two reviewers of the manuscript who made a number of very important suggestions that definitely improved the manuscript. We are particularly grateful to Frank Hawthorne for suggesting a number of important changes in the text. The paper reads much better because of the reviewer's efforts and suggestions. NR 46 TC 8 Z9 8 U1 4 U2 49 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0342-1791 EI 1432-2021 J9 PHYS CHEM MINER JI Phys. Chem. Miner. PD JAN PY 2014 VL 41 IS 1 BP 17 EP 25 DI 10.1007/s00269-013-0619-z PG 9 WC Materials Science, Multidisciplinary; Mineralogy SC Materials Science; Mineralogy GA 294IT UT WOS:000330039600002 ER PT S AU Anderson, CT Carroll, A AF Anderson, Charles T. Carroll, Andrew BE Hicks, GR Robert, S TI Identification and Use of Fluorescent Dyes for Plant Cell Wall Imaging Using High-Throughput Screening SO PLANT CHEMICAL GENOMICS: METHODS AND PROTOCOLS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE Fluorescent; Plant cell wall; Chemical library; In vivo imaging; Carbohydrate; Cellulose; Hemicellulose; Pectin; High-throughput AB Plant cell walls define cell shape during development and are composed of interlaced carbohydrate and protein networks. Fluorescent dyes have long been used to label plant cell walls, enabling optical microscopy-based interrogation of cell wall structure and composition. However, the specific cell wall components to which these dyes bind are often poorly defined. The availability of fluorescent compound libraries provides the potential to screen for and identify new fluorescent compounds that interact with specific plant cell wall components, enabling the study of cell wall architecture in intact, living tissues. Here, we describe a technique for screening fluorescent compound libraries for enhanced fluorescence upon interaction with plant cell walls, a secondary screening method to identify which cell wall components interact with a given dye, and a protocol for staining and observing Arabidopsis seedlings using a fluorescent cell wall-labeling dye. These methods have the potential to be applied to screening for differences in cell wall structure and composition among genetically diverse plant varieties or species. C1 [Anderson, Charles T.] Penn State Univ, Dept Biol, University Pk, PA 16802 USA. [Carroll, Andrew] Joint Bioenergy Inst, Emeryville, CA USA. RP Anderson, CT (reprint author), Penn State Univ, Dept Biol, University Pk, PA 16802 USA. OI Anderson, Charles/0000-0001-7481-3571 NR 8 TC 2 Z9 2 U1 0 U2 16 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-62703-591-0; 978-1-62703-592-7 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2014 VL 1056 BP 103 EP 109 DI 10.1007/978-1-62703-592-7_10 D2 10.1007/978-1-62703-592-7 PG 7 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Plant Sciences SC Biochemistry & Molecular Biology; Plant Sciences GA BJL82 UT WOS:000328941100011 PM 24306866 ER PT J AU Cochran, J Mai, T Bazilian, M AF Cochran, Jaquelin Mai, Trieu Bazilian, Morgan TI Meta-analysis of high penetration renewable energy scenarios SO RENEWABLE & SUSTAINABLE ENERGY REVIEWS LA English DT Review DE Renewable energy; Energy scenarios; Comparative analysis ID NATIONAL ELECTRICITY MARKET; DELUCCHIS PROPOSALS; SYSTEM; WIND; INTEGRATION; JACOBSON; CRITIQUE AB We provide a meta-analysis of several recent analytical studies that evaluate the possibility, operability, and implications of high levels of renewable sources of electricity (RES-E) in power systems. These studies span different geographic regions, rely on a range of analytical methods and data assumptions, and were conducted with differing objectives. Despite the differences, these studies share some common conclusions, one of which is that renewable energy resources can play a large role in future power systems. Moreover, most of the studies address aspects of integrating these resources into system operations, and all of them conclude that RES-E can supply, on an hourly basis, a majority of a country's or region's electricity demand. We compare the analytic approaches, data inputs, and results in an effort to provide additional transparency and information to policy makers. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Cochran, Jaquelin; Mai, Trieu] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Bazilian, Morgan] NREL, Joint Inst Strateg Energy Anal, Golden, CO 80401 USA. RP Cochran, J (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM jaquelin.cochran@nrel.gov FU U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy; DOE Office of Energy Efficiency and Renewable Energy [DE-AC36-08GO28308] FX We are grateful to Sam Baldwin and the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy for sponsoring this work. We also thank Kyle Crosby, Jacquelyn Pless, and Andrew Reger for their assistance on compiling scenario findings, and Sam Baldwin, Doug Arent, Jeff Logan, and Kendra Palmer for their valuable comments and suggestions. NREL's contributions to this report were funded by the DOE Office of Energy Efficiency and Renewable Energy under contract number DE-AC36-08GO28308. NR 37 TC 28 Z9 28 U1 0 U2 13 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1364-0321 J9 RENEW SUST ENERG REV JI Renew. Sust. Energ. Rev. PD JAN PY 2014 VL 29 BP 246 EP 253 DI 10.1016/j.rser.2013.08.089 PG 8 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA 292HF UT WOS:000329892100020 ER PT J AU Milbrandt, AR Heimiller, DM Perry, AD Field, CB AF Milbrandt, Anelia R. Heimiller, Donna M. Perry, Andrew D. Field, Christopher B. TI Renewable energy potential on marginal lands in the United States SO RENEWABLE & SUSTAINABLE ENERGY REVIEWS LA English DT Review DE Renewable energy; Renewable resources; Marginal lands AB This study identifies several marginal land categories suitable for renewable energy development, representing about 11% of U.S. mainland. The authors define marginal lands as areas with inherent disadvantages or lands that have been marginalized by natural and/or artificial forces. These lands are generally underused, difficult to cultivate, have low economic value, and varied developmental potential. The study finds that a significant potential exists for renewable energy development on these lands. Technologies assessed include utility-scale photovoltaics (PV), concentrating solar power (CSP), wind, hydrothermal geothermal, mini-hydro systems (low head/low power), biomass power, and landfill gas-to-energy. Solar technologies present the highest opportunity, followed by wind and biomass power. It is estimated that about 4.5 PWh of electricity could be produced from PV on marginal lands in the conterminous United States, 4 PWh from CSP, 2.7 PWh from wind, 1.9 PWh from biomass, 11 TWh from mini-hydropower systems, 8.8 TWh from hydrothermal geothermal, and 7.3 TWh from landfill gas. While it is possible for some technologies to be co-located, it is more likely that only one will be deployed in a given area. Thus, it is most reasonable to view the potential for different technologies separately. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Milbrandt, Anelia R.; Heimiller, Donna M.; Perry, Andrew D.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Field, Christopher B.] Carnegie Inst Sci, Dept Global Ecol, Stanford, CA 94305 USA. RP Milbrandt, AR (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM anelia.milbrandt@nrel.gov FU U.S. Department of Energy's National Renewable Energy Laboratory; University of Colorado-Boulder; Colorado School of Mines; Colorado State University; Massachusetts Institute of Technology; Stanford University FX The authors acknowledge the support of the Joint Institute for Strategic Energy Analysis, which is operated by the Alliance for Sustainable Energy, LLC, on behalf of the U.S. Department of Energy's National Renewable Energy Laboratory, the University of Colorado-Boulder, the Colorado School of Mines, the Colorado State University, the Massachusetts Institute of Technology, and Stanford University. Melissa Wiggins from the National Renewable Energy Laboratory (NREL) assisted in the data-gathering process and Nick Grue, also from NREL, supported the geospatial analysis. We would also like to thank Elliott Campbell, assistant professor in the School of Engineering at the University of California Merced, for providing valuable data and information. NR 14 TC 20 Z9 20 U1 4 U2 43 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1364-0321 J9 RENEW SUST ENERG REV JI Renew. Sust. Energ. Rev. PD JAN PY 2014 VL 29 BP 473 EP 481 DI 10.1016/j.rser.2013.08.079 PG 9 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA 292HF UT WOS:000329892100038 ER PT J AU Ho, CK Iverson, BD AF Ho, Clifford K. Iverson, Brian D. TI Review of high-temperature central receiver designs for concentrating solar power SO RENEWABLE & SUSTAINABLE ENERGY REVIEWS LA English DT Review DE Concentrating solar; Receiver; Volumetric; External; Cavity; Solid particle ID DIRECT ABSORPTION RECEIVERS; HEAT-TRANSFER; LIQUID-FILMS; OPTICAL-PROPERTIES; NITRATE SALTS; MASS-TRANSFER; STABILITY; CYCLE; FLUID; FLOW AB This paper reviews central receiver designs for concentrating solar power applications with high-temperature power cycles. Desired features include low-cost and durable materials that can withstand high concentration ratios (similar to 1000 suns), heat-transfer fluids that can withstand temperatures > 650 degrees C, high solar absorptance, and low radiative and convective heat losses leading to a thermal efficiency > 90%. Different receiver designs are categorized and evaluated in this paper: (1) gas receivers, (2) liquid receivers, and (3) solid particle receivers. For each design, the following information is provided: general principle and review of previous modeling and testing activities, expected outlet temperature and thermal efficiency, benefits, perceived challenges, and research needs. Emerging receiver designs that can enable higher thermal-to-electric efficiencies (50% or higher) using advanced power cycles such as supercritical CO2 closed-loop Brayton cycles include direct heating of CO2 in tubular receiver designs (external or cavity) that can withstand high internal fluid pressures (similar to 20 MPa) and temperatures (similar to 700 degrees C). Indirect heating of other fluids and materials that can be stored at high temperatures such as advanced molten salts, liquid metals, or solid particles are also being pursued, but challenges include stability, heat loss, and the need for high-temperature heat exchangers. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Ho, Clifford K.; Iverson, Brian D.] Sandia Natl Labs, Concentrating Solar Technol Dept, Albuquerque, NM 87185 USA. RP Ho, CK (reprint author), Sandia Natl Labs, Concentrating Solar Technol Dept, POB 5800, Albuquerque, NM 87185 USA. EM ckho@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank Alan Kruizenga for his edits and input. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 119 TC 105 Z9 107 U1 19 U2 126 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1364-0321 J9 RENEW SUST ENERG REV JI Renew. Sust. Energ. Rev. PD JAN PY 2014 VL 29 BP 835 EP 846 DI 10.1016/j.rser.2013.08.099 PG 12 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA 292HF UT WOS:000329892100067 ER PT J AU Rutqvist, J Zheng, LG Chen, F Liu, HH Birkholzer, J AF Rutqvist, Jonny Zheng, Liange Chen, Fei Liu, Hui-Hai Birkholzer, Jens TI Modeling of Coupled Thermo-Hydro-Mechanical Processes with Links to Geochemistry Associated with Bentonite-Backfilled Repository Tunnels in Clay Formations SO ROCK MECHANICS AND ROCK ENGINEERING LA English DT Article DE Nuclear waste disposal; Modeling; Coupled processes; Geomechanics; Geochemistry; Clay; Shale; Bentonite ID UNSATURATED SOILS; OPALINUS CLAY; BEHAVIOR; DEFORMATION; HEAT; ROCK AB This paper presents simulation results related to coupled thermal-hydraulic-mechanical (THM) processes in engineered barrier systems (EBS) and clay host rock, in one case considering a possible link to geochemistry. This study is part of the US DOE Office of Nuclear Energy's used fuel disposition campaign, to investigate current modeling capabilities and to identify issues and knowledge gaps associated with coupled THMC processes and EBS-rock interactions associated with repositories hosted in clay rock. In this study, we simulated a generic repository case assuming an EBS design with waste emplacement in horizontal tunnels that are back-filled with bentonite-based swelling clay as a protective buffer and heat load, derived for one type of US reactor spent fuel. We adopted the Barcelona basic model (BBM) for modeling of the geomechanical behavior of the bentonite, using properties corresponding to the FEBEX bentonite, and we used clay host rock properties derived from the Opalinus clay at Mont Terri, Switzerland. We present results related to EBS host-rock interactions and geomechanical performance in general, as well as studies related to peak temperature, buffer resaturation and thermally induced pressurization of host rock pore water, and swelling pressure change owing to variation of chemical composition in the EBS. Our initial THM modeling results show strong THM-driven interactions between the bentonite buffer and the low-permeability host rock. The resaturation of the buffer is delayed as a result of the low rock permeability, and the fluid pressure in the host rock is strongly coupled with the temperature changes, which under certain circumstances could result in a significant increase in pore pressure. Moreover, using the BBM, the bentonite buffer was found to have a rather complex geomechanical behavior that eventually leads to a slightly nonuniform density distribution. Nevertheless, the simulation shows that the swelling of the buffer is functioning to provide an adequate increase in confining stress on the tunnel wall, leading to a stabilization of any failure that may occur during the tunnel excavation. Finally, we describe the application of a possible approach for linking THM processes with chemistry, focusing on the evolution of primary and secondary swelling, in which the secondary swelling is caused by changes in ionic concentration, which in turn is evaluated using a transport simulation model. C1 [Rutqvist, Jonny; Zheng, Liange; Chen, Fei; Liu, Hui-Hai; Birkholzer, Jens] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Rutqvist, J (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM Jrutqvist@lbl.goc RI Chen, Fei/G-5444-2014; Birkholzer, Jens/C-6783-2011; zheng, liange/B-9748-2011; Rutqvist, Jonny/F-4957-2015 OI Birkholzer, Jens/0000-0002-7989-1912; zheng, liange/0000-0002-9376-2535; Rutqvist, Jonny/0000-0002-7949-9785 FU Used Fuel Disposition Campaign, Office of Nuclear Energy, of the US Department of Energy [DE-AC02-05CH11231]; Berkeley Lab. FX Funding for this work was provided by the Used Fuel Disposition Campaign, Office of Nuclear Energy, of the US Department of Energy under Contract Number DE-AC02-05CH11231 with Berkeley Lab. We thank Peter Swift and Carlos Jove-colon at Sandia National Laboratories, and two anonymous reviewers for constructive comments on the initial manuscript. Editorial review by Dan Hawkes of the Lawrence Berkeley National Laboratory is greatly appreciated. NR 37 TC 15 Z9 15 U1 5 U2 38 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0723-2632 EI 1434-453X J9 ROCK MECH ROCK ENG JI Rock Mech. Rock Eng. PD JAN PY 2014 VL 47 IS 1 SI SI BP 167 EP 186 DI 10.1007/s00603-013-0375-x PG 20 WC Engineering, Geological; Geosciences, Multidisciplinary SC Engineering; Geology GA 293TV UT WOS:000329997500013 ER PT J AU Guglielmi, Y Cappa, F Lancon, H Janowczyk, JB Rutqvist, J Tsang, CF Wang, JSY AF Guglielmi, Yves Cappa, Frederic Lancon, Herve Janowczyk, Jean Bernard Rutqvist, Jonny Tsang, C. F. Wang, J. S. Y. TI ISRM Suggested Method for Step-Rate Injection Method for Fracture In-Situ Properties (SIMFIP): Using a 3-Components Borehole Deformation Sensor SO ROCK MECHANICS AND ROCK ENGINEERING LA English DT Article ID ROCK; WELL C1 [Guglielmi, Yves] Aix Marseille Univ, CNRS, IRD, CEREGE UMR6635, F-13331 Marseille, France. [Cappa, Frederic] Univ Nice Sophia Antipolis, Observ Cote Azur, F-06560 Sophia Antipolis, France. [Lancon, Herve] Espace Europeen, SITES SAS, F-69130 Ecully, France. [Janowczyk, Jean Bernard] PETROMETALIC, F-59405 Cambrai, France. [Rutqvist, Jonny; Tsang, C. F.; Wang, J. S. Y.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Tsang, C. F.] Uppsala Univ, Dept Earth Sci, S-75236 Uppsala, Sweden. RP Guglielmi, Y (reprint author), Aix Marseille Univ, CNRS, IRD, CEREGE UMR6635, 3 Pl Victor Hugo, F-13331 Marseille, France. EM guglielmi@cerege.fr RI Rutqvist, Jonny/F-4957-2015; Cappa, Frederic/B-4014-2017 OI Rutqvist, Jonny/0000-0002-7949-9785; Cappa, Frederic/0000-0003-4859-8024 FU ANR; ADEME; US Department of Energy [DE-AC02-05CH11231] FX The SIMFIP method and probe developments were funded by the ANR "Captage de CO2" through the "HPPP-CO2" project and by the ADEME through the "mHPP" project. The contribution by LBNL authors in developing this report was funded by the US Department of Energy under contract No. DE-AC02-05CH11231. The authors thank the SITES S. A. S engineers Herve Caron, Cedric Micollier, Regis Blin, Nicolas Bossard, Jeremie Durand and the Petrometalic S.A. engineers, who are employed by the two companies that develop and operate the probe instrument which allows the in situ pressure/displacement measurements. NR 23 TC 6 Z9 6 U1 2 U2 9 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0723-2632 EI 1434-453X J9 ROCK MECH ROCK ENG JI Rock Mech. Rock Eng. PD JAN PY 2014 VL 47 IS 1 SI SI BP 303 EP 311 DI 10.1007/s00603-013-0517-1 PG 9 WC Engineering, Geological; Geosciences, Multidisciplinary SC Engineering; Geology GA 293TV UT WOS:000329997500022 ER PT J AU Jood, P Mehta, RJ Zhang, YL Borca-Tasciuc, T Dou, SX Singh, DJ Ramanath, G AF Jood, Priyanka Mehta, Rutvik J. Zhang, Yanliang Borca-Tasciuc, Theo Dou, Shi Xue Singh, David J. Ramanath, Ganpati TI Heavy element doping for enhancing thermoelectric properties of nanostructured zinc oxide SO RSC ADVANCES LA English DT Article ID DOPED ZNO; GRAIN-BOUNDARY; THIN-FILMS; PERFORMANCE AB ZnO is a high melting point, high charge carrier mobility semiconductor with potential as a thermoelectric material, but its high thermal conductivity kappa is the limiting factor for increasing the thermoelectric figure of merit ZT. Here, we demonstrate that doping ZnO with heavy elements can significantly enhance ZT. Indium doping leads to ultralow kappa similar to 3 W m(-1) K-1 and a high power factor alpha(2)sigma similar to 1.230 x 10(-3) W m(-1) K-2, yielding ZT(1000K) similar to 0.45 that is similar to 80% higher than non-nanostructured In-Zn-O alloys. Although Bi doping also yields a high Seebeck coefficient of alpha(300K) similar to 500 mu V K-1, Bi segregation, grain growth and defect complexing are unfavorable for increasing ZT. Thus, besides increased impurity scattering of phonons, the concurrence of nanostructuring and charge carrier concentration control is key to ZT enhancement. Our results open up a new means to realize high ZT thermoelectric nanomaterials based on ZnO. C1 [Jood, Priyanka; Mehta, Rutvik J.; Ramanath, Ganpati] Rensselaer Polytech Inst, Dept Mat Sci & Engn, Troy, NY 12180 USA. [Zhang, Yanliang; Borca-Tasciuc, Theo] Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, Troy, NY 12180 USA. [Jood, Priyanka; Dou, Shi Xue] Univ Wollongong, Inst Superconducting & Elect Mat, Wollongong, NSW 2519, Australia. [Singh, David J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Zhang, Yanliang] Boise State Univ, Dept Mech & Biomed Engn, Boise, ID 83725 USA. RP Ramanath, G (reprint author), Rensselaer Polytech Inst, Dept Mat Sci & Engn, 110 8th St, Troy, NY 12180 USA. EM Ramanath@rpi.edu RI Dou, Shi Xue/D-5179-2012; ZHANG, YANLIANG/I-5537-2014 OI Dou, Shi Xue/0000-0003-3824-7693; FU S3TEC an Energy Frontier Research Center; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0001299]; NSF [ECCS 1002282]; Mitsubishi holdings; ARC Linkage International [LX0881969]; ARC [DP0879714]; University of Wollongong FX We gratefully acknowledge funding from the S3TEC an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-SC0001299, NSF Award ECCS 1002282 and a grant from Mitsubishi holdings. In addition, GR and SXD acknowledge support from the ARC Linkage International LX0881969 grant. PJ was partially supported by a Discovery Grant from the ARC (DP0879714) and thanks Dr Germanas Peleckis and Prof. Xiaolin Wang for their guidance on experiments and discussions and the University of Wollongong for a PhD Scholarship. NR 30 TC 12 Z9 12 U1 7 U2 72 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2014 VL 4 IS 13 BP 6363 EP 6368 DI 10.1039/c3ra46813e PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 292VP UT WOS:000329931000001 ER PT J AU Martha, SK Nanda, J Zhou, H Idrobo, JC Dudney, NJ Pannala, S Dai, S Wang, JJ Braun, PV AF Martha, Surendra K. Nanda, Jagjit Zhou, Hui Idrobo, Juan C. Dudney, Nancy J. Pannala, Sreekanth Dai, Sheng Wang, Junjie Braun, Paul. V. TI Electrode architectures for high capacity multivalent conversion compounds: iron (II and III) fluoride SO RSC ADVANCES LA English DT Article ID LITHIUM-ION BATTERIES; HIGH-ENERGY; CARBON-FIBERS; NANOCOMPOSITES; STORAGE; FEF3; ELECTROCHEMISTRY AB We report novel electrode architectures for high capacity multivalent conversion compounds such as iron (II and III) fluoride. The material and electrode design approach addresses the intrinsically poor transport and diffusion kinetics associated with ionic solids such as iron fluorides and significantly improves their electrochemical and cycle life performance. A comparison is made between the performances of 3D electrode architecture versus the slurry coated fluoride electrodes. Detailed microstructural analysis and mechanistic scenarios are discussed that would enable development of practical high energy density conversion based electrodes for energy storage application. C1 [Martha, Surendra K.; Nanda, Jagjit; Zhou, Hui; Idrobo, Juan C.; Dudney, Nancy J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Nanda, Jagjit] Univ Tennessee, Dept Chem & Biochem Engn, Knoxville, TN 37996 USA. [Pannala, Sreekanth] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Wang, Junjie; Braun, Paul. V.] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. RP Nanda, J (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM nandaj@ornl.gov RI Zhou, Hui/B-9439-2014; Idrobo, Juan/H-4896-2015; Dudney, Nancy/I-6361-2016; Dai, Sheng/K-8411-2015 OI Zhou, Hui/0000-0001-8739-963X; Idrobo, Juan/0000-0001-7483-9034; Dudney, Nancy/0000-0001-7729-6178; Dai, Sheng/0000-0002-8046-3931 FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; Office of Basic Energy Sciences, DOE FX This research is supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy (SKM, HZ, SP, JN, SD, JCI, JW, and PVB). Electron microscopy work is supported by Oak Ridge National Laboratory's Shared Research Equipment (ShaRE) User Facility Program, which is funded by Office of Basic Energy Sciences, DOE (JCI). Raman spectroscopy work is supported by Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy. JN thanks Dr Ping Liu formerly of HRL laboratories and currently at Department Of Energy, Washington, DC for valuable technical discussion. NR 30 TC 13 Z9 13 U1 3 U2 59 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2014 VL 4 IS 13 BP 6730 EP 6737 DI 10.1039/c3ra47266c PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA 292VP UT WOS:000329931000054 ER PT J AU Joshi, AA Whitmer, JK Guzman, O Abbott, NL de Pablo, JJ AF Joshi, Abhijeet A. Whitmer, Jonathan K. Guzman, Orlando Abbott, Nicholas L. de Pablo, Juan J. TI Measuring liquid crystal elastic constants with free energy perturbations SO SOFT MATTER LA English DT Article ID GAY-BERNE FLUID; COMPUTER-SIMULATION; MOLECULAR-DYNAMICS; ANISOTROPIC SYSTEMS; ANGULAR-DEPENDENCE; PHASE-DIAGRAM; MODEL; TRANSITIONS; DROPLETS; NEMATICS AB A first principles method is proposed to calculate the Frank elastic constants of nematic liquid crystals. These include the constants corresponding to standard splay, twist and bend deformations, and an often-ignored surface-like contribution known as saddle-splay. The proposed approach is implemented on the widely studied Gay-Berne (3, 5, 2, 1) model [J. G. Gay and B. J. Berne, J. Chem. Phys., 1981, 74, 3316], and the effects of temperature and system size on the elastic constants are examined in the nematic phase. The results of simulations for splay, twist, and bend elastic constants are consistent with those from previous literature reports. The method is subsequently applied to the saddle-splay elastic constant k(24) which is found to exist at the limits of the Ericksen inequalities governing positive definite free energy. Finally, extensions of the method are discussed that present a new paradigm for in silico measurements of elastic constants. C1 [Joshi, Abhijeet A.; Whitmer, Jonathan K.; Abbott, Nicholas L.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. [Whitmer, Jonathan K.; de Pablo, Juan J.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60349 USA. [Guzman, Orlando] Univ Autonoma Metropolitana Iztapalapa, Dept Fis, Mexico City 09340, DF, Mexico. [de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. RP de Pablo, JJ (reprint author), Argonne Natl Lab, Div Mat Sci, Argonne, IL 60349 USA. EM depablo@uchicago.edu FU University of Wisconsin Materials Research Science and Engineering Center (UW-MRSEC) under National Science Foundation [DMR-1121288]; NHGRI training grant [T32HG002760]; UChicago Argonne, LLC [DE-AC02-06CH11357] FX This work was supported by the University of Wisconsin Materials Research Science and Engineering Center (UW-MRSEC) under National Science Foundation Grant no. DMR-1121288. JKW was partially supported by a NHGRI training grant to the Genomic Sciences Training Program, T32HG002760. JKW is supported by UChicago Argonne, LLC, under contract no. DE-AC02-06CH11357. The authors acknowledge the use of computational resources accessible through the University of Wisconsin Center for High Throughput Computing, the University of Chicago Midway cluster and the 320-node "Fusion" cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 81 TC 13 Z9 13 U1 3 U2 42 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2014 VL 10 IS 6 BP 882 EP 893 DI 10.1039/c3sm51919h PG 12 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA 292WL UT WOS:000329933300010 PM 24837037 ER PT J AU Ryals, R Kaiser, M Torn, MS Berhe, AA Silver, WL AF Ryals, Rebecca Kaiser, Michael Torn, Margaret S. Berhe, Asmeret Asefaw Silver, Whendee L. TI Impacts of organic matter amendments on carbon and nitrogen dynamics in grassland soils SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Density fractionation; Diffuse Reflectance Infrared Fourier; Transform spectroscopy; Carbon sequestration; Soil amendment; Grassland ecosystems ID MUNICIPAL SOLID-WASTE; NO-TILLAGE SYSTEMS; BIOSOLIDS APPLICATIONS; ECOSYSTEM RESPONSES; PHYSICAL-PROPERTIES; MANURE APPLICATION; REDUCED TILLAGE; SEWAGE SLUDGES; SIZE FRACTIONS; MANAGEMENT AB Organic matter amendments have been proposed as a means to enhance soil carbon (C) stocks on degraded soils. However, only few data exist on rates of soil C sequestration or the fate of added C in grassland soils, which are generally thought to have high C storage potential. We measured changes in the amount of C and nitrogen (N) in soils and in the composition of soil organic matter (SOM) following a single application of composted organic matter in two annual grasslands from different bioclimatic zones (coastal and inland valley). There was a significant increase in bulk soil organic C content at the valley grassland, and a similar but non-significant trend at the coastal grassland. Physical fractionation of soil three years after organic matter amendment revealed increases in C and N in the free- and occluded light fractions in both the valley and coastal grasslands. Amendments resulted in a greater relative increase in the N stored in light soil fractions compared to C, leading to lower C:N ratios. Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectroscopy showed an increase in the ratio of carboxyl and carbonyl functional groups to aliphatic methyl and methylene groups in the free- and occluded light fractions. These data show that the organic matter amendment was incorporated in the free light and occluded light fractions over three years. Our results indicate that a single application of compost to grassland soils can increase soil C and N storage in labile and physically protected pools over relatively short time periods and contribute to climate change mitigation. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Ryals, Rebecca; Silver, Whendee L.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. [Kaiser, Michael; Berhe, Asmeret Asefaw] Univ Calif, Sch Nat Sci, Atwater, CA 95301 USA. [Torn, Margaret S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Ryals, R (reprint author), Brown Univ, MacMillan Hall Box 1951, Providence, RI 02906 USA. EM rebecca_ryals@brown.edu RI Berhe, Asmeret Asefaw/D-4179-2011; Torn, Margaret/D-2305-2015 OI Berhe, Asmeret Asefaw/0000-0002-6986-7943; FU Mann Community Foundation; Rathmann Family Foundation; 11th Hour Project; Lia Rind; USDA; Kearney Foundation for Soil Science FX This research was supported by generous grants from the Mann Community Foundation, Rathmann Family Foundation, the 11th Hour Project, the Lia Rind, Conservation Innovation Grant from the USDA to Environmental Defense Fund, and the Kearney Foundation for Soil Science. D. Cusack and R.C. Porras provided guidance with soil fractionation methods. We thank J. Cosgrove, M. Almaraz, M. Beaton, W. Cea, L. Curtis-Whitchurch, C. Kyauk, L. Linott, A. McDowell, A. Mendoza, J. Treffkorn, Z. Statman-Weil, J. Wedgeworth, M. Williams, and M. Wong for assisting with field sample collection and/or laboratory analyses. Special thanks go to J. Wick and J. Creque for their invaluable contributions at the coastal grassland and to D. Flavell at the valley grassland. We also thank our partners in the Mann Carbon Project - N. Scolari, B. Berner, P. Hickey, D. Lewis, S. Larson, S. Carlsen, T. Estrada, C. Epifano, Mann Organic, and Mann Agricultural Land Trust. NR 94 TC 25 Z9 26 U1 11 U2 129 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD JAN PY 2014 VL 68 BP 52 EP 61 DI 10.1016/j.soilbio.2013.09.011 PG 10 WC Soil Science SC Agriculture GA 287IU UT WOS:000329536200008 ER PT J AU Sanchez-de Leon, Y Lugo-Perez, J Wise, DH Jastrow, JD Gonzalez-Meler, MA AF Sanchez-de Leon, Yaniria Lugo-Perez, Javier Wise, David H. Jastrow, Julie D. Gonzalez-Meler, Miquel A. TI Aggregate formation and carbon sequestration by earthworms in soil from a temperate forest exposed to elevated atmospheric CO2: A microcosm experiment SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Earthworm; Diplocardia; Lumbricus rubellus; Carbon sequestration; Aggregation; Stable isotopes ID ORGANIC-MATTER; FACE EXPERIMENT; MECHANISMS; STABILIZATION; DECOMPOSITION; FRACTIONS; DYNAMICS; NITROGEN; STORAGE; CASTS AB The role of soils in mitigating increases in atmospheric carbon dioxide (CO2)levels is uncertain, in part for the complex biotic and abiotic interactions determining soil carbon change. Earthworms, in particular, interact with the physical and chemical protection mechanisms of organic matter, major determinants of carbon storage capacity of soils. Studies of a Liquidambar styraciflua forest plantation located at the Oak Ridge National Laboratory (ORNL), which was exposed to elevated CO2 using free air CO2 enrichment (FACE), show that a key mechanism facilitating soil carbon gain was the protection from rapid decomposition afforded by soil aggregates. To evaluate the effects of site earthworms with different feeding behaviors on soil aggregate formation and the sources of organic matter stabilizing these aggregates, we conducted a 26-day laboratory incubation experiment using plant and soil materials with differential dual isotopic compositions obtained from different CO2 and N-15-labeling treatments at the ORNL-FACE site. We used crushed and sieved (<250 mu m) unlabeled soil (613C = 25.5%0; 815N = 5.1%) to create four treatments: (I) soil only; (II) soil and plant material; (III) soil, plant material, and the native, endogeic earthworm Diplocardia sp.; (IV) soil, plant material, and the European, epiendogeic earthworm Lumbricus rubellus. Added plant materials consisted of both sweetgum (L. styraciflua) leaf (813C = 34.2%0; 815N = 4755.4%,) and root (813C = 815N = 44.7%,) litter. Overall, earthworms increased the mass of newly formed soil macroaggregates >250 i.tm (p <0.001). Most of the carbon within macroaggregates was soil-derived. Leaf- and root-derived carbon was found only in the treatment with L rubellus. Hence, the source of carbon within macroaggregates paralleled earthworm feeding ecologies, with endogeic earthworms (Diplocardia sp.) feeding mostly on soil organic matter and epi-endogeic earthworms (L rubellus) feeding on both plant residues and soil organic matter. Our results suggest that earthworms at the ORNL-FACE site directly contribute to the formation of soil aggregates and, could be an important factor contributing to the soil stabilization of increased recent carbon inputs resulting from atmospheric CO2 enrichment at this site. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Sanchez-de Leon, Yaniria] Univ Puerto Rico Utuado, Dept Agr Technol, Utuado, PR 00641 USA. [Sanchez-de Leon, Yaniria; Lugo-Perez, Javier] Univ Puerto Rico Utuado, Dept Nat Sci, Utuado, PR 00641 USA. [Sanchez-de Leon, Yaniria; Wise, David H.; Gonzalez-Meler, Miquel A.] Univ Illinois, Dept Biol Sci, Chicago, IL 60607 USA. [Wise, David H.] Univ Illinois, Chicago Sch Publ Hlth West, Inst Environm Sci & Policy, Chicago, IL 60612 USA. [Jastrow, Julie D.] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA. RP Sanchez-de Leon, Y (reprint author), Univ Puerto Rico Utuado, Dept Agr Technol, POB 2500, Utuado, PR 00641 USA. EM yaniria.sanchez@upr.edu OI Gonzalez-Meler, Miquel/0000-0001-5388-7969 FU National Science Foundation [DEB-0919276]; University of Illinois at Chicago; University of Puerto Rico at Utuado FX This work was funded in part by the National Science Foundation DEB-0919276, the University of Illinois at Chicago, and the University of Puerto Rico at Utuado. In addition, this work was supported by the United States Department of Energy (USDOE), Office of Science, Office of Biological and Environmental Research under contract DE-ACO2-06CH11357 to Argonne National Laboratory. We thank Jessica Rucks and Christopher Baugher for help in both the field and laboratory. We are grateful to Richard Norby and Joanne Childs for logistical support at the ORNL-FACE site, which was also supported by the USDOE, Office of Science, Office of Biological and Environmental Research. NR 34 TC 4 Z9 4 U1 10 U2 86 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD JAN PY 2014 VL 68 BP 223 EP 230 DI 10.1016/j.soilbio.2013.09.023 PG 8 WC Soil Science SC Agriculture GA 287IU UT WOS:000329536200027 ER PT J AU Cheng, L Yin, CR Mehmood, F Liu, B Greeley, J Lee, S Lee, B Seifert, S Winans, RE Teschner, D Schlogl, R Vajda, S Curtiss, LA AF Cheng, Lei Yin, Chunrong Mehmood, Faisal Liu, Bin Greeley, Jeffrey Lee, Sungsik Lee, Byeongdu Seifert, Soenke Winans, Randall E. Teschner, Detre Schloegl, Robert Vajda, Stefan Curtiss, Larry A. TI Reaction Mechanism for Direct Propylene Epoxidation by Alumina-Supported Silver Aggregates: The Role of the Particle/Support Interface SO ACS CATALYSIS LA English DT Article DE propylene epoxidation; silver aggregates; density functional theory; grazing incidence X-ray scattering; assembly of size-selected clusters; temperature programmed reaction; X-ray absorption; interface ID INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; GAS SHIFT REACTION; WAVE BASIS-SET; ETHYLENE EPOXIDATION; AU NANOPARTICLES; CO OXIDATION; PROPENE EPOXIDATION; SURFACE SCIENCE; IN-SITU AB Subnanometer Ag aggregates on alumina supports have been found to be active toward direct propylene epoxidation to propylene oxide by molecular oxygen at low temperatures, with a negligible amount of carbon dioxide formation (Science 2010, 328, 224,). In this work, we computationally and experimentally investigate the origin of the high reactivity of the subnanometer Ag aggregates. Computationally, we study O-2 dissociation and propylene epoxidation on unsupported Ago and Ag2O clusters, as well as alumina-supported Ago. The O-2 dissociation and propylene epwddation apparent barriers at the interface between the Ag aggregate and the alumina support are calculated to be 0.2 and 0.2-0.4 eV, respectively. These barriers are somewhat lower than those on sites away from the interface. The mechanism at the interface is similar to what was previously found for the silver trimer on alumina and can account for the high activity observed for the direct oxidation of propylene on the Ag aggregates. The barriers for oxygen dissociation on these model systems both at the interface and on the surfaces are small compared to crystalline surfaces, indicating that availability of oxygen will not be a rate limiting step for the aggregates, as in the case of the crystalline surfaces. Experimentally, we investigate Ultrananocrystalline Diamond (UNCD)-supported silver aggregates under reactive conditions of propylene partial oxidation. The UNCD-supported Ag clusters are found to be not measurably active toward propylene oxidation, in contrast to the alumina supported Ag clusters. This suggests that the lack of metal-oxide interfacial sites of the Ag-UNCD catalyst limits the epoxidation catalytic activity. This combined computational and experimental study shows the importance of the metal-oxide interface as well as the noncrystalline nature of the alumina-supported subnanometer Ag aggregate catalysts for propylene epoxidation. C1 [Cheng, Lei; Yin, Chunrong; Vajda, Stefan; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Liu, Bin; Greeley, Jeffrey; Vajda, Stefan; Curtiss, Larry A.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Lee, Sungsik; Lee, Byeongdu; Seifert, Soenke; Winans, Randall E.] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. [Mehmood, Faisal] Air Force Res Lab, Mat & Mfg Directorate, Wright Patterson AFB, OH 45433 USA. [Greeley, Jeffrey] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA. [Teschner, Detre; Schloegl, Robert] Fritz Haber Inst, Abt Inorgan Chem, D-14915 Berlin, Germany. [Vajda, Stefan] Yale Univ, Dept Chem & Environm Engn, New Haven, CT 06520 USA. RP Curtiss, LA (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM curtiss@anl.gov RI Yin, Chunrong/F-8802-2012; OI Lee, Byeongdu/0000-0003-2514-8805 FU U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory; U.S. DOE [DE-AC02-06CH11357]; DOE Early Career Award from the Office of Science, Office of Basic Energy Sciences, Chemical Sciences Division FX This work was supported by BES-Materials Sciences and use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. J.G. acknowledges a DOE Early Career Award from the Office of Science, Office of Basic Energy Sciences, Chemical Sciences Division. The authors acknowledge the use of Argonne Advanced Photon Source (the I2-ID-B beamline) and Michael Havecker for providing some reference Al K-edge spectra. The computational work was performed using facilities of the Center for Nanoscale Materials and Laboratory Computing Resource Center at Argonne, and EMSL located at Pacific Northwest National Laboratory. NR 51 TC 21 Z9 21 U1 13 U2 133 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2014 VL 4 IS 1 BP 32 EP 39 DI 10.1021/cs4009368 PG 8 WC Chemistry, Physical SC Chemistry GA 286ME UT WOS:000329472600006 ER PT J AU Fang, M Engelhard, MH Zhu, ZH Helm, ML Roberts, JAS AF Fang, Ming Engelhard, Mark H. Zhu, Zihua Helm, Monte L. Roberts, John A. S. TI Electrodeposition from Acidic Solutions of Nickel Bis(benzenedithiolate) Produces a Hydrogen-Evolving Ni-S Film on Glassy Carbon SO ACS CATALYSIS LA English DT Article DE hydrogen; electrocatalysis; electrodeposition; nickel thiolate; electrode modification ID ACTIVE-SITE; METAL-COMPLEXES; HETEROGENEOUS CATALYSIS; DITHIOLENE COMPLEX; MOLECULAR-SYSTEMS; IRON HYDROGENASES; FUNCTIONAL-MODEL; EVOLUTION; REDUCTION; LIGANDS AB Films electrodeposited onto glassy carbon electrodes from acidic acetonitrile solutions of [Bu4N][Ni(bdt)(2)] (bdt = 1,2-benzenedithiolate) are active toward electrocatalytic hydrogen production at potentials 0.2-0.4 V positive of untreated electrodes. This activity is preserved when the electrode is rinsed and transferred to a fresh acid solution. X-ray photoelectron spectra indicate that the deposited material contains Ni and S, and time-of-flight secondary ion mass spectrometry shows that electro-deposition decomposes the Ni(bdt)(2) assembly. Correlations between voltammetric and spectroscopic results indicate that the deposited material is active, i.e., that catalysis is heterogeneous rather than homogeneous. Control experiments establish that obtaining the observed catalytic response requires both Ni and the 1,2-benzenedithiolate ligand to be present during deposition. C1 [Fang, Ming; Helm, Monte L.; Roberts, John A. S.] Pacific NW Natl Lab, Div Phys Sci, Ctr Mol Electrocatalysis, Richland, WA 99352 USA. [Engelhard, Mark H.; Zhu, Zihua] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Roberts, JAS (reprint author), Pacific NW Natl Lab, Div Phys Sci, Ctr Mol Electrocatalysis, POB 999,K2-57, Richland, WA 99352 USA. EM john.roberts@pnnl.gov RI Zhu, Zihua/K-7652-2012; OI Engelhard, Mark/0000-0002-5543-0812 FU Center for Molecular Electrocatalysis, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Department of Energy's Office of Biological and Environmental Research FX This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. JA.S.R thanks Dr. Tianbiao Liu for determination of the unit cell for a single-crystal sample of [Bu4N][Ni(bdt)2]. NR 51 TC 23 Z9 23 U1 1 U2 61 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2014 VL 4 IS 1 BP 90 EP 98 DI 10.1021/cs400675u PG 9 WC Chemistry, Physical SC Chemistry GA 286ME UT WOS:000329472600014 ER PT J AU Mistry, H Behafarid, F Zhou, E Ono, LK Zhang, L Cuenya, BR AF Mistry, H. Behafarid, F. Zhou, E. Ono, L. K. Zhang, L. Cuenya, B. Roldan TI Shape-Dependent Catalytic Oxidation of 2-Butanol over Pt Nanoparticles Supported on gamma-Al2O3 SO ACS CATALYSIS LA English DT Article DE butanol oxidation; butanone; CO2; Pt nanoparticle; Al2O3; EXAFS; shape control; size effects ID VOLATILE ORGANIC-COMPOUNDS; RAY-ABSORPTION SPECTROSCOPY; PT/AL2O3 CATALYSTS; IN-SITU; STRUCTURE-SENSITIVITY; PARTICLE-SIZE; CO OXIDATION; MICELLE ENCAPSULATION; MEOH DECOMPOSITION; PROPANE OXIDATION AB This study illustrates the effect of nanoparticle (NP) shape on the reactivity of size-selected Pt/gamma-Al2O3 nanocatalysts for 2-butanol oxidation. Nanoparticles similar in size [transmission electron microscopy (TEM) diameter of 1 nm] but with different shapes were prepared via encapsulation in inverse micelles. The NP shape was resolved by combining information extracted from extended X-ray absorption fine structure spectroscopy (EXAFS) data, TEM, and modeling. A correlation was observed between the average first nearest neighbor coordination number of atoms at the NP surface and their catalytic activity. In particular, the NPs with the largest number of weakly coordinated surface atoms (i.e., edges and corners) were found to be the least active for the total oxidation of 2-butanol. This result highlights that not only size but also shape control must be achieved to tailor the, catalytic properties of nanoscale materials. C1 [Mistry, H.; Behafarid, F.; Zhou, E.; Ono, L. K.; Cuenya, B. Roldan] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA. [Zhang, L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Cuenya, B. Roldan] Ruhr Univ Bochum, Dept Phys, D-44780 Bochum, Germany. RP Cuenya, BR (reprint author), Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA. EM beatriz.roldan@rub.de RI Zhang, Lihua/F-4502-2014; Roldan Cuenya, Beatriz/L-1874-2016; OI Roldan Cuenya, Beatriz/0000-0002-8025-307X; Mistry, Hemma/0000-0002-6065-3340 FU National Science Foundation [NSF CHE-1213182]; DOE-BES [DE-AC02-98CH10886]; Cluster of Excellence RESOLV at Ruhr-University Bochum [DFG. EXC-1069] FX We acknowledge Simon Mostafa and Kristof Paredis for their assistance with the acquisition of some of the reactivity data and Estephania Lira for discussions during the data analysis. This work has been made possible thanks to the financial support from the National Science Foundation (NSF CHE-1213182). Support to beamline X18B at NSLS-BNL, where the EXAFS experiments were conducted, was provided by the U.S. Department of Energy's Synchrotron Catalysis Consortium (DE-FG02-05ER15688) and DOE-BES (DE-AC02-98CH10866). TEM measurements were taken at the Center for Functional Nanomaterials at Brookhaven National Laboratory, which is supported by DOE-BES, under Contract DE-AC02-98CH10886. Partial financial support by the Cluster of Excellence RESOLV (DFG. EXC-1069) at Ruhr-University Bochum is also acknowledged. NR 61 TC 9 Z9 10 U1 11 U2 62 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2014 VL 4 IS 1 BP 109 EP 115 DI 10.1021/cs400888n PG 7 WC Chemistry, Physical SC Chemistry GA 286ME UT WOS:000329472600016 ER PT J AU Chen, ST Ho, MH Bullock, RM DuBois, DL Dupuis, M Rousseau, R Raugei, S AF Chen, Shentan Ho, Ming-Hsun Bullock, R. Morris DuBois, Daniel L. Dupuis, Michel Rousseau, Roger Raugei, Simone TI Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H-2 Production and Oxidation SO ACS CATALYSIS LA English DT Article DE molecular electrocatalysis; thermodynamics; Ni complexes; computational chemistry; hydrogen oxidation and production; catalyst optimization ID ELECTRON-TRANSFER MECHANISMS; TRANSITION-METAL HYDRIDES; AB-INITIO CALCULATIONS; ACTIVE-SITE; HYDROGEN-PRODUCTION; MOLECULAR ELECTROCATALYSTS; FUNCTIONAL MODELS; OXYGEN REDUCTION; PROTON REDUCTION; CATALYTIC RATES AB A general strategy is reported for the computational exploration of catalytic pathways of molecular catalysts. Our results are based on a set of linear free energy relationships derived from extensive electronic structure calculations that permit predicting the thermodynamics of intermediates, with accuracy comparable to experimental data. The approach is exemplified with the catalytic oxidation and production of H-2 by [Ni(diphosphine)(2)](2+) electrocatalysts with pendant amines incorporated in the second coordination sphere of the metal center. The analysis focuses upon prediction of thermodynamic properties including reduction potentials, hydride donor abilities, and pK(a) values of both the protonated Ni center and the pendant amine. It is shown that all of these chemical properties can be estimated from the knowledge of only the two redox potentials for the Ni(II)/Ni(I) and Ni(O/Ni(0) couples of the nonprotonated complex, and the pK(a) of the parent primary aminium ion. These three quantities are easily accessible either experimentally or theoretically. The proposed correlations reveal intimate details about the nature of the catalytic mechanism and its dependence on chemical structure and thermodynamic conditions such as applied external voltage and species concentration. This computational methodology is applied to the exploration of possible catalytic pathways, identifying low and high-energy intermediates and, consequently, possibly avoiding bottlenecks associated with undesirable intermediates in the catalytic reactions. We discuss how to optimize some of the critical reaction steps to favor catalytically more efficient intermediates. The results of this study highlight the substantial interplay between the various parameters characterizing the catalytic activity, and form the basis needed to optimize the performance of this class of catalysts. C1 [Chen, Shentan; Ho, Ming-Hsun; Bullock, R. Morris; DuBois, Daniel L.; Dupuis, Michel; Rousseau, Roger; Raugei, Simone] Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Richland, WA 99352 USA. RP Rousseau, R (reprint author), Pacific NW Natl Lab, Ctr Mol Electrocatalysis, POB 999,K1-83, Richland, WA 99352 USA. EM roger.rousseau@pnnl.gov; simone.raugei@pnnl.gov RI Rousseau, Roger/C-3703-2014; Bullock, R. Morris/L-6802-2016 OI Bullock, R. Morris/0000-0001-6306-4851 FU Center for Molecular Electrocatalysis, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences FX We thank Dr. Aaron Appel, Dr. Eric Wiedner, and Dr. Monte Helm for stimulating discussions. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Computational resources were provided at W. R. Wiley Environmental Molecular Science Laboratory at Pacific North-west National Laboratory) and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.. NR 63 TC 30 Z9 30 U1 3 U2 48 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2014 VL 4 IS 1 BP 229 EP 242 DI 10.1021/cs401104w PG 14 WC Chemistry, Physical SC Chemistry GA 286ME UT WOS:000329472600029 ER PT J AU Frandsen, BA Yang, XH Billinge, SJL AF Frandsen, Benjamin A. Yang, Xiaohao Billinge, Simon J. L. TI Magnetic pair distribution function analysis of local magnetic correlations SO ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTIVITY; NEUTRON POLARIZATION ANALYSIS; PHASE-SEPARATION; COLOSSAL MAGNETORESISTANCE; RELAXOR FERROELECTRICS; SCATTERING; NANOSCALE; INSULATOR; ORDER; STATE AB The analytical form of the magnetic pair distribution function (mPDF) is derived for the first time by computing the Fourier transform of the neutron scattering cross section from an arbitrary collection of magnetic moments. Similar to the atomic pair distribution function applied to the study of atomic structure, the mPDF reveals both short-range and long-range magnetic correlations directly in real space. This function is experimentally accessible and yields magnetic correlations even when they are only short-range ordered. The mPDF is evaluated for various example cases to build an intuitive understanding of how different patterns of magnetic correlations will appear in the mPDF. (C) 2014 International Union of Crystallography C1 [Frandsen, Benjamin A.] Columbia Univ, Dept Phys, New York, NY 10027 USA. [Yang, Xiaohao; Billinge, Simon J. L.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Billinge, Simon J. L.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Billinge, SJL (reprint author), Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. EM sb2896@columbia.edu RI Yang, Xiaohao/H-3977-2013; OI Yang, Xiaohao/0000-0001-6136-3575; Frandsen, Benjamin/0000-0002-4047-9453 FU US National Science Foundation Partnership in International Research and Education initiative (PIRE) [PIRE: OISE-0968226]; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This work was supported by the US National Science Foundation Partnership in International Research and Education initiative (PIRE) via grant No. PIRE: OISE-0968226 and the US Department of Energy, Office of Basic Energy Sciences, under contract No. DE-AC02-98CH10886. NR 46 TC 5 Z9 5 U1 1 U2 16 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0108-7673 EI 1600-5724 J9 ACTA CRYSTALLOGR A JI Acta Crystallogr. Sect. A PD JAN PY 2014 VL 70 BP 3 EP 11 DI 10.1107/S2053273313033081 PN 1 PG 9 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 279CX UT WOS:000328938500002 PM 24419166 ER PT J AU Simmons, CW Claypool, JT Marshall, MN Jabusch, LK Reddy, AP Simmons, BA Singer, SW Stapleton, JJ VanderGheynst, JS AF Simmons, Christopher W. Claypool, Joshua T. Marshall, Megan N. Jabusch, Lauren K. Reddy, Amitha P. Simmons, Blake A. Singer, Steven W. Stapleton, James J. VanderGheynst, Jean S. TI Characterization of bacterial communities in solarized soil amended with lignocellulosic organic matter SO APPLIED SOIL ECOLOGY LA English DT Article DE Microbial communities; Soil disinfestation; Soil fumigation alternative; Solarization; Organic soil amendment ID RALSTONIA-SOLANACEARUM BIOVAR-2; SWITCHGRASS; POPULATIONS; ENRICHMENT; ARB AB Solarization can provide thermal inactivation of weed seeds and phytopathogens through passive solar heating of moist soil covered with clear plastic tarp. Microbial respiration in soils, especially those with increasing levels of organic matter, can augment solarization to produce soil temperatures higher than those achieved by solar heating alone. Currently, it is unclear how solarization affects microbial community structure in soils amended with organic matter to promote microbial activity. In this study, a field trial was conducted in the San Joaquin Valley of California to solarize an irrigated, agricultural field soil which was either amended with mature green waste compost destabilized with wheat bran, or not amended. Following 22 days of treatment during July-August 2011, soil from three depth increments (0-5.8, 5.8-11.6, and 11.6-17.4 cm) was subjected to 16S ribosomal RNA gene sequencing to characterize Microbial communities. The sequencing data obtained revealed similar microbial species richness and evenness in both solarized amended and non-amended soil. However, the taxonomic composition of communities differed by treatment. Furthermore, community structure within each treatment changed. with soil depth, indicating potential enrichment of thermophilic bacteria in layers that experienced greatest heating, as well as changes related to alterations in the soil atmosphere. Certain bacteria detected in solarized, compost-amended soil may be relevant to agriculture and plant biomass deconstruction processes. (C) 2013 Elsevier B.V. All rights reserved. C1 [Simmons, Christopher W.; Claypool, Joshua T.; Jabusch, Lauren K.; Reddy, Amitha P.; VanderGheynst, Jean S.] Univ Calif Davis, Dept Biol & Agr Engn, Davis, CA 95616 USA. [Simmons, Christopher W.; Reddy, Amitha P.; Simmons, Blake A.; Singer, Steven W.; VanderGheynst, Jean S.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Marshall, Megan N.] Penn State Univ, Dept Agr & Biol Engn, University Pk, PA 16802 USA. [Simmons, Blake A.] Sandia Natl Labs, Biomass Sci & Convers Technol Dept, Livermore, CA 94551 USA. [Singer, Steven W.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Stapleton, James J.] Univ Calif, Kearney Agr Res & Extens Ctr, Statewide Integrated Pest Management Program, Parlier, CA 93648 USA. RP VanderGheynst, JS (reprint author), Univ Calif Davis, Dept Biol & Agr Engn, Davis, CA 95616 USA. EM cwsimmons@ucdavis.edu; jtclaypo@iastate.edu; mnm11@psu.edu; lkjabusch@ucdavis.edu; apreddy@ucdavis.edu; basimmons@lbl.gov; swsinger@lbl.gov; jjstapleton@ucanr.edu; jsvander@ucdavis.edu OI Stapleton, James/0000-0002-3571-1115; Claypool, Joshua/0000-0002-7399-2149; Simmons, Blake/0000-0002-1332-1810 FU United States-Israel Binational Agricultural Research and Development Fund [US-4266-09 R]; UC Laboratory Fees Research Program [12-LR-237496]; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors thank Dr. Ruth Dahlquist and Fresno Pacific University students Stacy Betts, Katie Hernandez, and Naomi Bogonko, for assistance with the solarization field experiments and Dr. Michael Raviv at Newe Ya'ar Research Center at the Agricultural Research Organization of Israel, for discussions related to field experiments. This work was funded by the United States-Israel Binational Agricultural Research and Development Fund #US-4266-09 R and the UC Laboratory Fees Research Program #12-LR-237496, and was performed as part of the DOE Joint BioEnergy Institute (http://www.jbei.org) supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U.S. Department of Energy. The financial sponsors of this work had no role in study design; in the collection, analysis and interpretation of data; in the writing of the article; and in the decision to submit the article for publication. 16S rRNA gene sequencing was conducted by the Joint Genome Institute, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 27 TC 15 Z9 15 U1 3 U2 44 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0929-1393 EI 1873-0272 J9 APPL SOIL ECOL JI Appl. Soil Ecol. PD JAN PY 2014 VL 73 BP 97 EP 104 DI 10.1016/j.apsoil.2013.08.014 PG 8 WC Soil Science SC Agriculture GA 285SO UT WOS:000329415500013 ER PT J AU Chen, T John, H Xu, J Lu, QH Hawk, J Liu, XB AF Chen, Ting John, Hendrik Xu, Jing Lu, Qiuhong Hawk, Jeffrey Liu, Xingbo TI Influence of surface modifications on pitting corrosion behavior of nickel-base alloy 718. Part 2: Effect of aging treatment SO CORROSION SCIENCE LA English DT Article DE Superalloys; TEM; XPS; EIS; Polarization; Pitting corrosion ID RESIDUAL-STRESS RELAXATION; STANDARD HEAT-TREATMENT; POINT-DEFECT MODEL; PASSIVE FILMS; ELECTROCHEMICAL IMPEDANCE; STAINLESS-STEELS; MECHANICAL-PROPERTIES; CHLORIDE SOLUTION; PRIMARY WATER; INCONEL-718 AB A two-step aging treatment is applied to nickel-base alloy 718 that has been previously surface-treated by mill finishing (MF) and machine hammer peening (MHP). As a result, a Cr-enriched oxide layer is formed along with a nano-precipitates layer that consists of high precipitate fractions of gamma'/gamma '' on the top surface. Surface hardness increases after aging and the compressive residual stress is almost relaxed. The synergistic effects of MHP and aging on pitting corrosion behavior are studied. The results show that the corrosion resistance of the MHP specimens decreases after aging, although the corrosion resistance is still higher than the MF condition. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Chen, Ting; Hawk, Jeffrey; Liu, Xingbo] Natl Energy Technol Lab, Albany, OR 97321 USA. [Chen, Ting; Liu, Xingbo] W Virginia Univ, Dept Mech & Aerosp Engn, Morgantown, WV 26506 USA. [John, Hendrik; Xu, Jing] Baker Hughes Inc, D-29221 Celle, Germany. [Lu, Qiuhong] Chinese Acad Sci, Inst Met Res, Shenyang 110015, Peoples R China. RP Liu, XB (reprint author), W Virginia Univ, Dept Mech & Aerosp Engn, Morgantown, WV 26506 USA. EM xingbo.liu@mail.wvu.edu FU National Energy Technology Laboratory under the RES [DE-FE000400] FX This technical effort was performed in support of the National Energy Technology Laboratory's ongoing research in materials for ultra-deep drilling under the RES contract DE-FE000400. We acknowledge use of the WVU Shared Research Facilities. Thanks to Dr. Lei Lu and Mr. Jingsheng Bai at the Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China for the help on TEM imaging. NR 55 TC 7 Z9 7 U1 5 U2 37 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0010-938X EI 1879-0496 J9 CORROS SCI JI Corrosion Sci. PD JAN PY 2014 VL 78 BP 151 EP 161 DI 10.1016/j.corsci.2013.09.010 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 285UQ UT WOS:000329420900017 ER PT J AU Godinho, JRA Putnis, CV Piazolo, S AF Godinho, Jose R. A. Putnis, Christine V. Piazolo, Sandra TI Direct Observations of the Dissolution of Fluorite Surfaces with Different Orientations SO CRYSTAL GROWTH & DESIGN LA English DT Article ID SILICATE MINERALS; CRYSTAL-GROWTH; RATES; KINETICS; CALCITE; MODEL; FIELD; STABILITY; CHEMISTRY; MECHANISM AB Atomic force microscopy has been used to observe the surface dynamics during dissolution of polished fluorite surfaces with different orientations. These surfaces, with an initially high density of atomic scale defects, showed fast changes during the first seconds in contact with a solution. Different types of structures developed on each surface, depending on its initial orientation and solution composition. These structures dissolved slower than the main surface persisting for at least 67.5 days of continuous dissolution. A new interpretation of traditional kinetic and thermodynamic models of dissolution applied to surfaces with a high density of steps is proposed to explain the observations. The new model includes the following: (a) fast initial dissolution at defect sites, (b) formation of a fluid boundary layer at the mineral solution interface enriched in the dissolving ions, and (c) precipitation of more stable fluorite structures nucleated at surface defects. This model highlights the importance of considering surface defects and crystal orientation for advancing our understanding of processes happening at the mineral solution interface and for developing more accurate kinetic dissolution and crystal growth models essential in Earth and material sciences. C1 [Godinho, Jose R. A.; Piazolo, Sandra] Stockholm Univ, Dept Geol Sci, S-11418 Stockholm, Sweden. [Godinho, Jose R. A.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Putnis, Christine V.] Univ Munster, Inst Mineral, D-48149 Munster, Germany. [Piazolo, Sandra] Macquarie Univ, Dept Earth & Planetary Sci, ARC Ctr Excellence Core Crust Fluid Syst, N Ryde, NSW 2109, Australia. RP Godinho, JRA (reprint author), 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM godinhojra@ornl.gov OI Piazolo, Sandra/0000-0001-7723-8170; Putnis, Christine Veta/0000-0002-9551-659X FU EU Initial Training Network Delta-Min (Mechanisms of Mineral Replacement Reactions) [PITN-GA-2008-215360]; Swedish Nuclear Fuel and Waste Management Company; Knut och Alice Wallenberg stiftelse; Australian Research Council [DP120102060, FT1101100070] FX This work has been financially supported by the EU Initial Training Network Delta-Min (Mechanisms of Mineral Replacement Reactions) Grant PITN-GA-2008-215360 and the Swedish Nuclear Fuel and Waste Management Company (S.K.B.). The Knut och Alice Wallenberg stiftelse is acknowledged for funding the ESEM setup. S.P. acknowledges the financial support by the Australian Research Council through DP120102060 and FT1101100070. This is contribution 376 from the ARC Centre of Excellence for Core to Crust Fluid Systems (http://www.ccfs.mq.edu.au) and 919 in the GEMOC Key Centre (http://www.gemoc.mq.edu.au). NR 49 TC 4 Z9 4 U1 2 U2 19 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD JAN PY 2014 VL 14 IS 1 BP 69 EP 77 DI 10.1021/cg401119p PG 9 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA 284RC UT WOS:000329337000011 ER PT J AU Redshaw, C Rowe, O Elsegood, MRJ Horsburg, L Teat, SJ AF Redshaw, Carl Rowe, Oliver Elsegood, Mark R. J. Horsburg, Lynne Teat, Simon J. TI Pillared Two-Dimensional Metal-Organic Frameworks Based on a Lower-Rim Acid Appended Calix[4]arene SO CRYSTAL GROWTH & DESIGN LA English DT Article ID COORDINATION CAGE; CRYSTALLOGRAPHY; TEMPERATURE; CATIONS; CLUSTER; LIGAND; WATER AB Solvothermal reactions of the lower-rim functionalized diacid calix[4]arene 25,27-bis(methoxycarboxylic, acid)-26,28-dihydroxy-4-tert-butylcalix-[4]arene, (LH2) with Zn(NO3)(2)center dot 6H(2)O and the dipyridyl ligands 4,4'-bipyridyl (4,4'-bipy), 12-di(4-pyridyl)ethylene (DPE), or 4,4'-azopyridyl (4,4'-azopy) afforded a series of two-dimensional structures of the formulas {[Zn(4,4'-bipy)(L)].21/4DEF)(n), (1), {[Zn-2(L)(DPE)]center dot DEF}(n) (2), and {[Zn(OH2)(2)(L)(4,4'-azopy)]center dot DEF}(n) (3) (DEF = diethylformamide). C1 [Redshaw, Carl] Univ Hull, Dept Chem, Kingston Upon Hull HU6 7RX, N Humberside, England. [Rowe, Oliver] Univ E Anglia, Sch Chem, Energy Mat Lab, Norwich NR4 7TJ, Norfolk, England. [Elsegood, Mark R. J.; Horsburg, Lynne] Univ Loughborough, Dept Chem, Loughborough LE11 3TU, Leics, England. [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Redshaw, C (reprint author), Univ Hull, Dept Chem, Kingston Upon Hull HU6 7RX, N Humberside, England. EM c.redshaw@hull.ac.uk RI Redshaw, Carl/C-5644-2009 OI Redshaw, Carl/0000-0002-2090-1688 FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank the UK National Crystallography Service at Southampton University for collecting the diffraction data for compound 2. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 32 TC 6 Z9 6 U1 0 U2 22 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD JAN PY 2014 VL 14 IS 1 BP 270 EP 277 DI 10.1021/cg4014703 PG 8 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA 284RC UT WOS:000329337000035 ER PT J AU Guzman-Blas, R Suazo-Davila, D Velez, CA Daza, CE Stacchiola, DJ Sasaki, K Senanayake, SD Johnston-Peck, AC Molina, R Cabrera, CR AF Guzman-Blas, Rolando Suazo-Davila, Damaris Velez, Carlos A. Daza, Carlos Enrique Stacchiola, Dario J. Sasaki, Kotaro Senanayake, Sanjaya D. Johnston-Peck, Aaron C. Molina, Rafael Cabrera, Carlos R. TI EDTA-Ce(III) Modified Pt Vulcan XC-72 Catalyst Synthesis for Methanol Oxidation in Acid Solution SO ELECTROCATALYSIS LA English DT Article DE Ce-Pt/C catalyst; Direct methanol fuel cell; Methanol oxidation; Impregnation; EDTA; Platinum on carbon ID FUEL-CELL; EDTA INTERACTION; ANODE CATALYST; CO OXIDATION; ELECTROCATALYSTS; ELECTROOXIDATION; CERIA; NANOPARTICLES; ELECTRODES; REDUCTION AB Cerium modified Pt nanoparticles catalysts have been prepared using Ce(III)-ethylenediaminetetraacetic acid (EDTA) chemistry with an impregnation method of 20 % Pt/Carbon Vulcan XC-72. EDTA was used as a chelating agent to form a Ce+3 complex to achieve good dispersion of ceria on Pt/C, as shown by high-resolution transmission electron microscopy. X-ray absorption and X-ray photoelectron spectroscopies showed the presence of Ce+3. Different Ce to Pt atomic ratios have been examined to optimize the catalyst material for methanol oxidation. Half-cell and direct methanol fuel cell studies were done. The electrochemical result demonstrated a higher fuel cell activity for the Ce(III)-EDTA modified 20 % Pt/Carbon Vulcan XC-72 anode material. This was observed in half-cell, with lower onset potentials, and direct methanol fuel cell conditions, with higher power densities while maintaining similar Pt loading. C1 [Guzman-Blas, Rolando; Suazo-Davila, Damaris; Velez, Carlos A.; Cabrera, Carlos R.] Univ Puerto Rico, NASA URC, CANM, San Juan, PR 00931 USA. [Guzman-Blas, Rolando; Suazo-Davila, Damaris; Velez, Carlos A.; Cabrera, Carlos R.] Univ Puerto Rico, Dept Chem & Phys, San Juan, PR 00931 USA. [Daza, Carlos Enrique; Molina, Rafael] Univ Nacl Colombia, Dept Quim, Bogota, DC, Colombia. [Stacchiola, Dario J.; Sasaki, Kotaro; Senanayake, Sanjaya D.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Johnston-Peck, Aaron C.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Cabrera, CR (reprint author), Univ Puerto Rico, NASA URC, CANM, Rio Piedras Campus,POB 23346, San Juan, PR 00931 USA. EM carlos.cabrera2@upr.edu RI Stacchiola, Dario/B-1918-2009; Senanayake, Sanjaya/D-4769-2009; OI Stacchiola, Dario/0000-0001-5494-3205; Senanayake, Sanjaya/0000-0003-3991-4232; Cabrera, Carlos/0000-0002-3342-8666 FU NASA-URC [NNX10AQ17A]; NSF NSEC Center for Hierarchical Manufacturing [CHM-CMMI-0531171]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX The authors acknowledge the use of facilities in the Materials Characterization Center of the University of Puerto Rico, especially to Dr. Esteban Rosim Fachini. This work had financial support of NASA-URC Grant No. NNX10AQ17A. The NSF NSEC Center for Hierarchical Manufacturing Grant No. CHM-CMMI-0531171 is gratefully acknowledged. CRC acknowledges the DOE-Brookhaven National Laboratory Visiting Faculty Program. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. NR 39 TC 3 Z9 3 U1 4 U2 43 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1868-2529 EI 1868-5994 J9 ELECTROCATALYSIS-US JI Electrocatalysis PD JAN PY 2014 VL 5 IS 1 BP 50 EP 61 DI 10.1007/s12678-013-0152-3 PG 12 WC Chemistry, Physical; Electrochemistry SC Chemistry; Electrochemistry GA 291KS UT WOS:000329828200007 ER PT J AU Wang, HL Macomber, C Christ, J Bender, G Pivovar, B Dinh, HN AF Wang, Heli Macomber, Clay Christ, Jason Bender, Guido Pivovar, Bryan Dinh, Huyen N. TI Evaluating the Influence of PEMFC System Contaminants on the Performance of Pt Catalyst via Cyclic Voltammetry SO ELECTROCATALYSIS LA English DT Article DE PEMFC; Systemcontaminants; CV; Pt catalyst ID FUEL-CELLS; DEGRADATION; PT(111); ENERGY; SULFUR AB Using cyclic voltammetry as a quick ex situ screening tool, the impact of the extracted solution and the individual leachable constituents from prospective balance of plant component materials on the performance and recoverability of the platinum catalyst were evaluated. Taking an extract from Zytel HTN51G35HSLR (polyphthalamide) as an example, the major leachable organic components are caprolactam and 1,6-hexanediol. While these organic compounds by themselves do poison the Pt catalyst to some extent, such influence is mostly recoverable by means of potential holding and potential cycling. The extracted solution, however, shows a more drastic poisoning effect and it was not recoverable. Therefore, the non-recoverable poisoning effect observed for the extracted solution is not from the two organic species studied. This demonstrates the complexity of such a contaminant study. Inorganic compounds that are known poisons (like sulfur) even in very low concentration may have a more dominant effect on the Pt catalyst and the recoverability. C1 [Wang, Heli; Macomber, Clay; Bender, Guido; Pivovar, Bryan; Dinh, Huyen N.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Christ, Jason] Colorado Sch Mines, Golden, CO 80401 USA. RP Wang, HL (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM heli.wang@nrel.gov FU U.S. Department of Energy, Fuel Cell Technologies [DE-AC36-08-GO28308] FX We gratefully acknowledge funding from the U.S. Department of Energy, Fuel Cell Technologies Program under contract no. DE-AC36-08-GO28308. We thank General Motors for their guidance and input regarding aging conditions and leachant analysis and the Colorado School of Mines for ICP measurements. NR 21 TC 9 Z9 9 U1 2 U2 19 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1868-2529 EI 1868-5994 J9 ELECTROCATALYSIS-US JI Electrocatalysis PD JAN PY 2014 VL 5 IS 1 BP 62 EP 67 DI 10.1007/s12678-013-0159-9 PG 6 WC Chemistry, Physical; Electrochemistry SC Chemistry; Electrochemistry GA 291KS UT WOS:000329828200008 ER PT J AU Modestino, MA Walczak, KA Berger, A Evans, CM Haussener, S Koval, C Newman, JS Ager, JW Segalman, RA AF Modestino, Miguel A. Walczak, Kart A. Berger, Alan Evans, Christopher M. Haussener, Sophia Koval, Carl Newman, John S. Ager, Joel W. Segalman, Rachel A. TI Robust production of purified H-2 in a stable, self-regulating, and continuously operating solar fuel generator SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID WATER-SPLITTING SYSTEMS; HYDROGEN-PRODUCTION; PHOTOELECTROCHEMICAL CELLS; ARTIFICIAL PHOTOSYNTHESIS; EFFICIENCY; ENERGY; DEVICE; DESIGN; TEMPERATURE; CHALLENGES AB The development of practical solar-driven electrochemical fuel generators requires the integration of light absorbing and electrochemical components into an architecture that must also provide easy separation of the product fuels. Unfortunately, many of these components are not stable under the extreme pH conditions necessary to facilitate ionic transport between redox reaction sites. By using a controlled recirculating stream across reaction sites, this work demonstrates a stable, self-regulating and continuous purified solar-hydrogen generation from near neutral pH electrolytes that yield continuous nearly pure H-2 streams with solar-fuel efficiencies above 6.2%. C1 [Modestino, Miguel A.; Walczak, Kart A.; Berger, Alan; Evans, Christopher M.; Haussener, Sophia; Koval, Carl; Newman, John S.; Ager, Joel W.; Segalman, Rachel A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Modestino, Miguel A.; Walczak, Kart A.; Berger, Alan; Evans, Christopher M.; Ager, Joel W.; Segalman, Rachel A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Modestino, Miguel A.; Berger, Alan; Newman, John S.; Segalman, Rachel A.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Haussener, Sophia] Ecole Polytech Fed Lausanne, Inst Engn Mech, CH-1015 Lausanne, Switzerland. RP Modestino, MA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, 1 Cyclotron Rd,Mail Stop 976, Berkeley, CA 94720 USA. EM segalman@berkeley.edu RI Evans, Christopher/G-6489-2013; OI Ager, Joel/0000-0001-9334-9751; Segalman, Rachel/0000-0002-4292-5103 FU Office of Science of the U.S. Department of Energy [DE-SC0004993] FX This material is based on the work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award number DE-SC0004993. The authors would like to thank Kostas Goulas and Peter Soler for experimental assistance in measuring gas concentrations and developing the recirculating cell. NR 29 TC 31 Z9 31 U1 6 U2 53 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PD JAN PY 2014 VL 7 IS 1 BP 297 EP 301 DI 10.1039/c3ee43214a PG 5 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 287NY UT WOS:000329550700014 ER PT J AU Burriel, M Wilkins, S Hill, JP Munoz-Marquez, MA Brongersma, HH Kilner, JA Ryan, MP Skinner, SJ AF Burriel, Monica Wilkins, Stuart Hill, John P. Munoz-Marquez, Miguel A. Brongersma, Hidde H. Kilner, John A. Ryan, Mary P. Skinner, Stephen J. TI Absence of Ni on the outer surface of Sr doped La2NiO4 single crystals SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID OXYGEN DIFFUSION; TRANSPORT-PROPERTIES; LA2-XSRXNIO4+DELTA; OXIDES; ADSORPTION; SYSTEM AB A combination of surface sensitive techniques was used to determine the surface structure and chemistry of La2-xSrxNiO4+delta. These measurements unequivocally showed that Ni is not present in the outermost atomic layer, suggesting that the accepted model with the B-site cations exposed to the environment is incorrect. C1 [Burriel, Monica; Brongersma, Hidde H.; Kilner, John A.; Ryan, Mary P.; Skinner, Stephen J.] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England. [Wilkins, Stuart; Hill, John P.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Munoz-Marquez, Miguel A.; Kilner, John A.] CIC energiGUNE, Minano 01510, Alava, Spain. [Brongersma, Hidde H.] Eindhoven Univ Technol, NL-5600 MB Eindhoven, Netherlands. RP Burriel, M (reprint author), Univ London Imperial Coll Sci Technol & Med, Dept Mat, Exhibit Rd, London SW7 2AZ, England. EM m.burriel@imperial.ac.uk; s.skinner@imperial.ac.uk RI Burriel, Monica/H-1498-2012 OI Skinner, Stephen/0000-0001-5446-2647; Ryan, Mary/0000-0001-8582-3003; Burriel, Monica/0000-0002-7973-7421 FU Marie Curie Intra European Fellowship within the seventh European Community Framework Programme [PIEF-GA-2009-252711]; KAUST (King Abdullah University of Science and Technology) Academic Excellence Alliance; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This research was supported by a Marie Curie Intra European Fellowship within the seventh European Community Framework Programme (PIEF-GA-2009-252711) and by KAUST (King Abdullah University of Science and Technology) Academic Excellence Alliance (for M.B). Use of the National Synchrotron Light Source, and work carried out at Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract no. DE-AC02-98CH10886. The authors also thank D. Prabhakaran (University of Oxford) for providing single crystals and M. Fartmann (TASCON GmbH), T. Grehl, P. Bruner (ION-TOF GmbH), S. Fearn and H. Tellez (Imperial College) for LEIS measurements and support with LEIS data analysis. NR 26 TC 20 Z9 20 U1 4 U2 45 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PD JAN PY 2014 VL 7 IS 1 BP 311 EP 316 DI 10.1039/c3ee41622d PG 6 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 287NY UT WOS:000329550700017 ER PT J AU Di Vittorio, AV Miller, NL AF Di Vittorio, Alan V. Miller, Norman L. TI Reducing the impact of model scale on simulated, gridded switchgrass yields SO ENVIRONMENTAL MODELLING & SOFTWARE LA English DT Article DE Agro-BGC; Bioenergy; Biome-BGC; Scale; Switchgrass; Uncertainty ID UNITED-STATES; INTERCOMPARISON PROJECT; UNCERTAINTY ANALYSIS; CLIMATE-CHANGE; MISCANTHUS; GRASSES; CARBON; LAND; US; PREDICTIONS AB Results of gridded ecosystem simulations of bioenergy crops are used for estimating economic viability, environmental impacts, and potential land use change. Gridded model uncertainty propagates through these uses, thus we propose a simple method for estimating regional, spatial model error from sparse field data. We apply this method to the Agricultural-BioGeochemical Cycles (Agro-BGC) model to examine and reduce the model uncertainty associated with grid scale for simulated switchgrass yields in a 6 degrees latitude x 5 degrees longitude (similar to 300,000 km(2)) region covering Illinois, United States of America. Based on three evaluation sites, changes in yield with scale result from complex intra-model interactions driven by a combination of meteorological rather than soil or terrain variables. Spatial bias of the regional mean significantly increases with increasing cell size for 11 of 15 measurement dates. This bias is primarily due to grid scale, thus bias correction of output yield reduces the model uncertainty associated with grid scale. The corresponding Root Mean Squared Error and Bias-Corrected RMSE (RMSEBC) have effectively negligible trends with inconsistent signs. The range of RMSEBC for 2-year Average Mature August Yield (AMAY) is 267-285 g C m(-2) across 3- to 3600-arcsec resolution (similar to 90 m- similar to 100 km) with biases from 9 to 61 g C m(-2). AMAY bias significantly increases with increasing cell size. Spatial bias of the regional mean is relatively consistent for resolutions <= 1200 arcsec (similar to 33 km) (AMAY bias <3%), and larger AMAY biases (4-13%) at coarse resolutions indicate poorly characterized spatial heterogeneity. Including the 68% confidence interval around bias-corrected values, AMAY ranges from 0 to 1116 g C m(-2) across a 150-arsec grid, which is similar to the range reported for 24 eastern United States field sites. Spatial bias of the regional mean yield can vary across grid resolution by as much as 31% of the observed regional mean and can dramatically affect calculations dependent on the resolution of the estimate. We conclude that grid scale profoundly affects model accuracy such that regional studies must match evaluation and simulation scales and should utilize multi-scale analyses to determine robustness of results. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Di Vittorio, Alan V.] Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94720 USA. [Di Vittorio, Alan V.; Miller, Norman L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Miller, Norman L.] Univ Calif Berkeley, Dept Geog, Berkeley, CA 94720 USA. RP Di Vittorio, AV (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd,Mail Stop 84R0171, Berkeley, CA 94720 USA. EM avdivittorio@lbl.gov RI Di Vittorio, Alan/M-5325-2013 OI Di Vittorio, Alan/0000-0002-8139-4640 FU Energy Biosciences Institute [EBI07-J120]; Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The Energy Biosciences Institute funded model development and data analysis under grant EBI07-J120. Support for project guidance and manuscript completion was provided by the Director, Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy under contract No. DE-AC02-05CH11231 as part of their Integrated Assessments Program. The authors are grateful to Emily Heaton and Frank Dohleman for providing switchgrass data from the Illinois sites. We also thank Jeffrey Chambers and our reviewers for their very helpful suggestions and insights. NR 68 TC 4 Z9 4 U1 0 U2 14 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1364-8152 EI 1873-6726 J9 ENVIRON MODELL SOFTW JI Environ. Modell. Softw. PD JAN PY 2014 VL 51 BP 70 EP 83 DI 10.1016/j.envsoft.2013.09.016 PG 14 WC Computer Science, Interdisciplinary Applications; Engineering, Environmental; Environmental Sciences SC Computer Science; Engineering; Environmental Sciences & Ecology GA 287RY UT WOS:000329561100007 ER PT J AU Gan, YJ Duan, QY Gong, W Tong, C Sun, YW Chu, W Ye, AZ Miao, CY Di, ZH AF Gan, Yanjun Duan, Qingyun Gong, Wei Tong, Charles Sun, Yunwei Chu, Wei Ye, Aizhong Miao, Chiyuan Di, Zhenhua TI A comprehensive evaluation of various sensitivity analysis methods: A case study with a hydrological model SO ENVIRONMENTAL MODELLING & SOFTWARE LA English DT Article DE Uncertainty quantification; Sensitivity analysis; Parameter screening; Space-filling sampling; PSUADE ID RAINFALL-RUNOFF MODELS; IMPROVED CALIBRATION; COMPUTER EXPERIMENTS; GLOBAL OPTIMIZATION; REGRESSION; INDEXES; SYSTEMS; OUTPUT AB Sensitivity analysis (SA) is a commonly used approach for identifying important parameters that dominate model behaviors. We use a newly developed software package, a Problem Solving environment for Uncertainty Analysis and Design Exploration (PSUADE), to evaluate the effectiveness and efficiency of ten widely used SA methods, including seven qualitative and three quantitative ones. All SA methods are tested using a variety of sampling techniques to screen out the most sensitive (i.e., important) parameters from the insensitive ones. The Sacramento Soil Moisture Accounting (SAC-SMA) model, which has thirteen tunable parameters, is used for illustration. The South Branch Potomac River basin near Springfield, West Virginia in the U.S. is chosen as the study area. The key findings from this study are: (1) For qualitative SA methods, Correlation Analysis (CA), Regression Analysis (RA), and Gaussian Process (GP) screening methods are shown to be not effective in this example. Morris One-At-a-Time (MOAT) screening is the most efficient, needing only 280 samples to identify the most important parameters, but it is the least robust method. Multivariate Adaptive Regression Splines (MARS), Delta Test (DT) and Sum-Of-Trees (SOT) screening methods need about 400-600 samples for the same purpose. Monte Carlo (MC), Orthogonal Array (OA) and Orthogonal Array based Latin Hypercube (OALH) are appropriate sampling techniques for them; (2) For quantitative SA methods, at least 2777 samples are needed for Fourier Amplitude Sensitivity Test (FAST) to identity parameter main effect. McKay method needs about 360 samples to evaluate the main effect, more than 1000 samples to assess the two-way interaction effect. OALH and LP tau (LPTAU) sampling techniques are more appropriate for McKay method. For the Sobol' method, the minimum samples needed are 1050 to compute the first-order and total sensitivity indices correctly. These comparisons show that qualitative SA methods are more efficient but less accurate and robust than quantitative ones. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved. C1 [Gan, Yanjun; Duan, Qingyun; Gong, Wei; Ye, Aizhong; Miao, Chiyuan; Di, Zhenhua] Beijing Normal Univ, Coll Global Change & Earth Syst Sci, State Key Lab Earth Surface Proc & Resource Ecol, Beijing 100875, Peoples R China. [Tong, Charles] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA. [Sun, Yunwei] Lawrence Livermore Natl Lab, Atmosphere Earth & Energy Div, Livermore, CA 94551 USA. [Chu, Wei] Univ Calif Irvine, Dept Civil & Environm Engn, Irvine, CA 92617 USA. RP Duan, QY (reprint author), Beijing Normal Univ, Coll Global Change & Earth Syst Sci, State Key Lab Earth Surface Proc & Resource Ecol, Beijing 100875, Peoples R China. EM qyduan@bnu.edu.cn RI Miao, chiyuan/E-6036-2011; Duan, Qingyun/C-7652-2011; ye, aizhong/G-6739-2014; Sun, Yunwei/C-9751-2010; OI Miao, chiyuan/0000-0001-6413-7020; Gong, Wei/0000-0003-3622-7090; Duan, Qingyun/0000-0001-9955-1512; Gan, Yanjun/0000-0001-6660-8236; ye, aizhong/0000-0002-5272-134X FU National Basic Research Program of China (973 Program) [2010CB428402]; National Natural Sciences Foundation of China [41075075]; U.S. Department of Energy [DE-AC52-07NA27344] FX This study is supported by the National Basic Research Program of China (973 Program) (No. 2010CB428402) and National Natural Sciences Foundation of China (41075075). The work by the authors from LLNL was performed under the auspices of the U.S. Department of Energy under Contract No. DE-AC52-07NA27344. We would like to acknowledge the valuable suggestions from Dr. Xuesong Zhang. We also want to thank three anonymous referees for their thorough and constructive reviews. NR 68 TC 35 Z9 37 U1 7 U2 67 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1364-8152 EI 1873-6726 J9 ENVIRON MODELL SOFTW JI Environ. Modell. Softw. PD JAN PY 2014 VL 51 BP 269 EP 285 DI 10.1016/j.envsoft.2013.09.031 PG 17 WC Computer Science, Interdisciplinary Applications; Engineering, Environmental; Environmental Sciences SC Computer Science; Engineering; Environmental Sciences & Ecology GA 287RY UT WOS:000329561100024 ER PT J AU Huang, K Fu, JS Gao, Y Dong, XY Zhuang, GS Lin, YF AF Huang, Kan Fu, Joshua S. Gao, Yang Dong, Xinyi Zhuang, Guoshun Lin, Yanfen TI Role of sectoral and multi-pollutant emission control strategies in improving atmospheric visibility in the Yangtze River Delta, China SO ENVIRONMENTAL POLLUTION LA English DT Article DE Visibility; Multi-pollutant control; CMAQ simulation ID AIR-QUALITY; UNITED-STATES; TRENDS; REGION; EXTINCTION; APPORTIONMENT; IMPAIRMENT; SHANGHAI; IMPACT AB The Community Multi-scale Air Quality modeling system is used to investigate the response of atmospheric visibility to the emission reduction from different sectors (i.e. industries, traffic and power plants) in the Yangtze River Delta, China. Visibility improvement from exclusive reduction of NOx or VOC emission was most inefficient. Sulfate and organic aerosol would rebound if NOx emission was exclusively reduced from any emission sector. The most efficient way to improve the atmospheric visibility was proven to be the multi-pollutant control strategies. Simultaneous emission reductions (20-50%) on NOx, VOC and PM from the industrial and mobile sectors could result in 0.3-1.0 km visibility improvement. And the emission controls on both NOx (85%) and SO2 (90%) from power plants gained the largest visibility improvement of up to 4.0 km among all the scenarios. The seasonal visibility improvement subject to emission controls was higher in summer while lower in the other seasons. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Huang, Kan; Fu, Joshua S.; Gao, Yang; Dong, Xinyi] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. [Huang, Kan; Zhuang, Guoshun; Lin, Yanfen] Fudan Univ, Dept Environm Sci & Engn, Ctr Atmospher Chem Study, Shanghai 200433, Peoples R China. [Gao, Yang] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. RP Fu, JS (reprint author), Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. EM jsfu@utk.edu; gzhuang@fudan.edu.cn RI Huang, Kan/E-4824-2011 FU National Natural Science Foundation of China [41128005, 21277030]; MOST, China [2010DFA92230]; Energy Foundation [G-1208-16611]; Office of Science of the U.S. Department of Energy; DOE [DE-AC05-76RL01830] FX This work was supported by National Natural Science Foundation of China (Grant Nos. 41128005 (fund for collaboration with oversea scholars), 21277030), the great international collaboration project of MOST, China (2010DFA92230), and by the Energy Foundation (grant G-1208-16611). The computations were performed on Kraken and Nautilus at the National Institute for Computational Sciences and supported by an allocation of advanced computing resources provided by the National Science Foundation. Yang Gao was partly supported by the Office of Science of the U.S. Department of Energy as part of the Regional and Global Climate Modeling Program. The Pacific Northwest National Laboratory is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830. NR 36 TC 7 Z9 8 U1 4 U2 62 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0269-7491 EI 1873-6424 J9 ENVIRON POLLUT JI Environ. Pollut. PD JAN PY 2014 VL 184 SI SI BP 426 EP 434 DI 10.1016/j.envpol.2013.09.029 PG 9 WC Environmental Sciences SC Environmental Sciences & Ecology GA 285TZ UT WOS:000329419200053 PM 24121267 ER PT J AU Hansi, M Weidenhamer, JD Sinkkonen, A AF Hansi, Mari Weidenhamer, Jeffrey D. Sinkkonen, Aki TI Plant growth responses to inorganic environmental contaminants are density-dependent: Experiments with copper sulfate, barley and lettuce SO ENVIRONMENTAL POLLUTION LA English DT Article DE Barley; Copper sulfate; Density-response bioassay; Lettuce; Plant density; Toxin dilution ID CHEMICAL INTERFERENCE; RESOURCE COMPETITION; ROOT ELONGATION; FOREST SOILS; TOXICITY; PHYTOTOXICITY; MODEL; L.; PHYTOREMEDIATION; BIOACCUMULATION AB The density-dependence of terrestrial plant-plant interactions in the presence of toxins has previously been explored using biodegradable compounds. We exposed barley and lettuce to four copper concentrations at four stand densities. We hypothesized that toxin effects would decrease and Cu uptake would increase at increasing plant densities. We analyzed toxin effects by (a) comparing plant biomasses and (b) using a recent regression model that has a separate parameter for the interaction of resource competition and toxin interference. Plant response to Cu was density-dependent in both experiments. Total Cu uptake by barley increased and the dose per plant decreased as plant density increased. This study is the first to demonstrate that plant density mediates plant response to metals in soil in a predictable way. This highlights the need to explore the mechanisms for and consequences of these effects, and to integrate the use of several plant densities into standard ecotoxicological testing. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Hansi, Mari; Sinkkonen, Aki] Univ Helsinki, Dept Environm Sci, Sect Environm Ecol, Lahti 15140, Finland. [Weidenhamer, Jeffrey D.] Ashland Univ, Dept Chem, Ashland, OH 44805 USA. [Sinkkonen, Aki] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Sinkkonen, A (reprint author), Univ Helsinki, Dept Environm Sci, Sect Environm Ecol, Niemenkatu 73, Lahti 15140, Finland. EM ATSinkkonen@lbl.gov OI sinkkonen, aki/0000-0002-6821-553X FU Emil Aaltonen Foundation; Academy of Finland [139847] FX Prof. Henk Schat and two anonymous reviewers provided valuable comments on a draft of the manuscript. Emil Aaltonen Foundation and The Academy of Finland (Dec No 139847) supported the work economically. NR 40 TC 4 Z9 4 U1 1 U2 33 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0269-7491 EI 1873-6424 J9 ENVIRON POLLUT JI Environ. Pollut. PD JAN PY 2014 VL 184 SI SI BP 443 EP 448 DI 10.1016/j.envpol.2013.09.027 PG 6 WC Environmental Sciences SC Environmental Sciences & Ecology GA 285TZ UT WOS:000329419200055 PM 24121419 ER PT J AU Segovia, J Chen, C Cloet, IC Roberts, CD Schmidt, SM Wan, SL AF Segovia, Jorge Chen, Chen Cloet, Ian C. Roberts, Craig D. Schmidt, Sebastian M. Wan, Shaolong TI Elastic and Transition Form Factors of the Delta(1232) SO FEW-BODY SYSTEMS LA English DT Article ID QUARK-DIQUARK MODEL; DYSON-SCHWINGER EQUATIONS; BARYON MAGNETIC-MOMENTS; PION LOOP CONTRIBUTION; ELECTROMAGNETIC-INTERACTIONS; LADDER APPROXIMATION; DECUPLET BARYONS; HADRON PHYSICS; NJL MODEL; NUCLEON AB Predictions obtained with a confining, symmetry-preserving treatment of a vector aSu vector contact interaction at leading-order in a widely used truncation of QCD's Dyson-Schwinger equations are presented for Delta and Omega baryon elastic form factors and the gamma N -> Delta transition form factors. This simple framework produces results that are practically indistinguishable from the best otherwise available, an outcome which highlights that the key to describing many features of baryons and unifying them with the properties of mesons is a veracious expression of dynamical chiral symmetry breaking in the hadron bound-state problem. The following specific results are of particular interest. The Delta elastic form factors are very sensitive to m (Delta). Hence, given that the parameters which define extant simulations of lattice-regularised QCD produce Delta-resonance masses that are very large, the form factors obtained therewith are a poor guide to properties of the Delta(1232). Considering the Delta-baryon's quadrupole moment, whilst all computations produce a negative value, the conflict between theoretical predictions entails that it is currently impossible to reach a sound conclusion on the nature of the Delta-baryon's deformation in the infinite momentum frame. Results for analogous properties of the Omega baryon are less contentious. In connection with the N -> Delta transition, the Ash-convention magnetic transition form factor falls faster than the neutron's magnetic form factor and nonzero values for the associated quadrupole ratios reveal the impact of quark orbital angular momentum within the nucleon and Delta; and, furthermore, these quadrupole ratios do slowly approach their anticipated asymptotic limits. C1 [Segovia, Jorge; Cloet, Ian C.; Roberts, Craig D.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Chen, Chen] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Chen, Chen; Wan, Shaolong] Univ Sci & Technol China, Dept Modern Phys, Inst Theoret Phys, Hefei 230026, Anhui, Peoples R China. [Schmidt, Sebastian M.] Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany. [Schmidt, Sebastian M.] JARA, D-52425 Julich, Germany. RP Roberts, CD (reprint author), Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. EM cdroberts@anl.gov RI Segovia, Jorge/C-7202-2015; Chen, Chen/H-2756-2015 OI Segovia, Jorge/0000-0001-5838-7103; FU Helmholtz Association International Fellow Award; U.S. Department of Energy, Office of Nuclear Physics [DE-AC02-06CH11357]; Forschungszentrum Julich GmbH FX We thank R. Gothe, T.-S. H. Lee and V. I. Mokeev for helpful discussions. CDR acknowledges support from an Helmholtz Association International Fellow Award. This work was otherwise supported by: U.S. Department of Energy, Office of Nuclear Physics, Contract No. DE-AC02-06CH11357; and Forschungszentrum Julich GmbH. NR 130 TC 19 Z9 19 U1 1 U2 7 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0177-7963 EI 1432-5411 J9 FEW-BODY SYST JI Few-Body Syst. PD JAN PY 2014 VL 55 IS 1 BP 1 EP 33 DI 10.1007/s00601-013-0734-x PG 33 WC Physics, Multidisciplinary SC Physics GA 288IO UT WOS:000329605400001 ER PT J AU Jagadamma, S Mayes, MA Zinn, YL Gisladottir, G Russell, AE AF Jagadamma, S. Mayes, M. A. Zinn, Y. L. Gisladottir, G. Russell, A. E. TI Sorption of organic carbon compounds to the fine fraction of surface and subsurface soils SO GEODERMA LA English DT Article DE Dissolved organic carbon; Sorption; Glucose; Starch; Cinnamic acid; Stearic acid ID PARTICLE-SIZE FRACTIONS; MINERAL SOILS; AQUEOUS-SOLUTIONS; MATTER DYNAMICS; ACID BEHAVIOR; STEARIC-ACID; FOREST SOILS; LAND-USE; ADSORPTION; MECHANISMS AB Dissolved organic carbon (DOC) transported from the soil surface is stabilized in deeper soil profiles by physicochemical sorption processes. However, it is unclear how different forms of organic carbon (OC) compounds common in soil organic matter interact with soil minerals in the surface (A) and subsurface (B) horizons. We added four compounds (glucose, starch, cinnamic acid and stearic acid) to the silt- and clay-sized fraction (fine fraction) of A and B horizons of eight soils from varying climates (3 temperate, 3 tropical, 1 arctic and 1 sub-arctic). Equilibrium batch experiments were conducted using 0 to 100 mg C L-1 of C-14-labeled compounds for 8 h. Sorption parameters (maximum sorption capacity, Q(max) and binding coefficient, k) calculated by fitting sorption data to the Langmuir equation showed that Q(max) of A and B horizons was very similar for all compounds. Both Q(max) and k values were related to sorbate properties, with Q(max) being lowest for glucose (20-500 mg kg(-1)), highest for stearic acid (20,000-200,000 mg kg(-1)), and intermediate for both cinnamic acid (200-4000 mg kg(-1)) and starch (400-6000 mg kg(-1)). Simple linear regression analysis revealed that physicochemical properties of the sorbents influenced the Q(max), of cinnamic acid and stearic acid, but not glucose and starch. The sorbent properties did not show predictive ability for binding coefficient k. By using the fine fraction as sorbent, we found that the mineral fractions of A horizons are equally reactive as the B horizons irrespective of soil organic carbon content. (C) 2013 Elsevier B.V. All rights reserved. C1 [Jagadamma, S.; Mayes, M. A.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. [Jagadamma, S.; Mayes, M. A.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Zinn, Y. L.] Univ Fed Lavras, Dept Soil Sci, BR-37200 Lavras, MG, Brazil. [Gisladottir, G.] Univ Iceland, Dept Geog & Tourism, IS-101 Reykjavik, Iceland. [Russell, A. E.] Iowa State Univ, Dept Nat Resource Ecol & Management, Ames, IA 50011 USA. RP Jagadamma, S (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd,POB 2008,MS6036, Oak Ridge, TN 37831 USA. EM jagadammas@ornl.gov RI Zinn, Yuri/A-6947-2013 OI Zinn, Yuri/0000-0001-5105-7996 FU Laboratory Directed Research and Development (LDRD) Program of the Oak Ridge National Laboratory (ORNL); U.S. Department of Energy Biological and Environmental Research program; U.S. Department of Energy [DE-AC05-00OR22725]; CNPq [474045/2010-2]; US National Science Foundation [DEB 0236502, 0703561] FX This research was funded in part by the Laboratory Directed Research and Development (LDRD) Program of the Oak Ridge National Laboratory (ORNL) and by the U.S. Department of Energy Biological and Environmental Research program. ORNL is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. We thank Stan Wullschleger, Anna Wagner, Julie Jastrow and Jana Phillips for providing soil samples, and Chad Covert and Daniel Wade for help with laboratory analyses. Collection and processing of soil samples from Brazil was supported by CNPq (Proj. 474045/2010-2). The Costa Rican soils were collected as part of work supported by US National Science Foundation Grants DEB 0236502 and 0703561. We would also like to thank Prasesh Sharma of ORNL for providing useful comments on the manuscript. NR 76 TC 8 Z9 10 U1 5 U2 67 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0016-7061 EI 1872-6259 J9 GEODERMA JI Geoderma PD JAN PY 2014 VL 213 BP 79 EP 86 DI 10.1016/j.geoderma.2013.07.030 PG 8 WC Soil Science SC Agriculture GA 288EM UT WOS:000329594800010 ER PT J AU Lauritzen, PH Ullrich, PA Jablonowski, C Bosler, PA Calhoun, D Conley, AJ Enomoto, T Dong, L Dubey, S Guba, O Hansen, AB Kaas, E Kent, J Lamarque, JF Prather, MJ Reinert, D Shashkin, VV Skamarock, WC Sorensen, B Taylor, MA Tolstykh, MA AF Lauritzen, P. H. Ullrich, P. A. Jablonowski, C. Bosler, P. A. Calhoun, D. Conley, A. J. Enomoto, T. Dong, L. Dubey, S. Guba, O. Hansen, A. B. Kaas, E. Kent, J. Lamarque, J-F Prather, M. J. Reinert, D. Shashkin, V. V. Skamarock, W. C. Sorensen, B. Taylor, M. A. Tolstykh, M. A. TI A standard test case suite for two-dimensional linear transport on the sphere: results from a collection of state-of-the-art schemes SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID SEMI-LAGRANGIAN ADVECTION; SHALLOW-WATER MODEL; CENTROIDAL VORONOI TESSELLATIONS; NONHYDROSTATIC ATMOSPHERIC MODEL; TRAJECTORY-TRACKING SCHEME; SPECTRAL ELEMENT METHOD; DYNAMICAL CORE; NUMERICAL ADVECTION; GRIDS; INTEGRATION AB Recently, a standard test case suite for 2-D linear transport on the sphere was proposed to assess important aspects of accuracy in geophysical fluid dynamics with a "minimal" set of idealized model configurations/runs/diagnostics. Here we present results from 19 state-of-the-art transport scheme formulations based on finite-difference/finite-volume methods as well as emerging ( in the context of atmospheric/oceanographic sciences) Galerkin methods. Discretization grids range from traditional regular latitude-longitude grids to more isotropic domain discretizations such as icosahedral and cubed-sphere tessellations of the sphere. The schemes are evaluated using a wide range of diagnostics in idealized flow environments. Accuracy is assessed in single-and two-tracer configurations using conventional error norms as well as novel diagnostics designed for climate and climate-chemistry applications. In addition, algorithmic considerations that may be important for computational efficiency are reported on. The latter is inevitably computing platform dependent. The ensemble of results from a wide variety of schemes presented here helps shed light on the ability of the test case suite diagnostics and flow settings to discriminate between algorithms and provide insights into accuracy in the context of global atmospheric/ocean modeling. A library of benchmark results is provided to facilitate scheme intercomparison and model development. Simple software and data sets are made available to facilitate the process of model evaluation and scheme intercomparison. C1 [Lauritzen, P. H.; Conley, A. J.; Lamarque, J-F; Skamarock, W. C.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [Jablonowski, C.; Bosler, P. A.; Kent, J.] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. [Calhoun, D.] Boise State Univ, Boise, ID 83725 USA. [Enomoto, T.] Kyoto Univ, Disaster Prevent Res Inst, Uji, Kyoto, Japan. [Dong, L.] Chinese Acad Sci, Inst Atmospher Phys, State Key Lab Numer Modeling Atmospher Sci & Geop, Beijing, Peoples R China. [Dubey, S.] Meteorol Dynam Lab, Paris, France. [Guba, O.; Taylor, M. A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Kaas, E.] Univ Copenhagen, Niels Bohr Inst, DK-2100 Copenhagen, Denmark. [Prather, M. J.; Sorensen, B.] Univ Calif Irvine, Earth Syst Sci Dept, Irvine, CA USA. [Reinert, D.] Deutsch Wetterdienst, Offenbach, Germany. [Ullrich, P. A.] Univ Calif Davis, Davis, CA 95616 USA. [Shashkin, V. V.; Tolstykh, M. A.] RAS, Inst Numer Math, Moscow 117901, Russia. [Shashkin, V. V.; Tolstykh, M. A.] Hydrometctr Russia, Moscow, Russia. [Hansen, A. B.] Natl Inst Water & Atmospher Res, Lauder, New Zealand. RP Lauritzen, PH (reprint author), Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. EM pel@ucar.edu RI Jablonowski, Christiane/I-9068-2012; Lamarque, Jean-Francois/L-2313-2014; Kaas, Eigil/M-2590-2014; Ullrich, Paul/E-9350-2015; OI Jablonowski, Christiane/0000-0003-0407-0092; Lamarque, Jean-Francois/0000-0002-4225-5074; Kaas, Eigil/0000-0001-6970-2404; Ullrich, Paul/0000-0003-4118-4590; Enomoto, Takeshi/0000-0003-1946-1168; Kent, James/0000-0003-4287-4032; Prather, Michael/0000-0002-9442-8109 FU NCAR; Max Planck Institute for Meteorology, Hamburg, Germany; NSF [AGS-0723440]; ONR [N00014-12-1-0509]; Department of Energy Office of Biological and Environmental Research [12-015335, 09-014487]; Department of Energy (DOE) Office of Biological & Environmental Research [SC0006747]; DOE [DE-FG02-07ER64446, DE-SC0006684]; National Science Foundation (NSF); US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank F. Xiao and one anonymous reviewer for their helpful comments. We thank Alexis Praga and J. B. White for identifying a mistake in Fig. 1 and for providing FARSIGHT data, respectively. Thanks to Greg Holland (NCAR) for providing funding for the 2011 NCAR workshop on tracer transport. Peter H. Lauritzen thanks Bjorn Stevens and Marco Giorgetta (Max Planck Institute for Meteorology, Hamburg, Germany) for funding a collaborative visit during which part of this paper was written. Peter Bosler thanks NSF grant #AGS-0723440 and ONR grant #N00014-12-1-0509. The research for HOMME and CAM-SE schemes was supported by the Department of Energy Office of Biological and Environmental Research, work package 12-015335, "Applying Computationally Efficient Schemes for BioGeochemical Cycles" and work package 09-014487, "Climate Impacts Analysis". Andrew Conley is funded by Department of Energy (DOE) Office of Biological & Environmental Research under grant number SC0006747. Thanks to Francis Witt (NCAR) for the software engineering support in implementing the test case suite in CAM-SE. Support for James Kent and Christiane Jablonowski was provided by the DOE grants DE-FG02-07ER64446 and DE-SC0006684.; NCAR is sponsored by the National Science Foundation (NSF). Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 89 TC 16 Z9 16 U1 1 U2 15 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. PY 2014 VL 7 IS 1 BP 105 EP 145 DI 10.5194/gmd-7-105-2014 PG 41 WC Geosciences, Multidisciplinary SC Geology GA 293NN UT WOS:000329978900005 ER PT J AU Cheriyadat, AM AF Cheriyadat, Anil M. TI Unsupervised Feature Learning for Aerial Scene Classification SO IEEE TRANSACTIONS ON GEOSCIENCE AND REMOTE SENSING LA English DT Article DE Aerial data; basis function; classification; code-book; dictionary; encoding; feature learning; sparse coding ID URBAN AREAS; IMAGES; RECOGNITION AB The rich data provided by high-resolution satellite imagery allow us to directly model aerial scenes by understanding their spatial and structural patterns. While pixel- and object-based classification approaches are widely used for satellite image analysis, often these approaches exploit the high-fidelity image data in a limited way. In this paper, we explore an unsupervised feature learning approach for scene classification. Dense low-level feature descriptors are extracted to characterize the local spatial patterns. These unlabeled feature measurements are exploited in a novel way to learn a set of basis functions. The low-level feature descriptors are encoded in terms of the basis functions to generate new sparse representation for the feature descriptors. We show that the statistics generated from the sparse features characterize the scene well producing excellent classification accuracy. We apply our technique to several challenging aerial scene data sets: ORNL-I data set consisting of 1-m spatial resolution satellite imagery with diverse sensor and scene characteristics representing five land-use categories, UCMERCED data set representing twenty one different aerial scene categories with sub-meter resolution, and ORNL-II data set for large-facility scene detection. Our results are highly promising and, on the UCMERCED data set we outperform the previous best results. We demonstrate that the proposed aerial scene classification method can be highly effective in developing a detection system that can be used to automatically scan large-scale high-resolution satellite imagery for detecting large facilities such as a shopping mall. C1 Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Cheriyadat, AM (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM cheriyadatam@ornl.gov RI Ma, Lei/I-4597-2014 FU U.S. Department of Energy [DE-AC05-00OR22725] FX This work was supported by grant from the U.S. Department of Energy under contract DE-AC05-00OR22725. The United States Government and the publisher, by accepting the article for publication, acknowledges that the U. S. Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U. S. Government purposes. NR 33 TC 100 Z9 107 U1 7 U2 33 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0196-2892 EI 1558-0644 J9 IEEE T GEOSCI REMOTE JI IEEE Trans. Geosci. Remote Sensing PD JAN PY 2014 VL 52 IS 1 BP 439 EP 451 DI 10.1109/TGRS.2013.2241444 PN 2 PG 13 WC Geochemistry & Geophysics; Engineering, Electrical & Electronic; Remote Sensing; Imaging Science & Photographic Technology SC Geochemistry & Geophysics; Engineering; Remote Sensing; Imaging Science & Photographic Technology GA 279DE UT WOS:000328939500005 ER PT J AU Galletti, M Huang, D Kollias, P AF Galletti, Michele Huang, Dong Kollias, Pavlos TI Zenith/Nadir Pointing mm-Wave Radars: Linear or Circular Polarization? SO IEEE TRANSACTIONS ON GEOSCIENCE AND REMOTE SENSING LA English DT Article DE Circular depolarization ratio (CDR); circular polarization; degree of polarization; linear depolarization ratio (LDR); linear polarization; polarization response; reflectivity ID RADIATION MEASUREMENT PROGRAM; T-MATRIX METHOD; ELECTROMAGNETIC SCATTERING; ERROR ANALYSIS; WEATHER RADAR; ICE CRYSTALS; CLOUD; MODE; PARTICLES AB We consider zenith/nadir pointing atmospheric radars and explore the effects of different dual-polarization architectures on the retrieved variables: reflectivity, depolarization ratio, cross-polar coherence, and degree of polarization. Under the assumption of azimuthal symmetry, when the linear depolarization ratio (LDR) and circular depolarization ratio (CDR) modes are compared, it is found that for most atmospheric scatterers reflectivity is comparable, whereas the depolarization ratio dynamic range is maximized at CDR mode by at least 3 dB. In the presence of anisotropic (aligned) scatterers, that is, when azimuthal symmetry is broken, polarimetric variables at CDR mode do have the desirable property of rotational invariance and, further, the dynamic range of CDR can be significantly larger than the dynamic range of LDR. The physical meaning of the cross-polar coherence is revisited in terms of scattering symmetries, that is, departure from reflection symmetry for the LDR mode and departure from rotation symmetry for the CDR mode. The Simultaneous Transmission and Simultaneous Reception mode (STSR mode or hybrid mode or ZDR mode) is also theoretically analyzed for the case of zenith/nadir pointing radars and, under the assumption of azimuthal symmetry, relations are given to compare measurements obtained at hybrid mode with measurements obtained from orthogonal (LDR and CDR) modes. C1 [Galletti, Michele; Huang, Dong; Kollias, Pavlos] Brookhaven Natl Lab, Radar Sci Grp, Upton, NY 11973 USA. RP Galletti, M (reprint author), Brookhaven Natl Lab, Radar Sci Grp, Upton, NY 11973 USA. EM mgalletti@bnl.gov; dhuang@bnl.gov; pavlos.kollias@mcgill.ca RI Huang, Dong/H-7318-2014 OI Huang, Dong/0000-0001-9715-6922 FU Brookhaven National Laboratory LDRD program; Atmospheric Science Research (ASR) program of the U.S. Department of Energy FX This work was supported by the Brookhaven National Laboratory LDRD program and by the Atmospheric Science Research (ASR) program of the U.S. Department of Energy. NR 39 TC 2 Z9 4 U1 0 U2 6 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0196-2892 EI 1558-0644 J9 IEEE T GEOSCI REMOTE JI IEEE Trans. Geosci. Remote Sensing PD JAN PY 2014 VL 52 IS 1 BP 628 EP 639 DI 10.1109/TGRS.2013.2243155 PN 2 PG 12 WC Geochemistry & Geophysics; Engineering, Electrical & Electronic; Remote Sensing; Imaging Science & Photographic Technology SC Geochemistry & Geophysics; Engineering; Remote Sensing; Imaging Science & Photographic Technology GA 279DE UT WOS:000328939500020 ER PT J AU Rodenbeck, CT Elsbury, MM Dimsdle, JW AF Rodenbeck, Christopher T. Elsbury, Michael M. Dimsdle, Jeffrey W. TI Techniques for the Analysis and Elimination of Transient Oscillations in Wideband and Ultra-Wideband Pulsed Power Amplifiers (vol 61, pg 3733, 2013) SO IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES LA English DT Correction C1 [Rodenbeck, Christopher T.; Elsbury, Michael M.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Dimsdle, Jeffrey W.] Honeywell Fed Mfg & Technol, Kansas City, MO 64131 USA. RP Rodenbeck, CT (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. EM chris.rodenbeck@ieee.org NR 1 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9480 EI 1557-9670 J9 IEEE T MICROW THEORY JI IEEE Trans. Microw. Theory Tech. PD JAN PY 2014 VL 62 IS 1 BP 193 EP 193 DI 10.1109/TMTT.2013.2292835 PG 1 WC Engineering, Electrical & Electronic SC Engineering GA 286VX UT WOS:000329498500021 ER PT J AU Kirsch, J Goose, S Amir, Y Wei, D Skare, P AF Kirsch, Jonathan Goose, Stuart Amir, Yair Wei, Dong Skare, Paul TI Survivable SCADA Via Intrusion-Tolerant Replication SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Cyber attack; fault tolerance; reliability; re-silience; SCADA systems; survivability ID BYZANTINE FAULT-TOLERANCE AB Providers of critical infrastructure services strive to maintain the high availability of their SCADA systems. This paper reports on our experience designing, architecting, and evaluating the first survivable SCADA system-one that is able to ensure correct behavior with minimal performance degradation even during cyber attacks that compromise part of the system. We describe the challenges we faced when integrating modern intrusion-tolerant protocols with a conventional SCADA architecture and present the techniques we developed to overcome these challenges. The results illustrate that our survivable SCADA system not only functions correctly in the face of a cyber attack, but that it also processes in excess of 20 000 messages per second with a latency of less than 30 ms, making it suitable for even large-scale deployments managing thousands of remote terminal units. C1 [Kirsch, Jonathan; Goose, Stuart] Siemens Technol Business Ctr, Berkeley, CA 94704 USA. [Amir, Yair] Johns Hopkins Univ, Baltimore, MD 21218 USA. [Wei, Dong] Siemens Corp, Corp Technol, Princeton, NJ 08540 USA. [Skare, Paul] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Kirsch, J (reprint author), Siemens Technol Business Ctr, Berkeley, CA 94704 USA. EM jonathan.kirsch@siemens.com; stuart.goose@siemens.com; yairamir@cs.jhu.edu; dong.w@siemens.com; paul.skare@pnnl.gov FU DARPA [N660001-1-2-4014] FX The work of Y. Amir was supported in part by DARPA Grant N660001-1-2-4014. The content of this paper is solely the responsibility of the authors and does not represent the official view of DARPA or the Department of Defense. Paper no. TSG-00841-2012. NR 29 TC 9 Z9 9 U1 0 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 EI 1949-3061 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD JAN PY 2014 VL 5 IS 1 BP 60 EP 70 DI 10.1109/TSG.2013.2269541 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA 287CR UT WOS:000329517300006 ER PT J AU Hong, T Fan, S Lee, WJ Li, WY Pahwa, A Pinson, P Wang, JH Zareipour, H AF Hong, Tao Fan, Shu Lee, Wei-Jen Li, Wenyuan Pahwa, Anil Pinson, Pierre Wang, Jianhui Zareipour, Hamidreza TI Special Section on Analytics for Energy Forecasting with Applications to Smart Grid SO IEEE TRANSACTIONS ON SMART GRID LA English DT Editorial Material C1 [Hong, Tao] Univ N Carolina, Charlotte, NC 28223 USA. [Fan, Shu] Monash Univ, Clayton, Vic, Australia. [Lee, Wei-Jen] Univ Texas Arlington, Dept Elect Engn, Arlington, TX 76019 USA. [Lee, Wei-Jen] Univ Texas Arlington, Energy Syst Res Ctr, Arlington, TX 76019 USA. [Li, Wenyuan] BC Hydro & Power Author, Vancouver, BC V6B 5R3, Canada. [Pahwa, Anil] Kansas State Univ, ECE Dept, Manhattan, KS 66506 USA. [Pinson, Pierre] Tech Univ Denmark, Ctr Elect Power & Energy, Dept Elect Engn, Roskilde, Denmark. [Wang, Jianhui] Argonne Natl Lab, Decis & Informat Sci Div, Argonne, IL 60439 USA. [Zareipour, Hamidreza] Univ Calgary, Dept Elect & Comp Engn, Calgary, AB T2N 1N4, Canada. RP Hong, T (reprint author), Univ N Carolina, Charlotte, NC 28223 USA. OI Hong, Tao/0000-0003-2421-7290 NR 0 TC 2 Z9 3 U1 0 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD JAN PY 2014 VL 5 IS 1 BP 399 EP 401 DI 10.1109/TSG.2013.2295522 PG 3 WC Engineering, Electrical & Electronic SC Engineering GA 287CR UT WOS:000329517300041 ER PT J AU Wang, ZY Begovic, M Wang, JH AF Wang, Zhaoyu Begovic, Miroslav Wang, Jianhui TI Analysis of Conservation Voltage Reduction Effects Based on Multistage SVR and Stochastic Process SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Conservation voltage reduction (CVR); Euclidian distance; short-term load forecasting; Kolmogorov-Smirnov (K-S) test; support vector regression (SVR) ID NEURAL-NETWORKS; LOAD; CVR AB This paper aims to develop a novel method to evaluate Conservation Voltage Reduction (CVR) effects. A multistage Support Vector Regression (MSVR)-based model is proposed to estimate the load without voltage reduction during the CVR period. The first stage is to select a set of load profiles that are close to the profile under estimation by a Euclidian distance-based index; the second stage is to train the SVR prediction model using the pre-selected profiles; the third stage is to re-select the estimated profiles to minimize the impacts of estimation errors on CVR factor calculation. Compared with previous efforts to analyze the CVR outcome, this MSVR-based technique does not depend on selections of control groups or assumptions of any linear relationship between the load and its impact factors. In order to deal with the variability of CVR performances, a stochastic framework is proposed to assist utilities in selecting target feeders. The proposed method has been applied to evaluate CVR effects of practical voltage reduction tests and shown to be accurate and effective. C1 [Wang, Zhaoyu; Begovic, Miroslav] Georgia Inst Technol, Sch Elect & Comp Engn, Atlanta, GA 30332 USA. [Wang, Jianhui] Argonne Natl Lab, Lemont, IL 60439 USA. RP Wang, ZY (reprint author), Georgia Inst Technol, Sch Elect & Comp Engn, Atlanta, GA 30332 USA. EM zhaoyuwang@gatech.edu; miroslav@ece.gatech.edu; jianhui.wang@anl.gov NR 22 TC 9 Z9 9 U1 0 U2 3 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD JAN PY 2014 VL 5 IS 1 BP 431 EP 439 DI 10.1109/TSG.2013.2279836 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA 287CR UT WOS:000329517300045 ER PT J AU Zhang, XY Liu, CX Hu, BX Zhang, GN AF Zhang, Xiaoying Liu, Chongxuan Hu, Bill X. Zhang, Guannan TI Uncertainty analysis of multi-rate kinetics of uranium desorption from sediments SO JOURNAL OF CONTAMINANT HYDROLOGY LA English DT Article DE Uranium contamination; Surface complexation reactions; Uncertainty analysis; Lognormal distribution; Multi-rate kinetic models ID MASS-TRANSFER; HANFORD SITE; DIFFERENTIAL EVOLUTION; CONTAMINATED SEDIMENTS; SUBSURFACE SEDIMENTS; REACTIVE TRANSPORT; AQUIFER SEDIMENTS; K-D; ADSORPTION; MODEL AB Multi-rate surface complexation models have been proposed to describe the kinetics of uranyl (U(VI)) surface complexation reactions (SCR) rate-limited by diffusive mass transfer to and from intragranular sorption sites in subsurface sediments. In this study, a Bayesian-based, Differential Evolution Markov Chain method was used to assess the uncertainty and to identify factors controlling the uncertainties of the multi-rate SCR model. The rate constants in the multi-rate SCR were estimated with and without assumption of a specified lognormal distribution to test the lognormal assumption typically used to minimize the number of the rate constants in the multi-rate model. U(VI) desorption under variable chemical conditions from a contaminated sediment at US Hanford 300 Area, Washington was used as an example. The results indicated that the estimated rate constants without a specified lognormal assumption approximately followed a lognormal distribution, indicating that the lognormal is an effective assumption for the rate constants in the multi-rate SCR model. However, those rate constants with their corresponding half-lives longer than the experimental durations for model characterization had larger uncertainties and could not be reliably estimated. The uncertainty analysis revealed that the time-scale of the experiments for calibrating the multi-rate SCR model, the assumption for the rate constant distribution, the geochemical conditions involved in predicting U(VI) desorption, and equilibrium U(VI) speciation reaction constants were the major factors contributing to the extrapolation uncertainties of the multi-rate SCR model. Overall, the results from this study demonstrated that the multi-rate SCR model with a lognormal distribution of its rate constants is an effective approach for describing rate-limited U(VI) desorption; however, the model contains uncertainties,especially for those smaller rate constants, that require careful consideration for predicting U(VI) sorption and desorption. (C) 2013 Published by Elsevier B.V. C1 [Zhang, Xiaoying; Hu, Bill X.; Zhang, Guannan] Florida State Univ, Tallahassee, FL 32306 USA. [Liu, Chongxuan] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Liu, CX (reprint author), Pacific NW Natl Lab, K8-96,25, Richland, WA 99352 USA. EM Chongxuan.Liu@pnnl.gov RI Liu, Chongxuan/C-5580-2009; OI Zhang, Guannan/0000-0001-7256-150X FU US Department of Energy, Office of Biological and Environmental Research, Subsurface Biogeochemical Research Program through PNNL/Science Focus Area project FX This research is supported by US Department of Energy, Office of Biological and Environmental Research, Subsurface Biogeochemical Research Program through PNNL/Science Focus Area project. The authors also thank Jasper A. Vrugt for useful discussion on approaches to assess model uncertainty. The authors thank Dr. Javier Samper for his constructive suggestions and recommendations and thank an anonymous reviewer for the comments. NR 43 TC 3 Z9 3 U1 4 U2 35 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-7722 EI 1873-6009 J9 J CONTAM HYDROL JI J. Contam. Hydrol. PD JAN PY 2014 VL 156 BP 1 EP 15 DI 10.1016/j.jconhyd.2013.10.001 PG 15 WC Environmental Sciences; Geosciences, Multidisciplinary; Water Resources SC Environmental Sciences & Ecology; Geology; Water Resources GA 287JB UT WOS:000329537000001 PM 24231190 ER PT J AU Ma, R Liu, CX Greskowiak, J Prommer, H Zachara, J Zheng, CM AF Ma, Rui Liu, Chongxuan Greskowiak, Janek Prommer, Henning Zachara, John Zheng, Chunmiao TI Influence of calcite on uranium(VI) reactive transport in the groundwater-river mixing zone SO JOURNAL OF CONTAMINANT HYDROLOGY LA English DT Article DE Groundwater-river mixing zone; Uranium mobility; Calcite; Reactive transport modeling; Hanford 300A site ID AQUIFER SEDIMENTS; U(VI) SORPTION; VADOSE ZONE; ADSORPTION; CARBONATE; KINETICS; URANYL; DESORPTION; COMPLEXES; MODEL AB Calcite is an important, relatively soluble mineral phase that can affect uranium reactive transport in subsurface sediments. This study was conducted to investigate the distribution of calcite and its influence on uranium adsorption and reactive transport in the groundwater-river mixing zone of the Hanford 300A site, Washington State. Simulations using a two-dimensional (2D) reactive transport model under field-relevant hydrological and hydrogeochemical conditions revealed the development of a calcite reaction front through the mixing zone as a result of dynamic groundwater-river interactions. The calcite concentration distribution, in turn, affected the concentrations of aqueous carbonate and calcium, and pH through dissolution, as river waters intruded and receded from the site at different velocities in response to stage changes. The composition variations in groundwater subsequently influenced uranium mobility and discharge rates into the river in a complex fashion. The results implied that calcite distribution and concentration are important variables that need to be quantified for accurate reactive transport predictions of uranium, especially in dynamic groundwater-river mixing zones. (C) 2013 Elsevier B.V. All rights reserved. C1 [Ma, Rui] China Univ Geosci, Sch Environm Studies, Wuhan 430074, Peoples R China. [Liu, Chongxuan; Zachara, John] Pacific NW Natl Lab, Richland, WA 99352 USA. [Greskowiak, Janek] Carl von Ossietzky Univ Oldenburg, Inst Biol & Environm Sci, Oldenburg, Germany. [Prommer, Henning] CSIRO Land & Water, Wembley, WA 6913, Australia. [Prommer, Henning] Univ Western Australia, Sch Earth & Environm, Crawley, WA, Australia. [Zheng, Chunmiao] Peking Univ, Coll Engn, Ctr Water Res, Beijing 100871, Peoples R China. [Zheng, Chunmiao] Univ Alabama, Dept Geol Sci, Tuscaloosa, AL 35487 USA. [Prommer, Henning] Flinders Univ S Australia, Natl Ctr Groundwater Res & Training, Adelaide, SA 5001, Australia. RP Zheng, CM (reprint author), Univ Alabama, Dept Geol Sci, Tuscaloosa, AL 35487 USA. EM czheng@pku.edu.cn RI Prommer, Henning/A-4555-2008; Zheng, Chunmiao/I-5257-2014; Liu, Chongxuan/C-5580-2009; Greskowiak, Janek/F-4198-2012 OI Prommer, Henning/0000-0002-8669-8184; Zheng, Chunmiao/0000-0001-5839-1305; FU Integrated Field Research Challenge (IFRC) Project at the Hanford 300A site; U.S. Department of Energy, Biological and Environmental Research Division (BER), Subsurface Research Program (SBR) FX This research was supported by the Integrated Field Research Challenge (IFRC) Project at the Hanford 300A site, funded by the U.S. Department of Energy, Biological and Environmental Research Division (BER), Subsurface Research Program (SBR). Additional support was provided by the National Natural Science Foundations of China (NSFC-41002081 and 41330632). NR 54 TC 9 Z9 9 U1 3 U2 59 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-7722 EI 1873-6009 J9 J CONTAM HYDROL JI J. Contam. Hydrol. PD JAN PY 2014 VL 156 BP 27 EP 37 DI 10.1016/j.jconhyd.2013.10.002 PG 11 WC Environmental Sciences; Geosciences, Multidisciplinary; Water Resources SC Environmental Sciences & Ecology; Geology; Water Resources GA 287JB UT WOS:000329537000003 PM 24240103 ER PT J AU Calfee, MW Rose, LJ Tufts, J Morse, S Clayton, M Touati, A Griffin-Gatchalian, N Slone, C McSweeney, N AF Calfee, M. Worth Rose, Laura J. Tufts, Jenia Morse, Stephen Clayton, Matt Touati, Abderrahmane Griffin-Gatchalian, Nicole Slone, Christina McSweeney, Neal TI Evaluation of sampling methods for Bacillus spore-contaminated HVAC filters SO JOURNAL OF MICROBIOLOGICAL METHODS LA English DT Article DE HVAC sampling; Anthrax; Bacillus anthracis; biological agent; bioterror ID NONPOROUS SURFACES; VENTILATION DUCTS; FLUIDIZED SPORES; COLLECTION; DEPOSITION; RELEASE; DECONTAMINATION; BIOTERRORISM; INFILTRATION; BUILDINGS AB The objective of this study was to compare an extraction-based sampling method to two vacuum-based sampling methods (vacuum sock and 37 mm cassette filter) with regards to their ability to recover Bacillus atrophaeus spores (surrogate for Bacillus anthracis) from pleated heating, ventilation, and air conditioning (HVAC) filters that are typically found in commercial and residential buildings. Electrostatic and mechanical HVAC filters were tested, both without and after loading with dust to 50% of their total holding capacity. The results were analyzed by one-way ANOVA across material types, presence or absence of dust, and sampling device. The extraction method gave higher relative recoveries than the two vacuum methods evaluated (p <= 0.001). On average, recoveries obtained by the vacuum methods were about 30% of those achieved by the extraction method. Relative recoveries between the two vacuum methods were not significantly different (p > 0.05). Although extraction methods yielded higher recoveries than vacuum methods, either HVAC filter sampling approach may provide a rapid and inexpensive mechanism for understanding the extent of contamination following a wide-area biological release incident. Published by Elsevier B.V. C1 [Calfee, M. Worth; Tufts, Jenia] US EPA, Natl Homeland Secur Res Ctr, Res Triangle Pk, NC 27711 USA. [Rose, Laura J.; Morse, Stephen] Ctr Dis Control & Prevent, Atlanta, GA USA. [Tufts, Jenia] Oak Ridge Inst Sci & Educ, Res Triangle Pk, NC USA. [Clayton, Matt; Touati, Abderrahmane; Griffin-Gatchalian, Nicole; McSweeney, Neal] ARCADIS Geraghty & Miller Inc, Durham, NC USA. [Slone, Christina] Kultech Inc, Cary, NC USA. RP Calfee, MW (reprint author), US EPA, MD E343-06,109 TW Alexander Dr, Res Triangle Pk, NC 27711 USA. EM calfee.worth@epa.gov FU U.S. Environmental Protection Agency, through its Office of Research and Development [EP-C-09-027]; CDC [RW-75-92345701]; U.S. EPA [RW-75-92345701]; ARCADIS, Inc. FX The U.S. Environmental Protection Agency, through its Office of Research and Development, directed the research described herein under EP-C-09-027 with ARCADIS, Inc. This study was funded through an interagency agreement between the CDC and the U.S. EPA (RW-75-92345701). This manuscript has been subject to an administrative review but the findings and conclusions in this article are of the authors, and do not necessarily reflect the views of the EPA or CDC. No official endorsement should be inferred. The U.S. EPA and CDC do not endorse the purchase or sale of any commercial products or services. NR 27 TC 4 Z9 4 U1 1 U2 15 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-7012 EI 1872-8359 J9 J MICROBIOL METH JI J. Microbiol. Methods PD JAN PY 2014 VL 96 BP 1 EP 5 DI 10.1016/j.mimet.2013.10.012 PG 5 WC Biochemical Research Methods; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA 290PO UT WOS:000329771000001 PM 24184312 ER PT J AU Hamada, MS Wilson, AG Weaver, BP Griffiths, RW Martz, HF AF Hamada, M. S. Wilson, A. G. Weaver, B. P. Griffiths, R. W. Martz, H. F. TI Bayesian Binomial Assurance Tests for System Reliability Using Component Data SO JOURNAL OF QUALITY TECHNOLOGY LA English DT Article DE Consumer's and Producer's Posterior Risk; Demonstration Test; Hierarchical Model AB This paper illustrates the development of Bayesian assurance test plans for system reliability assuming that binomial data will be collected on the system and that previous information is available from component testing. The posterior consumer's and producer's risks are used as the criteria for developing the test plan. Using the previous component information reduces the number of tests needed to achieve the same levels of risk. The proposed methodology is illustrated with two examples. C1 [Hamada, M. S.; Weaver, B. P.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. [Wilson, A. G.] N Carolina State Univ, Dept Stat, Raleigh, NC 27695 USA. [Griffiths, R. W.] Army Evaluat Ctr, Evaluat Sci Directorate, Aberdeen, MD 21005 USA. [Martz, H. F.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Hamada, MS (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663, Los Alamos, NM 87545 USA. EM hamada@lanl.gov; alyson_wilson@ncsu.edu; theguz@lanl.gov; randy.griffiths2.civ@mail.mil; martz@rt66.com OI Wilson, Alyson/0000-0003-1461-6212 NR 11 TC 3 Z9 3 U1 0 U2 9 PU AMER SOC QUALITY CONTROL-ASQC PI MILWAUKEE PA 600 N PLANKINTON AVE, MILWAUKEE, WI 53203 USA SN 0022-4065 J9 J QUAL TECHNOL JI J. Qual. Technol. PD JAN PY 2014 VL 46 IS 1 BP 24 EP 32 PG 9 WC Engineering, Industrial; Operations Research & Management Science; Statistics & Probability SC Engineering; Operations Research & Management Science; Mathematics GA 286ON UT WOS:000329478700002 ER PT J AU Vardeman, S Hamada, MS Burr, T Morris, M Wendelberger, J Jobe, JM Moore, L Wu, HQ AF Vardeman, Stephen Hamada, Michael S. Burr, Tom Morris, Max Wendelberger, Joanne Jobe, J. Marcus Moore, Leslie Wu, Huaiquing TI An Introduction to Statistical Issues and Methods in Metrology for Physical Science and Engineering SO JOURNAL OF QUALITY TECHNOLOGY LA English DT Article DE Accuracy; Bayesian; Calibration; Control Chart; Frequentist; Gauge R&R; Linearity; Measurement Error; One- and Two-Sample Problems; Precision; Quantization Error; Random-Effects Model; Regression; Repeatability; Reproducibility; Stability; Type A and B Uncertainties; Validity ID INTERVAL ESTIMATION; MEASUREMENT ERROR; ROUNDING ERROR AB This article provides an overview of the interplay between statistics and measurement. Measurement quality affects inference from data collected and analyzed using statistical methods while appropriate data analysis quantifies the quality of measurements. This article brings material on statistics and measurement together in one place as a resource for practitioners. Both frequentist and Bayesian methods are discussed. C1 [Vardeman, Stephen; Morris, Max; Wu, Huaiquing] Iowa State Univ, Dept Stat, Ames, IA 50011 USA. [Vardeman, Stephen; Morris, Max] Iowa State Univ, Dept Ind & Mfg Syst, Ames, IA 50011 USA. [Hamada, Michael S.; Burr, Tom; Wendelberger, Joanne; Moore, Leslie] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. [Jobe, J. Marcus] Miami Univ, Farmer Sch Business, Oxford, OH 45056 USA. RP Vardeman, S (reprint author), Iowa State Univ, Dept Stat, Ames, IA 50011 USA. EM vardeman@iastate.edu; hamada@lanl.gov; tburr@lanl.gov; mmor-ris@iastate.edu; joanne@lanl.gov; jobejm@miamioh.edu; lmm.ind1@yahoo.com; isuwhu@iastate.edu FU NSF Grant DMS [0502347 EMSW21-RTG] FX Development was supported by NSF Grant DMS No. 0502347 EMSW21-RTG awarded to the Department of Statistics, Iowa State University. NR 29 TC 1 Z9 1 U1 0 U2 6 PU AMER SOC QUALITY CONTROL-ASQC PI MILWAUKEE PA 600 N PLANKINTON AVE, MILWAUKEE, WI 53203 USA SN 0022-4065 J9 J QUAL TECHNOL JI J. Qual. Technol. PD JAN PY 2014 VL 46 IS 1 BP 33 EP 62 PG 30 WC Engineering, Industrial; Operations Research & Management Science; Statistics & Probability SC Engineering; Operations Research & Management Science; Mathematics GA 286ON UT WOS:000329478700003 ER PT J AU Kim, JH Song, H Kim, HT Kim, KH Lee, CB Fielding, RS AF Kim, Jong Hwan Song, Hoon Kim, Hyung Tae Kim, Ki Hwan Lee, Chan Bock Fielding, R. S. TI Development of a new casting method to fabricate U-Zr alloy containing minor actinides SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Metallic fuel slug; Sodium-cooled fast reactor (SFR); Gravity casting; Evaporation; Fuel loss ID REACTOR FUEL FABRICATION; EBR-II; PERSPECTIVE; EXPERIENCE AB Metal fuel slugs of U-Zr alloys for a sodium-cooled fast reactor (SFR) have conventionally been fabricated using an injection casting method. However, casting alloys containing volatile radioactive constituents, such as Am, are problematic in a conventional injection casting method. As an alternative fabrication method, low pressure gravity casting has been developed. Casting soundness, microstructural characteristics, alloying composition, density, and fuel losses were evaluated for the following as-cast fuel slugs: U-10 wt% Zr, U-10 wt% Zr-5 wt% RE, and U-10 wt% Zr-5 wt% RE-5 wt% Mn. The U and Zr contents were uniform throughout the matrix, and impurities such as oxyen, carbon, and nitrogen satisfied the specification of total impurities less than 2,000 ppm. The appearance of the fuel slugs was generally sound, and the internal integrity was shown to be satisfactory based on gamma-ray radiography. In a volatile surrogate casting test, the U-Zr-RE-Mn fuel slug showed that nearly all of the manganese was retained when casting was done under an inert atmosphere. C1 [Kim, Jong Hwan] Univ Sci & Technol, Taejon 305350, South Korea. [Kim, Jong Hwan; Song, Hoon; Kim, Hyung Tae; Kim, Ki Hwan; Lee, Chan Bock] Korea Atom Energy Res Inst, Next Generat Fuel Div, Taejon 305353, South Korea. [Fielding, R. S.] Idaho Natl Lab, Nucl Fuel & Mat Div, Idaho Falls, ID 83415 USA. RP Kim, JH (reprint author), Korea Atom Energy Res Inst, Next Generat Fuel Div, Taejon 305353, South Korea. EM ocean63@naver.com NR 21 TC 3 Z9 3 U1 0 U2 4 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2014 VL 299 IS 1 BP 103 EP 109 DI 10.1007/s10967-013-2767-5 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 284EP UT WOS:000329299200016 ER PT J AU Poineau, F Johnstone, EV Sattelberger, AP Czerwinski, KR AF Poineau, Frederic Johnstone, Erik V. Sattelberger, Alfred P. Czerwinski, Kenneth R. TI Characterization of TcCl4 and beta-TcCl3 by X-ray absorption fine structure spectroscopy SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Technetium; Binary chlorides; Structure; EXAFS; XANES ID TECHNETIUM CHLORIDES; METAL; BONDS AB Technetium tetrachloride and beta-TcCl3, synthesized from the reaction of Tc metal and Cl-2(g) in sealed tubes, were characterized by X-ray absorption fine structure spectroscopy. Extended X-ray absorption fine structure (EXAFS) spectroscopy measurements are in good agreement with the X-ray diffraction structures of the two compounds. For TcCl4, the absorbing Tc atom is surrounded by Cl atoms at 2.34(2) and Tc atoms at 3.66(4) . For beta-TcCl3, the absorbing Tc atom is surrounded by Cl atoms at 2.40(2) and Tc atoms at 2.81(3), 3.66(4) and 5.71(6) . EXAFS spectroscopy indicates that the TcCl4 and beta-TcCl3 samples obtained by sealed tube reactions are single phase. The X-ray absorption near edge structure spectra of TcCl4 and beta-TcCl3 were recorded; the positions of the Tc K-edges of beta-TcCl3 (21,050.5 eV) and TcCl4 (21,053.0 eV) are compared to the ones measured for alpha-TcCl3 (21,051.0 eV) and TcCl2 (21,048.8 eV). A correlation between the positions of the Tc K-edges and the oxidation state of the Tc atom in technetium binary chlorides was determined. C1 [Poineau, Frederic; Johnstone, Erik V.; Czerwinski, Kenneth R.] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. [Sattelberger, Alfred P.] Argonne Natl Lab, Energy Engn & Syst Anal Directorate, Dupage Cty, IL 60439 USA. RP Poineau, F (reprint author), Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. EM poineauf@unlv.nevada.edu FU NEUP grant from the U. S. Department of Energy, Office of Nuclear Energy, through INL/BEA, LLC [00129169, DE-AC07-05ID14517]; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Funding for this research was provided by an NEUP grant from the U. S. Department of Energy, Office of Nuclear Energy, through INL/BEA, LLC, 00129169, agreement No. DE-AC07-05ID14517. Use of the Advanced Photon Source at Argonne was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors thank Trevor Low and Julie Bertoia for outstanding health physics support and Dr. Sungsik Lee and Dr. Benjamin Reinhart at the Advanced Photon Source for expert technical assistance during the XAFS experiments. NR 18 TC 3 Z9 3 U1 3 U2 8 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2014 VL 299 IS 1 BP 235 EP 239 DI 10.1007/s10967-013-2743-0 PG 5 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 284EP UT WOS:000329299200031 ER PT J AU Carney, KP Finck, MR McGrath, CA Martin, LR Lewis, RR AF Carney, Kevin P. Finck, Martha R. McGrath, Christopher A. Martin, Leigh R. Lewis, Russel R. TI The development of radioactive glass surrogates for fallout debris SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Fission products; Glass; Fractionation; Nuclear forensics; Neutron activation; Sol-gel glass ID SILICA GLASSES; TRINITITE AB The production of glass that emulates fallout is desired by the nuclear forensics community for training and measurement exercises. The composition of nuclear fallout is complex, with widely varying isotopic compositions (Fahey et al., Proc Natl Acad Sci USA 107(47):20207-20212, 2010; Bellucci et al., Anal Chem 85:7588-7593, 2013; Wallace et al., J Radioanal Nucl Chem, 2013; Belloni et al., J Environ Radioact 102:852-862, 2011; Freiling, Science 139:1058-1059, 1963; Science 133:1991-1999, 1961; Bunney and Sam Government Report: Naval Ordinance Laboratory, White Oak, 1971). As the gaseous cloud traverses from hotter to cooler regions of the atmosphere, the processes of condensation and nucleation entrain environmental materials, vaporized nuclear materials and fission products. The elemental and isotopic composition of the fission products is altered due to chemical fractionation (i.e. the fission product composition that would be expected from fission of the original nuclear material is altered by differences in condensation rates of the elements); the fallout may be enriched or depleted in volatile or refractory fission products. This paper describes preliminary work to synthesize, irradiate and fractionate the fission product content of irradiated particulate glass using a thermal distillation 2 h after irradiation. The glass was synthesized using a solution-based polymerization of tetraethyl orthosilicate. (Izrael, Radioactive fallout after nuclear explosions and accidents, 2002) Uranium was incorporated into the glass particulate at trace concentrations during polymerization. The particulate was subjected to a short thermal neutron irradiation then heated to 1,273 K approximately 2 h after the end of irradiation. Fission products of I-133,I- 134,I- 135, Te-132,Te- 134, Xe-135, Cs-138 and Sr-91,Sr- 92 were observed to be distilled from the particulate. The results of these preliminary studies are discussed. C1 [Carney, Kevin P.; Finck, Martha R.; Martin, Leigh R.; Lewis, Russel R.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [McGrath, Christopher A.] Idaho State Univ, Pocatello, ID 83201 USA. RP Carney, KP (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM kevin.carney@inl.gov RI Martin, Leigh/P-3167-2016 OI Martin, Leigh/0000-0001-7241-7110 FU US Department of Energy's Office of National Technical Nuclear Forensics FX The authors acknowledge the US Department of Energy's Office of National Technical Nuclear Forensics for funding this work. We also acknowledge the contributions of Mr. Fred Gholsen and Mr. Andrew Smolinksi and the INL's neutron radiography Training Research Isotopes General Atomic (TRIGA) reactor staff for providing sample irradiations. Also recognized are: Mr. Jeffrey Berg for dissolution of the glass samples, and Mr. Marcos Jimenez for performing the isotope dilution mass spectrometry measurements. NR 18 TC 3 Z9 3 U1 3 U2 19 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2014 VL 299 IS 1 BP 363 EP 372 DI 10.1007/s10967-013-2800-8 PG 10 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 284EP UT WOS:000329299200049 ER PT J AU Gassman, PL McCloy, JS Soderquist, CZ Schweiger, MJ AF Gassman, Paul L. McCloy, John S. Soderquist, Chuck Z. Schweiger, Michael J. TI Raman analysis of perrhenate and pertechnetate in alkali salts and borosilicate glasses SO JOURNAL OF RAMAN SPECTROSCOPY LA English DT Article DE perrhenate; pertechnetate; borosilicate; confocal Raman; technetium ID X-RAY-ABSORPTION; VIBRATIONAL-SPECTRA; WASTE GLASS; CRYSTAL-STRUCTURE; HIGH-PRESSURE; RHENIUM; SPECTROSCOPY; TECHNETIUM; SILICATE; AMMONIUM AB Sodium borosilicate glasses containing rhenium or technetium were fabricated and their vibrational spectra studied using confocal Raman microscopy. Glass spectra were interpreted relative to new high-resolution spectra of pure crystalline NaReO4, KReO4, NaTcO4, and KTcO4 salts. Spectra of perrhenate and pertechnetate glasses exhibited sharp Raman bands, characteristic of crystalline salt species, superimposed on spectral features of the borosilicate matrix. At low concentrations of added KReO4 or KTcO4, the characteristic pertechnetate and perrhenate features are weak, whereas at high additions, sharp peaks from crystal field-splitting and C-4h symmetry dominate glass spectra, clearly indicating ReO4- or TcO4- is locally coordinated with K and/or Na. Peaks indicative of both K and Na salts are evident in many Raman spectra, with the Na form being favored at high concentrations of the source chemicals, where more K+ is available for ion exchange with Na+ from the base glass. The observed ion exchange likely occurred within depolymerized channels where nonbridging oxygens create segregation from the glass network in regions containing anions such as ReO4- and TcO4- as well as excess alkali cations. Although this anion exchange provides evidence of chemical mixing in the glass, it does not prove the added salts were homogeneously incorporated in the glass. The susceptibility to ion exchange from the base glass indicates that long-term immobilization of Tc in borosilicate glass must account for excess charge compensating alkali cations in melt glass formulations. Published 2014. This article is a U. S. Government work and is in the public domain in the USA. C1 [Gassman, Paul L.; Soderquist, Chuck Z.; Schweiger, Michael J.] Pacific NW Natl Lab, Richland, WA 99352 USA. [McCloy, John S.] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. RP Gassman, PL (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM pl.gassman@pnnl.gov RI McCloy, John/D-3630-2013 OI McCloy, John/0000-0001-7476-7771 FU Department of Energy's Waste Treatment and Immobilization Plant Federal Project Office; US DOE [DE-AC05-76RL01830]; DOE's Office of Biological and Environmental Research FX This work was supported by the Department of Energy's Waste Treatment and Immobilization Plant Federal Project Office under the direction of Dr Albert A. Kruger. The authors thank Mary Bliss and two anonymous reviewers for the thorough comments on the manuscript. Pacific Northwest National Laboratory is operated by the Battelle Memorial Institute for the US DOE under contract DE-AC05-76RL01830. A portion of the research was performed using 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. NR 53 TC 8 Z9 8 U1 2 U2 42 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0377-0486 EI 1097-4555 J9 J RAMAN SPECTROSC JI J. Raman Spectrosc. PD JAN PY 2014 VL 45 IS 1 BP 139 EP 147 DI 10.1002/jrs.4427 PG 9 WC Spectroscopy SC Spectroscopy GA 289MR UT WOS:000329687100020 ER PT J AU Widmer-Cooper, A Geissler, P AF Widmer-Cooper, Asaph Geissler, Phillip TI Orientational Ordering of Passivating Ligands on CdS Nanorods in Solution Generates Strong Rod-Rod Interactions SO NANO LETTERS LA English DT Article DE Nanoparticle; ligand; self-assembled monolayer; surface forces; self-assembly; solution ID SELF-ASSEMBLED MONOLAYERS; MOLECULAR-DYNAMICS SIMULATION; SUM-FREQUENCY GENERATION; GOLD CLUSTER MOLECULES; SEMICONDUCTOR NANORODS; NANOPARTICLES; SURFACE; SUPERLATTICES; LIQUID; NANOCRYSTALLITES AB We present the first nearly atomistic molecular dynamics study of nanorod-nanorod association in explicit solvent, showing that inter-rod forces can be dominated by microscopic factors absent in common continuum descriptions. Specifically, we find that alkane ligands on faceted CdS nanorods in n-hexane undergo a temperature-dependent order-disorder transition akin to that of self-assembled monolayers on macroscopic substrates. This collective ligand alignment organizes nearby solvent molecules, strongly influencing the statistics of rod rod separation. The strong temperature dependence of this mechanism could be exploited in the laboratory to manipulate and optimize the assembly of ordered structures. C1 [Widmer-Cooper, Asaph] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia. [Geissler, Phillip] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Widmer-Cooper, Asaph; Geissler, Phillip] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Geissler, Phillip] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Widmer-Cooper, A (reprint author), Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia. EM asaph.widmer-cooper@sydney.edu.au RI Widmer-Cooper, Asaph/E-6923-2010 OI Widmer-Cooper, Asaph/0000-0001-5459-6960 FU Helios Solar Energy Research Center; Office of Science, Office of Basic Energy Sciences, Materials Sciences, and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Energy Research Scientific Computing Center; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Australian Research Council FX This work was funded by the Helios Solar Energy Research Center, which is 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 and was supported by generous grants of computer time from 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. A.W. also acknowledges support from the Australian Research Council in the form of a fellowship during the latter stages of this project. NR 63 TC 15 Z9 15 U1 2 U2 92 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 57 EP 65 DI 10.1021/nl403067p 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 288BJ UT WOS:000329586700010 PM 24295449 ER PT J AU Choi, JJ Yang, XH Norman, ZM Billinge, SJL Owen, JS AF Choi, Joshua J. Yang, Xiaohao Norman, Zachariah M. Billinge, Simon J. L. Owen, Jonathan S. TI Structure of Methylammonium Lead Iodide Within Mesoporous Titanium Dioxide: Active Material in High-Performance Perovskite Solar Cells SO NANO LETTERS LA English DT Article DE Metal-organic perovskite; structure; pair distribution function; X-ray diffraction; disordered structures ID PAIR DISTRIBUTION FUNCTION; ORGANOMETAL HALIDE PEROVSKITES; TOTAL SCATTERING; ATOMIC-STRUCTURE; NANOPARTICLES; EFFICIENT; CH3NH3PBI3; (CH3NH3)PBI3; DIFFRACTION; TRANSPORT AB We report the structure of methylammonium lead(II) iodide perovskite in mesoporous TiO2, as used in high-performance solar cells. Pair distribution function analysis of X-ray scattering reveals a two component nanostructure: one component with medium range crystalline order (30 atom %) and another with only local structural coherence (70 atom %). The nanostructuring correlates with a blueshift of the absorption onset and increases the photoluminescence. Our findings underscore the importance of fully characterizing and controlling the structure for improved solar cell efficiency. C1 [Choi, Joshua J.; Norman, Zachariah M.; Owen, Jonathan S.] Columbia Univ, Dept Chem, New York, NY 10027 USA. [Yang, Xiaohao; Billinge, Simon J. L.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Billinge, Simon J. L.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Billinge, SJL (reprint author), Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. EM sb2896@columbia.edu; jso2115@columbia.edu OI Owen, Jonathan/0000-0001-5502-3267 FU Center for Re-Defining Photovoltaic Efficiency Through Molecule Scale Control, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001085]; U.S. Department of Energy, Division of Materials Sciences and Division of Chemical Sciences [DE-AC02-98CH10886] FX We thank Dr. Abraham Wolcott for critical reading of the manuscript. This work was supported by the Center for Re-Defining Photovoltaic Efficiency Through Molecule Scale Control, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001085. X-ray experiments were carried out at the National Synchrotron Light Source, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Division of Materials Sciences and Division of Chemical Sciences, DE-AC02-98CH10886. NR 68 TC 109 Z9 109 U1 9 U2 478 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 127 EP 133 DI 10.1021/nl403514x 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 288BJ UT WOS:000329586700021 PM 24266720 ER PT J AU Han, XG Liu, Y Jia, Z Chen, YC Wan, JY Weadock, N Gaskell, KJ Li, T Hu, LB AF Han, Xiaogang Liu, Yang Jia, Zheng Chen, Yu-Chen Wan, Jiayu Weadock, Nicholas Gaskell, Karen J. Li, Teng Hu, Liangbing TI Atomic-Layer-Deposition Oxide Nanoglue for Sodium Ion Batteries SO NANO LETTERS LA English DT Article DE Nanoglue; atomic-layer-deposition; tin anode; ionic conductivity; Na-ion battery anode; Al2O3 ID ELECTRON-MICROSCOPY OBSERVATION; ELECTROCHEMICAL LITHIATION/DELITHIATION; ENERGY-STORAGE; SNO2 NANOWIRE; ANODES; SILICON; LI; LITHIATION; TIN; EVOLUTION AB Atomic-layer-deposition (ALD) coatings have been increasingly used to improve battery performance. However, the electrochemical and mechanistic roles remain largely unclear, especially for ALD coatings on electrodes that undergo significant volume changes (up to 100%) during charging/discharging. Here we investigate an anode consisting of tin nanoparticles (SnNPs) with an ALD-Al2O3 coating. For the first time, in situ transmission electron microscopy unveiled the dynamic mechanical protection of the ALD-Al2O3 coating by coherently deforming with the SnNPs under the huge volume changes during charging/discharging. Battery tests in coin-cells further showed the ALD-Al2O3 coating remarkably boosts the cycling performance of the Sn anodes, comparing with those made of bare SnNPs. Chemomechanical simulations clearly revealed that a bare SnNP debonds and falls off the underlying substrate upon charging, and by contrast the ALD-Al2O3 coating, like ion-conductive nanoglue, robustly anchors the SnNP anode to the substrate during charging/discharging, a key to improving battery cycle performance. C1 [Han, Xiaogang; Chen, Yu-Chen; Wan, Jiayu; Weadock, Nicholas; Hu, Liangbing] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. [Liu, Yang] Sandia Natl Labs, Ctr Integrated Nanotechnol CINT, Albuquerque, NM 87185 USA. [Jia, Zheng; Li, Teng] Univ Maryland, Dept Mech Engn, College Pk, MD 20742 USA. [Gaskell, Karen J.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. RP Li, T (reprint author), Univ Maryland, Dept Mech Engn, College Pk, MD 20742 USA. EM LiT@umd.edu; binghu@umd.edu RI Li, Teng/B-1585-2008; Gaskell, Karen/H-8270-2014; Hu, Liangbing/N-6660-2013; Han, Xiaogang/D-6430-2015 OI Li, Teng/0000-0001-6252-561X; Han, Xiaogang/0000-0002-4785-6506 FU Nanostructures for Electrical Energy Storage (NEES), an Energy Frontier Research Center (EFRC); U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DESC0001160]; NSF [CMMI 1069076, 1129826]; University of Maryland; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work has been supported by Nanostructures for Electrical Energy Storage (NEES), an Energy Frontier Research Center (EFRC) funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DESC0001160. In addition, Z.J. and T.L. performed chemo-mechanical simulations with additional support from NSF Grants CMMI 1069076 and 1129826. L.H. acknowledges startup support from the University of Maryland. We also thank Professor Peter Kofinas for providing access to a high-precision microbalance, the Maryland NanoCenter for the use of its FabLab and NispLab infrastructure, and the Surface Analysis Center for analytical support. Part of this Work was carried out using facilities at the Sandia-Los Alamos Center for Integrated Nanotechnologies (CINT), a U.S. Department of Energy, Office of Basic Energy Science user facility. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 45 TC 54 Z9 55 U1 26 U2 218 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 139 EP 147 DI 10.1021/nl4035626 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 288BJ UT WOS:000329586700023 PM 24283393 ER PT J AU Li, B Gu, M Nie, ZM Wei, XL Wang, CM Sprenkle, V Wang, W AF Li, Bin Gu, Meng Nie, Zimin Wei, Xiaoliang Wang, Chongmin Sprenkle, Vincent Wang, Wei TI Nanorod Niobium Oxide as Powerful Catalysts for an All Vanadium Redox Flow Battery SO NANO LETTERS LA English DT Article DE Energy storage; redox flow battery; catalysts; electrode; vanadium; nanorod ID GRAPHITE ELECTRODE MATERIALS; ENERGY-STORAGE; CHEMICAL-MODIFICATION; POSITIVE ELECTRODE; CARBON NANOTUBE; GRAPHENE OXIDE; FELT; NB2O5 AB A powerful low-cost electrocatalyst, nanorod Nb2O5, is synthesized using the hydrothermal method with monoclinic phases and simultaneously deposited on the surface of a graphite felt (GF) electrode in an all vanadium flow battery (VRB). Cyclic voltammetry (CV) study confirmed that Nb2O5 has catalytic effects toward redox couples of V(II)/V(III) at the negative side and V(IV)/V(V) at the positive side to facilitate the electrochemical kinetics of the vanadium redox reactions. Because of poor conductivity of Nb2O5, the performance of the Nb2O5 loaded electrodes is strongly dependent on the nanosize and uniform distribution of catalysts on GF surfaces. Accordingly, an optimal amount of W-doped Nb2O5 nanorods with minimum agglomeration and improved distribution on GF surfaces are established by adding water-soluble compounds containing tungsten (W) into the precursor solutions. The corresponding energy efficiency is enhanced by similar to 10.7% at high current density (150 mA.cm(-2)) as compared with one without catalysts. Flow battery cyclic performance also demonstrates the excellent stability of the as prepared Nb2O5 catalyst enhanced electrode. These results suggest that Nb2O5-based nanorods, replacing expensive noble metals, uniformly decorating GFs holds great promise as high-performance electrodes for VRB applications. C1 [Li, Bin; Gu, Meng; Nie, Zimin; Wei, Xiaoliang; Wang, Chongmin; Sprenkle, Vincent; Wang, Wei] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Wang, W (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM wei.wang@pnnl.gov RI Wang, Wei/F-4196-2010; Gu, Meng/B-8258-2013 OI Wang, Wei/0000-0002-5453-4695; FU U.S. Department of Energy's (DOE) Office of Electricity Delivery and Energy Reliability (OE) [57558]; DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RL01830] FX The authors would like to acknowledge financial support from the U.S. Department of Energy's (DOE) Office of Electricity Delivery and Energy Reliability (OE) (under Contract No. 57558). The S/TEM 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. Pacific Northwest National Laboratory is a multiprogram national laboratory operated by Battelle for DOE under Contract DE-AC05-76RL01830. NR 38 TC 54 Z9 55 U1 24 U2 182 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 158 EP 165 DI 10.1021/nl403674a 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 288BJ UT WOS:000329586700026 PM 24279888 ER PT J AU Lin, YY Wu, ZL Wen, JG Poeppelmeier, KR Marks, LD AF Lin, Yuyuan Wu, Zili Wen, Jianguo Poeppelmeier, Kenneth R. Marks, Laurence D. TI Imaging the Atomic Surface Structures of CeO2 Nanoparticles SO NANO LETTERS LA English DT Article DE CeO2; atomic surface structures; aberration corrected HREM; nanocube; nanoparticle catalysis ID OXYGEN VACANCIES; MICROSCOPIC OBSERVATIONS; CERIA NANOPARTICLES; ELECTRON-MICROSCOPE; CEO2(111) SURFACES; CATALYTIC-ACTIVITY; HIGH-RESOLUTION; IN-SITU; TEMPERATURE; OXIDATION AB Atomic surface structures of CeO2 nanoparticles are under debate owing to the lack of clear experimental determination of the oxygen atom positions. In this study, with oxygen atoms clearly observed using aberration-corrected high-resolution electron microscopy, we determined the atomic structures of the (100), (110), and (111) surfaces of CeO2 nanocubes. The predominantly exposed (100) surface has a mixture of Ce, O, and reduced CeO terminations, underscoring the complex structures of this polar surface that previously was often oversimplified. The (110) surface shows "sawtooth-like" (111) nanofacets and flat CeO2-x terminations with oxygen vacancies. The (111) surface has an 0 termination. These findings can be extended to the surfaces of differently shaped CeO2 nanoparticles and provide insight about face-selective catalysis. C1 [Lin, Yuyuan; Marks, Laurence D.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Wu, Zili] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Wu, Zili] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Wen, Jianguo] Argonne Natl Lab, Electron Microscopy Ctr, Argonne, IL 60439 USA. [Poeppelmeier, Kenneth R.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. RP Lin, YY (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. EM YuyuanLin2014@u.northwestern.edu; krp@northwestern.edu; l-marks@northwestern.edu RI Marks, Laurence/B-7527-2009; Wu, Zili/F-5905-2012 OI Wu, Zili/0000-0002-4468-3240 FU Northwestern University Institute for Catalysis in Energy Processes (ICEP) [DOE DE-FG02-03-ER15457]; UChicago Argonne, LLC. [DE-AC02-06CH11357]; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX We acknowledge funding from Northwestern University Institute for Catalysis in Energy Processes (ICEP) on Grant DOE DE-FG02-03-ER15457 (Y.L., K.R.P., and L.D.M.). The electron microscopy was performed at the Electron Microscopy Center for Materials Research at Argonne National Laboratory, a U.S. Department of Energy Office of Science Laboratory operated under Contract No. DE-AC02-06CH11357 by UChicago Argonne, LLC. The synthesis of CeO2 nanoparticles and the IR work were conducted at Oak Ridge National Laboratory and sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. Part of the synthesis and IR work were conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 58 TC 38 Z9 38 U1 19 U2 161 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 191 EP 196 DI 10.1021/nl403713b PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 288BJ UT WOS:000329586700030 PM 24295383 ER PT J AU Shao, YY Gu, M Li, XL Nie, ZM Zuo, PJ Li, GS Liu, TB Xiao, J Cheng, YW Wang, CM Zhang, JG Liu, J AF Shao, Yuyan Gu, Meng Li, Xiaolin Nie, Zimin Zuo, Pengjian Li, Guosheng Liu, Tianbiao Xiao, Jie Cheng, Yingwen Wang, Chongmin Zhang, Ji-Guang Liu, Jun TI Highly Reversible Mg Insertion in Nanostructured Bi for Mg Ion Batteries SO NANO LETTERS LA English DT Article DE Energy storage; magnesium battery; anode; bismuth nanotube; insertion ID RECHARGEABLE MAGNESIUM BATTERIES; LITHIUM BATTERIES; ELECTROLYTE-SOLUTIONS; CATHODE MATERIALS; ELECTROCHEMICAL-BEHAVIOR; ANODE MATERIAL; POSITIVE ELECTRODE; LI-BATTERIES; PERFORMANCE; CAPACITY AB Rechargeable magnesium batteries have attracted wide attention for energy storage. Currently, most studies focus on Mg metal as the anode, but this approach is still limited by the properties of the electrolyte and poor control of the Mg plating/stripping processes. This paper reports the synthesis and application of Bi nanotubes as a high-performance anode material for rechargeable Mg ion batteries. The nanostructured Bi anode delivers a high reversible specific capacity (350 mAh/g(Bi) or 3430 mAh/cm(Bi)(3)), excellent stability, and high Coulombic efficiency (95% initial and very close to 100% afterward). The good performance is attributed to the unique properties of in situ formed, interconnected nanoporous bismuth. Such nanostructures can effectively accommodate the large volume change without losing electric contact and significantly reduce diffusion length for Mg2+. Significantly, the nanostructured Bi anode can be used with conventional electrolytes which will open new opportunities to study Mg ion battery chemistry and further improve its properties. C1 [Shao, Yuyan; Gu, Meng; Li, Xiaolin; Nie, Zimin; Zuo, Pengjian; Li, Guosheng; Liu, Tianbiao; Xiao, Jie; Cheng, Yingwen; Wang, Chongmin; Zhang, Ji-Guang; Liu, Jun] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Shao, YY (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM yuyan.shao@pnnl.gov; jun.liu@pnnl.gov RI Shao, Yuyan/A-9911-2008; Liu, Tianbiao/A-3390-2011; Cheng, Yingwen/B-2202-2012; Gu, Meng/B-8258-2013 OI Shao, Yuyan/0000-0001-5735-2670; Cheng, Yingwen/0000-0002-0778-5504; FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC020105-FWP12152]; Pacific Northwest National Laboratory (PNNL) Laboratory Directed Research and Development program; Department of Energy's Office of Biological and Environmental Research FX This work is supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award KC020105-FWP12152. G.L. and T.L. would like to acknowledge the support from Pacific Northwest National Laboratory (PNNL) Laboratory Directed Research and Development program for synthesizing the cathode and understanding the electrolyte. The TEM and XRD work were performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL. PNNL is a multiprogram national laboratory operated for DOE by Battelle. NR 60 TC 42 Z9 42 U1 22 U2 258 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 255 EP 260 DI 10.1021/nl403874y PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 288BJ UT WOS:000329586700041 PM 24279987 ER PT J AU Ge, MY Lu, YH Ercius, P Rong, JP Fang, X Mecklenburg, M Zhou, CW AF Ge, Mingyuan Lu, Yunhao Ercius, Peter Rong, Jiepeng Fang, Xin Mecklenburg, Matthew Zhou, Chongwu TI Large-Scale Fabrication, 3D Tomography, and Lithium-Ion Battery Application of Porous Silicon SO NANO LETTERS LA English DT Article DE Cost-efficient; porous silicon; lithium-ion battery; 3D tomography ID LONG CYCLE LIFE; ANODES; SI; CHALLENGES; STORAGE; NANOPARTICLES; NANOWIRES AB Recently, silicon-based lithium-ion battery anodes have shown encouraging results, as they can offer high capacities and long cyclic lifetimes. The applications of this technology are largely impeded by the complicated and expensive approaches in producing Si with desired nanostructures. We report a cost-efficient method to produce nanoporous Si particles from metallurgical Si through ball-milling and inexpensive stain-etching. The porosity of porous Si is derived from particle's three-dimensional reconstructions by scanning transmission electron microscopy (STEM) tomography, which shows the particles' highly porous structure when etched under proper conditions. Nanoporous Si anodes with a reversible capacity of 2900 mAh/g was attained at a charging rate of 400 mA/g, and a stable capacity above 1100 mAh/g was retained for extended 600 cycles tested at 2000 mA/g. The synthetic route is low-Cost and scalable for mass production, promising Si as a potential anode material for the next-generation lithium-ion batteries with enhanced capacity and energy density. C1 [Ge, Mingyuan; Rong, Jiepeng; Fang, Xin; Zhou, Chongwu] Univ So Calif, Dept Elect Engn, Los Angeles, CA 90089 USA. [Ge, Mingyuan; Rong, Jiepeng; Fang, Xin; Zhou, Chongwu] Univ So Calif, Dept Chem Engn & Mat Sci, Los Angeles, CA 90089 USA. [Lu, Yunhao] Zhejiang Univ, Dept Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China. [Ercius, Peter] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA. [Mecklenburg, Matthew] Univ So Calif, Ctr Electron Microscopy & Microanal, Los Angeles, CA 90089 USA. RP Zhou, CW (reprint author), Univ So Calif, Dept Elect Engn, Los Angeles, CA 90089 USA. RI Zhou, Chongwu/F-7483-2010; Rong, Jiepeng/B-3624-2015; Fang, Xin/P-8002-2015; Foundry, Molecular/G-9968-2014; Lu, Yunhao/N-4555-2016 FU University of Southern California; National Center for Electron Microscopy, Lawrence Berkeley Laboratory; U.S. Department of Energy [DE-AC02-05CH11231]; National Natural Science Foundation of China [11004171] FX We acknowledge the funding support from the University of Southern California. A portion of the images and data used in this article were acquired at The Center for Electron Microscopy and Microanalysis, University of Southern California. We acknowledge support from the National Center for Electron Microscopy, Lawrence Berkeley Laboratory, which is supported by the U.S. Department of Energy under Contract DE-AC02-05CH11231. Y.L. thanks the funding support from National Natural Science Foundation of China (11004171). NR 36 TC 55 Z9 55 U1 22 U2 238 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 261 EP 268 DI 10.1021/nl403923s 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 288BJ UT WOS:000329586700042 PM 24279924 ER PT J AU Woehl, TJ Park, C Evans, JE Arslan, I Ristenpart, WD Browning, ND AF Woehl, Taylor J. Park, Chiwoo Evans, James E. Arslan, Ilke Ristenpart, William D. Browning, Nigel D. TI Direct Observation of Aggregative Nanoparticle Growth: Kinetic Modeling of the Size Distribution and Growth Rate SO NANO LETTERS LA English DT Article DE In situ TEM; liquid cell TEM; nanoparticle synthesis; nanoparticle aggregation; growth mechanism ID TRANSMISSION ELECTRON-MICROSCOPY; IN-SITU; GOLD NANOPARTICLES; NANOCRYSTAL GROWTH; SILVER NANOPARTICLES; LIQUID; PHASE; DIFFUSION; SHAPE; VISUALIZATION AB Direct observations of solution-phase nanoparticle growth using in situ liquid transmission electron microscopy (TEM) have demonstrated the importance of "non-classical" growth mechanisms, such as aggregation and coalescence, on the growth and final morphology of nanocrystals at the atomic and single nanoparticle scales. To date, groups have quantitatively interpreted the mean growth rate of nanoparticles in terms of the Lifshitz-Slyozov-Wagner (LSW) model for Ostwald ripening, but less attention has been paid to modeling the corresponding particle size distribution. Here we use in situ fluid stage scanning TEM to demonstrate that silver nanoparticles grow by a length-scale dependent mechanism, where individual nanoparticles grow by monomer attachment but ensemble-scale growth is dominated by aggregation. Although our observed mean nanoparticle growth rate is consistent with the LSW model, we show that the corresponding particle size distribution is broader and more symmetric than predicted by LSW. Following direct observations of aggregation, we interpret the ensemble-scale growth using Smoluchowski kinetics and demonstrate that the Smoluchowski model quantitatively captures the mean growth rate and particle size distribution. C1 [Woehl, Taylor J.; Ristenpart, William D.; Browning, Nigel D.] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Park, Chiwoo] Florida State Univ, Dept Ind & Mfg Engn, Tallahassee, FL 32306 USA. [Evans, James E.; Arslan, Ilke; Browning, Nigel D.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Woehl, TJ (reprint author), US DOE, Div Mat Sci & Engn, Ames Lab, Ames, IA 50011 USA. EM tjwoehl@ameslab.gov OI Browning, Nigel/0000-0003-0491-251X FU NIH [5RC1GM091755]; DOE [DE-FG02-03ER46057]; Presidential Early Career Award for Scientists and Engineers; UC Lab Fee Program; UC Academic Senate; FSU COFRS Award [032968]; Ralph E. Powe Junior Faculty Enhancement Award; Chemical Imaging Initiative at Pacific Northwest National Laboratory [DE-AC05-76RL01830]; Department of Energy's Office of Biological and Environmental Research; [NSF-CMMI-1334012] FX The authors thank Brad Hamlin for useful discussions on image and data analysis, Jim Evans for useful discussions on nanoparticle growth mechanisms, and Can Dutcher for use of her particle diffusivity code. J.E.E. and N.D.B. acknowledge NIH funding support from Grant 5RC1GM091755. N.D.B. acknowledges DOE funding support from Grant DE-FG02-03ER46057. I.A. acknowledges support from the Presidential Early Career Award for Scientists and Engineers. Support for T.J.W. was provided by the UC Lab Fee Program and the UC Academic Senate. C.P. acknowledges support from the FSU COFRS Award 032968, the Ralph E. Powe Junior Faculty Enhancement Award, and NSF-CMMI-1334012. A portion of this work is part of the Chemical Imaging Initiative at Pacific Northwest National Laboratory under Contract DE-AC05-76RL01830 operated for DOE by Battelle. It was conducted under the Laboratory Directed Research and Development Program at PNNL. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 58 TC 45 Z9 45 U1 25 U2 202 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 373 EP 378 DI 10.1021/nl4043328 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 288BJ UT WOS:000329586700059 PM 24325680 ER PT J AU Zhang, Q Shu, XZ Lucas, JM Toste, FD Somorjai, GA Aivisatos, AP AF Zhang, Qiao Shu, Xing-Zhong Lucas, J. Matthew Toste, F. Dean Somorjai, Gabor A. Aivisatos, A. Paul TI Inorganic Micelles as Efficient and Recyclable Micellar Catalysts SO NANO LETTERS LA English DT Article DE Inorganic micelle; silica; catalysis; hollow structure ID MESOPOROUS SILICA; CORE-SHELL; NANOPARTICLES; NANOSPHERES; WATER; DERIVATIVES; CONVERSION; PARTICLES; ALCOHOLS; BROMIDES AB An "inorganic micelle" structure that has a hydrophilic cavity and hydrophobic surface has been synthesized. The inorganic micelles possess large surface area and controllable hydrophobic/hydrophilic interface. It shows high catalytic efficiency and great recyclability in the bromination of alcohols. This work suggests that inorganic micelles may be suitable for selective organic syntheses as well as industrial applications and demonstrates the value of translating nanostructure design from organic to inorganic. C1 [Zhang, Qiao; Shu, Xing-Zhong; Toste, F. Dean; Somorjai, Gabor A.; Aivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Zhang, Qiao; Somorjai, Gabor A.; Aivisatos, A. Paul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Shu, Xing-Zhong; Toste, F. Dean] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Lucas, J. Matthew] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. RP Toste, FD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM fdtoste@berkeley.edu; somorjai@berkeley.edu; alivis@berkeley.edu RI Zhang, Qiao/C-2251-2008; shu, xing-zhong/B-9522-2013; Alivisatos , Paul /N-8863-2015; OI Zhang, Qiao/0000-0001-9682-3295; shu, xing-zhong/0000-0002-0961-1508; Alivisatos , Paul /0000-0001-6895-9048; Toste, F. Dean/0000-0001-8018-2198 FU Dow Chemical Company [20120984]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001293] FX We thank the financial support from the Dow Chemical Company through funding for the Core-Shell Catalysis Project, contract #20120984 to University of California, Berkeley. J.M.L. is supported as part of the Light-Material Interactions in Energy Conversion, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-SC0001293. We are grateful to Dr. Y. Surendranath and Dr. E. Gross for helpful discussions. NR 34 TC 20 Z9 20 U1 2 U2 50 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2014 VL 14 IS 1 BP 379 EP 383 DI 10.1021/nl4045372 PG 5 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 288BJ UT WOS:000329586700060 PM 24313732 ER PT J AU Li, Z Okasinski, JS Almer, JD Ren, Y Zuo, XB Sun, YG AF Li, Zheng Okasinski, John S. Almer, Jonathan D. Ren, Yang Zuo, Xiaobing Sun, Yugang TI Quantitative determination of fragmentation kinetics and thermodynamics of colloidal silver nanowires by in situ high-energy synchrotron X-ray diffraction SO NANOSCALE LA English DT Article ID POLYMER COMPOSITE ELECTRODES; PHASE-CHANGE; WAVE-GUIDES; NANOPARTICLES; TRANSPARENT; NETWORKS; DEVICES AB Colloidal silver nanowires become instable and tend to fragment into shortened nanorods and nanoparticles at elevated temperatures. Such morphological variations are associated with the transformation of crystalline structures from the body-centered tetragonal (b.c.t.) lattices into the facecentered cubic (f.c.c.) ones. The crystalline phase transformation has been probed in real time with an in situ technique based on time-resolved high-energy synchrotron X-ray diffraction. Comprehensive analysis of the in situ measurements provides, for the first time, the quantitative understanding of kinetics and thermodynamics involved in the fragmentation of the colloidal silver nanowires. C1 [Li, Zheng; Sun, Yugang] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Okasinski, John S.; Almer, Jonathan D.; Ren, Yang; Zuo, Xiaobing] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Zuo, XB (reprint author), Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. EM zuox@aps.anl.gov; ygsun@anl.gov RI Sun, Yugang /A-3683-2010; Li, Zheng/L-1355-2016 OI Sun, Yugang /0000-0001-6351-6977; Li, Zheng/0000-0001-5281-8101 FU Center for Nanoscale Materials; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC0206CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was performed at the Center for Nanoscale Materials, a U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract no. DE-AC0206CH11357. Use of Advanced Photon Source (1-ID-C, 12-ID-B) and Electron Microscopy Center for Materials Research at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. NR 40 TC 8 Z9 8 U1 1 U2 21 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2014 VL 6 IS 1 BP 365 EP 370 DI 10.1039/c3nr04368a PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 275JV UT WOS:000328673000042 PM 24201971 ER PT J AU Chen, JH Shao, M Xiao, K Rondinone, AJ Loo, YL Kent, PRC Sumpter, BG Li, DW Keum, JK Diemer, PJ Anthony, JE Jurchescu, OD Huang, JS AF Chen, Jihua Shao, Ming Xiao, Kai Rondinone, Adam J. Loo, Yueh-Lin Kent, Paul R. C. Sumpter, Bobby G. Li, Dawen Keum, Jong K. Diemer, Peter J. Anthony, John E. Jurchescu, Oana D. Huang, Jingsong TI Solvent-type-dependent polymorphism and charge transport in a long fused-ring organic semiconductor SO NANOSCALE LA English DT Article ID FIELD-EFFECT TRANSISTORS; THIN-FILM TRANSISTORS; PHASE-TRANSITION; POLYMER HETERONUCLEI; ALPHA-SEXITHIOPHENE; PENTACENE; ANTHRADITHIOPHENE; OLIGOTHIOPHENES; TEMPERATURE; PERFORMANCE AB Crystalline polymorphism of organic semiconductors is among the critical factors in determining the structure and properties of the resultant organic electronic devices. Herein we report for the first time a solvent-type-dependent polymorphism of a long fused-ring organic semiconductor and its crucial effects on charge transport. A new polymorph of 5,11-bis(triethylsilylethynyl)anthradithiophene (TES ADT) is obtained using solvent-assisted crystallization, and the crystalline polymorphism of TES ADT thin films is correlated with their measured hole mobilities. The best-performing organic thin film transistors of the two TES ADT polymorphs show subthreshold slopes close to 1 V dec (1), and threshold voltages close to zero, indicating that the density of traps at the semiconductor-dielectric interface is negligible in these devices and the observed up to 10-fold differences in hole mobilities of devices fabricated with different solvents are largely resultant from the presence of two TES ADT polymorphs. Moreover, our results suggest that the best-performing TES ADT devices reported in the literature correspond to the new polymorph identified in this study, which involves crystallization from a weakly polar solvent (such as toluene and chloroform). C1 [Chen, Jihua; Shao, Ming; Xiao, Kai; Rondinone, Adam J.; Kent, Paul R. C.; Sumpter, Bobby G.; Keum, Jong K.; Huang, Jingsong] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Loo, Yueh-Lin] Princeton Univ, Dept Chem & Biol Engn, Princeton, NJ 08544 USA. [Li, Dawen] Univ Alabama, Dept Elect & Comp Engn, Ctr Mat Informat Technol, Tuscaloosa, AL 35487 USA. [Diemer, Peter J.; Jurchescu, Oana D.] Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA. [Anthony, John E.] Univ Kentucky, Dept Chem, Lexington, KY 40506 USA. [Kent, Paul R. C.; Sumpter, Bobby G.; Huang, Jingsong] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Chen, JH (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM chenj1@ornl.gov; jurchescu@wfu.edu RI Kent, Paul/A-6756-2008; Chen, Jihua/F-1417-2011; Sumpter, Bobby/C-9459-2013; Rondinone, Adam/F-6489-2013; Huang, Jingsong/A-2789-2008; Keum, Jong/N-4412-2015 OI Anthony, John/0000-0002-8972-1888; Kent, Paul/0000-0001-5539-4017; Chen, Jihua/0000-0001-6879-5936; Sumpter, Bobby/0000-0001-6341-0355; Rondinone, Adam/0000-0003-0020-4612; Huang, Jingsong/0000-0001-8993-2506; Keum, Jong/0000-0002-5529-1373 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; NSF [ECCS-1151140, EPS -1158862]; National Science Foundation [ECCS-1102275, ECCS-1254757] FX This research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The computational work used the resources of the National Energy Research Scientific Computing Center, which are supported by the Office of Science of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. JC appreciates a web-based electron diffraction simulation software developed in Prof. J. M. Zuo's lab (J.M. Zuo and J.C. Mabon, Web-based Electron Microscopy Application Software: Web-EMAPS, Microsc Microanal 10 (Suppl 2), 2004; URL: http://emaps.mrl.uiuc.edu/). D.L. acknowledges partial support from NSF under award #ECCS-1151140 and # EPS -1158862. The work at WFU is supported by the National Science Foundation (ECCS-1102275 and ECCS-1254757). NR 47 TC 17 Z9 17 U1 5 U2 57 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2014 VL 6 IS 1 BP 449 EP 456 DI 10.1039/c3nr04341j PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 275JV UT WOS:000328673000053 PM 24217182 ER PT J AU Petkov, V Ren, Y Shan, SY Luo, J Zhong, CJ AF Petkov, Valeri Ren, Yang Shan, Shiyao Luo, Jin Zhong, Chuan-Jian TI A distinct atomic structure-catalytic activity relationship in 3-10 nm supported Au particles SO NANOSCALE LA English DT Article ID CO OXIDATION; GOLD NANOPARTICLES; METAL-CATALYSTS; IN-SITU; SIZE; REACTIVITY; SURFACES; AU/TIO2; NOBLE; ACTIVATION AB Bulk Au is very inert but Au nanoparticles less than 5 nm in size have been found to be catalytically active for several reactions, in particular for low-temperature oxidation of CO. Using high-energy X-ray diffraction coupled with atomic pair distribution function analysis and computer simulations we determine the structure of 3 nm and 10 nm Au particles supported on titania and silica as typical representatives of reducible and irreducible supports, respectively. We find that the synthesis protocol adopted in our work affects strongly and differently the structure of the Au nanoparticles on the different supports. This leads to clearly distinct dependences of the catalytic activity of the nanoparticles on their size. In the case of the silica support the catalytic activity of Au nanoparticles increases and in the case of the titania support it decreases with decreasing nanoparticle size. The experimental results are considered in terms of current theoretical predictions and found to be in good accord with them. C1 [Petkov, Valeri] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA. [Ren, Yang] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Shan, Shiyao; Luo, Jin; Zhong, Chuan-Jian] SUNY Binghamton, Dept Chem, Binghamton, NY 13902 USA. RP Petkov, V (reprint author), Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA. EM petko1vg@cmich.edu; yren@anl.gov; cjzhong@binghamton.edu RI Zhong, Chuan-Jian/D-3394-2013 FU DOE [DESC0006877, DE-AC02-06CH11357] FX This work was supported by DOE Grant no. DESC0006877. Work at APS is supported by the DOE under Contract no. DE-AC02-06CH11357. NR 51 TC 13 Z9 13 U1 2 U2 40 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2014 VL 6 IS 1 BP 532 EP 538 DI 10.1039/c3nr05362h PG 7 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 275JV UT WOS:000328673000063 PM 24232747 ER PT J AU Regaldo, J Whitmore, D Knief, R von Estorff, U Varley, J AF Regaldo, Jacques Whitmore, David Knief, Ronald von Estorff, Ulrik Varley, James TI Recognizing training excellence SO NUCLEAR ENGINEERING INTERNATIONAL LA English DT Article C1 [Knief, Ronald] Sandia Natl Labs, Livermore, CA 94550 USA. NR 0 TC 1 Z9 1 U1 0 U2 0 PU WILMINGTON PUBL PI SIDCUP PA WILMINGTON HOUSE, MAIDSTONE RD, FOOTS CRAY, SIDCUP DA14 SHZ, KENT, ENGLAND SN 0029-5507 J9 NUCL ENG INT JI Nucl. Eng. Int. PD JAN PY 2014 VL 59 IS 714 BP 15 EP 15 PG 1 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 289LK UT WOS:000329683800004 ER PT J AU Goto, Y AF Goto, Yuji CA PHENIX Collaboration TI Inclusive cross section and single transverse-spin asymmetry of very forward neutron production at PHENIX SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article ID DEEP-INELASTIC SCATTERING; SPECTRA; HERA; ISR AB The cross section and x (F) dependence of A (N) of very forward neutron production in polarized p + p collisions at aes = 200 GeV were measured in the PHENIX experiment at RHIC. The measured cross sections were consistent with the x (F) scaling claimed by the ISR experiment. Significant negative A (N) was observed in the forward region, and no significant backward A (N) was observed. We also measured aes and p (T) dependence of A (N) of very forward neutron production at aes from 62.4 to 500 GeV. C1 [Goto, Yuji] RIKEN Nishina Ctr Accelerator Based Sci, Wako, Saitama 3510198, Japan. Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. RP Goto, Y (reprint author), RIKEN Nishina Ctr Accelerator Based Sci, Wako, Saitama 3510198, Japan. NR 8 TC 1 Z9 1 U1 0 U2 2 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 79 EP 81 DI 10.1134/S1063779614010390 PG 3 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100027 ER PT J AU Aghasyan, M Avakian, H AF Aghasyan, M. Avakian, H. TI Extracting TMDs from CLAS12 data SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB We present studies of double longitudinal spin asymmetries in semi-inclusive deep inelastic scattering using a new dedicated Monte Carlo generator, which includes quark intrinsic transverse momentum within the generalized parton model based on the fully differential cross section for the process. Additionally we employ Bessel-weighting to the MC events to extract transverse momentum dependent parton distribution functions and also discuss possible uncertainties due to kinematic correlation effects. C1 [Aghasyan, M.] LNF INFN, Frascati, Italy. [Avakian, H.] JLab, Newport News, VA 23606 USA. RP Aghasyan, M (reprint author), LNF INFN, Via E Fermi 40, Frascati, Italy. NR 6 TC 3 Z9 3 U1 0 U2 0 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 126 EP 128 DI 10.1134/S1063779614010031 PG 3 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100043 ER PT J AU Kageya, T AF Kageya, T. CA CLAS Collaboration TI Measurements of spin observables in pseudo-scalar meson photo-production using polarized neutrons in solid HD SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article DE spin; quark-model; HD ID CLAS AB A measurement of psuedo-scalar meson photo production from longitudinally polarized solid HD has been carried out with the CLAS at Thomas Jefferson National Accelerator Facility (Jlab) with circularly and linearly polarized photon beams. Its aim is to measure a complete set of spin observables for the neutron simultaneously from the same experiment. As a polarized neutron, deutron in HD was used. Preliminary asymmetries are shown for the pi(-) channel. C1 [Kageya, T.; CLAS Collaboration] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Kageya, T (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. EM kageya@jlab.org NR 4 TC 1 Z9 1 U1 0 U2 1 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 135 EP 137 DI 10.1134/S1063779614010444 PG 3 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100046 ER PT J AU Bazilevsky, A Fischer, W AF Bazilevsky, A. Fischer, W. TI Impact of 3D polarization profiles on spin-dependent measurements in colliding beam experiments SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB We derive the effect of 3-dimensional polarization profiles on the measured polarization in polarimeters, as well as the observed polarization and the polarization-weighted luminosity (figure of merit) in single and double spin measurements in colliding beam experiments. C1 [Bazilevsky, A.; Fischer, W.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Bazilevsky, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. NR 1 TC 0 Z9 0 U1 1 U2 1 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 257 EP 259 DI 10.1134/S1063779614010134 PG 3 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100084 ER PT J AU Makdisi, Y AF Makdisi, Yousef TI Thoughts on polarimetry for He-3 beams at RHIC SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB The Relativistic Heavy Ions Collider (RHIC) has accelerated polarized proton beams for physics since 2001. As part of the future eRHIC program and in order to enhance access to the down quark, a program to accelerate polarized He-3 in the AGS and RHIC is envisioned. To that end, a polarized He-3 source is being built at MIT. This will be installed on the BNL EBIS source in preparation for injection into the booster and AGS. As an early exercise, in June 2012, unpolarized He-3 beams have been accelerated in the AGS. This paper will peruse some potential ideas for He-3 polarimetry and calibration that could be utilized at the AGS as well as RHIC. The current proton polarimetry program serves as a guide. C1 Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11973 USA. RP Makdisi, Y (reprint author), Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11973 USA. EM Makdisi@bnl.gov FU U.S. Department of Energy [DE-AC02-98CH10886] FX This work is performed under Brookhaven Science Associates, LLC, contract no. DE-AC02-98CH10886 with the U.S. Department of Energy. NR 4 TC 0 Z9 0 U1 0 U2 1 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 268 EP 269 DI 10.1134/S1063779614010638 PG 2 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100088 ER PT J AU Podolyako, F Sorokin, I Vizgalov, I Zelenski, A Atoian, G Klenov, V AF Podolyako, F. Sorokin, I. Vizgalov, I. Zelenski, A. Atoian, G. Klenov, V. TI Studies of basic limitations on production, transport and acceleration of the high intensity polarized H- beam in the RHIC polarized ion source SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB Basic limitations on the high-intensity polarized H- ion beam production and transport were experimentally studied in charge-exchange collisions of the neutral atomic hydrogen beam in the Na-vaporjet ionizer cell. The energy dependence of space-charge effects on the beam instabilities and losses were studied and described in the model of synthetic H+ - H- beam transport. A xenon gas admixture to the H- ion production cell and beam transport line greatly improves the space-charge compensation, which is also successfully described in the simulations. These studies are the part of the polarized source upgrade project for RHIC. C1 [Podolyako, F.; Sorokin, I.; Vizgalov, I.] Natl Res Nucl Univ MEPhI, Moscow 115409, Russia. [Zelenski, A.; Atoian, G.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Klenov, V.] RAS, Inst Nucl Res, Moscow 117312, Russia. RP Podolyako, F (reprint author), Natl Res Nucl Univ MEPhI, Kashirskoye Sh 31, Moscow 115409, Russia. RI Sorokin, Ivan/B-1921-2016; Podolyako, Fedor/B-1965-2016 OI Podolyako, Fedor/0000-0003-2408-5486 NR 1 TC 0 Z9 0 U1 1 U2 7 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 273 EP 275 DI 10.1134/S106377961401081X PG 3 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100090 ER PT J AU Ptitsyn, V Khalil, N AF Ptitsyn, V. Khalil, N. TI Calculation of spin resonance harmonics in an accelerator with Snakes SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB In this work, the ASPIRRIN code has been extended to provide the calculation of resonance harmonics for the case of machine with Siberian Snakes and spin rotators. Examples are shown for RHIC accelerator, including the case of the configuration with six Snakes per RHIC ring. C1 [Ptitsyn, V.; Khalil, N.] Brookhaven Natl Lab, C AD, Upton, NY 11980 USA. [Khalil, N.] SUNY Stony Brook, Stony Brook, NY 11794 USA. RP Ptitsyn, V (reprint author), Brookhaven Natl Lab, C AD, Upton, NY 11980 USA. FU Brookhaven Science Associates, LLC [DE-AC02-98CH10886]; U.S. Dept. of Energy FX Work supported by Brookhaven Science Associates, LLC under Contract No. DE-AC02-98CH10886 with the U.S. Dept. of Energy. NR 1 TC 0 Z9 0 U1 0 U2 0 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 276 EP 278 DI 10.1134/S1063779614010821 PG 3 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100091 ER PT J AU Tvaskis, V Dutta, D Gaskell, D Narayan, A AF Tvaskis, V. Dutta, D. Gaskell, D. Narayan, A. TI Precise polarization measurements via detection of compton scattered electrons SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB The Qweak experiment at Jefferson Lab aims to make a 4% measurement of the parity-violating asymmetry in elastic scattering at very low Q (2) of a longitudinally polarized electron beam off a proton target. One of the dominant experimental systematic uncertainties in Qweak will result from determining the beam polarization. A new Compton polarimeter was installed in the fall of 2010 to provide a non-invasive and continuous monitoring of the electron beam polarization in Hall C at Jefferson Lab. The Compton-scattered electrons are detected in four planes of diamond micro-strip detectors. We have achieved the design goals of < 1% statistical uncertainty per hour and expect to achieve < 1% systematic uncertainty. C1 [Tvaskis, V.] Univ Manitoba, Winnipeg, MB R3T 2N2, Canada. [Dutta, D.; Narayan, A.] Mississippi State Univ, Mississippi State, MS 39762 USA. [Gaskell, D.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Tvaskis, V (reprint author), Univ Manitoba, Winnipeg, MB R3T 2N2, Canada. RI Narayan, Amrendra/Q-3243-2016 OI Narayan, Amrendra/0000-0003-3814-9559 NR 12 TC 0 Z9 0 U1 0 U2 1 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 285 EP 287 DI 10.1134/S1063779614011103 PG 3 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100094 ER PT J AU Pierce, J Maxwell, J Keith, C AF Pierce, J. Maxwell, J. Keith, C. TI Dynamically polarized target for the g(2)(p) and G(E)(p) experiments at Jefferson Lab SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB Recently, two experiments were concluded in Hall A at Jefferson Lab which utilized a newly assembled, solid, polarized hydrogen target. The primary components of the target are a new, high cooling power He-4 evaporation refrigerator, and a re-purposed, superconducting split-coil magnet. It has been used to polarize protons in irradiated NH3 at a temperature of 1 K and at fields of 2.5 and 5.0 tesla. Maximum polarizations of 55% and 95% were obtained at those fields, respectively. To satisfy the requirements of both experiments, the magnet had to be routinely rotated between angles of 0A degrees, 6A degrees, and 90A degrees with respect to the incident electron beam. C1 [Pierce, J.; Keith, C.] Jefferson Lab, Newport News, VA USA. [Maxwell, J.] MIT, Cambridge, MA 02139 USA. RP Pierce, J (reprint author), Jefferson Lab, Newport News, VA USA. OI Maxwell, James/0000-0003-2710-4646 NR 5 TC 0 Z9 0 U1 0 U2 0 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 303 EP 304 DI 10.1134/S1063779614010808 PG 2 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100099 ER PT J AU Zelenski, A Atoian, G Ritter, J Steski, D Podolyako, F Sorokin, I Vizgalov, I Klenov, V Zubets, V Davydenko, V Ivanov, A Kolmogorov, A AF Zelenski, A. Atoian, G. Ritter, J. Steski, D. Podolyako, F. Sorokin, I. Vizgalov, I. Klenov, V. Zubets, V. Davydenko, V. Ivanov, A. Kolmogorov, A. TI The RHIC polarized source upgrade SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB The RHIC polarized H- ion source is being upgraded to higher intensity and polarization for use in the RHIC polarization physics program at enhanced luminosity RHIC operation. The higher beam intensity will allow reduction of the longitudinal transverse beam emittance at injection to AGS to reduce polarization losses in AGS. There is also a planned RHIC luminosity upgrade by using the electron beam lens to compensate the beam-beam interaction at collision points. This upgrade is also essential for future BNL plans for a high-luminosity electron-proton (ion) Collider eRHIC. The basic limitations on the high-intensity H- ion beam production in charge-exchange collisions of the neutral atomic hydrogen beam in the Na-vapor jet ionizer cell were experimentally studied. C1 [Zelenski, A.; Atoian, G.; Ritter, J.; Steski, D.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Podolyako, F.; Sorokin, I.; Vizgalov, I.] MEPHI, Moscow, Russia. [Klenov, V.; Zubets, V.] INR, Moscow, Russia. [Davydenko, V.; Ivanov, A.; Kolmogorov, A.] Budker Inst Nucl Phys, Novosibirsk 630090, Russia. RP Zelenski, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. RI Sorokin, Ivan/B-1921-2016; Podolyako, Fedor/B-1965-2016 OI Podolyako, Fedor/0000-0003-2408-5486 NR 4 TC 0 Z9 0 U1 0 U2 5 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 308 EP 311 DI 10.1134/S1063779614011140 PG 4 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100101 ER PT J AU Avakian, H AF Avakian, H. TI Studies of the 3D structure of the proton at Jlab SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article ID VIRTUAL COMPTON-SCATTERING; BEAM-SPIN ASYMMETRIES; SEMIINCLUSIVE PION ELECTROPRODUCTION; GENERALIZED PARTON DISTRIBUTIONS; DRELL-YAN PROCESS; TRANSVERSE-MOMENTUM; DIS AB In recent years parton distributions, describing longitudinal momentum, helicity and transversity distributions of quarks and gluons, have been generalized to account also for transverse degrees of freedom. Two new sets of more general distributions, Transverse Momentum Distributions (TMDs) and Generalized Parton Distributions (GPDs) were introduced to describe transverse momentum and spatial distributions of partons. Great progress has been made since then in measurements of different Single Spin Asymmetries (SSAs) in semi-inclusive and hard exclusive processes, providing access to TMDs and GPDs, respectively. Studies of TMDs and GPDs are also among the main driving forces of the JLab 12 GeV upgrade project. C1 Jefferson Lab, Newport News, VA 23606 USA. RP Avakian, H (reprint author), Jefferson Lab, 12000 Jefferson Ave, Newport News, VA 23606 USA. NR 42 TC 0 Z9 0 U1 0 U2 1 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 312 EP 316 DI 10.1134/S1063779614010092 PG 5 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100102 ER PT J AU Kondratenko, AM Derbenev, YS Filatov, YN Lin, F Morozov, VS Kondratenko, MA Zhang, Y AF Kondratenko, A. M. Derbenev, Ya S. Filatov, Yu. N. Lin, F. Morozov, V. S. Kondratenko, M. A. Zhang, Y. TI Preservation and control of the proton and deuteron polarizations in the proposed electron-ion collider at Jefferson Lab SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article AB We propose a scheme of preserving the proton and deuteron beam polarizations during acceleration and storage in the proposed electron-ion collider at Jefferson Lab. This scheme allows one to provide both the longitudinal and transverse polarization orientations of the proton and deuteron beams at the interaction points of the figure-8 ion collider ring. We discuss questions of matching the polarization direction at all stages of the beam transport including the pre-booster, large booster and ion collider ring. C1 [Derbenev, Ya S.; Lin, F.; Morozov, V. S.; Zhang, Y.] Jefferson Lab, Newport News, VA 23606 USA. [Filatov, Yu. N.] Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Russia. [Kondratenko, A. M.; Kondratenko, M. A.] Sci & Tech Lab Zaryad, Novosibirsk 630090, Russia. RP Kondratenko, AM (reprint author), Sci & Tech Lab Zaryad, Novosibirsk 630090, Russia. RI Filatov, Yury/D-8894-2016 OI Filatov, Yury/0000-0002-4783-9079 NR 6 TC 0 Z9 0 U1 0 U2 0 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 323 EP 324 DI 10.1134/S1063779614010493 PG 2 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100105 ER PT J AU Balandin, VP Baskakov, AE Basilev, SN Brash, E Bushuev, YP Gavrishchuk, OP Glagolev, VV Jones, MK Kadykov, MG Khandaker, M Kirillov, DA Kiryushin, YT Kostyukhov, EV Kuzmin, NA Livanov, AN Manyakov, PK Martinska, G Meziane, M Movchan, SA Musinsky, J Pentchev, L Perdrisat, CF Piskunov, NM Povtoreiko, AA Punjabi, V Rukoyatkin, PA Shindin, RA Shutov, AV Shutova, NA Sitnik, IM Slepnev, VM Slepnev, IV Sychkov, SY Tomasi-Gustafsson, E Vasiliev, SE Vishnevsky, AV Yukaev, AI Urban, J Wojtsekhowski, B AF Balandin, V. P. Baskakov, A. E. Basilev, S. N. Brash, E. Bushuev, Yu P. Gavrishchuk, O. P. Glagolev, V. V. Jones, M. K. Kadykov, M. G. Khandaker, M. Kirillov, D. A. Kiryushin, Yu T. Kostyukhov, E. V. Kuzmin, N. A. Livanov, A. N. Manyakov, P. K. Martinska, G. Meziane, M. Movchan, S. A. Musinsky, J. Pentchev, L. Perdrisat, C. F. Piskunov, N. M. Povtoreiko, A. A. Punjabi, V. Rukoyatkin, P. A. Shindin, R. A. Shutov, A. V. Shutova, N. A. Sitnik, I. M. Slepnev, V. M. Slepnev, I. V. Sychkov, S. Ya Tomasi-Gustafsson, E. Vasiliev, S. E. Vishnevsky, A. V. Yukaev, A. I. Urban, J. Wojtsekhowski, B. TI Measurement of analyzing power for the reaction (p)over right arrow + CH2 at polarized proton momentum of 7.5 GeV/c (ALPOM2 proposal) SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article ID ELASTIC DP SCATTERING; DEUTERON BREAKUP; POLARIZATION TRANSFER; GEV/C; T-20 AB An accurate data base for the analyzing power of thick CH2 analyzers for high energy protons has been at the basis of several research efforts in a number of laboratories. Starting in the late eighties such data were collected at SATURNE in Saclay, and with the Synchrophasotron in Dubna, and led to an extensive program of study of polarization phenomena in pd interaction, either backward elastic scattering or breakup [1-6]. At about the same time it became evident that measuring polarization observables in elastic ep was going to be the best approach to determine the form factors of the proton, G (Ep) and G (Mp) , as had been predicted by Akhiezer and Rekalo [7]. C1 [Balandin, V. P.; Baskakov, A. E.; Basilev, S. N.; Bushuev, Yu P.; Gavrishchuk, O. P.; Glagolev, V. V.; Kadykov, M. G.; Kirillov, D. A.; Kiryushin, Yu T.; Kostyukhov, E. V.; Kuzmin, N. A.; Livanov, A. N.; Manyakov, P. K.; Movchan, S. A.; Musinsky, J.; Piskunov, N. M.; Povtoreiko, A. A.; Rukoyatkin, P. A.; Shindin, R. A.; Shutov, A. V.; Shutova, N. A.; Sitnik, I. M.; Slepnev, V. M.; Slepnev, I. V.; Sychkov, S. Ya; Vasiliev, S. E.; Vishnevsky, A. V.; Yukaev, A. I.] Joint Inst Nucl Res, Dubna 141980, Moscow Region, Russia. [Meziane, M.; Perdrisat, C. F.] Coll William & Mary, Williamsburg, VA 23187 USA. [Khandaker, M.; Punjabi, V.] Norfolk State Univ, Norfolk, VA 23504 USA. [Jones, M. K.; Pentchev, L.; Wojtsekhowski, B.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Brash, E.] Christopher Newport Univ, Newport News, VA 23606 USA. [Martinska, G.; Urban, J.] Safarik Univ, SK-04154 Kosice, Slovakia. [Tomasi-Gustafsson, E.] CEA Saclay, SPhn, IRFU, Saclay, France. [Tomasi-Gustafsson, E.] IPN Orsay, IN2P3, Orsay, France. RP Balandin, VP (reprint author), Joint Inst Nucl Res, Dubna 141980, Moscow Region, Russia. EM piskunov@jinr.ru NR 19 TC 1 Z9 1 U1 0 U2 5 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2014 VL 45 IS 1 BP 330 EP 332 DI 10.1134/S1063779614010109 PG 3 WC Physics, Particles & Fields SC Physics GA 284JA UT WOS:000329311100108 ER PT J AU Zhou, C Tian, J Wang, JL Zhang, DW Zhao, X Liu, Y Li, ZT AF Zhou, Cen Tian, Jia Wang, Ji-Liang Zhang, Dan-Wei Zhao, Xin Liu, Yi Li, Zhan-Ting TI A three-dimensional cross-linking supramolecular polymer stabilized by the cooperative dimerization of the viologen radical cation SO POLYMER CHEMISTRY LA English DT Article ID CHARGE-TRANSFER INTERACTIONS; HOST-GUEST COMPLEXATION; MOLECULAR RECOGNITION; METAL COORDINATION; CROWN-ETHER; BLOCK-COPOLYMERS; SHAPE-PERSISTENT; CHEMISTRY; DRIVEN; WATER AB Simply introducing four viologen units to a tetraphenylmethane framework causes the corresponding viologen radical cation to strongly dimerize intermolecularly, with the apparent equilibrium constant being increased by at least 7600 times, which drives the tetrahedral molecule to self-assemble into a three-dimensional (3D) supramolecular architecture in water. C1 [Zhou, Cen; Zhao, Xin] Chinese Acad Sci, Shanghai Inst Organ Chem, Shanghai 200032, Peoples R China. [Tian, Jia; Wang, Ji-Liang; Zhang, Dan-Wei; Li, Zhan-Ting] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China. [Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Zhao, X (reprint author), Chinese Acad Sci, Shanghai Inst Organ Chem, 345 Lingling Lu, Shanghai 200032, Peoples R China. EM xzhao@mail.sioc.ac.cn; yliu@lbl.gov; ztli@fudan.edu.cn RI Liu, yi/A-3384-2008; Tian, Jia/O-2758-2014; Foundry, Molecular/G-9968-2014 OI Liu, yi/0000-0002-3954-6102; Tian, Jia/0000-0001-6793-2804; FU National Natural Science Foundation [91227108, 921228203]; Ministry of Science and Technology of China [2013CB834500] FX We thank the National Natural Science Foundation (91227108, 921228203) and Ministry of Science and Technology of China (2013CB834500) for financial support. NR 66 TC 24 Z9 27 U1 3 U2 38 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9954 EI 1759-9962 J9 POLYM CHEM-UK JI Polym. Chem. PY 2014 VL 5 IS 2 BP 341 EP 345 DI 10.1039/c3py01006f PG 5 WC Polymer Science SC Polymer Science GA 275AL UT WOS:000328647200010 ER PT J AU Schwenzer, B Kerisit, SN Vijayakumar, M AF Schwenzer, Birgit Kerisit, Sebastien N. Vijayakumar, M. TI Anion pairs in room temperature ionic liquids predicted by molecular dynamics simulation, verified by spectroscopic characterization SO RSC ADVANCES LA English DT Article ID SUM-FREQUENCY GENERATION; ATOM FORCE-FIELD; RAMAN-SPECTROSCOPY; TRIFLUOROMETHANESULFONATE ANION; INFRARED-SPECTROSCOPY; IMIDAZOLIUM CATIONS; ORGANIC LIQUIDS; REACTION MEDIA; GAS-PHASE; FT-IR AB Molecular-level spectroscopic analyses of an aprotic and a protic room-temperature ionic liquid, BMIM OTf and BMIM HSO4, respectively, have been carried out with the aim of verifying molecular dynamics simulations that predict anion pair formation in these fluid structures. Fourier-transform infrared spectroscopy, Raman spectroscopy and nuclear magnetic resonance spectroscopy of various nuclei support the theoretically-determined average molecular arrangements. C1 [Schwenzer, Birgit; Kerisit, Sebastien N.; Vijayakumar, M.] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. RP Schwenzer, B (reprint author), Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. EM Vijay@pnnl.gov RI Murugesan, Vijayakumar/C-6643-2011; OI Murugesan, Vijayakumar/0000-0001-6149-1702; Schwenzer, Birgit/0000-0002-7872-1372 FU Pacific Northwest National Laboratory (PNNL) under the open call Laboratory Directed Research and Development (LDRD) program; U.S. Department of Energy (DOE) [DE-AC05-76RL01830]; DOE's Office of Biological and Environmental Research (BER) FX This work was supported by the Pacific Northwest National Laboratory (PNNL) under the open call Laboratory Directed Research and Development (LDRD) program. PNNL is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy (DOE) under Contract DE-AC05-76RL01830. The NMR measurements andMD simulations were performed using EMSL (http://www.emsl.pnl.gov), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research (BER) and located at PNNL. NR 64 TC 8 Z9 8 U1 5 U2 37 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2014 VL 4 IS 11 BP 5457 EP 5464 DI 10.1039/c3ra46069j PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA 287ZA UT WOS:000329579900021 ER PT J AU Small, LJ Wheeler, DR Spoerke, ED AF Small, Leo J. Wheeler, David R. Spoerke, Erik D. TI Conical nanopores fabricated via a pressure-biased chemical etch SO RSC ADVANCES LA English DT Review ID MEMBRANES; TRANSPORT AB Controlling the size and shape of nanopores in polymer membranes can significantly impact transport of molecular or ionic species through these membranes. Here we describe a facile method to controllably form conical nanopores in ion-tracked polycarbonate membranes. Commercial polycarbonate ion-tracked membranes were placed between a concentrated alkaline solution and an acidic solution. By varying the height of the acidic solution, the hydrostatic pressure was controlled, regulating the acid flux through the nanopores. The resulting asymmetric etching of the membrane produced conical pores with controllable aspect ratios. Scanning electron microscopy of both the pores and nickel nanostructures electrolessly templated in the pores confirms their conical shape. This safe, straightforward approach obviates the need to use large voltages, currents, and/or plasma etching equipment traditionally employed to create conical nanopores. C1 [Small, Leo J.; Wheeler, David R.; Spoerke, Erik D.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Small, LJ (reprint author), Sandia Natl Labs, POB 5800,MS 1411, Albuquerque, NM 87185 USA. EM ljsmall@sandia.gov RI Small, Leo/A-3685-2013 OI Small, Leo/0000-0003-0404-6287 FU Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank Bonnie B. Mckenzie for her efforts acquiring SEM images. This work was supported by the Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 16 TC 2 Z9 2 U1 1 U2 14 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2014 VL 4 IS 11 BP 5499 EP 5502 DI 10.1039/c3ra45870a PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 287ZA UT WOS:000329579900024 ER PT J AU Xie, JJ Li, XJ Wen, ZP Wu, CQ AF Xie, Junju Li, Xiaojun Wen, Zengping Wu, Chunquan TI Near-Source Vertical and Horizontal Strong Ground Motion from the 20 April 2013 M-W 6.8 Lushan Earthquake in China SO SEISMOLOGICAL RESEARCH LETTERS LA English DT Article ID BASE-LINE CORRECTIONS; RESPONSE SPECTRA; DIGITAL ACCELEROGRAPH; PREDICTION EQUATIONS; RUPTURE PROCESS; COMPONENT; TAIWAN; RECORDINGS; WENCHUAN; PERIODS C1 [Xie, Junju; Li, Xiaojun; Wen, Zengping] China Earthquake Adm, Inst Geophys, Beijing 100081, Peoples R China. [Wu, Chunquan] Los Alamos Natl Lab, Geophys Grp EES 17, Los Alamos, NM 87545 USA. [Xie, Junju; Li, Xiaojun] Beijing Univ Technol, Beijing 100124, Peoples R China. RP Xie, JJ (reprint author), China Earthquake Adm, Inst Geophys, Beijing 100081, Peoples R China. EM xiejunjv05@mails.gucas.ac.cn FU National Basic Research Program 973 of China [2011CB013601]; Natural Science Foundation of China [51208476]; China Postdoctoral Research Foundation [2013M530499] FX First, thanks should be given to the China Strong Motion Network Center (CSMNC) for providing strong-motion data in Lushan and Wenchuan earthquake. Helpful comments from S. M. Day, Huajian Yao, and Zhigang Peng greatly improved the manuscript. The authors wish to express their appreciation for their comments. Financial support of this study was fully provided by the National Basic Research Program 973 (2011CB013601) of China, Natural Science Foundation of China (51208476), and Project supported by China Postdoctoral Research Foundation (2013M530499). NR 38 TC 9 Z9 9 U1 1 U2 4 PU SEISMOLOGICAL SOC AMER PI ALBANY PA 400 EVELYN AVE, SUITE 201, ALBANY, CA 94706-1375 USA SN 0895-0695 J9 SEISMOL RES LETT JI Seismol. Res. Lett. PD JAN-FEB PY 2014 VL 85 IS 1 BP 23 EP 33 DI 10.1785/0220130121 PG 11 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 287JD UT WOS:000329537200005 ER PT J AU Liu, Y Sun, LZ Sikha, G Isidorsson, J Lim, S Anders, A Kwak, BL Gordon, JG AF Liu, Yong Sun, Lizhong Sikha, Godfrey Isidorsson, Jan Lim, Sunnie Anders, Andre Kwak, B. Leo Gordon, Joseph G., II TI 2-D mathematical modeling for a large electrochromic window-Part I SO SOLAR ENERGY MATERIALS AND SOLAR CELLS LA English DT Article DE Electrochromics; Electrochromic devices; Computer simulation; 2-D electrochromic model; Lithium intercalation ID LITHIUM PHOSPHORUS OXYNITRIDE; ION BATTERIES; OXIDE FILMS; INSERTION; WO3; SIMULATION; BEHAVIOR AB Electrochromic (EC) devices show a promise to be the next major advance in the energy-efficient window technology. However, the development of higher value (performance and cost) EC windows is the key to promote the applications of these energy saving devices. To that end, computer modeling may play a powerful role in providing in-depth understanding in EC device design, performance enhancement, material selection and development of EC layers. In this work, we describe a 20 time-dependent finite element based solver, established to simulate large area Li ion electrochromic devices. The results of 2D-model development and corresponding simulations are presented utilizing literature-based material properties. The capability of the model is demonstrated in handling a very large width-to-thickness aspect ratio and examining the impacts of a voltage change due to the spreading resistance and a diffusivity variation inside electrodes on device performance and lithium ion transport kinetics. (C) 2013 Elsevier B.V. All rights reserved. C1 [Liu, Yong; Sun, Lizhong; Sikha, Godfrey; Isidorsson, Jan; Kwak, B. Leo; Gordon, Joseph G., II] Appl Mat Inc, Santa Clara, CA 95052 USA. [Lim, Sunnie; Anders, Andre] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Kwak, BL (reprint author), Appl Mat Inc, Santa Clara, CA 95052 USA. EM leo_kwak@amat.com RI Anders, Andre/B-8580-2009 OI Anders, Andre/0000-0002-5313-6505 FU Department of Energy [DE-EE0003838]; U.S. Department of Energy [DE-AC02-05CH11231] FX This material is based upon work supported by the Department of Energy under Award No. DE-EE0003838. Work at LBNL is supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 29 TC 4 Z9 4 U1 2 U2 30 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0248 EI 1879-3398 J9 SOL ENERG MAT SOL C JI Sol. Energy Mater. Sol. Cells PD JAN PY 2014 VL 120 SI SI BP 1 EP 8 DI 10.1016/j.solmat.2013.07.030 PN A PG 8 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 288ES UT WOS:000329595400001 ER PT J AU Novoa, FD Miller, DC Dauskardt, RH AF Novoa, Fernando D. Miller, David C. Dauskardt, Reinhold H. TI Environmental mechanisms of debonding in photovoltaic backsheets SO SOLAR ENERGY MATERIALS AND SOLAR CELLS LA English DT Article DE Backsheet debonding; Adhesion; Degradation; Aging; Delamination ID CRACK-GROWTH; PACKAGING MATERIALS; ADHESION; GLASSES; RELIABILITY; PLASTICITY; INTERFACES; STRENGTH; FRACTURE; FIELD AB The backsheets used in photovoltaic modules are exposed to aggressive field environments that may include combined temperature cycles, moisture, and mechanical loads. The effects of the field environment on backsheet debonding, which can lead to module degradation (corrosion) and loss of function, are still not well understood or quantified. Employing a newly developed quantitative mechanics technique, we report the effect of aging on backsheet debond energy, including the separate effect of temperature, mechanical stress and relative humidity on debond growth rate. The debond energy of the backsheet decreased dramatically from 1000 to 27 J/m(2) within the first 750 h of exposure to hot (85 degrees C) and humid (85% RH) aging treatments. The debond growth rate increased up to 500-fold with small changes of temperature (10 degrees C) and relative humidity (20%). To elucidate the mechanisms of environmental debonding, we developed a fracture-kinetics model, where the molecular relaxation processes at the debond front are used to predict debond growth. The model and techniques form the fundamental basis to develop accelerated aging tests and long-term reliability predictions for photovoltaic backsheets. (C) 2013 Elsevier B.V. All rights reserved. C1 [Novoa, Fernando D.; Dauskardt, Reinhold H.] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Miller, David C.] NREL, Natl Ctr Photovolta, Golden, CO USA. RP Dauskardt, RH (reprint author), Stanford Univ, Dept Mat Sci & Engn, 416 Escondido Mall,Bldg 550,Room 550G, Stanford, CA 94305 USA. EM rhd@stanford.edu FU Department of Energy through the Bay Area Photovoltaic Consortium [DE-EE0004946]; U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX This material is based upon work supported by the Department of Energy through the Bay Area Photovoltaic Consortium under Award Number DE-EE0004946 and the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. NR 48 TC 18 Z9 19 U1 3 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0248 EI 1879-3398 J9 SOL ENERG MAT SOL C JI Sol. Energy Mater. Sol. Cells PD JAN PY 2014 VL 120 SI SI BP 87 EP 93 DI 10.1016/j.solmat.2013.08.020 PN A PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 288ES UT WOS:000329595400010 ER PT J AU Pocivavsek, L Junghans, A Zebda, N Birukov, K Majewski, J AF Pocivavsek, Luka Junghans, Ann Zebda, Noureddine Birukov, Konstantin Majewski, Jaroslaw TI Tuning endothelial monolayer adhesion: a neutron reflectivity study SO AMERICAN JOURNAL OF PHYSIOLOGY-LUNG CELLULAR AND MOLECULAR PHYSIOLOGY LA English DT Article DE endothelial monolayer; adhesion; shear stress; neutron scattering ID CELL-ADHESION; SHEAR-STRESS; COLLAGEN-IV; MEMBRANES; HELIX; TRANSDUCTION; TRANSITION; MOLECULES; MECHANISM; VESICLES AB Endothelial cells, master gatekeepers of the cardiovascular system, line its inner boundary from the heart to distant capillaries constantly exposed to blood flow. Interendothelial signaling and the monolayers adhesion to the underlying collagen-rich basal lamina are key in physiology and disease. Using neutron scattering, we report the first ever interfacial structure of endothelial monolayers under dynamic flow conditions mimicking the cardiovascular system. Endothelial adhesion (defined as the separation distance l between the basal cell membrane and solid boundary) is explained using developed interfacial potentials and intramembrane segregation of specific adhesion proteins. Our method provides a powerful tool for the biophysical study of cellular layer adhesion strength in living tissues. C1 [Pocivavsek, Luka] Univ Pittsburgh, Med Ctr, Dept Surg, Pittsburgh, PA 15222 USA. [Junghans, Ann; Majewski, Jaroslaw] Los Alamos Natl Lab, Manuel Lujan Jr Neutron Scattering Ctr, Los Alamos Neutron Sci Ctr, Los Alamos, NM 87545 USA. [Zebda, Noureddine; Birukov, Konstantin] Univ Chicago, Dept Med, Chicago, IL 60637 USA. RP Pocivavsek, L (reprint author), Univ Pittsburgh, Med Ctr, Dept Surg, Pittsburgh, PA 15222 USA. EM pocivavsekl@upmc.edu RI Junghans, Ann/A-4257-2011 OI Junghans, Ann/0000-0001-7061-4663 FU U. S. Department of Energy (DOE) Office of Basic Energy Sciences; Los Alamos National Laboratory under DOE [DE-AC52-06NA25396] FX This work benefited from the use of the Lujan Neutron Scattering Center at Los Alamos Neutron Science Center funded by the U. S. Department of Energy (DOE) Office of Basic Energy Sciences and Los Alamos National Laboratory under DOE Contract DE-AC52-06NA25396. NR 37 TC 4 Z9 4 U1 1 U2 10 PU AMER PHYSIOLOGICAL SOC PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814 USA SN 1040-0605 EI 1522-1504 J9 AM J PHYSIOL-LUNG C JI Am. J. Physiol.-Lung Cell. Mol. Physiol. PD JAN PY 2014 VL 306 IS 1 BP L1 EP L9 DI 10.1152/ajplung.00160.2013 PG 9 WC Physiology; Respiratory System SC Physiology; Respiratory System GA 282SE UT WOS:000329192400001 PM 24163142 ER PT J AU Manceau, A Skanthakumar, S Soderholm, L AF Manceau, Alain Skanthakumar, S. Soderholm, L. TI PDF analysis of ferrihydrite: Critical assessment of the under-constrained akdalaite model SO AMERICAN MINERALOGIST LA English DT Article DE Structure; ferrihydrite; pair distribution function; PDF; HEXS ID PAIR DISTRIBUTION FUNCTION; X-RAY-DIFFRACTION; STRUCTURAL MODEL; ELECTRON NANODIFFRACTION; NANOCRYSTALLINE MATERIAL; POWDER DIFFRACTION; SCATTERING; DECOMPOSITION; NANOPARTICLES; OXYHYDROXIDE AB In an effort to shed light on the intricate structure of ferrihydrite, its pair distribution function (PDF) derived from high-energy X-ray scattering (HEXS) data was refined with the single-phase akdalaite model, possessing 20% of the Fe atoms in tetrahedral coordination, and a modified akdalaite model in which Fe has only octahedral coordination. The second model is analogous to the predominant f-phase (ABAC stacking sequence) of classical multi-phase ferrihydrite. The contribution from the disordered d-phase component (randomly stacked ABA and ACA double-layer fragments) of the classical model was recovered in the modified akdalaite description by increasing the atomic motion of the ABAC motif above the double-layer distance 4.2 angstrom to simulate aperiodic stacking faults. Results show that the original and modified akdalaite representations provide near-identical fits to the ferrihydrite PDF. In the original single-phase and periodic model, the plurality of the Fe-O and Fe-Fe distances resulting from phase mixtures and defects are reconciled artificially by taking a large unit cell with three independent Fe sites, two Fe coordinations, and under-constrained atomic positions. Correlation matrices reveal that many fitted parameters are linearly correlated, thus explaining the crystallographic and chemical inconsistencies of the as-refined akdalaite model which have been identified in the literature. Structurally more constrained, the modified akdalaite model does not suffer from bias and provides a more robust description of the PDF data. However, because structural defects and inhomogeneities are not physically present but introduced artificially in PDF modeling, the crystallographic description of ferrihydrite by real-space modeling of HEXS data has an idealized character. To facilitate further understanding of the ferrihydrite structure, the PDF data are provided as supplementary material(1) for interlaboratory testing, and as a resource as more sophisticated tools may be brought to bear on this complex problem. C1 [Manceau, Alain] CNRS, ISTerre, F-38041 Grenoble 9, France. [Manceau, Alain] Univ Grenoble, F-38041 Grenoble 9, France. [Skanthakumar, S.; Soderholm, L.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Manceau, A (reprint author), CNRS, ISTerre, F-38041 Grenoble 9, France. EM Alain.Manceau@ujf-grenoble.fr FU U.S. Department of Energy, OBES [DE-AC02-06CH11357] FX The work at Argonne National Laboratory was supported by the U.S. Department of Energy, OBES, under contract number DE-AC02-06CH11357. NR 46 TC 8 Z9 8 U1 2 U2 37 PU MINERALOGICAL SOC AMER PI CHANTILLY PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA SN 0003-004X EI 1945-3027 J9 AM MINERAL JI Am. Miner. PD JAN PY 2014 VL 99 IS 1 BP 102 EP 108 DI 10.2138/am.2014.4576 PG 7 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA 285TA UT WOS:000329416700014 ER PT J AU Gazze, SA Stack, AG Ragnarsdottir, KV McMaster, TJ AF Gazze, Salvatore A. Stack, Andrew G. Ragnarsdottir, K. Vala McMaster, Terence J. TI Chlorite topography and dissolution of the interlayer studied with atomic force microscopy SO AMERICAN MINERALOGIST LA English DT Article DE Chlorite; atomic force microscopy; etch pits; brucite-like ID IN-SITU; SURFACE; PHLOGOPITE; EXCHANGE; CRYSTAL; LAYER; AFM; PH AB The weathering of rocks is a process important for the understanding of soil formation as well as a general understanding of the interaction between litho- and hydrosphere. Phyllosilicates in general are of special importance for the understanding of weathering processes due to their abundance in rocks and soils. A common phyllosilicate in soils is chlorite, which has a structure composed of a combination of two distinct layers, the tetrahedral-octahedral-tetrahedral (TOT) and the interlayer (i.e., the octahedral layer between TOT layers). In this study, the morphology and dissolution of chlorite in pure water has been visualized using atomic force microscopy. Upon cleavage, the TOT layer shows atomically flat terraces and steps, while the interlayer presents strips and voids. In pure water, dissolution channels and equilateral, mono-oriented triangular etch pits form in the interlayer and lead to progressively increased solubilization. Dissolution channels are proposed to originate from structural defects, while a conceptual model is discussed to explain the presence of triangular etch pits. In this model, their formation is driven by the different reactivity of the two octahedral configurations along the etch pits. It is not currently known which of these is the most stable configuration, however we propose arguments that point toward a specific orientation. The conceptual model is supported by experimental data and is potentially applicable to all mineral structures constituted by continuous octahedral layers. C1 [Gazze, Salvatore A.; McMaster, Terence J.] Univ Bristol, Sch Phys, Bristol BS8 1TL, Avon, England. [Stack, Andrew G.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Ragnarsdottir, K. Vala] Univ Iceland, Inst Earth Sci, Sch Engn & Nat Sci, IS-101 Reykjavik, Iceland. [McMaster, Terence J.] Univ Bristol, Bristol Ctr Funct Nanomat, Bristol BS8 1FD, Avon, England. RP Gazze, SA (reprint author), Univ Bristol, Sch Phys, Tyndall Ave, Bristol BS8 1TL, Avon, England. EM asgazze@gmail.com RI Ragnarsdottir, Kristin Vala/L-5369-2016 OI Ragnarsdottir, Kristin Vala/0000-0001-6958-0734 FU Marie Curie Early Stage Training project "MISSION"(Mineral Surface Science for Nanotechnology) [MEST-CT-2005-020828] FX This research was undertaken within the framework of the Marie Curie Early Stage Training project "MISSION"(Mineral Surface Science for Nanotechnology) (MEST-CT-2005-020828) (SAG., T.J.M., and K.V.R.) and the Center for Nanoscale Control of Geologic CO2, an Energy Frontier Research Center (A.G.S.). NR 27 TC 1 Z9 1 U1 1 U2 25 PU MINERALOGICAL SOC AMER PI CHANTILLY PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA SN 0003-004X EI 1945-3027 J9 AM MINERAL JI Am. Miner. PD JAN PY 2014 VL 99 IS 1 BP 128 EP 138 DI 10.2138/am.2014.4478 PG 11 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA 285TA UT WOS:000329416700017 ER PT J AU McKeown, DA Buechele, AC Tappero, R McCoy, TJ Gardner-Vandy, KG AF McKeown, David A. Buechele, Andrew C. Tappero, Ryan McCoy, Timothy J. Gardner-Vandy, Kathryn G. TI X-ray absorption characterization of Cr in forsterite within the Mac Alpine Hills 88136 EL3 chondritic meteorite SO AMERICAN MINERALOGIST LA English DT Article DE Cr2+-silicate; meteorite; X-ray absorption spectroscopy ID ENSTATITE ACHONDRITE; CHROMIUM; CRYSTAL; OLIVINE; SPECTROSCOPY; CHONDRULES; CHEMISTRY; IFEFFIT; GLASSES; XANES AB Chromium K-edge X-ray absorption spectra were collected to characterize Cr in forsterite (Mg2SiO4) as well as sulfides within the MAC 88136 EL3 chondrite to determine Cr valence and to see whether forsterite within this meteorite can be used as a Cr2+-silicate standard. Spectra were measured on several areas within a nearly pure 100 x 200 mu m forsterite grain containing 0.13 wt% Cr. XANES findings indicate highly reduced Cr2+ species, with no clear evidence of Cr3+ or Cr6+. EXAFS data indicate an average 2.02 angstrom Cr-O nearest-neighbor distance, consistent with Cr-O distances found in square-planar Cr2O4 sites observed in synthetic crystalline silicates, and an average 2.69 angstrom Cr-Si second-nearest neighbor distance, consistent with Cr2+ substituting for Mg2+ in the forsterite M(1) site. Nearest-neighbor Debye-Waller factor and coordination number parameters indicate Cr2+ is likely entering forsterite in disordered sites that are possible intermediates between M(1) and square-planar Cr2+O4 configurations. Preliminary Cr XAS measurements on sulfides within this meteorite also indicate Cr2+ in CrS6 octahedra. C1 [McKeown, David A.; Buechele, Andrew C.] Catholic Univ Amer, Vitreous State Lab, Washington, DC 20064 USA. [Tappero, Ryan] Brookhaven Natl Lab, Photon Sci Dept, Upton, NY 11793 USA. [McCoy, Timothy J.; Gardner-Vandy, Kathryn G.] Smithsonian Inst, Dept Mineral Sci, Natl Museum Nat Hist, Washington, DC 20560 USA. RP McKeown, DA (reprint author), Catholic Univ Amer, Vitreous State Lab, 620 Michigan Ave NE, Washington, DC 20064 USA. EM davidm@vsl.cua.edu FU U.S. Department of Energy (DOE), Geosciences [DE-FG02-92ER14244]; DOE, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX Portions of this work were performed at beamline X27-A, National Synchrotron Light Source (NSLS), Brookhaven National Laboratory (BNL). X27-A is supported in part by the U.S. Department of Energy (DOE), Geosciences (DE-FG02-92ER14244 to The University of Chicago, CARS). Use of the NSLS was supported by DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. We thank J.E. Post and P. Pohwat (Mineral Sciences Department, National Museum of Natural History, Smithsonian Institution) for supplying the crocoite and uvarovite standards. We also thank H.D. Schreiber (Virginia Military Institute) for providing the A- and U-series Cr-silicate glasses. We appreciate the assistance of Kevin Righter (NASA Johnson Space Center) and the Meteorite Working Group for supplying a thin section and a bulk fragment of meteorite MAC 88136. We also thank J.C. Woicik (NIST) and G. Sterbinsky (NIST-NSLS) for their help with data collection on the bulk meteorite sample at NSLS beamline X23-A2. NR 33 TC 2 Z9 2 U1 2 U2 16 PU MINERALOGICAL SOC AMER PI CHANTILLY PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA SN 0003-004X EI 1945-3027 J9 AM MINERAL JI Am. Miner. PD JAN PY 2014 VL 99 IS 1 BP 190 EP 197 DI 10.2138/am.2014.4508 PG 8 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA 285TA UT WOS:000329416700024 ER PT J AU Jay, ZJ Rusch, DB Tringe, SG Bailey, C Jennings, RM Inskeep, WP AF Jay, Z. J. Rusch, D. B. Tringe, S. G. Bailey, C. Jennings, R. M. Inskeep, W. P. TI Predominant Acidilobus-Like Populations from Geothermal Environments in Yellowstone National Park Exhibit Similar Metabolic Potential in Different Hypoxic Microbial Communities SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID COMPLETE GENOME SEQUENCE; ARCHAEON PYROCOCCUS-FURIOSUS; CARBON-DIOXIDE ASSIMILATION; ELEMENTAL SULFUR; HOT-SPRINGS; FERREDOXIN OXIDOREDUCTASE; SP-NOV; HYPERTHERMOPHILIC ARCHAEA; NANOARCHAEUM-EQUITANS; IGNICOCCUS-HOSPITALIS AB High-temperature (>70 degrees C) ecosystems in Yellowstone National Park (YNP) provide an unparalleled opportunity to study chemotrophic archaea and their role in microbial community structure and function under highly constrained geochemical conditions. Acidilobus spp. (order Desulfurococcales) comprise one of the dominant phylotypes in hypoxic geothermal sulfur sediment and Fe(III)-oxide environments along with members of the Thermoproteales and Sulfolobales. Consequently, the primary goals of the current study were to analyze and compare replicate de novo sequence assemblies of Acidilobus-like populations from four different mildly acidic (pH 3.3 to 6.1) high-temperature (72 degrees C to 82 degrees C) environments and to identify metabolic pathways and/or protein-encoding genes that provide a detailed foundation of the potential functional role of these populations in situ. De novo assemblies of the highly similar Acidilobus-like populations (>99% 16S rRNA gene identity) represent near-complete consensus genomes based on an inventory of single-copy genes, deduced metabolic potential, and assembly statistics generated across sites. Functional analysis of coding sequences and confirmation of gene transcription by Acidilobus-like populations provide evidence that they are primarily chemoorganoheterotrophs, generating acetyl coenzyme A (acetyl-CoA) via the degradation of carbohydrates, lipids, and proteins, and auxotrophic with respect to several external vitamins, cofactors, and metabolites. No obvious pathways or protein-encoding genes responsible for the dissimilatory reduction of sulfur were identified. The presence of a formate dehydrogenase (Fdh) and other protein-encoding genes involved in mixed-acid fermentation supports the hypothesis that Acidilobus spp. function as degraders of complex organic constituents in high-temperature, mildly acidic, hypoxic geothermal systems. C1 [Jay, Z. J.; Bailey, C.; Jennings, R. M.; Inskeep, W. P.] Montana State Univ, Thermal Biol Inst, Bozeman, MT 59717 USA. [Jay, Z. J.; Bailey, C.; Jennings, R. M.; Inskeep, W. P.] Montana State Univ, Dept Land Resources & Environm Sci, Bozeman, MT 59717 USA. [Rusch, D. B.] Indiana Univ, Ctr Genom & Bioinformat, Bloomington, IN USA. [Tringe, S. G.] Dept Energy Joint Genome Inst, Walnut Creek, CA USA. RP Inskeep, WP (reprint author), Montana State Univ, Thermal Biol Inst, Bozeman, MT 59717 USA. EM binskeep@montana.edu FU Department of Energy (DOE)-Joint Genome Institute Community Sequencing Program [CSP 787081]; NASA Exobiology (via the Thermal Biology Institute, MSU); NSF IGERT [0654336]; DOE-Pacific Northwest National Laboratory [112443]; Genomic Science Program, Office of Biological and Environmental Research, U.S. DOE FX We appreciate support from the Department of Energy (DOE)-Joint Genome Institute Community Sequencing Program (CSP 787081), NASA Exobiology (via the Thermal Biology Institute, MSU), NSF IGERT (0654336), and the DOE-Pacific Northwest National Laboratory (subcontract no. 112443). The work conducted by the Joint Genome Institute (DOE-AC02-05CH11231) and the Pacific Northwest National Laboratory (Foundational Scientific Focus Area) is supported by the Genomic Science Program, Office of Biological and Environmental Research, U.S. DOE. NR 91 TC 9 Z9 9 U1 1 U2 13 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 EI 1098-5336 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD JAN PY 2014 VL 80 IS 1 BP 294 EP 305 DI 10.1128/AEM.02860-13 PG 12 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 277XA UT WOS:000328851400032 PM 24162572 ER PT J AU Javidpour, P Pereira, JH Goh, EB McAndrew, RP Ma, SM Friedland, GD Keasling, JD Chhabra, SR Adams, PD Beller, HR AF Javidpour, Pouya Pereira, Jose H. Goh, Ee-Been McAndrew, Ryan P. Ma, Suzanne M. Friedland, Gregory D. Keasling, Jay D. Chhabra, Swapnil R. Adams, Paul D. Beller, Harry R. TI Biochemical and Structural Studies of NADH-Dependent FabG Used To Increase the Bacterial Production of Fatty Acids under Anaerobic Conditions SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID CARRIER PROTEIN REDUCTASE; ESCHERICHIA-COLI; ALCOHOL-DEHYDROGENASE; BIOSYNTHESIS; SPECIFICITY; GENES; DNA; FERMENTATION; EXPRESSION; BIOFUELS AB Major efforts in bioenergy research have focused on producing fuels that can directly replace petroleum-derived gasoline and diesel fuel through metabolic engineering of microbial fatty acid biosynthetic pathways. Typically, growth and pathway induction are conducted under aerobic conditions, but for operational efficiency in an industrial context, anaerobic culture conditions would be preferred to obviate the need to maintain specific dissolved oxygen concentrations and to maximize the proportion of reducing equivalents directed to biofuel biosynthesis rather than ATP production. A major concern with fermentative growth conditions is elevated NADH levels, which can adversely affect cell physiology. The purpose of this study was to identify homologs of Escherichia coli FabG, an essential reductase involved in fatty acid biosynthesis, that display a higher preference for NADH than for NADPH as a cofactor. Four potential NADH- dependent FabG variants were identified through bioinformatic analyses supported by crystallographic structure determination (1.3- to 2.0-angstrom resolution). In vitro assays of cofactor (NADH/NADPH) preference in the four variants showed up to similar to 35-fold preference for NADH, which was observed with the Cupriavidus taiwanensis FabG variant. In addition, FabG homologs were overexpressed in fatty acid- and methyl ketone- overproducing E. coli host strains under anaerobic conditions, and the C. taiwanensis variant led to a 60% higher free fatty acid titer and 75% higher methyl ketone titer relative to the titers of the control strains. With further engineering, this work could serve as a starting point for establishing a microbial host strain for production of fatty acid- derived biofuels (e.g., methyl ketones) under anaerobic conditions. C1 [Javidpour, Pouya; Pereira, Jose H.; Goh, Ee-Been; McAndrew, Ryan P.; Ma, Suzanne M.; Friedland, Gregory D.; Keasling, Jay D.; Chhabra, Swapnil R.; Adams, Paul D.; Beller, Harry R.] Joint BioEnergy Inst, Emeryville, CA USA. [Javidpour, Pouya; Pereira, Jose H.; Goh, Ee-Been; McAndrew, Ryan P.; Ma, Suzanne M.; Keasling, Jay D.; Chhabra, Swapnil R.; Adams, Paul D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Friedland, Gregory D.] Sandia Natl Labs, Biomass Sci & Convers Technol Dept, Livermore, CA USA. [Keasling, Jay D.; Adams, Paul D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Beller, Harry R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Beller, HR (reprint author), Joint BioEnergy Inst, Emeryville, CA USA. EM hrbeller@lbl.gov RI Beller, Harry/H-6973-2014; Keasling, Jay/J-9162-2012; Adams, Paul/A-1977-2013 OI Keasling, Jay/0000-0003-4170-6088; Adams, Paul/0000-0001-9333-8219 FU Office of Science, Office of Biological and Environmental Research, of the U. S. Department of Energy [DE-AC02-05CH11231]; National Institutes of Health, National Institute of General Medical Sciences; Office of Science, Office of Basic Energy Sciences, of the U. S. Department of Energy [DE-AC02-05CH11231] FX This work conducted by the Joint BioEnergy Institute was supported by the Office of Science, Office of Biological and Environmental Research, of the U. S. Department of Energy under contract DE-AC02-05CH11231. The Berkeley Center for Structural Biology is supported in part by the National Institutes of Health, National Institute of General Medical Sciences. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U. S. Department of Energy under contract DE-AC02-05CH11231. NR 42 TC 15 Z9 15 U1 2 U2 38 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 EI 1098-5336 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD JAN PY 2014 VL 80 IS 2 BP 497 EP 505 DI 10.1128/AEM.03194-13 PG 9 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 282QK UT WOS:000329187100009 PM 24212572 ER PT J AU Sato, TK Liu, TJ Parreiras, LS Williams, DL Wohlbach, DJ Bice, BD Ong, IM Breuer, RJ Qin, L Busalacchi, D Deshpande, S Daum, C Gasch, AP Hodge, DB AF Sato, Trey K. Liu, Tongjun Parreiras, Lucas S. Williams, Daniel L. Wohlbach, Dana J. Bice, Benjamin D. Ong, Irene M. Breuer, Rebecca J. Qin, Li Busalacchi, Donald Deshpande, Shweta Daum, Chris Gasch, Audrey P. Hodge, David B. TI Harnessing Genetic Diversity in Saccharomyces cerevisiae for Fermentation of Xylose in Hydrolysates of Alkaline Hydrogen Peroxide-Pretreated Biomass SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID ETHANOL-PRODUCTION; ZYMOMONAS-MOBILIS; WHEAT-STRAW; ACETIC-ACID; DEGRADATION-PRODUCTS; BATCH FERMENTATION; PICHIA-STIPITIS; LIGNOCELLULOSIC HYDROLYSATE; MULTIDRUG-RESISTANCE; ALDEHYDE REDUCTASE AB The fermentation of lignocellulose-derived sugars, particularly xylose, into ethanol by the yeast Saccharomyces cerevisiae is known to be inhibited by compounds produced during feedstock pretreatment. We devised a strategy that combined chemical profiling of pretreated feedstocks, high-throughput phenotyping of genetically diverse S. cerevisiae strains isolated from a range of ecological niches, and directed engineering and evolution against identified inhibitors to produce strains with improved fermentation properties. We identified and quantified for the first time the major inhibitory compounds in alkaline hydrogen peroxide (AHP)-pretreated lignocellulosic hydrolysates, including Na+, acetate, and p-coumaric (pCA) and ferulic (FA) acids. By phenotyping these yeast strains for their abilities to grow in the presence of these AHP inhibitors, one heterozygous diploid strain tolerant to all four inhibitors was selected, engineered for xylose metabolism, and then allowed to evolve on xylose with increasing amounts of pCA and FA. After only 149 generations, one evolved isolate, GLBRCY87, exhibited faster xylose uptake rates in both laboratory media and AHP switchgrass hydrolysate than its ancestral GLBRCY73 strain and completely converted 115 g/liter of total sugars in undetoxified AHP hydrolysate into more than 40 g/liter ethanol. Strikingly, genome sequencing revealed that during the evolution from GLBRCY73, the GLBRCY87 strain acquired the conversion of heterozygous to homozygous alleles in chromosome VII and amplification of chromosome XIV. Our approach highlights that simultaneous selection on xylose and pCA or FA with a wild S. cerevisiae strain containing inherent tolerance to AHP pretreatment inhibitors has potential for rapid evolution of robust properties in lignocellulosic biofuel production. C1 [Sato, Trey K.; Parreiras, Lucas S.; Wohlbach, Dana J.; Bice, Benjamin D.; Ong, Irene M.; Breuer, Rebecca J.; Qin, Li; Busalacchi, Donald; Gasch, Audrey P.] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53715 USA. [Liu, Tongjun; Williams, Daniel L.; Hodge, David B.] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. [Liu, Tongjun] Shandong Polytech Univ, Jinan, Peoples R China. [Williams, Daniel L.; Hodge, David B.] Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. [Wohlbach, Dana J.; Gasch, Audrey P.] Univ Wisconsin, Dept Genet, Madison, WI 53706 USA. [Deshpande, Shweta; Daum, Chris] US DOE, Joint Genome Inst, Walnut Creek, CA USA. [Hodge, David B.] Michigan State Univ, Dept Biosyst & Agr Engn, E Lansing, MI 48824 USA. [Hodge, David B.] Lulea Univ Technol, Div Sustainable Proc Engn, S-95187 Lulea, Sweden. RP Sato, TK (reprint author), Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53715 USA. EM tksato@glbrc.wisc.edu; hodgeda@egr.msu.edu FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). The work conducted by the U.S. Department of Energy Joint Genome Institute is supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. NR 102 TC 18 Z9 20 U1 0 U2 33 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 EI 1098-5336 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD JAN PY 2014 VL 80 IS 2 BP 540 EP 554 DI 10.1128/AEM.01885-13 PG 15 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 282QK UT WOS:000329187100014 PM 24212571 ER PT J AU Bahnfleth, WP Torcellini, P Richman, E Baumgartner, S Wade, DW Misuriello, H Brackney, LJ Wentz, T AF Bahnfleth, William P. Torcellini, Paul Richman, Eric Baumgartner, Steven Wade, David W. Misuriello, Harry Brackney, Larry J. Wentz, Tim TI Shaping the Next ... Building and Energy SO ASHRAE JOURNAL LA English DT Article C1 [Richman, Eric] Pacific NW Natl Lab, Richland, WA 99352 USA. [Baumgartner, Steven] Buro Happold, New York, NY USA. [Wade, David W.] RDA Engn, Marietta, GA USA. [Brackney, Larry J.] Natl Renewable Energy Lab, Golden, CO USA. [Wentz, Tim] Univ Nebraska, Lincoln, NE USA. NR 3 TC 0 Z9 0 U1 0 U2 1 PU AMER SOC HEATING REFRIGERATING AIR-CONDITIONING ENG, INC, PI ATLANTA PA 1791 TULLIE CIRCLE NE, ATLANTA, GA 30329 USA SN 0001-2491 EI 1943-6637 J9 ASHRAE J JI ASHRAE J. PD JAN PY 2014 VL 56 IS 1 BP 24 EP + PG 7 WC Thermodynamics; Construction & Building Technology; Engineering, Mechanical SC Thermodynamics; Construction & Building Technology; Engineering GA 285RH UT WOS:000329412000013 ER PT J AU Desai, MI Allegrini, FA Bzowski, M Dayeh, MA Funsten, H Fuselier, SA Heerikhuisen, J Kubiak, MA McComas, DJ Pogorelov, NV Schwadron, NA Sokol, JM Zank, GP Zirnstein, EJ AF Desai, M. I. Allegrini, F. A. Bzowski, M. Dayeh, M. A. Funsten, H. Fuselier, S. A. Heerikhuisen, J. Kubiak, M. A. McComas, D. J. Pogorelov, N. V. Schwadron, N. A. Sokol, J. M. Zank, G. P. Zirnstein, E. J. TI ENERGETIC NEUTRAL ATOMS MEASURED BY THE INTERSTELLAR BOUNDARY EXPLORER (IBEX): EVIDENCE FOR MULTIPLE HELIOSHEATH POPULATIONS SO ASTROPHYSICAL JOURNAL LA English DT Article DE ISM: atoms; shock waves; solar wind; Sun: heliosphere ID PICK-UP IONS; TERMINATION SHOCK; HELIOSPHERIC INTERFACE; MAGNETIC-FIELD; SOLAR-WIND; SPECTRAL PROPERTIES; OUTER HELIOSPHERE; LO OBSERVATIONS; HYDROGEN WALL; ENA FLUX AB Energetic neutral atoms (ENAs) observed by the Interstellar Boundary Explorer (IBEX) provide powerful diagnostics about the origin of the progenitor ion populations and the physical mechanisms responsible for their production. In this paper, we extend the work of Desai et al. and Fuselier et al. and combine and compare ENA spectra from the first 3 yr of observations by the IBEX-Hi and -Lo ENA imagers along the lines-of-sight (LOSs) from the inner heliosphere through to the locations of Voyager 1 and 2 with results from an updated physics-based model of the three-dimensional heliosphere and its constituent ion populations. Our results show that (1) IBEX ENA fluxes and spectra above similar to 0.7 keV measured along the LOSs of the Voyagers are consistent with several models in which the parent pickup ion (PUI) populations originate in the inner heliosheath, and (2) a significant fraction of lower energy ENAs between similar to 0.1-0.5 keV may originate from interstellar neutral gas charge-exchanging with a non-thermalized (hot) population of PUIs in the outer heliosheath beyond the heliopause. We discuss the implications of ENAs observed by IBEX originating from distinct parent populations as well as from two distinct locations in the heliospheric interface. These results indicate that ENA spectral measurements at various energies can be used to remotely probe distinct physical processes operating in vastly different regions of the distant heliosphere. C1 [Desai, M. I.; Allegrini, F. A.; Dayeh, M. A.; Fuselier, S. A.; McComas, D. J.; Schwadron, N. A.] Southwest Res Inst, San Antonio, TX 78238 USA. [Desai, M. I.; Allegrini, F. A.; McComas, D. J.] Univ Texas San Antonio, Dept Phys & Astron, San Antonio, TX 78249 USA. [Bzowski, M.; Kubiak, M. A.; Sokol, J. M.] PAS, Space Res Ctr, Warsaw, Poland. [Funsten, H.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Heerikhuisen, J.; Pogorelov, N. V.; Zank, G. P.; Zirnstein, E. J.] Univ Alabama, Ctr Space Plasma & Aeron Res, Huntsville, AL 35805 USA. [Schwadron, N. A.] Univ New Hampshire, Dept Phys, Durham, NH 03824 USA. [Schwadron, N. A.] Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA. RP Desai, MI (reprint author), Southwest Res Inst, 6220 Culebra Rd, San Antonio, TX 78238 USA. EM mdesai@swri.edu RI Funsten, Herbert/A-5702-2015; Sokol, Justyna/K-2892-2015; OI Funsten, Herbert/0000-0002-6817-1039; Heerikhuisen, Jacob/0000-0001-7867-3633 FU U.S. Department of Energy; NASA Earth and Space Science Fellowship [NNX11AP91H]; Polish National Science Center [2012-06-M-ST9-00455] FX We thank all the outstanding men and women who have made IBEX a successful mission. Work at LANL was carried out under the auspices of the U.S. Department of Energy. This research was carried out as a part of the NASA IBEX mission. E.Z. acknowledges support from a NASA Earth and Space Science Fellowship NNX11AP91H. The SRC PAS work was supported by the Polish National Science Center grant 2012-06-M-ST9-00455. NR 67 TC 21 Z9 23 U1 0 U2 9 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 JAN 1 PY 2014 VL 780 IS 1 AR 98 DI 10.1088/0004-637X/780/1/98 PG 11 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100098 ER PT J AU Fumagalli, M Hennawi, JF Prochaska, JX Kasen, D Dekel, A Ceverino, D Primack, J AF Fumagalli, Michele Hennawi, Joseph F. Prochaska, J. Xavier Kasen, Daniel Dekel, Avishai Ceverino, Daniel Primack, Joel TI CONFRONTING SIMULATIONS OF OPTICALLY THICK GAS IN MASSIVE HALOS WITH OBSERVATIONS AT z=2-3 SO ASTROPHYSICAL JOURNAL LA English DT Article DE galaxies: evolution; galaxies: formation; galaxies: halos; galaxies: high-redshift; quasars: absorption lines ID SIMILAR-TO 3; SMOOTHED PARTICLE HYDRODYNAMICS; MOVING-MESH COSMOLOGY; STAR-FORMING GALAXIES; DIGITAL-SKY-SURVEY; COLUMN DENSITY DISTRIBUTION; HIGH-REDSHIFT GALAXIES; LAMBDA-CDM UNIVERSE; LYMAN LIMIT SYSTEMS; LY-ALPHA EMISSION AB Cosmological hydrodynamic simulations predict the physical state of baryons in the circumgalactic medium (CGM), which can be directly tested via quasar absorption line observations. We use high-resolution "zoom-in" simulations of 21 galaxies to characterize the distribution of neutral hydrogen around halos in the mass range M-vir similar to 2 x 10(11) to 4 x 10(12) M-circle dot at z similar to 2. We find that both the mass fraction of cool (T <= 3 x 10(4) K) gas and the covering fraction of optically thick Lyman limit systems (LLSs) depend only weakly on halo mass, even around the critical value for the formation of stable virial shocks. The covering fraction of LLSs interior to the virial radius varies between f(c) similar to 0.05-0.2, with significant scatter among halos. Our simulations of massive halos (M-vir >= 10(12) M-circle dot) underpredict the covering fraction of optically thick gas observed in the quasar CGM by a large factor. The reason for this discrepancy is unclear, but several possibilities are discussed. In the lower mass halos (M-vir >= 5 x 10(11) M-circle dot) hosting star-forming galaxies, the predicted covering factor agrees with observations; however, current samples of quasar-galaxy pairs are too small for a conclusive comparison. To overcome this limitation, we propose a new observable: the small-scale autocorrelation function of optically thick absorbers detected in the foreground of close quasar pairs. We show that this new observable can constrain the underlying dark halos hosting LLSs at z similar to 2-3, as well as the characteristic size and covering factor of the CGM. C1 [Fumagalli, Michele] Carnegie Observ, Pasadena, CA 91101 USA. [Fumagalli, Michele] Princeton Univ, Dept Astrophys, Princeton, NJ 08544 USA. [Hennawi, Joseph F.] Max Planck Inst Astron, D-69117 Heidelberg, Germany. [Prochaska, J. Xavier] Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Prochaska, J. Xavier] Univ Calif Santa Cruz, UCO Lick Observ, Santa Cruz, CA 95064 USA. [Kasen, Daniel] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Kasen, Daniel] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Dekel, Avishai] Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel. [Ceverino, Daniel] Univ Autonoma Madrid, Dept Fis Teor, E-28049 Madrid, Spain. [Primack, Joel] Univ Calif Santa Cruz, Dept Phys, Santa Cruz, CA 95064 USA. RP Fumagalli, M (reprint author), Carnegie Observ, 813 Santa Barbara St, Pasadena, CA 91101 USA. EM mfumagalli@obs.carnegiescience.edu RI Fumagalli, Michele/K-9510-2015 OI Fumagalli, Michele/0000-0001-6676-3842 FU NASA [HF-51305.01-A, NAS 5-26555]; Space Telescope Science Institute; NSF [AST-1010004, AST-1010033]; ISF [24/12]; GIF [G-1052-104.7/2009]; DIP-DFG; JdC subprogram [JCI-2010-07122] FX The simulations were performed at NASA Advanced Super-computing (NAS) at NASA Ames Research Center, at the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley Laboratory, and in the astro cluster at The Hebrew University. We acknowledge useful conversations with Andrew Benson, and we thank Claude-Andre Faucher-Giguere for his comments on this manuscript. We also thank the referee for suggestions that have improved this paper. Support for this work was provided by NASA to M. F. through Hubble Fellowship grant HF-51305.01-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. M. F. thanks the members of CCAPP and the astronomy department at Ohio State University for their hospitality during a visit made possible by the Price Prize and for interesting discussions on the LLS correlation function. J.X.P. is supported by NSF grant AST-1010004. A. D. acknowledges support by ISF grant 24/12, by GIF grant G-1052-104.7/2009, and by a DIP-DFG grant. A. D. and J.P. acknowledge support by NSF grant AST-1010033. D. C. is supported by the JdC subprogram JCI-2010-07122. NR 121 TC 35 Z9 35 U1 0 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 JAN 1 PY 2014 VL 780 IS 1 AR 74 DI 10.1088/0004-637X/780/1/74 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100074 ER PT J AU Guo, F Giacalone, J AF Guo, Fan Giacalone, Joe TI SMALL-SCALE GRADIENTS OF CHARGED PARTICLES IN THE HELIOSPHERIC MAGNETIC FIELD SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmic rays; diffusion; Sun: flares; Sun: magnetic fields; turbulence ID SOLAR-ENERGETIC PARTICLES; COSMIC-RAY PROPAGATION; PERPENDICULAR TRANSPORT; INNER HELIOSPHERE; WIND TURBULENCE; DIFFUSION; LINES; FLUCTUATIONS; SPECTRA; RANGE AB Using numerical simulations of charged-particles propagating in the heliospheric magnetic field, we study small-scale gradients, or "dropouts," in the intensity of solar energetic particles seen at 1 AU. We use two turbulence models, the foot-point random motion model and the two-component model, to generate fluctuating magnetic fields similar to spacecraft observations at 1 AU. The turbulence models include a Kolmogorov-like magnetic field power spectrum containing a broad range of spatial scales from those that lead to large-scale field-line random walk to small scales leading to resonant pitch-angle scattering of energetic particles. We release energetic protons (20 keV-10 MeV) from a spatially compact and instantaneous source. The trajectories of energetic charged particles in turbulent magnetic fields are numerically integrated. Spacecraft observations are mimicked by collecting particles in small windows when they pass the windows at a distance of 1 AU. We show that small-scale gradients in the intensity of energetic particles and velocity dispersions observed by spacecraft can be reproduced using the foot-point random motion model. However, no dropouts are seen in simulations using the two-component magnetic turbulence model. We also show that particle scattering in the solar wind magnetic field needs to be infrequent for intensity dropouts to form. C1 [Guo, Fan] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Guo, Fan; Giacalone, Joe] Univ Arizona, Dept Planetary Sci, Tucson, AZ 85721 USA. [Guo, Fan; Giacalone, Joe] Univ Arizona, Lunar & Planetary Lab, Tucson, AZ 85721 USA. RP Guo, F (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM guofan.ustc@gmail.com RI Guo, Fan/H-1723-2013; OI Guo, Fan/0000-0003-4315-3755 FU NASA [NNX11AO64G]; NSF [AGS1154223] FX F.G. benefited from the conversations with Randy Jokipii, Jozsef Kota, Federico Fraschetti, Andrey Beresnyak, Gang Qin, Joseph Mazur, and William Matthaeus. This work was supported by NASA under grant NNX11AO64G and by NSF under grant AGS1154223. Part of the computational resource supporting this work were provided by the NASA High-End Computing (HEC) Program through the NASA Advanced Supercomputing (NAS) Division at Ames Research Center. NR 44 TC 6 Z9 6 U1 0 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 JAN 1 PY 2014 VL 780 IS 1 AR 16 DI 10.1088/0004-637X/780/1/16 PG 10 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100016 ER PT J AU Heitmann, K Lawrence, E Kwan, J Habib, S Higdon, D AF Heitmann, Katrin Lawrence, Earl Kwan, Juliana Habib, Salman Higdon, David TI THE COYOTE UNIVERSE EXTENDED: PRECISION EMULATION OF THE MATTER POWER SPECTRUM SO ASTROPHYSICAL JOURNAL LA English DT Article DE large-scale structure of universe; methods: statistical ID WEAK-LENSING SURVEYS; MASS FUNCTION; COSMOLOGICAL SIMULATIONS; BARYONS; MODEL; TELESCOPE; EVOLUTION; CONSTANT; DESIGN AB Modern sky surveys are returning precision measurements of cosmological statistics such as weak lensing shear correlations, the distribution of galaxies, and cluster abundance. To fully exploit these observations, theorists must provide predictions that are at least as accurate as the measurements, as well as robust estimates of systematic errors that are inherent to the modeling process. In the nonlinear regime of structure formation, this challenge can only be overcome by developing a large-scale, multi-physics simulation capability covering a range of cosmological models and astrophysical processes. As a first step to achieving this goal, we have recently developed a prediction scheme for the matter power spectrum (a so-called emulator), accurate at the 1% level out to k similar to 1Mpc(-1) and z = 1 for wCDM cosmologies based on a set of high-accuracy N-body simulations. It is highly desirable to increase the range in both redshift and wavenumber and to extend the reach in cosmological parameter space. To make progress in this direction, while minimizing computational cost, we present a strategy that maximally reuses the original simulations. We demonstrate improvement over the original spatial dynamic range by an order of magnitude, reaching k similar to 10 h Mpc(-1), a four-fold increase in redshift coverage, to z = 4, and now include the Hubble parameter as a new independent variable. To further the range in k and z, a new set of nested simulations run at modest cost is added to the original set. The extension in h is performed by including perturbation theory results within a multi-scale procedure for building the emulator. This economical methodology still gives excellent error control, similar to 5% near the edges of the domain of applicability of the emulator. A public domain code for the new emulator is released as part of the work presented in this paper. C1 [Heitmann, Katrin; Kwan, Juliana; Habib, Salman] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Heitmann, Katrin; Habib, Salman] Argonne Natl Lab, Math & Comp Sci Div, Lemont, IL 60439 USA. [Heitmann, Katrin; Habib, Salman] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Heitmann, Katrin; Habib, Salman] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Lawrence, Earl; Higdon, David] Los Alamos Natl Lab, CCS Div, Los Alamos, NM 87545 USA. RP Heitmann, K (reprint author), Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. FU DOE [W-7405-ENG-36]; Scientific Discovery through Advanced Computing (SciDAC) program; U.S. Department of Energy, Office of Science, High Energy Physics, and Advanced Scientific Computing Research; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; DOE/SC [DE-AC02-06CH11357]; Argonne, a U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX Part of this research was supported by the DOE under contract W-7405-ENG-36. Partial support for this work was provided by the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, High Energy Physics, and Advanced Scientific Computing Research. We are grateful to Martin White and Christian Wagner for their important contributions to the original Coyote Universe series which forms the basis of this new work. We thank Tim Eifler and Adrian Pope for useful discussions. We would like to thank Volker Springel for making Gadget-2 publicly available and Jordan Carlson for the Copter code. We would also like to thank Taruya et al. for making their perturbation code publicly available, as it was very helpful in double-checking some of our results.; We are grateful for computing time granted to us as part of the Los Alamos Open Supercomputing Initiative. This research used resources at NERSC (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 research used resources of the ALCF, which is supported by DOE/SC under contract DE-AC02-06CH11357; 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 60 TC 64 Z9 64 U1 0 U2 2 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 JAN 1 PY 2014 VL 780 IS 1 AR 111 DI 10.1088/0004-637X/780/1/111 PG 18 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100111 ER PT J AU Leggett, SK Liu, MC Dupuy, TJ Morley, CV Marley, MS Saumon, D AF Leggett, S. K. Liu, Michael C. Dupuy, Trent J. Morley, Caroline V. Marley, M. S. Saumon, D. TI RESOLVED SPECTROSCOPY OF THE T8.5 AND Y0-0.5 BINARY WISEPC J121756.91+162640.2AB SO ASTROPHYSICAL JOURNAL LA English DT Article DE brown dwarfs; stars: atmospheres ID COOLEST BROWN DWARFS; SURVEY-EXPLORER WISE; T-DWARFS; LOW-MASS; L/T TRANSITION; Y DWARFS; DISCOVERY; SPECTRA; SYSTEM; ATMOSPHERES AB We present 0.9-2.5 mu m resolved spectra for the ultracool binary WISEPC J121756.91+162640.2AB. The system consists of a pair of brown dwarfs that straddles the currently defined T/Y spectral type boundary. We use synthetic spectra generated by model atmospheres that include chloride and sulfide clouds (Morley et al.), the distance to the system (Dupuy & Kraus), and the radius of each component based on evolutionary models (Saumon & Marley) to determine a probable range of physical properties for the binary. The effective temperature of the T8.5 primary is 550-600 K and that of the Y0-Y0.5 secondary is approximate to 450 K. The atmospheres of both components are either free of clouds or have extremely thin cloud layers. We find that the masses of the primary and secondary are 30 and 22 M-Jup, respectively, and that the age of the system is 4-8 Gyr. This age is consistent with astrometric measurements (Dupuy & Kraus) that show that the system has kinematics intermediate between those of the thin and thick disks of the Galaxy. An older age is also consistent with an indication by the H-K colors that the system is slightly metal poor. C1 [Leggett, S. K.] Northern Operat Ctr, Gemini Observ, Hilo, HI 96720 USA. [Liu, Michael C.] Univ Hawaii, Inst Astron, Honolulu, HI 96822 USA. [Dupuy, Trent J.] Smithsonian Astrophys Observ, Cambridge, MA 02138 USA. [Morley, Caroline V.] Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Marley, M. S.] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA. [Saumon, D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Leggett, SK (reprint author), Northern Operat Ctr, Gemini Observ, 670 North Aohoku Pl, Hilo, HI 96720 USA. EM sleggett@gemini.edu RI Marley, Mark/I-4704-2013; OI Marley, Mark/0000-0002-5251-2943; Leggett, Sandy/0000-0002-3681-2989 FU NSF [AST09-09222]; NASA [NNH11AQ54I]; Gemini Observatory; National Aeronautics and Space Administration FX This research was supported by NSF grant AST09-09222 awarded to M. C. L. D. S. is supported by NASA Astrophysics Theory grant NNH11AQ54I. Based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (United States), the Science and Technology Facilities Council (United Kingdom), the National Research Council (Canada), CONICYT (Chile), the Australian Research Council (Australia), Ministerio da Ciencia, Tecnologia e Inovacao (Brazil) and Ministerio de Ciencia, Tecnologia e Innovacion Productiva (Argentina). S.K.L.'s research is supported by Gemini 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. This research has made use of the NASA/IPAC Infrared Science Archive, which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration. NR 49 TC 4 Z9 4 U1 0 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 JAN 1 PY 2014 VL 780 IS 1 AR 62 DI 10.1088/0004-637X/780/1/62 PG 8 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100062 ER PT J AU Lugaro, M Tagliente, G Karakas, AI Milazzo, PM Kappeler, F Davis, AM Savina, MR AF Lugaro, Maria Tagliente, Giuseppe Karakas, Amanda I. Milazzo, Paolo M. Kaeppeler, Franz Davis, Andrew M. Savina, Michael R. TI THE IMPACT OF UPDATED Zr NEUTRON-CAPTURE CROSS SECTIONS AND NEW ASYMPTOTIC GIANT BRANCH MODELS ON OUR UNDERSTANDING OF THE S PROCESS AND THE ORIGIN OF STARDUST SO ASTROPHYSICAL JOURNAL LA English DT Article DE nuclear reactions, nucleosynthesis, abundances; stars: AGB and post-AGB ID PRESOLAR SIC GRAINS; THERMONUCLEAR REACTION-RATES; SILICON-CARBIDE GRAINS; DREDGE-UP PHENOMENON; AGB STARS; LOW-MASS; PROCESS NUCLEOSYNTHESIS; GRAPHITE GRAINS; CARBON STARS; ISOTOPIC COMPOSITIONS AB We present model predictions for the Zr isotopic ratios produced by slow neutron captures in C-rich asymptotic giant branch (AGB) stars of masses 1.25-4 M-circle dot and metallicities Z = 0.01-0.03, and compare them to data from single meteoritic stardust silicon carbide (SiC) and high-density graphite grains that condensed in the outflows of these stars. We compare predictions produced using the Zr neutron-capture cross sections from Bao et al. and from n_TOF experiments at CERN, and present a new evaluation for the neutron-capture cross section of the unstable isotope Zr-95, the branching point leading to the production of Zr-96. The new cross sections generally present an improved match with the observational data, except for the Zr-92/Zr-94 ratios, which are on average still substantially higher than predicted. The Zr-96/Zr-94 ratios can be explained using our range of initial stellar masses, with the most Zr-96-depleted grains originating from AGB stars of masses 1.8-3 M-circle dot and the others from either lower or higher masses. The Zr-90,Zr-91/Zr-94 variations measured in the grains are well reproduced by the range of stellar metallicities considered here, which is the same needed to cover the Si composition of the grains produced by the chemical evolution of the Galaxy. The Zr-92/Zr-94 versus Si-29/Si-28 positive correlation observed in the available data suggests that stellar metallicity rather than rotation plays the major role in covering the Zr-90,Zr-91,Zr-92/Zr-94 spread. C1 [Lugaro, Maria] Monash Univ, Monash Ctr Astrophys MoCA, Clayton, Vic 3800, Australia. [Tagliente, Giuseppe] Ist Nazl Fis Nucl, I-70126 Bari, Italy. [Karakas, Amanda I.] Australian Natl Univ, Res Sch Astron & Astrophys, Canberra, ACT 2611, Australia. [Milazzo, Paolo M.] Ist Nazl Fis Nucl, Trieste, Italy. [Kaeppeler, Franz] Karlsruhe Inst Technol, D-76021 Karlsruhe, Germany. [Davis, Andrew M.] Univ Chicago, Dept Geophys Sci, Chicago, IL 60637 USA. [Savina, Michael R.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Tagliente, Giuseppe] Univ Ghent, B-9000 Ghent, Belgium. [Davis, Andrew M.; Savina, Michael R.] Chicago Ctr Cosmochem, Chicago, IL USA. [Davis, Andrew M.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA. RP Lugaro, M (reprint author), Monash Univ, Monash Ctr Astrophys MoCA, Clayton, Vic 3800, Australia. EM maria.lugaro@monash.edu; giuseppe.tagliente@ba.infn.it; amanda.karakas@anu.edu.au; paolo.milazzo@ts.infn.it; franz.kaeppeler@kit.edu; a-davis@uchicago.edu; msavina@anl.gov OI Davis, Andrew/0000-0001-7955-6236 FU NCI National Facility at the ANU; National Aeronautics and Space Administration; US Department of Energy, BES Division of Materials Science and Engineering [DEAC02-06CH11357]; [FT100100305]; [FT10100475] FX We thank Mark van Raai and Robin Humble for support on the post-processing code. We thank Peter Hoppe for discussion on grain data. We acknowledge the constructive criticism of the anonymous referee, who greatly helped us to improve the structure, focus, and clarity of the paper. M.L. and A.I.K. are grateful for the support of the NCI National Facility at the ANU. M.L. is an ARC Future Fellow (supported by grant FT100100305). A.I.K. is an ARC Future Fellow (supported by grant FT10100475). This work was partially supported by the National Aeronautics and Space Administration, through grants to A.M.D. and M.R.S. The CHARISMA instrument at Argonne National Laboratory is supported by the US Department of Energy, BES Division of Materials Science and Engineering, under contract DEAC02-06CH11357. NR 120 TC 16 Z9 16 U1 2 U2 9 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 JAN 1 PY 2014 VL 780 IS 1 AR 95 DI 10.1088/0004-637X/780/1/95 PG 14 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100095 ER PT J AU Matthews, B Kennedy, G Sibthorpe, B Booth, M Wyatt, M Broekhoven-Fiene, H Macintosh, B Marois, C AF Matthews, Brenda Kennedy, Grant Sibthorpe, Bruce Booth, Mark Wyatt, Mark Broekhoven-Fiene, Hannah Macintosh, Bruce Marois, Christian TI RESOLVED IMAGING OF THE HR 8799 DEBRIS DISK WITH HERSCHEL SO ASTROPHYSICAL JOURNAL LA English DT Article DE circumstellar matter; planetary systems; stars: individual (HR 8799) ID FOMALHAUT B; TERRESTRIAL PLANETS; EPSILON ERIDANI; SOLAR-SYSTEM; NEARBY STARS; VEGA; IMAGES; DUST; ORBIT; BELT AB We present Herschel far-infrared and submillimeter maps of the debris disk associated with the HR 8799 planetary system. We resolve the outer disk emission at 70, 100, 160, and 250 mu m and detect the disk at 350 and 500 mu m. A smooth model explains the observed disk emission well. We observe no obvious clumps or asymmetries associated with the trapping of planetesimals that is a potential consequence of planetary migration in the system. We estimate that the disk eccentricity must be <0.1. As in previous work by Su et al., we find a disk with three components: a warm inner component and two outer components, a planetesimal belt extending from 100 to 310 AU, with some flexibility (+/- 10 AU) on the inner edge, and the external halo that extends to similar to 2000 AU. We measure the disk inclination to be 26 degrees +/- 3 degrees from face-on at a position angle of 64 degrees E of N, establishing that the disk is coplanar with the star and planets. The spectral energy distribution of the disk is well fit by blackbody grains whose semi-major axes lie within the planetesimal belt, suggesting an absence of small grains. The wavelength at which the spectrum steepens from blackbody, 47 +/- 30 mu m, however, is short compared with other A star debris disks, suggesting that there are atypically small grains likely populating the halo. The PACS longer wavelength data yield a lower disk color temperature than do MIPS data (24 and 70 mu m), implying two distinct halo dust-grain populations. C1 [Matthews, Brenda; Booth, Mark; Broekhoven-Fiene, Hannah; Marois, Christian] Natl Res Council Canada Herzberg Astron & Astroph, Victoria, BC V9E 2E7, Canada. [Matthews, Brenda; Booth, Mark; Broekhoven-Fiene, Hannah] Univ Victoria, Dept Phys & Astron, Victoria, BC V8P 5C2, Canada. [Kennedy, Grant; Wyatt, Mark] Univ Cambridge, Inst Astron, Cambridge CB3 0HA, England. [Sibthorpe, Bruce] Univ Groningen, SRON Netherlands Inst Space Res, NL-9700 AV Groningen, Netherlands. [Booth, Mark] Pontificia Univ Catolica Chile, Inst Astrofis, Santiago 7820436, Chile. [Macintosh, Bruce] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Macintosh, Bruce] Stanford Univ, Dept Phys, Palo Alto, CA 94304 USA. [Macintosh, Bruce] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Palo Alto, CA 94304 USA. RP Matthews, B (reprint author), Natl Res Council Canada Herzberg Astron & Astroph, 5071 W Saanich Rd, Victoria, BC V9E 2E7, Canada. OI Booth, Mark/0000-0001-8568-6336; Kennedy, Grant/0000-0001-6831-7547 FU Natural Science and Engineering Council (NSERC) of Canada; European Union through ERC [279973]; U.S. Department of Energy by Lawrence Livermore National Library [DE-AC52-07NA27344] FX We gratefully acknowledge the thorough report provided by our referee. B.C.M., M.B., and H.B.F. acknowledge the support of a Discovery Grant and a Discovery Accelerator Supplement from the Natural Science and Engineering Council (NSERC) of Canada. M.C.W. and G.K. are grateful for support from the European Union through ERC grant number 279973. A portion of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Library under contract DE-AC52-07NA27344. NR 64 TC 32 Z9 32 U1 0 U2 2 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 JAN 1 PY 2014 VL 780 IS 1 AR 97 DI 10.1088/0004-637X/780/1/97 PG 12 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100097 ER PT J AU Natalucci, L Tomsick, JA Bazzano, A Smith, DM Bachetti, M Barret, D Boggs, SE Christensen, FE Craig, WW Fiocchi, M Furst, F Grefenstette, BW Hailey, CJ Harrison, FA Krivonos, R Kuulkers, E Miller, JM Pottschmidt, K Stern, D Ubertini, P Walton, DJ Zhang, WW AF Natalucci, Lorenzo Tomsick, John A. Bazzano, Angela Smith, David M. Bachetti, Matteo Barret, Didier Boggs, Steven E. Christensen, Finn E. Craig, William W. Fiocchi, Mariateresa Fuerst, Felix Grefenstette, Brian W. Hailey, Charles J. Harrison, Fiona A. Krivonos, Roman Kuulkers, Erik Miller, Jon M. Pottschmidt, Katja Stern, Daniel Ubertini, Pietro Walton, Dominic J. Zhang, William W. TI NuSTAR AND INTEGRAL OBSERVATIONS OF A LOW/HARD STATE OF 1E1740.7-2942 SO ASTROPHYSICAL JOURNAL LA English DT Article DE accretion, accretion disks; black hole physics; X-rays: binaries; X-rays: individual (1E 1740.7-2942) ID X-RAY SOURCES; 1E 1740.7-2942; GALACTIC-CENTER; CYGNUS X-1; COMPTONIZATION MODELS; SUZAKU OBSERVATIONS; ACCRETION DISCS; GRS 1758-258; HARD STATE; EMISSION AB The microquasar 1E1740.7-2942, also known as the "Great Annihilator," was observed by NuSTAR in the summer of 2012. We have analyzed in detail two observations taken similar to 2 weeks apart, for which we measure hard and smooth spectra typical of the low/hard state. A few weeks later the source flux declined significantly. Nearly simultaneous coverage by INTEGRAL is available from its Galactic Center monitoring campaign lasting similar to 2.5 months. These data probe the hard state spectrum from 1E1740.7-2942 before the flux decline. We find good agreement between the spectra taken with IBIS/ISGRI and NuSTAR, with the measurements being compatible with a change in flux with no spectral variability. We present a detailed analysis of the NuSTAR spectral and timing data and upper limits for reflection of the high energy emission. We show that the high energy spectrum of this X-ray binary is well described by thermal Comptonization. C1 [Natalucci, Lorenzo; Bazzano, Angela; Fiocchi, Mariateresa; Ubertini, Pietro] INAF, Ist Astrofis & Planetol Spaziali, I-00133 Rome, Italy. [Tomsick, John A.; Boggs, Steven E.; Craig, William W.; Krivonos, Roman] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Smith, David M.] Univ Calif Santa Cruz, Dept Phys, Santa Cruz, CA 95064 USA. [Smith, David M.] Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Santa Cruz, CA 95064 USA. [Bachetti, Matteo; Barret, Didier] Univ Toulouse, UPS OMP, IRAP, Toulouse, France. [Bachetti, Matteo; Barret, Didier] Inst Rech Astrophys & Planetol, CNRS, F-31028 Toulouse 4, France. [Christensen, Finn E.] Tech Univ Denmark, Natl Space Inst, DTU Space, DK-2800 Lyngby, Denmark. [Craig, William W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Fuerst, Felix; Grefenstette, Brian W.; Harrison, Fiona A.; Walton, Dominic J.] CALTECH, Cahill Ctr Astron & Astrophys, Pasadena, CA 91125 USA. [Hailey, Charles J.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [Kuulkers, Erik] European Space Astron Ctr ESA ESAC, Sci Operat Dept, E-28691 Villanueva De La Canada, Madrid, Spain. [Miller, Jon M.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Pottschmidt, Katja] CRESST, Greenbelt, MD 20771 USA. [Pottschmidt, Katja] NASA, Goddard Space Flight Ctr, Astrophys Sci Div, Greenbelt, MD 20771 USA. [Pottschmidt, Katja] Univ Maryland Baltimore Cty, Ctr Space Sci & Technol, Baltimore, MD 21250 USA. [Stern, Daniel] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Zhang, William W.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. RP Natalucci, L (reprint author), INAF, Ist Astrofis & Planetol Spaziali, Via Fosso del Cavaliere, I-00133 Rome, Italy. EM lorenzo.natalucci@iaps.inaf.it RI Boggs, Steven/E-4170-2015; OI Boggs, Steven/0000-0001-9567-4224; Bachetti, Matteo/0000-0002-4576-9337; Fiocchi, Mariateresa/0000-0001-5697-6019 FU NASA [NNG08FD60C]; Italian Space Agency (ASI) by ASI/INAF [I/037/12/0-011/13, I/033/10/0]; Centre National d'Etudes Spatiales (CNES) FX This work was supported under NASA contract No. NNG08FD60C, and 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). L.N. wishes to acknowledge the Italian Space Agency (ASI) for financial support by ASI/INAF grants I/037/12/0-011/13 and I/033/10/0 and the engineering support of M. Federici for setup and maintenance of the INTEGRAL archive and Data Analysis Software at IAPS. M. B. wishes to acknowledge the support from the Centre National d'Etudes Spatiales (CNES). NR 52 TC 11 Z9 11 U1 0 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 JAN 1 PY 2014 VL 780 IS 1 AR 63 DI 10.1088/0004-637X/780/1/63 PG 8 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100063 ER PT J AU Smith, M Bacon, DJ Nichol, RC Campbell, H Clarkson, C Maartens, R D'Andrea, CB Bassett, BA Cinabro, D Finley, DA Frieman, JA Galbany, L Garnavich, PM Olmstead, MD Schneider, DP Shapiro, C Sollerman, J AF Smith, Mathew Bacon, David J. Nichol, Robert C. Campbell, Heather Clarkson, Chris Maartens, Roy D'Andrea, Chris B. Bassett, Bruce A. Cinabro, David Finley, David A. Frieman, Joshua A. Galbany, Lluis Garnavich, Peter M. Olmstead, Matthew D. Schneider, Donald P. Shapiro, Charles Sollerman, Jesper TI THE EFFECT OF WEAK LENSING ON DISTANCE ESTIMATES FROM SUPERNOVAE SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmology: observations; distance scale; supernovae: general; surveys ID DIGITAL SKY SURVEY; COSMIC MAGNIFICATION STATISTICS; HUBBLE-SPACE-TELESCOPE; II SN SURVEY; IA SUPERNOVAE; LEGACY SURVEY; HOST GALAXIES; SDSS-III; INHOMOGENEOUS UNIVERSE; COSMOLOGICAL CONSTANT AB Using a sample of 608 Type Ia supernovae from the SDSS-II and BOSS surveys, combined with a sample of foreground galaxies from SDSS-II, we estimate the weak lensing convergence for each supernova line of sight. We find that the correlation between this measurement and the Hubble residuals is consistent with the prediction from lensing (at a significance of 1.7 sigma). Strong correlations are also found between the residuals and supernova nuisance parameters after a linear correction is applied. When these other correlations are taken into account, the lensing signal is detected at 1.4 sigma. We show, for the first time, that distance estimates from supernovae can be improved when lensing is incorporated, by including a new parameter in the SALT2 methodology for determining distance moduli. The recovered value of the new parameter is consistent with the lensing prediction. Using cosmic microwave background data from WMAP7, H-0 data from Hubble Space Telescope and Sloan Digital Sky Survey (SDSS) Baryon acoustic oscillations measurements, we find the best-fit value of the new lensing parameter and show that the central values and uncertainties on Omega m and w are unaffected. The lensing of supernovae, while only seen at marginal significance in this low-redshift sample, will be of vital importance for the next generation of surveys, such as DES and LSST, which will be systematics-dominated. C1 [Smith, Mathew; Maartens, Roy] Univ Western Cape, Dept Phys, ZA-7535 Cape Town, South Africa. [Smith, Mathew; Bassett, Bruce A.] S African Astron Observ, ZA-7935 Cape Town, South Africa. [Bacon, David J.; Nichol, Robert C.; Campbell, Heather; Maartens, Roy; D'Andrea, Chris B.] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. [Clarkson, Chris] Univ Cape Town, Dept Math & Appl Math, ACGC, ZA-7701 Rondebosch, South Africa. [Bassett, Bruce A.] African Inst Math Sci, ZA-7945 Muizenberg, South Africa. [Cinabro, David] Wayne State Univ, Dept Phys & Astron, Detroit, MI 48202 USA. [Finley, David A.; Frieman, Joshua A.] Fermilab Natl Accelerator Lab, Ctr Particle Astrophys, Batavia, IL 60510 USA. [Frieman, Joshua A.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Frieman, Joshua A.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Galbany, Lluis] Inst Super Tecn, CENTRA Ctr Multidisciplinar Astrofis, P-1049001 Lisbon, Portugal. [Galbany, Lluis] Univ Autonoma Barcelona, Inst Fis Altes Energies, E-08193 Bellaterra, Barcelona, Spain. [Garnavich, Peter M.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Olmstead, Matthew D.] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. [Schneider, Donald P.] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA. [Schneider, Donald P.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Shapiro, Charles] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Sollerman, Jesper] AlbaNova, Dept Astron, Oskar Klein Ctr, SE-10691 Stockholm, Sweden. RP Smith, M (reprint author), Univ Western Cape, Dept Phys, ZA-7535 Cape Town, South Africa. EM matsmith2@gmail.com RI Galbany, Lluis/A-8963-2017; OI Galbany, Lluis/0000-0002-1296-6887; Sollerman, Jesper/0000-0003-1546-6615; Maartens, Roy/0000-0001-9050-5894 FU South African Square Kilometre Array Project; South African National Research Foundation; UK Science and Technology Facilities Council [ST/H002774/1, ST/K0090X/1]; STFC grant [ST/K00090X/1]; Royal Society-NRF International Exchange Grant; NASA Postdoctoral Program fellowship through the Jet Propulsion Laboratory, California Institute of Technology; Alfred P. Sloan Foundation; National Science Foundation; U.S. Department of Energy; National Aeronautics and Space Administration; Japanese Monbukagakusho; Max Planck Society; Higher Education Funding Council for England; U.S. Department of Energy Office of Science FX Please contact the authors to request access to research materials discussed in this paper. M.S. and R.M. are supported by the South African Square Kilometre Array Project and the South African National Research Foundation. D.B., R.N., and R.M. are supported by the UK Science and Technology Facilities Council (Grant Nos. ST/H002774/1 and ST/K0090X/1). The work of C.C. and B.B. was supported by the South African National Research Foundation. This work was partially support by STFC grant ST/K00090X/1 and a Royal Society-NRF International Exchange Grant. C.S. is funded by a NASA Postdoctoral Program fellowship through the Jet Propulsion Laboratory, California Institute of Technology. Computations were done on the Sciama High Performance Compute (HPC) cluster which is supported by the ICG, SEPNet and the University of Portsmouth. M.S. thanks Russell Johnston for insightful comments.; Funding for the SDSS and SDSS-II has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, the U.S. Department of Energy, the National Aeronautics and Space Administration, the Japanese Monbukagakusho, the Max Planck Society, and the Higher Education Funding Council for England. The SDSS Web site is http://www.sdss.org/.; Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, and the U.S. Department of Energy Office of Science. The SDSS-III Web site is http://www.sdss3.org/. NR 83 TC 14 Z9 14 U1 0 U2 2 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 JAN 1 PY 2014 VL 780 IS 1 AR 24 DI 10.1088/0004-637X/780/1/24 PG 13 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100024 ER PT J AU Tomsick, JA Nowak, MA Parker, M Miller, JM Fabian, AC Harrison, FA Bachetti, M Barret, D Boggs, SE Christensen, FE Craig, WW Forster, K Furst, F Grefenstette, BW Hailey, CJ King, AL Madsen, KK Natalucci, L Pottschmidt, K Ross, RR Stern, D Walton, DJ Wilms, J Zhang, WW AF Tomsick, John A. Nowak, Michael A. Parker, Michael Miller, Jon M. Fabian, Andy C. Harrison, Fiona A. Bachetti, Matteo Barret, Didier Boggs, Steven E. Christensen, Finn E. Craig, William W. Forster, Karl Fuerst, Felix Grefenstette, Brian W. Hailey, Charles J. King, Ashley L. Madsen, Kristin K. Natalucci, Lorenzo Pottschmidt, Katja Ross, Randy R. Stern, Daniel Walton, Dominic J. Wilms, Joern Zhang, William W. TI THE REFLECTION COMPONENT FROM CYGNUS X-1 IN THE SOFT STATE MEASURED BY NuSTAR AND SUZAKU SO ASTROPHYSICAL JOURNAL LA English DT Article DE accretion, accretion disks; black hole physics; stars: individual (Cygnus X-1); X-rays: general; X-rays: stars ID ACTIVE GALACTIC NUCLEI; SPINNING BLACK-HOLE; X-RAY SOURCES; ACCRETION DISK; LOW/HARD STATE; HARD STATE; LINE; SPECTRA; ENERGY; MASS AB The black hole binary Cygnus X-1 was observed in late 2012 with the Nuclear Spectroscopic Telescope Array (NuSTAR) and Suzaku, providing spectral coverage over the similar to 1-300 keV range. The source was in the soft state with a multi-temperature blackbody, power law, and reflection components along with absorption from highly ionized material in the system. The high throughput of NuSTAR allows for a very high quality measurement of the complex iron line region as well as the rest of the reflection component. The iron line is clearly broadened and is well described by a relativistic blurring model, providing an opportunity to constrain the black hole spin. Although the spin constraint depends somewhat on which continuum model is used, we obtain a(*) > 0.83 for all models that provide a good description of the spectrum. However, none of our spectral fits give a disk inclination that is consistent with the most recently reported binary values for Cyg X-1. This may indicate that there is a > 13 degrees misalignment between the orbital plane and the inner accretion disk (i.e., a warped accretion disk) or that there is missing physics in the spectral models. C1 [Tomsick, John A.; Boggs, Steven E.; Craig, William W.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Nowak, Michael A.] MIT, Kavli Inst Astrophys, Cambridge, MA 02139 USA. [Parker, Michael; Fabian, Andy C.] Univ Cambridge, Inst Astron, Cambridge CB3 0HA, England. [Miller, Jon M.; King, Ashley L.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Harrison, Fiona A.; Forster, Karl; Fuerst, Felix; Grefenstette, Brian W.; Madsen, Kristin K.; Walton, Dominic J.] CALTECH, Cahill Ctr Astron & Astrophys, Pasadena, CA 91125 USA. [Bachetti, Matteo; Barret, Didier] Univ Toulouse, UPS OMP, IRAP, F-31400 Toulouse, France. [Bachetti, Matteo; Barret, Didier] Inst Rech Astrophys & Planetol, CNRS, F-31028 Toulouse 4, France. [Christensen, Finn E.] Tech Univ Denmark, Natl Space Inst, DTU Space, DK-2800 Lyngby, Denmark. [Craig, William W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Hailey, Charles J.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [Natalucci, Lorenzo] INAF IAPS, Ist Nazl Astrofis, I-00133 Rome, Italy. [Pottschmidt, Katja] CRESST, Greenbelt, MD 20771 USA. [Pottschmidt, Katja; Zhang, William W.] NASA, Goddard Space Flight Ctr, Astrophys Sci Div, Greenbelt, MD 20771 USA. [Pottschmidt, Katja] Univ Maryland Baltimore Cty, Ctr Space Sci & Technol, Baltimore, MD 21250 USA. [Ross, Randy R.] Coll Holy Cross, Dept Phys, Worcester, MA 01610 USA. [Stern, Daniel] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Wilms, Joern] Dr Karl Remeis Sternwarte & Erlangen Ctr Astropar, D-96049 Bamberg, Germany. [Zhang, William W.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. RP Tomsick, JA (reprint author), Univ Calif Berkeley, Space Sci Lab, 7 Gauss Way, Berkeley, CA 94720 USA. EM jtomsick@ssl.berkeley.edu RI Wilms, Joern/C-8116-2013; Boggs, Steven/E-4170-2015; XRAY, SUZAKU/A-1808-2009 OI Bachetti, Matteo/0000-0002-4576-9337; Madsen, Kristin/0000-0003-1252-4891; Wilms, Joern/0000-0003-2065-5410; Boggs, Steven/0000-0001-9567-4224; FU NASA [NNG08FD60C]; National Aeronautics and Space Administration; NASA Astrophysics Data Analysis Program [NNX13AE98G]; Italian Space Agency (ASI) by ASI/INAF [I/037/12/0-011/13] FX This work was supported under NASA Contract No. NNG08FD60C and 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). J.A.T. acknowledges partial support from NASA Astrophysics Data Analysis Program grant NNX13AE98G. L.N. wishes to acknowledge the Italian Space Agency (ASI) for financial support by ASI/INAF grant I/037/12/0-011/13. J.A.T. thanks L. Brenneman, G. Matt, and D. Ballantyne for useful discussions about reflection modeling. This work made use of IDL software written by N. Barriere for rebinning the NuSTAR spectra. This research has made use of the MAXI data provided by RIKEN, JAXA, and the MAXI team. NR 58 TC 39 Z9 39 U1 0 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 JAN 1 PY 2014 VL 780 IS 1 AR 78 DI 10.1088/0004-637X/780/1/78 PG 10 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 279CN UT WOS:000328937100078 ER PT S AU Close, D Xu, TT Ripp, S Sayler, G AF Close, Dan Xu, Tingting Ripp, Steven Sayler, Gary BE Badr, CE TI Real-Time Bioluminescent Tracking of Cellular Population Dynamics SO BIOLUMINESCENT IMAGING: METHODS AND PROTOCOLS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE Bacterial luciferase; lux; Optical imaging; Cell culture; Population tracking; Screening ID DRUG DISCOVERY AB Cellular population dynamics are routinely monitored across many diverse fields for a variety of purposes. In general, these dynamics are assayed either through the direct counting of cellular aliquots followed by extrapolation to the total population size, or through the monitoring of signal intensity from any number of externally stimulated reporter proteins. While both viable methods, here we describe a novel technique that allows for the automated, non-destructive tracking of cellular population dynamics in real-time. This method, which relies on the detection of a continuous bioluminescent signal produced through expression of the bacterial luciferase gene cassette, provides a low cost, low time-intensive means for generating additional data compared to alternative methods. C1 [Close, Dan] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA. [Close, Dan; Xu, Tingting; Sayler, Gary] Univ Tennessee, Joint Inst Biol Sci, Knoxville, TN USA. [Xu, Tingting; Ripp, Steven; Sayler, Gary] Univ Tennessee, Ctr Environm Biotechnol, Knoxville, TN 37932 USA. RP Close, D (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA. RI Ripp, Steven/B-2305-2008; Close, Dan/A-4417-2012 OI Ripp, Steven/0000-0002-6836-1764; FU NIEHS NIH HHS [R44 ES022567] NR 10 TC 0 Z9 0 U1 0 U2 4 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-62703-717-4; 978-1-62703-718-1 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2014 VL 1098 BP 107 EP 116 DI 10.1007/978-1-62703-718-1_9 D2 10.1007/978-1-62703-718-1 PG 10 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Radiology, Nuclear Medicine & Medical Imaging SC Biochemistry & Molecular Biology; Radiology, Nuclear Medicine & Medical Imaging GA BJJ04 UT WOS:000328378700010 PM 24166372 ER PT J AU Whitaker, JB Kuvychko, IV Shustova, NB Chen, YS Strauss, SH Boltalina, OV AF Whitaker, James B. Kuvychko, Igor V. Shustova, Natalia B. Chen, Yu-Sheng Strauss, Steven H. Boltalina, Olga V. TI An elusive fulvene 1,7,11,24-C-60(CF3)(4) and its unusual reactivity SO CHEMICAL COMMUNICATIONS LA English DT Article ID X-RAY-STRUCTURE; ADDITIONS; FULLERENE; CRYSTAL AB The X-ray crystal structure of a trifluoromethylfullerene (TMF), 1,7,11,24-C-60(CF3)(4), is reported for the first time. This elusive intermediate, while highly air stable as a solid, exhibits highly regioselective reactivity towards molecular oxygen in polar solvents, and only when exposed to light. C1 [Whitaker, James B.; Kuvychko, Igor V.; Shustova, Natalia B.; Strauss, Steven H.; Boltalina, Olga V.] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. [Chen, Yu-Sheng] Univ Chicago, Adv Photon Source, ChemMatCARS, Argonne, IL 60439 USA. RP Strauss, SH (reprint author), Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. EM steven.strauss@colostate.edu; olga.boltalina@colostate.edu OI Shustova, Natalia/0000-0003-3952-1949 FU U.S. NSF [CHE-1012468]; Colorado State University Research Foundation; National Science Foundation/Department of Energy [NSF/CHE-0822838]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX We thank the U.S. NSF (CHE-1012468), and the Colorado State University Research Foundation. ChemMatCARS Sector 15 is principally supported by the National Science Foundation/Department of Energy under grant number NSF/CHE-0822838. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 14 TC 3 Z9 3 U1 1 U2 11 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 10 BP 1205 EP 1208 DI 10.1039/c3cc47899h PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 282MD UT WOS:000329175000011 PM 24326690 ER PT J AU Cherchi, A Carril, AF Menendez, CG Zamboni, L AF Cherchi, Annalisa Carril, Andrea F. Menendez, Claudio G. Zamboni, Laura TI La Plata basin precipitation variability in spring: role of remote SST forcing as simulated by GCM experiments SO CLIMATE DYNAMICS LA English DT Article ID SEA-SURFACE TEMPERATURE; SOUTH-AMERICAN PRECIPITATION; EL-NINO; ENSO TELECONNECTIONS; CLIMATE VARIABILITY; TROPICAL CLIMATE; SUMMER RAINFALL; INDIAN-OCEAN; IMPACT; CIRCULATION AB An ensemble of nine experiments with the same interannually varying sea surface temperature (SST), as boundary forcing, and different initial conditions is used to investigate the role of tropical oceans in modulating precipitation variability in the region of La Plata Basin (LPB). The results from the ensemble are compared with a twentieth-century experiment performed with a coupled ocean-atmosphere model, sharing the same atmospheric component. A rotated empirical orthogonal functions analysis of South America precipitation shows that the dominant mode of variability in spring is realistically captured in both experiments. Its principal component (RPC1) correlated with global SST and atmospheric fields identifies the pattern related to El Nio Southern Oscillation and its large-scale teleconnections. Overall the pattern is well simulated in the tropical southern Pacific Ocean, mainly in the ensemble, but it is absent or too weak in other oceanic areas. The coupled model experiment shows a more realistic correlation in the subtropical South Atlantic where air-sea interactions contribute to the relationship between LPB precipitation and SST. The correspondence between model and data is much improved when the composite analysis of SST and atmospheric fields is done over the ensemble members having an RPC1 in agreement with the observations: the improvement relies on avoiding climate noise by averaging only over members that are statistically similar. Furthermore, the result suggests the presence of a high level of uncertainty due to internal atmospheric variability. The analysis of some individual years selected from the model and data RPC1 comparison reveals interesting differences among rainy springs in LPB. For example, 1982, which corresponds to a strong El Nio year, represents a clean case with a distinct wave train propagating from the central Pacific and merging with another one from the eastern tropical south Indian Ocean. The year 2003 is an example of a rainy spring in LPB not directly driven by remote SST forcing. In this case the internal variability has a dominant role, as the model is not able to reproduce the correct local precipitation pattern. C1 [Cherchi, Annalisa] Ist Nazl Geofis & Vulcanol, Ctr Euromediterraneo Cambiamenti Climatici, I-40127 Bologna, Italy. [Carril, Andrea F.; Menendez, Claudio G.] CONICET UBA, Ctr Invest Mar & Atmosfera, Buenos Aires, DF, Argentina. [Carril, Andrea F.; Menendez, Claudio G.] Univ Buenos Aires, FCEN, Dept Ciencias Atmosfera & Oceanos, Buenos Aires, DF, Argentina. [Carril, Andrea F.; Menendez, Claudio G.] UMI IFAECI CNRS, Buenos Aires, DF, Argentina. [Zamboni, Laura] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. RP Cherchi, A (reprint author), Ist Nazl Geofis & Vulcanol, Ctr Euromediterraneo Cambiamenti Climatici, Viale Aldo Moro 44, I-40127 Bologna, Italy. EM annalisa.cherchi@bo.ingv.it FU European Community [212492]; CONICET, Argentina [PIP 112-200801-01788]; FONCYT, Argentina [PICT 2008-00237]; The Italian Ministry of Education, University and Research; Ministry for Environment, Land and Sea through the project GEMINA; American Recovery and Reinvestment Act (ARRA) through Office of Advanced Scientific Computing Research, Office of Science, U.S. Dept. of Energy [DE-AC02-06CH11357] FX We are grateful to the two anonymous reviewers for their useful comments. The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under Grant Agreement No. 212492 (CLARIS LPB. A Europe-South America Network for Climate Change Assessment and Impact Studies in La Plata Basin). Dr AF Carril and Dr CG Menendez were partially supported by PIP 112-200801-01788 (CONICET, Argentina) and PICT 2008-00237 (FONCYT, Argentina). The Italian Ministry of Education, University and Research, and Ministry for Environment, Land and Sea through the project GEMINA is gratefully acknowledged for the support to Dr A Cherchi. Dr L Zamboni was partially supported by American Recovery and Reinvestment Act (ARRA) funding through the Office of Advanced Scientific Computing Research, Office of Science, U.S. Dept. of Energy, under Contract # DE-AC02-06CH11357. NR 46 TC 7 Z9 8 U1 0 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0930-7575 EI 1432-0894 J9 CLIM DYNAM JI Clim. Dyn. PD JAN PY 2014 VL 42 IS 1-2 BP 219 EP 236 DI 10.1007/s00382-013-1768-y PG 18 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 283HY UT WOS:000329238300014 ER PT J AU Singh, G Sengor, SS Bhalla, A Kumar, S De, J Stewart, B Spycher, N Ginn, TM Peyton, BM Sani, RK AF Singh, Gursharan Sengoer, S. Sevinc Bhalla, Aditya Kumar, Sudhir De, Jaysankar Stewart, Brandy Spycher, Nicolas Ginn, Timothy M. Peyton, Brent M. Sani, Rajesh K. TI Reoxidation of Biogenic Reduced Uranium: A Challenge Toward Bioremediation SO CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY LA English DT Review DE biogenic UO2; Fe(III)-(hydr)oxides; humics; Mn(IV) oxides; siderophores ID CONTAMINATED SUBSURFACE SEDIMENTS; U(VI) REDUCTION; DESULFOVIBRIO-DESULFURICANS; IRON(III) (HYDR)OXIDES; COORDINATION CHEMISTRY; BIOLOGICAL REDUCTION; DISSOLVED-OXYGEN; U(IV) OXIDATION; FE(III) OXIDE; SULFATE AB Uraninite (UO2) is the most desirable end product of in situ bioreduction because of its low solubility under reducing conditions. For effective long-term immobilization of uranium (U), there should be no biotic or abiotic reoxidation of the insoluble biogenic U(IV). It is therefore critical to understand the long-term stability of U(IV) under oxic- and nutrient-limited conditions at U-contaminated subsurface sites. It has now been established that following in situ bioremediation of U(VI) via nutrient addition in the subsurface, a range of physical, chemical, and biological factors control the rate and extent of long-term stability of U(IV). Some of these factors are tied to site specific conditions including existence of oxidants such as Fe(III)(hydr)oxides, Mn(IV) oxides, oxygen, and nitrate; the presence of organic carbon and the reduced forms of U (e.g., mononuclear U(IV) or nanometer-sized uraninite particles); and the carbonate concentration and pH of groundwater. This review analyzes the contribution of these factors in controlling U(IV)-reoxidation, and highlights the competition among U(IV) and other electron acceptors and possible mechanisms of reoxidation of various forms of U(IV). C1 [Singh, Gursharan; Bhalla, Aditya; Kumar, Sudhir; De, Jaysankar; Sani, Rajesh K.] South Dakota Sch Mines & Technol, Dept Chem & Biol Engn, Rapid City, SD 57701 USA. [Sengoer, S. Sevinc; Ginn, Timothy M.] Univ Calif Davis, Dept Civil & Environm Engn, Davis, CA 95616 USA. [Sengoer, S. Sevinc] So Methodist Univ, Dept Civil & Environm Engn, Dallas, TX 75275 USA. [Kumar, Sudhir] Jaypee Univ Informat Technol, Dept Biotechnol & Bioinformat, Solan, Himachal Prades, India. [Stewart, Brandy; Peyton, Brent M.] Montana State Univ, Dept Chem & Biol Engn, Bozeman, MT USA. [Spycher, Nicolas] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Sani, RK (reprint author), South Dakota Sch Mines & Technol, Dept Chem & Biol Engn, 501 East St Joseph St, Rapid City, SD 57701 USA. EM Rajesh.Sani@sdsmt.edu RI Peyton, Brent/G-5247-2015; Spycher, Nicolas/E-6899-2010; OI Peyton, Brent/0000-0003-0033-0651; De, Jaysankar/0000-0001-9799-9401 FU Subsurface Bio-geochemical Research (SBR) Program within the office of Biological and Environmental Research, U.S. Department of Energy [DE-FG02-07-ER-64366, G125-08-W1577]; US Geological Survey [3TF176] FX The authors acknowledge the financial support provided by Subsurface Bio-geochemical Research (SBR) Program within the office of Biological and Environmental Research, U.S. Department of Energy (grant # DE-FG02-07-ER-64366 with Subaward #G125-08-W1577). The authors also acknowledge the support provided by US Geological Survey (subaward #3TF176). NR 86 TC 6 Z9 7 U1 18 U2 73 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 1064-3389 EI 1547-6537 J9 CRIT REV ENV SCI TEC JI Crit. Rev. Environ. Sci. Technol. PD JAN 1 PY 2014 VL 44 IS 4 BP 391 EP 415 DI 10.1080/10643389.2012.728522 PG 25 WC Environmental Sciences SC Environmental Sciences & Ecology GA 285WK UT WOS:000329425500003 ER PT J AU Novichkov, PS Li, XQ Kuehl, JV Deutschbauer, AM Arkin, AP Price, MN Rodionov, DA AF Novichkov, Pavel S. Li, Xiaoqing Kuehl, Jennifer V. Deutschbauer, Adam M. Arkin, Adam P. Price, Morgan N. Rodionov, Dmitry A. TI Control of methionine metabolism by the SahR transcriptional regulator in Proteobacteria SO ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID COMPARATIVE GENOMIC RECONSTRUCTION; S-ADENOSYLHOMOCYSTEINE; SULFUR METABOLISM; ESCHERICHIA-COLI; BACTERIA; REGULON; NETWORKS; ADENOSYLMETHIONINE; RIBOSWITCHES; FAMILY AB Sulphur is an essential element in the metabolism. The sulphur-containing amino acid methionine is a metabolic precursor for S-adenosylmethionine (SAM), which serves as a coenzyme for ubiquitous methyltrtansferases. Recycling of organic sulphur compounds, e.g. via the SAM cycle, is an important metabolic process that needs to be tightly regulated. Knowledge about transcriptional regulation of these processes is still limited for many free-living bacteria. We identified a novel transcription factor SahR from the ArsR family that controls the SAM cycle genes in diverse microorganisms from soil and aquatic ecosystems. By using comparative genomics, we predicted SahR-binding DNA motifs and reconstructed SahR regulons in the genomes of 62 Proteobacteria. The conserved core of SahR regulons includes all enzymes required for the SAM cycle: the SAH hydrolase AhcY, the methionine biosynthesis enzymes MetE/MetH and MetF, and the SAM synthetase MetK. By using a combination of experimental techniques, we validated the SahR regulon in the sulphate-reducing Deltaproteobacterium Desulfovibrio alaskensis. SahR functions as a negative regulator that responds to the S-adenosylhomocysteine (SAH). The elevated SAH level in the cell dissociates SahR from its DNA operators and induces the expression of SAM cycle genes. The effector-sensing domain in SahR is related to SAM-dependent methylases that are able to tightly bind SAH. SahR represents a novel type of transcriptional regulators for the control of sulphur amino acid metabolism. C1 [Novichkov, Pavel S.; Kuehl, Jennifer V.; Deutschbauer, Adam M.; Arkin, Adam P.; Price, Morgan N.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Li, Xiaoqing; Rodionov, Dmitry A.] Sanford Burnham Med Res Inst, La Jolla, CA 92037 USA. [Rodionov, Dmitry A.] Russian Acad Sci, Kharkevich Inst Informat Transmiss Problems, Moscow 127994, Russia. RP Rodionov, DA (reprint author), Sanford Burnham Med Res Inst, La Jolla, CA 92037 USA. EM rodionov@burnham.org RI Arkin, Adam/A-6751-2008; OI Arkin, Adam/0000-0002-4999-2931; Rodionov, Dmitry/0000-0002-0939-390X; Kuehl, Jennifer/0000-0003-2813-2518; Price, Morgan/0000-0002-4251-0362 FU Office of Science and Office of Biological and Environmental Research of the U.S. Department of Energy [DE-SC0004999]; Sanford-Burnham Medical Research Institute; Lawrence Berkeley National Laboratory (LBNL); LBNL (ENIGMA SFA); Russian Foundation for Basic Research [12-04-33003]; [DE-AC02-05CH11231] FX This work was supported by the Office of Science and Office of Biological and Environmental Research of the U.S. Department of Energy under contract DE-SC0004999 with Sanford-Burnham Medical Research Institute and Lawrence Berkeley National Laboratory (LBNL) and DE-AC02-05CH11231 with LBNL (ENIGMA SFA). Additional funding was provided by the Russian Foundation for Basic Research (12-04-33003). NR 21 TC 5 Z9 5 U1 2 U2 15 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1462-2912 EI 1462-2920 J9 ENVIRON MICROBIOL JI Environ. Microbiol. PD JAN PY 2014 VL 16 IS 1 SI SI BP 1 EP 8 DI 10.1111/1462-2920.12273 PG 8 WC Microbiology SC Microbiology GA 284CM UT WOS:000329293700001 PM 24118949 ER PT J AU Smith, DB Bukh, J Kuiken, C Muerhoff, AS Rice, CM Stapleton, JT Simmonds, P AF Smith, Donald B. Bukh, Jens Kuiken, Carla Muerhoff, A. Scott Rice, Charles M. Stapleton, Jack T. Simmonds, Peter TI Expanded Classification of Hepatitis C Virus Into 7 Genotypes and 67 Subtypes: Updated Criteria and Genotype Assignment Web Resource SO HEPATOLOGY LA English DT Article ID COMPLETE GENOMIC SEQUENCES; ENTIRE NUCLEOTIDE-SEQUENCE; COMPLETE CODING SEQUENCE; FULL-LENGTH SEQUENCES; OPEN READING FRAME; PHYLOGENETIC ANALYSIS; PREDOMINANT GENOTYPE; ADDITIONAL SUBTYPES; VARIATION PATTERNS; GENETIC DIVERSITY AB The 2005 consensus proposal for the classification of hepatitis C virus (HCV) presented an agreed and uniform nomenclature for HCV variants and the criteria for their assignment into genotypes and subtypes. Since its publication, the available dataset of HCV sequences has vastly expanded through advancement in nucleotide sequencing technologies and an increasing focus on the role of HCV genetic variation in disease and treatment outcomes. The current study represents a major update to the previous consensus HCV classification, incorporating additional sequence information derived from over 1,300 (near-)complete genome sequences of HCV available on public databases in May 2013. Analysis resolved several nomenclature conflicts between genotype designations and using consensus criteria created a classification of HCV into seven confirmed genotypes and 67 subtypes. There are 21 additional complete coding region sequences of unassigned subtype. The study additionally describes the development of a Web resource hosted by the International Committee for Taxonomy of Viruses (ICTV) that maintains and regularly updates tables of reference isolates, accession numbers, and annotated alignments (http://talk.ictvonline.org/links/hcv/hcv-classification.htm). The Flaviviridae Study Group urges those who need to check or propose new genotypes or subtypes of HCV to contact the Study Group in advance of publication to avoid nomenclature conflicts appearing in the literature. While the criteria for assigning genotypes and subtypes remain unchanged from previous consensus proposals, changes are proposed in the assignment of provisional subtypes, subtype numbering beyond w, and the nomenclature of intergenotypic recombinant. Conclusion: This study represents an important reference point for the consensus classification of HCV variants that will be of value to researchers working in clinical and basic science fields. (Hepatology 2014;59:318-327) C1 [Smith, Donald B.; Simmonds, Peter] Univ Edinburgh, Ctr Immun Infect & Evolut, Edinburgh EH8 9YL, Midlothian, Scotland. [Bukh, Jens] Copenhagen Univ Hosp, Dept Infect Dis, Copenhagen Hepatitis Program CO HEP C, Hvidovre, Denmark. [Bukh, Jens] Copenhagen Univ Hosp, Clin Res Ctr, Hvidovre, Denmark. [Bukh, Jens] Univ Copenhagen, Fac Hlth & Med Sci, Dept Int Hlth Immunol & Microbiol, DK-1168 Copenhagen, Denmark. [Kuiken, Carla] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Los Alamos, NM USA. [Muerhoff, A. Scott] Abbott Diagnost Res & Dev, Abbott Pk, IL USA. [Rice, Charles M.] Rockefeller Univ, Lab Virol & Infect Dis, Ctr Study Hepatitis C, New York, NY 10021 USA. [Stapleton, Jack T.] Univ Iowa, Dept Internal Med, Med Serv, Iowa City Vet Affairs Med Ctr, Iowa City, IA 52242 USA. [Stapleton, Jack T.] Univ Iowa, Dept Microbiol, Iowa City, IA 52242 USA. RP Smith, DB (reprint author), Ctr Immun Infect & Evolut, Ashworth Bldg,Kings Bldg,West Mains Rd, Edinburgh EH9 3JF, Midlothian, Scotland. EM D.B.Smith@ed.ac.uk; Peter.Simmonds@ed.ac.uk FU Wellcome Trust FX Supported by a grant from the Wellcome Trust to the Centre for Immunity, Infection and Evolution at the University of Edinburgh, Scotland, UK. NR 83 TC 339 Z9 353 U1 6 U2 38 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0270-9139 EI 1527-3350 J9 HEPATOLOGY JI Hepatology PD JAN PY 2014 VL 59 IS 1 BP 318 EP 327 DI 10.1002/hep.26744 PG 10 WC Gastroenterology & Hepatology SC Gastroenterology & Hepatology GA 276GZ UT WOS:000328738400033 PM 24115039 ER PT J AU Scheinker, A Bland, M Krstic, M Audia, J AF Scheinker, Alexander Bland, Michael Krstic, Miroslav Audia, Jeff TI Extremum Seeking-Based Optimization of High Voltage Converter Modulator Rise-Time SO IEEE TRANSACTIONS ON CONTROL SYSTEMS TECHNOLOGY LA English DT Article DE Adaptive control; automatic voltage control; linear particle accelerator; nonlinear circuits; nonlinear control systems; pulse power systems ID STABILITY; FEEDBACK; SYSTEMS; FLOW AB We digitally implement an extremum seeking (ES) algorithm, which optimizes the rise time of the output voltage of a high voltage converter modulator (HVCM) at the Los Alamos Neutron Science Center by iteratively, simultaneously tuning the first eight switching edges of each of the three-phase drive waveforms (24 variables total). We achieve a 50 mu s rise time, which is reduction in half, compared to the 100 mu s achieved at the Spallation Neutron Source at Oak Ridge National Laboratory. Considering that HVCMs typically operate with an output voltage of 100 kV, with a 60-Hz repetition rate, the 50 mu s rise time reduction will result in very significant energy savings. The ES algorithm will prove successful, despite the noisy measurements and cost calculations, confirming the theoretical results that the algorithm is not affected by noise whose frequency components are independent of the perturbing frequencies. C1 [Scheinker, Alexander; Bland, Michael; Audia, Jeff] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Scheinker, Alexander] Univ Calif San Diego, Dept Aerosp & Mech Engn, La Jolla, CA 92093 USA. [Krstic, Miroslav] Univ Calif San Diego, Dept Mech & Aerosp Engn, La Jolla, CA 92093 USA. RP Scheinker, A (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM ascheink@ucsd.edu; michael.bland@hotmail.co.uk; krstic@ucsd.edu; jaudia@lanl.gov FU Los Alamos National Laboratory; UCSD FX Manuscript received June 18, 2012; revised October 16, 2012; accepted January 6, 2013. Manuscript received in final form January 11, 2013. Date of publication February 1, 2013; date of current version December 17, 2013. This work was supported in part by Los Alamos National Laboratory and UCSD. Recommended by Associate Editor M. Guay. NR 32 TC 3 Z9 3 U1 0 U2 6 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1063-6536 EI 1558-0865 J9 IEEE T CONTR SYST T JI IEEE Trans. Control Syst. Technol. PD JAN PY 2014 VL 22 IS 1 BP 34 EP 43 DI 10.1109/TCST.2013.2240387 PG 10 WC Automation & Control Systems; Engineering, Electrical & Electronic SC Automation & Control Systems; Engineering GA 279LW UT WOS:000328962500004 ER PT J AU Zhou, Z Botterud, A AF Zhou, Zhi Botterud, Audun TI Dynamic Scheduling of Operating Reserves in Co-Optimized Electricity Markets With Wind Power SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Demand curves; electricity markets; operating reserves; probabilistic forecasting; wind power ID PROBABILISTIC SPINNING RESERVE; UNIT COMMITMENT; DEMAND; REQUIREMENTS; MODEL; GENERATION; CAPACITY; SYSTEMS AB We propose a probabilistic methodology to estimate a demand curve for operating reserves, where the curve represents the amount that a system operator is willing to pay for these services. The demand curve is quantified by the cost of unserved energy and the expected loss of load, accounting for uncertainty from generator contingencies, load forecasting errors, and wind power forecasting errors. The methodology addresses two key challenges in electricity market design: integrating wind power more efficiently and improving scarcity pricing. In a case study, we apply the proposed operating reserve strategies in a two-settlement electricity market with centralized unit commitment and economic dispatch and co-optimization of energy and reserves. We compare the proposed probabilistic approach to traditional operating reserve rules. We use the Illinois power system to illustrate the efficiency of the proposed reserve market modeling approach when it is combined with probabilistic wind power forecasting. C1 [Zhou, Zhi; Botterud, Audun] Argonne Natl Lab, Argonne, IL 60437 USA. RP Zhou, Z (reprint author), Argonne Natl Lab, Argonne, IL 60437 USA. EM zzhou@anl.gov; abotterud@anl.gov FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy through its Wind and Water Power Program; [DE-AC02-06CH11357] FX The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up non-exclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 40 TC 21 Z9 23 U1 0 U2 18 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2014 VL 29 IS 1 BP 160 EP 171 DI 10.1109/TPWRS.2013.2281504 PG 12 WC Engineering, Electrical & Electronic SC Engineering GA 280MR UT WOS:000329035000017 ER PT J AU Sioshansi, R Madaeni, SH Denholm, P AF Sioshansi, Ramteen Madaeni, Seyed Hossein Denholm, Paul TI A Dynamic Programming Approach to Estimate the Capacity Value of Energy Storage SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Approximation techniques; capacity value; energy storage; reliability theory ID WIND POWER; SOLAR POWER; OPTIMIZATION; SYSTEM; GENERATION; MARKET; UNITS AB We present a method to estimate the capacity value of storage. Our method uses a dynamic program to model the effect of power system outages on the operation and state of charge of storage in subsequent periods. We combine the optimized dispatch from the dynamic program with estimated system loss of load probabilities to compute a probability distribution for the state of charge of storage in each period. This probability distribution can be used as a forced outage rate for storage in standard reliability-based capacity value estimation methods. Our proposed method has the advantage over existing approximations that it explicitly captures the effect of system shortage events on the state of charge of storage in subsequent periods. We also use a numerical case study, based on five utility systems in the U. S., to demonstrate our technique and compare it to existing approximation methods. C1 [Sioshansi, Ramteen; Madaeni, Seyed Hossein] Ohio State Univ, Integrated Syst Engn Dept, Columbus, OH 43210 USA. [Denholm, Paul] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Sioshansi, R (reprint author), Ohio State Univ, Integrated Syst Engn Dept, Columbus, OH 43210 USA. EM sioshansi.1@osu.edu; SHM8@pge.com; paul.denholm@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; Alliance for Sustainable Energy, LLC [AGN-2-22165-01] FX Manuscript received April 24, 2013; revised July 09, 2013 and August 22, 2013; accepted August 24, 2013. Date of publication September 17, 2013; date of current version December 16, 2013. This work was supported by the U.S. Department of Energy through prime contract DE-AC36-08GO28308 and by the Alliance for Sustainable Energy, LLC through subcontract AGN-2-22165-01. The opinions expressed and conclusions reached are solely those of the authors and do not represent the official position of Pacific Gas and Electric Company. Paper no. TPWRS-00497-2013. NR 30 TC 10 Z9 10 U1 2 U2 21 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2014 VL 29 IS 1 BP 395 EP 403 DI 10.1109/TPWRS.2013.2279839 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA 280MR UT WOS:000329035000041 ER PT J AU Ela, E Gevorgian, V Tuohy, A Kirby, B Milligan, M O'Malley, M AF Ela, Erik Gevorgian, Vahan Tuohy, Aidan Kirby, Brendan Milligan, Michael O'Malley, Mark TI Market Designs for the Primary Frequency Response Ancillary Service-Part I: Motivation and Design SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Ancillary services; energy markets; frequency response; power system economics; power system operations; power system reliability; unit commitment; variable generation ID UNIT COMMITMENT; PRIMARY RESERVE; ENERGY; CONSTRAINTS; SYSTEM; DISPATCH AB The first part of this two-paper series discusses the motivation of implementing a primary frequency response (PFR) market in restructured pool-based power markets, as well as the market design that would create the right incentives to provide the response reliably. PFR is the immediate, autonomous response of generation and demand to system frequency deviations. It is the critical response required to avoid triggering under-and over-frequency relays or instability that could lead to machine damage, load-shedding, and in the extreme case, blackouts. Currently, in many restructured power systems throughout the world, ancillary services markets have been developed to incent technologies to provide the services to support power system reliability. However, few ancillary services markets include a market explicitly incentivizing the provision of PFR. Historically, PFR was an inherent feature available in conventional generating technologies, and in most systems, more was available than needed. Yet, recent trends in declining frequency response, the introduction of emerging technologies, and market behavior may soon require innovative market designs to incent resources to provide this valuable service. C1 [Ela, Erik; Gevorgian, Vahan; Kirby, Brendan; Milligan, Michael] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Tuohy, Aidan] Elect Power Res Inst, Knoxville, TN 37932 USA. [O'Malley, Mark] Univ Coll Dublin, Dublin 4, Ireland. RP Ela, E (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM erik.ela@nrel.gov; vahan.gevorgian@nrel.gov; atuohy@epri.com; kirbybj@ieee.org; michael.milligan@nrel.gov; mark.omalley@ucd.ie NR 50 TC 21 Z9 22 U1 2 U2 12 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2014 VL 29 IS 1 BP 421 EP 431 DI 10.1109/TPWRS.2013.2264942 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA 280MR UT WOS:000329035000048 ER PT J AU Ela, E Gevorgian, V Tuohy, A Kirby, B Milligan, M O'Malley, M AF Ela, Erik Gevorgian, Vahan Tuohy, Aidan Kirby, Brendan Milligan, Michael O'Malley, Mark TI Market Designs for the Primary Frequency Response Ancillary Service-Part II: Case Studies SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Ancillary services; energy markets; frequency response; power system economics; power system operations; power system reliability; unit commitment; variable generation ID SYSTEM AB The second part of this two-paper series analyzes the primary frequency response (PFR) market design developed in its companion paper with several case studies. The simulations will show how the scheduling and pricing change depending on whether requirements for PFR are included as well as how the requirements are defined. We first perform simulations on the base case IEEE RTS and show differences in production costs, prices, and amount of PFR when incorporating the PFR constraints. We show how new market designs can affect other linked markets when performing co-optimization. We then test a system with a significant amount of wind power, which does not provide PFR or synchronous inertia, to see how the incorporation of PFR constraints may become more critical on future systems. We then show how pricing can reduce make-whole payments and ensure resources needed for reliability reasons are incentivized. Lastly, we show how resources that improve their capabilities can earn additional profit if the improvement is needed ensuring the incentives can work for innovation in PFR capabilities. C1 [Ela, Erik; Gevorgian, Vahan; Kirby, Brendan; Milligan, Michael] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Tuohy, Aidan] Elect Power Res Inst, Knoxville, TN 37932 USA. [O'Malley, Mark] TheUnivers CollegeDublin, Dublin 4, Ireland. RP Ela, E (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM erik.ela@nrel.gov; vahan.gevorgian@nrel.gov; atuohy@epri.com; kirbybj@ieee.org; michael.milligan@nrel.gov; mark.omalley@ucd.ie NR 25 TC 12 Z9 12 U1 1 U2 12 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2014 VL 29 IS 1 BP 432 EP 440 DI 10.1109/TPWRS.2013.2264951 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA 280MR UT WOS:000329035000049 ER PT J AU Labyed, Y Huang, LJ AF Labyed, Yassin Huang, Lianjie TI TR-MUSIC Inversion of the Density and Compressibility Contrasts of Point Scatterers SO IEEE TRANSACTIONS ON ULTRASONICS FERROELECTRICS AND FREQUENCY CONTROL LA English DT Article ID MULTIPLE SIGNAL CLASSIFICATION; TIME-REVERSAL; TARGETS; TISSUES; SYSTEM AB Time-reversal imaging with multiple signal classification (TR-MUSIC) is a super-resolution ultrasound imaging method for detecting point scatterers. This algorithm assumes that there is no contrast between the density of the point targets and that of the background medium, and that ultrasound scattering is caused only by the compressibility contrast. We modify the TR-MUSIC algorithm to account for ultrasound scattering from point targets with both density and compressibility contrasts. In addition, we develop an inversion method for estimating the density and compressibility contrasts of point scatterers with known locations. This approach is an extension of the inversion method previously developed by Devaney et al. for estimating the scattering strengths of point targets that have no density contrasts relative to the background medium. We use numerical phantom data to demonstrate that our new TR-MUSIC inversion algorithm can reliably estimate the density and compressibility contrasts of point scatterers. The estimates of these properties could be used for distinguishing breast calcifications from other tissue scatterers. C1 [Labyed, Yassin; Huang, Lianjie] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Labyed, Y (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM yassin@lanl.gov; ljh@lanl.gov FU Breast Cancer Research Program of the DoD Congressionally Directed Medical Research Programs FX Manuscript received May 27, 2013; accepted September 26, 2013. This work was supported by the Breast Cancer Research Program of the DoD Congressionally Directed Medical Research Programs. NR 25 TC 3 Z9 3 U1 2 U2 11 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-3010 EI 1525-8955 J9 IEEE T ULTRASON FERR JI IEEE Trans. Ultrason. Ferroelectr. Freq. Control PD JAN PY 2014 VL 61 IS 1 BP 16 EP 24 DI 10.1109/TUFFC.2014.2875 PG 9 WC Acoustics; Engineering, Electrical & Electronic SC Acoustics; Engineering GA 287EA UT WOS:000329522400002 PM 24402892 ER PT J AU Tucker, MC Tu, J AF Tucker, Michael C. Tu, Jay TI Ceramic Coatings and Glass Additives for Improved SiC-Based Filters for Molten Iron Filtration SO INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY LA English DT Article AB Reticulated silicon carbide (SiC) ceramic filters are prepared with modified coatings in an attempt to improve mechanical properties of the sintered filter. Two classes of coatings are used: mixtures of non-SiC ceramic and sintering aid and mixtures of SiC and glass. Various candidate ceramics, sintering aids, and glasses are screened. The most promising coatings are determined to be silica with 5wt% bismuth oxide and SiC with 10wt% Spruce Pine Batch glass. Filters with these coatings are prepared and subjected to mechanical abuse. Both coatings improve the ruggedness of the filter relative to the standard uncoated SiC type. Filters with <10wt% glass additive were subjected to molten metal impingement and filtration of liquid gray iron at 1510 degrees C. Those with 5wt% glass or more softened during filtration. Those with 2.5wt% glass or less survived without failure. C1 [Tucker, Michael C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Tu, Jay] Foseco Foundry Div Vesuvius, Cleveland, OH 44142 USA. RP Tucker, MC (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. EM mctucker@lbl.gov FU U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported in part by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The authors thank Sang Tae Kim and Grace Y. Lau for technical assistance. NR 11 TC 5 Z9 5 U1 8 U2 13 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1546-542X EI 1744-7402 J9 INT J APPL CERAM TEC JI Int. J. Appl. Ceram. Technol. PD JAN PY 2014 VL 11 IS 1 BP 118 EP 124 DI 10.1111/j.1744-7402.2012.02850.x PG 7 WC Materials Science, Ceramics SC Materials Science GA 284ZJ UT WOS:000329361100012 ER PT J AU Wang, J Yu, Q Jiang, YY Beyerlein, IJ AF Wang, Jian Yu, Qin Jiang, Yanyao Beyerlein, Irene J. TI Twinning-Associated Boundaries in Hexagonal Close-Packed Metals SO JOM LA English DT Article ID MAGNESIUM ALLOYS; DEFORMATION; TWINS; DISLOCATIONS; CRYSTALS; MECHANISMS; NUCLEATION; INTERFACES; GROWTH; PLANE AB In this article, we highlighted twinning-associated boundaries that play crucial roles in nucleation, growth, and interactions of deformation twins. According to microscopic characterizations and atomistic simulations in Mg, three types of boundaries are reviewed, including (I) prismatic-basal boundaries associated with twin nucleation via pure-shuffle mechanism, (II) serrated coherent twin boundaries associated with twin growth and shrinkage via glide and climb of twinning dislocations, and (III) tilt prismatic-prismatic and basal-basal boundaries associated with co-zone twin-twin interactions. More importantly, these boundaries affect twinning and detwinning processes that may correspond to twinning-induced hardening and seem universally associated with twins in hexagonal close-packed metals. C1 [Wang, Jian; Yu, Qin] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Yu, Qin; Jiang, Yanyao] Univ Nevada, Dept Mech Engn, Reno, NV 89557 USA. [Beyerlein, Irene J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Wang, J (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM wangj6@lanl.gov RI Jiang, Yanyao/H-1816-2012; Wang, Jian/F-2669-2012 OI Jiang, Yanyao/0000-0002-1977-4669; Wang, Jian/0000-0001-5130-300X FU Office of Basic Energy Sciences [FWP 06SCPE401]; U.S. DOE [W-7405ENG-36]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0002144] FX J.W., Q.Y., and I.J.B. were fully supported by Office of Basic Energy Sciences, Project FWP 06SCPE401, under U.S. DOE Contract No W-7405ENG-36. Y.J. acknowledges support by the U.S. Department of Energy, Office of Basic Energy Sciences under Grant No. DE-SC0002144. The valuable discussion with Prof. J. P. Hirth and Dr. C.N. Tome is appreciated. NR 44 TC 11 Z9 11 U1 3 U2 43 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD JAN PY 2014 VL 66 IS 1 BP 95 EP 101 DI 10.1007/s11837-013-0803-0 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 285OW UT WOS:000329404400010 ER PT J AU Wang, J Zhou, CZ Beyerlein, IJ Shao, S AF Wang, Jian Zhou, Caizhi Beyerlein, Irene J. Shao, Shuai TI Modeling Interface-Dominated Mechanical Behavior of Nanolayered Crystalline Composites SO JOM LA English DT Article ID METALLIC MULTILAYERS; DEFORMATION MECHANISMS; ATOMISTIC SIMULATIONS; PLASTIC-DEFORMATION; HIGH-STRENGTH; DISLOCATIONS; SCALE; MICROSTRUCTURE; DYNAMICS; ALLOYS AB Interface-dominated nanolayered crystalline composites exhibit extraordinary strength and hardness, far beyond those of their constituent materials. Modeling the deformation of such materials would aid in understanding and designing them for future applications. This task is a multiscale effort. Up to now, most modeling efforts lie at either the atomic scale or the mesoscale. Models that link the two scales are missing. In this work, we develop some tools that aim to help in making this important connection. C1 [Wang, Jian; Shao, Shuai] Los Alamos Natl Lab, MST Div, Los Alamos, NM 87545 USA. [Beyerlein, Irene J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Zhou, Caizhi] Missouri Univ Sci & Technol, Dept Mat Sci & Engn, Rolla, MO 65409 USA. RP Wang, J (reprint author), Los Alamos Natl Lab, MST Div, POB 1663, Los Alamos, NM 87545 USA. EM wangj6@lanl.gov RI Shao, Shuai/I-4108-2014; Shao, Shuai/B-2037-2014; Beyerlein, Irene/A-4676-2011; Wang, Jian/F-2669-2012 OI Shao, Shuai/0000-0002-4718-2783; Shao, Shuai/0000-0002-4718-2783; Wang, Jian/0000-0001-5130-300X FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Los Alamos National Laboratory Directed Research and Development [ER20140450] FX The authors acknowledge the support provided by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. J. W. also acknowledge the support provided by Los Alamos National Laboratory Directed Research and Development projects ER20140450. The authors sincerely appreciate the discussions with Dr. Amit Misra, Profs. J. P. Hirth, and R. G. Hoagland at Los Alamos National Laboratory. NR 54 TC 18 Z9 18 U1 6 U2 32 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD JAN PY 2014 VL 66 IS 1 BP 102 EP 113 DI 10.1007/s11837-013-0808-8 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 285OW UT WOS:000329404400011 ER PT J AU Homer, ER Holm, EA Foiles, SM Olmsted, DL AF Homer, Eric R. Holm, Elizabeth A. Foiles, Stephen M. Olmsted, David L. TI Trends in Grain Boundary Mobility: Survey of Motion Mechanisms SO JOM LA English DT Article ID COPPER; METALS; MIGRATION; GROWTH AB Grain boundary (GB) motion in polycrystalline materials is expected and observed to be dominated by thermally activated processes. This has important implications for properties influenced by the presence of GBs. Here, the GB motions of a catalog of 388 simulated nickel boundaries reveal a rich set of behaviors, which demonstrate that the temperature dependencies of GB mobility are far more complex than originally believed. In the set of 388 boundaries, four different general classes were observed with the following percentages: (I) similar to 57% exhibited traditional thermally activated mobility; (II) similar to 20% exhibited non-thermally activated mobility, where mobility was either independent of temperature or mobility decreased with increasing temperature (i.e., not thermally activated); (III) similar to 14% exhibited mixed modes of mobility, where different trends were exhibited over different temperature regimes (e.g., thermally activated at low temperature and non-thermally activated at high temperature); and (IV) similar to 9% exhibited unclassifiable mobility trends or were immobile over the studied temperature range. Thus, although the studied set of boundaries is not statistically representative of all GBs, it indicates that we must expand our preconceived notions to include new and interesting phenomena. C1 [Homer, Eric R.; Holm, Elizabeth A.; Foiles, Stephen M.] Sandia Natl Labs, Computat Mat Sci & Engn Dept, Albuquerque, NM 87185 USA. [Homer, Eric R.] Brigham Young Univ, Dept Mech Engn, Provo, UT 84602 USA. [Holm, Elizabeth A.] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA. [Olmsted, David L.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Homer, ER (reprint author), Sandia Natl Labs, Computat Mat Sci & Engn Dept, POB 5800, Albuquerque, NM 87185 USA. EM eric.homer@byu.edu RI Homer, Eric/F-2502-2010; Holm, Elizabeth/S-2612-2016; OI Homer, Eric/0000-0002-8617-7573; Holm, Elizabeth/0000-0003-3064-5769; Foiles, Stephen/0000-0002-1907-454X FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Basic Energy Sciences FX Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. We acknowledge support from the U.S. Department of Energy, Office of Basic Energy Sciences through the core research program. NR 32 TC 13 Z9 13 U1 5 U2 55 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD JAN PY 2014 VL 66 IS 1 BP 114 EP 120 DI 10.1007/s11837-013-0801-2 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 285OW UT WOS:000329404400012 ER PT J AU Bieler, TR Sutton, SC Dunlap, BE Keith, ZA Eisenlohr, P Crimp, MA Boyce, BL AF Bieler, Thomas R. Sutton, Scott C. Dunlap, Bret E. Keith, Zackery A. Eisenlohr, Philip Crimp, Martin A. Boyce, Brad L. TI Grain Boundary Responses to Heterogeneous Deformation in Tantalum Polycrystals SO JOM LA English DT Article ID MICROSTRUCTURE; DISLOCATION; NUCLEATION; METALS AB The evolution of heterogeneous deformation in a tantalum polycrystal was examined during a three-point bending experiment using electron backscatter pattern mapping. Slip bands formed at strains as low as 1%, and they became more intense with strain. Heterogeneous deformation was evident as intragranular orientation gradients as large as 30A degrees were observed after a strain of about 8%. Nonmonotonic changes in the local average misorientation distribution were observed, implying that dislocation substructure developed in a complex manner. Slip bands were analyzed using plane traces computed from local orientation information. With the assumption of uniaxial stress, Schmid factors for favorable slip systems were identified for each grain and compared with observations, showing evidence for macroscopic activity on both {110} and {112} slip systems. Reconstructed boundary data were used to estimate the geometric potential for slip transfer at grain boundaries. The correlations indicated that when active slip systems were favorably oriented for slip transfer across the boundary, it was often observed in the form of continuous slip bands aligned across the boundary. In boundaries where geometrical alignment and Schmid factors were not favorable for slip transfer, there was a higher likelihood to form ledges (topographic discontinuities) along the grain boundaries. Dislocation pileups at grain boundaries were also correlated with a low potential for slip transfer. C1 [Bieler, Thomas R.; Sutton, Scott C.; Dunlap, Bret E.; Keith, Zackery A.; Eisenlohr, Philip; Crimp, Martin A.] Michigan State Univ, E Lansing, MI 48824 USA. [Boyce, Brad L.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Bieler, TR (reprint author), Michigan State Univ, E Lansing, MI 48824 USA. EM bieler@egr.msu.edu RI Eisenlohr, Philip/E-6866-2010 OI Eisenlohr, Philip/0000-0002-8220-5995 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 17 TC 3 Z9 3 U1 3 U2 34 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD JAN PY 2014 VL 66 IS 1 BP 121 EP 128 DI 10.1007/s11837-013-0821-y PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 285OW UT WOS:000329404400013 ER PT J AU Escobedo, JP Cerreta, EK Dennis-Koller, D AF Escobedo, J. P. Cerreta, E. K. Dennis-Koller, D. TI Effect of Crystalline Structure on Intergranular Failure During Shock Loading SO JOM LA English DT Article ID VOID GROWTH; ATOMISTIC SIMULATION; DAMAGE EVOLUTION; DYNAMIC FRACTURE; GRAIN-BOUNDARIES; SPALL FRACTURE; BCC TANTALUM; COPPER; DUCTILE; SOLIDS AB The effect of crystalline structure on intergranular failure during shock loading has been examined. A suite of dynamic tensile experiments, using plate-impact testing, were conducted on copper (face-centered cubic) and tantalum (body-centered cubic) specimens with different grain sizes (30-200 mu m). These experiments were designed to probe void nucleation, growth, and coalescence processes that for these materials are known to lead to failure. For the grain sizes examined in the study, post-impact metallographic analyses show that in copper specimens, during the early stages of deformation, voids were present primarily at general or low-coincidence, high-angle grain boundaries (GBs), irrespective of grain size. In tantalum, while some voids developed along the GBs, an increasing amount of transgranular damage was observed as the grain size increased. A scenario based on the availability of potential nucleation sites and number of slip systems inherent to each crystalline structure is discussed. The role that this availability plays in either promoting or hindering plastic processes leading to damage nucleation and growth is then examined. C1 [Escobedo, J. P.] Univ New S Wales, Canberra Bc, ACT 2610, Australia. [Cerreta, E. K.; Dennis-Koller, D.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Escobedo, JP (reprint author), Univ New S Wales, Canberra Bc, ACT 2610, Australia. EM j.escobedo-diaz@adfa.edu.au OI Escobedo-Diaz, Juan/0000-0003-2413-7119 FU U.S. Department of Energy [DE-AC52-06NA25396]; LDRD-DR [20100026] FX Los Alamos National Laboratory is operated by LANS, LLC, for the NNSA of the U.S. Department of Energy under contract DE-AC52-06NA25396. Funding was provided by the LDRD-DR Grant 20100026. NR 37 TC 5 Z9 5 U1 1 U2 8 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD JAN PY 2014 VL 66 IS 1 BP 156 EP 164 DI 10.1007/s11837-013-0798-6 PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 285OW UT WOS:000329404400018 ER PT J AU Weijer, W van Sebille, E AF Weijer, Wilbert van Sebille, Erik TI Impact of Agulhas Leakage on the Atlantic Overturning Circulation in the CCSM4 SO JOURNAL OF CLIMATE LA English DT Article DE South Atlantic Ocean; Thermohaline circulation; Climate models; Multidecadal variability ID THERMOHALINE CIRCULATION; DECADAL VARIABILITY; OCEAN CIRCULATION; SOUTHERN-OCEAN; CLIMATE; EXCHANGE; SYSTEM; DYNAMICS; AFRICA; HEAT AB The impact of Agulhas leakage variability on the strength of the Atlantic meridional overturning circulation (AMOC) in the Community Climate System Model, version 4 (CCSM4) is investigated. In this model an advective connection exists that transports salinity anomalies from the Agulhas region into the North Atlantic on decadal (30-40 yr) time scales. However, there is no identifiable impact of Agulhas leakage on the strength of the AMOC, suggesting that the salinity variations are too weak to significantly modify the stratification in the North Atlantic. It is argued that this study is inconclusive with respect to an impact of Agulhas leakage on the AMOC. Salinity biases leave the South Atlantic and Indian Oceans too homogeneous, in particular erasing the observed salinity front in the Agulhas retroflection region. Consequently, salinity variability in the southeastern South Atlantic is found to be much weaker than observed. C1 [Weijer, Wilbert] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Weijer, Wilbert] New Mexico Consortium, Los Alamos, NM USA. [van Sebille, Erik] Univ New S Wales, Climate Change Res Ctr, Sydney, NSW, Australia. [van Sebille, Erik] Univ New S Wales, ARC Ctr Excellence Climate Syst Sci, Sydney, NSW, Australia. RP Weijer, W (reprint author), Los Alamos Natl Lab, CCS-2,MS B214, Los Alamos, NM 87545 USA. EM wilbert@lanl.gov RI van Sebille, Erik/F-6781-2010; Weijer, Wilbert/A-7909-2010 OI van Sebille, Erik/0000-0003-2041-0704; FU Regional and Global Climate Prediction Program of the U.S. Department of Energy Office of Science; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]; Australian Research Council [DE130101336, CE110001028]; NSF-OCE RAPID [1048697] FX This research was supported by the Regional and Global Climate Prediction Program of the U.S. Department of Energy Office of Science. The Los Alamos National Laboratory (LANL) is operated by the Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under Contract DE-AC52-06NA25396. EvS was supported by the Australian Research Council via Grants DE130101336 and CE110001028. The CCSM4 data were obtained from the Earth System Grid. The Connectivity Modeling System (CMS) for the Lagrangian advection of particles most current development was funded by the NSF-OCE RAPID Award 1048697 to C. B. Paris. We thank Mat Maltrud, with help in the data preparation, Milena Veneziani, and Matthew Hecht of LANL, and two anonymous reviewers for useful comments on the manuscript. NR 37 TC 7 Z9 7 U1 0 U2 7 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD JAN PY 2014 VL 27 IS 1 BP 101 EP 110 DI 10.1175/JCLI-D-12-00714.1 PG 10 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 283VV UT WOS:000329276000006 ER PT J AU Vizcaino, M Lipscomb, WH Sacks, WJ van den Broeke, M AF Vizcaino, Miren Lipscomb, William H. Sacks, William J. van den Broeke, Michiel TI Greenland Surface Mass Balance as Simulated by the Community Earth System Model. Part II: Twenty-First-Century Changes SO JOURNAL OF CLIMATE LA English DT Article DE Ice sheets; Sea level; Climate prediction; Climate models; Atmosphere-land interaction ID SEA-LEVEL RISE; ICE-SHEET; CLIMATE MODEL; MELT; CO2; ZONE AB This study presents the first twenty-first-century projections of surface mass balance (SMB) changes for the Greenland Ice Sheet (GIS) with the Community Earth System Model (CESM), which includes a new ice sheet component. For glaciated surfaces, CESM includes a sophisticated calculation of energy fluxes, surface albedo, and snowpack hydrology (melt, percolation, refreezing, etc.). To efficiently resolve the high SMB gradients at the ice sheet margins and provide surface forcing at the scale needed by ice sheet models, the SMB is calculated at multiple elevations and interpolated to a finer 5-km ice sheet grid. During a twenty-first-century simulation driven by representative concentration pathway 8.5 (RCP8.5) forcing, the SMB decreases from 372 +/- 100 Gt yr(-1) in 1980-99 to -78 +/- 143 Gt yr(-1) in 2080-99. The 2080-99 near-surface temperatures over the GIS increase by 4.7 K (annual mean) with respect to 1980-99, only 1.3 times the global increase (+3.7 K). Snowfall increases by 18%, while surface melt doubles. The ablation area increases from 9% of the GIS in 1980-99 to 28% in 2080-99. Over the ablation areas, summer downward longwave radiation and turbulent fluxes increase, while incoming shortwave radiation decreases owing to increased cloud cover. The reduction in GIS-averaged July albedo from 0.78 in 1980-99 to 0.75 in 2080-99 increases the absorbed solar radiation in this month by 12%. Summer warming is strongest in the north and east of Greenland owing to reduced sea ice cover. In the ablation area, summer temperature increases are smaller due to frequent periods of surface melt. C1 [Vizcaino, Miren] Univ Calif Berkeley, Dept Geog, Berkeley, CA 94720 USA. [Vizcaino, Miren; van den Broeke, Michiel] Univ Utrecht, Inst Marine & Atmospher Res, Utrecht, Netherlands. [Lipscomb, William H.] Los Alamos Natl Lab, Grp T 3, Los Alamos, NM USA. [Sacks, William J.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. RP Vizcaino, M (reprint author), Stevinweg 1, NL-2628 CN Delft, Netherlands. EM m.vizcaino@tudelft.nl RI Van den Broeke, Michiel/F-7867-2011; Vizcaino, Miren/D-4443-2013 OI Van den Broeke, Michiel/0000-0003-4662-7565; Vizcaino, Miren/0000-0002-9553-7104 FU NSF [ATM-0917755]; European Community [FP7-PEOPLE-2010-IIF-272956]; Scientific Discovery through Advanced Computing (SciDAC) project; U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Biological and Environmental Research (BER); DOE National Nuclear Security Administration [DE-AC52-06NA25396]; National Science Foundation [ANT-1103686]; National Science Foundation; Office of Science of the Department of Energy [DE-AC05-00OR22725] FX M. Vizcaino was funded via NSF Grant ATM-0917755 to UC Berkeley and a Marie Curie International Incoming Fellowship within the Seventh European Community Framework Programme (FP7-PEOPLE-2010-IIF-272956). Support for WHL was provided by the Scientific Discovery through Advanced Computing (SciDAC) project funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Biological and Environmental Research (BER). The Los Alamos National Laboratory is operated by the DOE National Nuclear Security Administration under Contract DE-AC52-06NA25396. WJS was supported by the National Science Foundation through Award ANT-1103686). Computing resources were provided by the Climate Simulation Laboratory at NCAR's Computational and Information Systems Laboratory (CISL), sponsored by the National Science Foundation and other agencies. The CMIP5 simulations used in this research were enabled by CISL compute and storage resources. Bluefire, a 4064 processor IBM Power6 resource with a peak of 77 TeraFLOPS, provided more than 7.5 million computing hours, the GLADE high-speed disk resources provided 0.4 PetaBytes of dedicated disk, and the CISL 12-PB HPSS archive provided over 1 PetaByte of storage in support of this research project. In addition, this work used resources of the Oak Ridge Leadership Computing Facility, located in the National Center for Computational Sciences at Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy under Contract DE-AC05-00OR22725. J. Ettema, W. J. van de Berg, J. Lenaerts, and X. Fettweiss are thanked for insightful discussions about the surface mass balance of the Greenland Ice Sheet. NR 36 TC 13 Z9 13 U1 2 U2 18 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD JAN PY 2014 VL 27 IS 1 BP 215 EP 226 DI 10.1175/JCLI-D-12-00588.1 PG 12 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 283VV UT WOS:000329276000014 ER PT J AU Onodera, Y Nam, JM Bissell, MJ AF Onodera, Yasuhito Nam, Jin-Min Bissell, Mina J. TI Increased sugar uptake promotes oncogenesis via EPAC/RAP1 and O-GlcNAc pathways SO JOURNAL OF CLINICAL INVESTIGATION LA English DT Article ID PYRUVATE-KINASE M2; RECONSTITUTED BASEMENT-MEMBRANE; GENE-EXPRESSION SIGNATURE; MAMMARY EPITHELIAL-CELLS; SOLUBLE ADENYLYL-CYCLASE; VIRUS-TRANSFORMED CELLS; EPIDERMAL-GROWTH-FACTOR; HUMAN BREAST CELLS; GLUCOSE-METABOLISM; EXTRACELLULAR-MATRIX AB There is a considerable resurgence of interest in the role of aerobic glycolysis in cancer; however, increased glycolysis is frequently viewed as a consequence of oncogenic events that drive malignant cell growth and survival. Here we provide evidence that increased glycolytic activation itself can be an oncogenic event in a physiologically relevant 3D culture model. Overexpression of glucose transporter type 3 (GLUT3) in nonmalignant human breast cells activated known oncogenic signaling pathways, including EGFR, beta 1 integrin, MEK, and AKT, leading to loss of tissue polarity and increased growth. Conversely, reduction of glucose uptake in malignant cells promoted the formation of organized and growth-arrested structures with basal polarity, and suppressed oncogenic pathways. Unexpectedly and importantly, we found that unlike reported literature, in 3D the differences between "normal" and malignant phenotypes could not be explained by HIF-l alpha/2 alpha, AMPK, or mTOR pathways. Loss of epithelial integrity involved activation of RAP1 via exchange protein directly activated by cAMP (EPAC), involving also O-linked N-acetylglucosamine modification downstream of the hexosamine biosynthetic pathway. The former, in turn, was mediated by pyruvate kinase M2 (PKM2) interaction with soluble adenylyl cyclase. Our findings show that increased glucose uptake activates known oncogenic pathways to induce malignant phenotype, and provide possible targets for diagnosis and therapeutics. C1 [Onodera, Yasuhito; Bissell, Mina J.] Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA USA. [Onodera, Yasuhito] Hokkaido Univ, Grad Sch Med, Dept Mol Biol, Sapporo, Hokkaido, Japan. [Nam, Jin-Min] Hokkaido Univ, Grad Sch Med, Dept Radiat Med, Sapporo, Hokkaido, Japan. RP Onodera, Y (reprint author), N15W7 Kita Ku, Sapporo, Hokkaido 0608638, Japan. EM YOnodera@med.hokudai.ac.jp; MJBissell@lbl.gov FU Uehara Memorial Foundation (Tokyo, Japan); U.S. Department of Energy, Office of Biological and Environmental Research Low Dose Radiation Program [DE-AC02-05CH1123]; National Cancer Institute [R37CA064786, U54CA126552, U54CA143836]; U.S. Department of Defense Innovator Award [W81XWH0810736]; Breast Cancer Research Foundation; Japan Society for the Promotion of Science [22700868]; Creation of Innovation Centers for Advanced Interdisciplinary Research Areas Program, Ministry of Education, Culture, Sports, Sciences and Technology, Japan; Japan Society for Young Scientists FX The authors thank Saori Furuta, Ramray Bhat, Ren Xu, and Irene Kuhn from the Bissell laboratory and Carolyn Bertozzi and Mike Boyce for helpful suggestions and stimulating discussions; Eva Lee, Alvin Lo, and Atsuko Saito for excellent technical assistance; and Hisataka Sabe, Hiroki Shirato, and Masayori Ishikawa for continued support and encouragement. Y. Onodera was supported by a postdoctoral fellowship, Uehara Memorial Foundation (Tokyo, Japan). The work from M.J. Bissell's laboratory is supported by grants from the U.S. Department of Energy, Office of Biological and Environmental Research Low Dose Radiation Program (contract no. DE-AC02-05CH1123); by National Cancer Institute awards R37CA064786, U54CA126552, and U54CA143836; by a U.S. Department of Defense Innovator Award (W81XWH0810736); and in part by a grant from The Breast Cancer Research Foundation. The work by Y. Onodera is supported also by Grant-in-Aid from Japan Society for Young Scientists (B) from Japan Society for the Promotion of Science (22700868); and the Creation of Innovation Centers for Advanced Interdisciplinary Research Areas Program, Ministry of Education, Culture, Sports, Sciences and Technology, Japan. NR 71 TC 47 Z9 48 U1 1 U2 34 PU AMER SOC CLINICAL INVESTIGATION INC PI ANN ARBOR PA 35 RESEARCH DR, STE 300, ANN ARBOR, MI 48103 USA SN 0021-9738 EI 1558-8238 J9 J CLIN INVEST JI J. Clin. Invest. PD JAN PY 2014 VL 124 IS 1 BP 367 EP 384 DI 10.1172/JCI63146 PG 18 WC Medicine, Research & Experimental SC Research & Experimental Medicine GA 284PX UT WOS:000329333500043 PM 24316969 ER PT J AU Liang, WI Liu, YM Liao, SC Wang, WC Liu, HJ Lin, HJ Chen, CT Lai, CH Borisevich, A Arenholz, E Li, J Chu, YH AF Liang, Wen I. Liu, Yuangming Liao, Sheng Chieh Wang, Wei Cheng Liu, Heng Jui Lin, Hong Ji Chen, Chien Te Lai, Chih Huang Borisevich, Albina Arenholz, Elke Li, Jiangyu Chu, Ying Hao TI Design of magnetoelectric coupling in a self-assembled epitaxial nanocomposite via chemical interaction SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID SPINEL SOLID-SOLUTIONS; NANOSTRUCTURES; MANGANESE; LIMN2O4; FILMS; IRON AB A chemically induced magnetoelectric coupling effect in ferroelectric/antiferromagnetic self-assembled vertical nanocomposites is designed. A concrete connection between chemical diffusion and the induced magnetic moment is revealed. Importantly, this study shows the strong magnetoelectric coupling effect, which is key to extend the design of functionality in vertical nanocomposites. C1 [Liang, Wen I.; Liu, Heng Jui; Chu, Ying Hao] Natl Chiao Tung Univ, Dept Mat Sci & Engn, Hsinchu 30010, Taiwan. [Liu, Yuangming; Li, Jiangyu] Univ Washington, Dept Mech Engn, Seattle, WA 98195 USA. [Liao, Sheng Chieh] Natl Tsing Hua Univ, Dept Mat Sci & Engn, Hsinchu 30013, Taiwan. [Wang, Wei Cheng; Lin, Hong Ji] Natl Chiao Tung Univ, Grad Program Sci & Technol Accelerator Light, Hsinchu 30010, Taiwan. [Lin, Hong Ji; Chen, Chien Te; Lai, Chih Huang] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. [Borisevich, Albina] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Arenholz, Elke] Adv Light Source, Berkeley, CA 94720 USA. RP Chu, YH (reprint author), Natl Chiao Tung Univ, Dept Mat Sci & Engn, Hsinchu 30010, Taiwan. EM yhc@nctu.edu.tw RI Ying-Hao, Chu/A-4204-2008; Liu, Yuanming/D-5031-2012; Borisevich, Albina/B-1624-2009 OI Ying-Hao, Chu/0000-0002-3435-9084; Borisevich, Albina/0000-0002-3953-8460 NR 22 TC 9 Z9 9 U1 1 U2 25 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 PY 2014 VL 2 IS 5 BP 811 EP 815 DI 10.1039/c3tc31987c PG 5 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA 284FL UT WOS:000329301400004 ER PT J AU Antonellis, PJ Pollock, LM Chou, SW Hassan, A Geng, R Chen, X Fuchs, E Alagramam, KN Auer, M McDermott, BM AF Antonellis, Patrick J. Pollock, Lana M. Chou, Shih-Wei Hassan, Ahmed Geng, Ruishuang Chen, Xi Fuchs, Elaine Alagramam, Kumar N. Auer, Manfred McDermott, Brian M., Jr. TI ACF7 Is a Hair-Bundle Antecedent, Positioned to Integrate Cuticular Plate Actin and Somatic Tubulin SO JOURNAL OF NEUROSCIENCE LA English DT Article DE actin; hair cell; hearing; mechanotransduction; microtubule; zebrafish ID PLANAR CELL POLARITY; STRIATED ORGANELLE; COCHLEA; WNT; TRANSDUCTION; PATHWAY; GENE; STEREOCILIA; TOMOGRAPHY; EXTENSION AB The precise morphology of the mechanosensitive hair bundle requires seamless integration of actin and microtubule networks. Here, we identify Acf7a (actin crosslinking family protein 7a) as a protein positioned to bridge these distinct cytoskeletal networks in hair cells. By imaging Acf7a-Citrine fusion protein in zebrafish and immunolabeling of vestibular and cochlear mouse hair cells, we show that Acf7a and ACF7 circumscribe, underlie, and are interwoven into the cuticular plate (CP), and they also encircle the basal body of the kinocilium. In cochlear hair cells, ACF7 localization is graded, with the highest concentration near each fonticulus-an area free of F-actin in the region of the CP that contains the basal body. During hair-cell development and regeneration, Acf7a precedes formation of the hair bundle and CP. Finally, electron tomography demonstrates that the ends of microtubules insert into the CP and are decorated with filamentous linkers connecting microtubules to the CP. These observations are consistent with ACF7 being a linker protein, which may shape the cytoskeleton of the hair cell early during hair-bundle genesis. C1 [Antonellis, Patrick J.; Pollock, Lana M.; Chou, Shih-Wei; Geng, Ruishuang; Chen, Xi; Alagramam, Kumar N.; McDermott, Brian M., Jr.] Case Western Reserve Univ, Dept Otolaryngol Head & Neck Surg, Cleveland, OH 44016 USA. [Antonellis, Patrick J.; Chou, Shih-Wei; Chen, Xi; McDermott, Brian M., Jr.] Case Western Reserve Univ, Dept Biol, Cleveland, OH 44016 USA. [Pollock, Lana M.; Alagramam, Kumar N.; McDermott, Brian M., Jr.] Case Western Reserve Univ, Dept Genet & Genome Sci, Cleveland, OH 44016 USA. [Alagramam, Kumar N.; McDermott, Brian M., Jr.] Case Western Reserve Univ, Dept Neurosci, Cleveland, OH 44016 USA. [Hassan, Ahmed; Auer, Manfred] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Fuchs, Elaine] Rockefeller Univ, Howard Hughes Med Inst, New York, NY 10065 USA. RP McDermott, BM (reprint author), 11100 Euclid Ave, Cleveland, OH 44106 USA. EM bmm30@case.edu FU National Institutes of Health (NIH) [DC009437, DC010816, GM051487, R37 AR27883]; NIH Training Grant [GM008056-28]; Center for Clinical Research and Technology at University Hospitals Case Medical Center; NIH Office of Research Infrastructure Program Award [S10RR017980] FX This research was supported by National Institutes of Health (NIH) Grants DC009437 (B.M.M.), DC010816 (K.N.A.), and GM051487 (M.A., A.H.), NIH Training Grant GM008056-28 (L.M.P.), and the Center for Clinical Research and Technology at University Hospitals Case Medical Center (B.M.M.). E. F. is an Investigator of the Howard Hughes Medical Institute, and her ACF7 work is supported by NIH Grant R37 AR27883. The NIH Office of Research Infrastructure Program Award S10RR017980 supported research reported here. We are grateful to C. Fernando for zebrafish husbandry, X. Bai and N. Beckloff for assistance with producing and analyzing RNA-seq data, A. Althans for zebrafish phenotypic analyses, Z. Chen for assistance with neomycin treatment of larval zebrafish, J. Lee for preparation of samples, and the members of our laboratories for critically reviewing this manuscript. NR 39 TC 9 Z9 9 U1 0 U2 6 PU SOC NEUROSCIENCE PI WASHINGTON PA 11 DUPONT CIRCLE, NW, STE 500, WASHINGTON, DC 20036 USA SN 0270-6474 J9 J NEUROSCI JI J. Neurosci. PD JAN 1 PY 2014 VL 34 IS 1 BP 305 EP 312 DI 10.1523/JNEUROSCI.1880-13.2014 PG 8 WC Neurosciences SC Neurosciences & Neurology GA 282NE UT WOS:000329177800029 PM 24381291 ER PT J AU Hunault, M Calas, G Galoisy, L Lelong, G Newville, M AF Hunault, Myrtille Calas, Georges Galoisy, Laurence Lelong, Gerald Newville, Matthew TI Local Ordering Around Tetrahedral Co2+ in Silicate Glasses SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID TRANSITION-METAL IONS; OPTICAL ABSORPTION; NETWORK MODIFIERS; SPECTROSCOPY; COMPLEXES; SPECTRA AB Alkali lime silicate glasses containing 5 wt% of CoO were investigated by Co K-edge XANES and EXAFS and optical absorption spectroscopy. Our results reveal the presence of tetrahedral Co2+ connected with the glass network, with a Co-IV-O-Si angle of 134 degrees. Changing the alkali from K+ to Na+ induces an increase of the local disorder around Co2+, as shown by a decrease of the contribution from the second neighbors in the EXAFS signal. We propose two models for interpreting the structure of the second shell of neighbors. Our results provide a structural basis for rationalizing the optical properties of Co2+ species in glasses. C1 [Hunault, Myrtille; Calas, Georges; Galoisy, Laurence; Lelong, Gerald] Univ Paris 06, CNRS, UMR 7590, Inst Mineral & Phys Milieux Condenses, F-75252 Paris, France. [Newville, Matthew] Univ Chicago, Consortium Adv Radiat Sci, Adv Photon Source, GSECARS, Argonne, IL 60439 USA. RP Hunault, M (reprint author), Univ Paris 06, CNRS, UMR 7590, Inst Mineral & Phys Milieux Condenses, F-75252 Paris, France. EM myrtille.hunault@impmc.upmc.fr RI LELONG, Gerald/A-5190-2009; Calas, Georges/B-2445-2012; OI Calas, Georges/0000-0003-0525-5734; Hunault, Myrtille/0000-0002-3754-8630; Lelong, Gerald/0000-0002-3561-8228 FU Agence Nationale de la Recherche; National Science Foundation - Earth Sciences [EAR-1128799]; Department of Energy - Geosciences [DE-FG02-94ER14466]; U. S. Department of Energy, Basic Energy Sciences [DE-AC02-06CH11357] FX This work is part of the project POSTRE, supported by Agence Nationale de la Recherche within the program MatetPro2008. Portion of this work was performed at GeoSoilEnviroCARS (Sector 13), APS, Argonne National Laboratory supported by the National Science Foundation - Earth Sciences (EAR-1128799) and Department of Energy - Geosciences (DE-FG02-94ER14466). Use of the APS was supported by the U. S. Department of Energy, Basic Energy Sciences (DE-AC02-06CH11357). NR 20 TC 11 Z9 11 U1 1 U2 27 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD JAN PY 2014 VL 97 IS 1 BP 60 EP 62 DI 10.1111/jace.12709 PG 3 WC Materials Science, Ceramics SC Materials Science GA 282UJ UT WOS:000329198800010 ER PT J AU Suratwala, T Feit, M Steele, W Wong, L Shen, N Dylla-Spears, R Desjardin, R Mason, D Geraghty, P Miller, P Baxamusa, S AF Suratwala, Tayyab Feit, Michael Steele, William Wong, Lana Shen, Nan Dylla-Spears, Rebecca Desjardin, Richard Mason, Daniel Geraghty, Paul Miller, Philip Baxamusa, Salmaan TI Microscopic Removal Function and the Relationship Between Slurry Particle Size Distribution and Workpiece Roughness During Pad Polishing SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID CHEMICAL-MECHANICAL PLANARIZATION; FUSED-SILICA; GLASS; DEFECTS; DAMAGE AB Various ceria and colloidal silica polishing slurries were used to polish fused silica glass workpieces on a polyurethane pad. Characterization of the slurries' particle size distribution (PSD) (using both ensemble light scattering and single particle counting techniques) and of the polished workpiece surface (using atomic force microscopy) was performed. The results show the final workpiece surface roughness is quantitatively correlated with the logarithmic slope of the distribution function for the largest particles at the exponential tail end of the PSD. Using the measured PSD, fraction of pad area making contact, and mechanical properties of the workpiece, slurry, and pad as input parameters, an Ensemble Hertzian Gap (EHG) polishing model was formulated to estimate each particle's penetration, load, and contact zone. The model is based on multiple Hertzian contact of slurry particles at the workpiece-pad interface in which the effective interface gap is determined through an elastic load balance. Separately, ceria particle static contact and single pass sliding experiments were performed showing similar to 1-nm depth removal per pass (i.e., a plastic type removal). Also, nanoindentation measurements on fused silica were made to estimate the critical load at which plastic type removal starts to occur (P-crit similar to 5 x 10(-5) N). Next the EHG model was extended to create simulated polished surfaces using the Monte Carlo method where each particle (with the calculated characteristics described above) slides and removes material from the silica surface in random directions. The polishing simulation utilized a constant depth removal mechanism (i.e., not scaling with particle size) of the elastic deformation zone cross section between the particle and silica surface, which was either 0.04 nm (for chemical removal) at low loads (P-crit). The simulated surfaces quantitatively compare well with the measured rms roughness, power spectra, surface texture, absolute thickness material removal rate, and load dependence of removal rate. C1 [Suratwala, Tayyab; Feit, Michael; Steele, William; Wong, Lana; Shen, Nan; Dylla-Spears, Rebecca; Desjardin, Richard; Mason, Daniel; Geraghty, Paul; Miller, Philip; Baxamusa, Salmaan] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Suratwala, T (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. EM suratwala1@llnl.gov RI Feit, Michael/A-4480-2009 FU U.S. Department of Energy by Lawrence Livermore National Laboratory within the LDRD program [DE-AC52-07NA27344] FX This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344 within the LDRD program. NR 26 TC 13 Z9 13 U1 3 U2 23 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD JAN PY 2014 VL 97 IS 1 BP 81 EP 91 DI 10.1111/jace.12631 PG 11 WC Materials Science, Ceramics SC Materials Science GA 282UJ UT WOS:000329198800015 ER PT J AU Runguphan, W Keasling, JD AF Runguphan, Weerawat Keasling, Jay D. TI Metabolic engineering of Saccharomyces cerevisiae for production of fatty acid-derived biofuels and chemicals SO METABOLIC ENGINEERING LA English DT Article DE Metabolic engineeiiilg; Triacylglycerols; Fatty acids; Fatty alcohols; Biodiesels; Yeast ID UNSPECIFIC BACTERIAL ACYLTRANSFERASE; ACETYL-COA CARBOXYLASE; CARRIER DNA/PEG METHOD; DIACYLGLYCEROL ACYLTRANSFERASE; LIPID-ACCUMULATION; ESCHERICHIA-COLI; ACYL-COENZYME; MALIC ENZYME; HETEROLOGOUS EXPRESSION; FUNCTIONAL EXPRESSION AB As the serious effects of global climate change become apparent and access to fossil fuels becomes more limited, metabolic engineers and synthetic biologists are looking towards greener sources for transportation fuels. In recent years, microbial production of high-energy fuels by economically efficient bioprocesses has emerged as an attractive alternative to the traditional production of transportation fuels. Here, we engineered the budding yeast Saccharornyces cerevisiae to produce fatty acid-derived biofuels and chemicals from simple sugars. Specifically, we overexpressed all three fatty acid biosynthesis genes, namely acetyl-CoA carboxylase (ACC1), fatty acid synthase 1 (FAS1) and fatty acid synthase 2 (FAS2), in S. cerevisiae. When coupled to triacylglycerol (TAG) production, the engineered strain accumulated lipid to more than 17% of its dry cell weight, a four-fold improvement over the control strain. Understanding that TAG cannot be used directly as fuels, we also engineered S. cerevisiae to produce drop-in fuels and chemicals. Altering the terminal "converting enzyme" in the engineered strain led to the production of free fatty acids at a titer of approximately 400 mg/L, fatty alcohols at approximately 100 mg/L and fatty acid ethyl esters (biocliesel) at approximately 5 mg/L directly from simple sugars. We envision that our approach will provide a scalable, controllable and economic route to this important class of chemicals. (C) 2013 International Metabolic Engineering Society. Published by Elsevier Inc. All rights reserved. C1 [Runguphan, Weerawat; Keasling, Jay D.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Runguphan, Weerawat; Keasling, Jay D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Bimol Engn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. RP Keasling, JD (reprint author), Hollis St,4th Floor,MS 978-4122, Emeryville, CA 94608 USA. EM keasling@berkeley.edu RI Keasling, Jay/J-9162-2012 OI Keasling, Jay/0000-0003-4170-6088 FU Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Weslee S. Glenn (Department of Chemistry, Massachusetts Institute of Technology and Department of Biological Chemistry, John Innes Centre) for his critical reading of this manuscript. We thank Sarah Rodriguez (Department of Molecular and Cellular Biology, University of California, Berkeley) for providing the gene encoding the malic enzyme from M. alpina. This work conducted by the Joint BioEnergy Institute 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. NR 53 TC 98 Z9 102 U1 13 U2 148 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1096-7176 EI 1096-7184 J9 METAB ENG JI Metab. Eng. PD JAN PY 2014 VL 21 BP 103 EP 113 DI 10.1016/j.ymben.2013.07.003 PG 11 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA 286EB UT WOS:000329447500012 PM 23899824 ER PT J AU Cantos, JAB Dixon, RK AF Cantos, Jose Alfred B. Dixon, Robert K. TI Impacts of bioethanol on gasoline prices in the Philippines: an econometric analysis SO MITIGATION AND ADAPTATION STRATEGIES FOR GLOBAL CHANGE LA English DT Article DE Bioethanol; Gasoline prices; Biofuel AB The rising prices of crude oil in the world market and the continuing global trend to mainstream renewable energy use have prompted the Philippines to consider alternative fuels. Since 2006 when a new law was implemented requiring a 10 % blend to unleaded gasoline, the use of ethanol has increased significantly. Sugarcane (Saccharum spp.), cassava (Manihot esculenta ) and sweet potato (Ipomoea batatas) have been the major feedstock in ethanol production. This analysis focused on the impacts of E10 (10 % ethanol content) on the retail price of gasoline and how this might affect gasoline prices. Recognizing the direct dependence of the price of E10 on gasoline prices, the analysis focused on analyzing the price of ethanol. The hypothesis is that since ethanol is what makes E10 cheaper than gas given the lower cost of its production i.e., domestically grown raw materials, then cheaper ethanol should depress the price of E10 and therefore gas, ceteris paribus. The price of E10 is endogenous since it is a function of the price of gasoline, being a major input to its production, 90 % in fact. Using fixed-effects, 2007-2009 provincial panel data, from second stage least squares econometric estimation, the impact of ethanol use on retail regular gasoline prices is quantified. The partial effect analysis indicates that a 1-peso (rate: 1USD - PhP 41.96) increase in the price of feedstock prices as inputs to the production of E10 increases the price of gasoline by 37 centavos per liter. The analysis shows the positive relationship between the prices of E10 and gasoline. C1 [Cantos, Jose Alfred B.] Univ Calif Davis, Hubert H Humphrey Fellowship Program, Davis, CA 95616 USA. [Dixon, Robert K.] US DOE, Off Energy Efficiency & Renewable Energy, Washington, DC 20585 USA. RP Cantos, JAB (reprint author), Univ Calif Davis, Hubert H Humphrey Fellowship Program, 10 Coll Pk, Davis, CA 95616 USA. EM jcantos@ucdavis.edu NR 12 TC 0 Z9 0 U1 1 U2 5 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1381-2386 EI 1573-1596 J9 MITIG ADAPT STRAT GL JI Mitig. Adapt. Strateg. Glob. Chang. PD JAN PY 2014 VL 19 IS 1 BP 1 EP 13 DI 10.1007/s11027-012-9422-2 PG 13 WC Environmental Sciences SC Environmental Sciences & Ecology GA 283MV UT WOS:000329251100001 ER PT J AU Sow, I Dixon, RK Pan, J Sookdeo, A Swain, E Granier, L AF Sow, Ibrahima Dixon, Robert K. Pan, Jie Sookdeo, Anil Swain, Evelyn Granier, Laurent TI Financing for innovative technologies and best practices to reduce persistent organic pollutants SO MITIGATION AND ADAPTATION STRATEGIES FOR GLOBAL CHANGE LA English DT Article DE Stockholm Convention; Persistent Organic Pollutants; Global environment facility investment ID POLYCHLORINATED-BIPHENYLS; HEALTH; ENVIRONMENT; PESTICIDES; CHEMICALS; POPS AB Persistent Organic Pollutants (POPs) threaten human health and the global environment. Recognizing their dangers many countries began to limit or ban POPs production, use, and release in the 1990s. Eventually the Stockholm Convention on POPs, was adopted in 2001 and entered into force in 2004. The Global Environment Facility (GEF) provides financial support to developing country Parties for the implementation of the Stockholm Convention. The GEF's POPs investment portfolio focuses on: 1) strengthening the capacity of developing country Parties to implement the Stockholm Convention; 2) establishing and supporting partnerships to develop and implement National Implementation Plans (NIPs), and 3) demonstrating and deploying best technologies and practices to reduce POPs emission, including development of safe alternatives. Since 2001 the GEF has committed US$568.8 million to POPs projects and leveraged some US$1474.5 million in co-financing from partners in the public and private sectors, bringing the total value of the GEF POPs portfolio to over US$2 billion. With GEF support, 108 developing country Parties have developed their NIPs. The GEF also financed 109 projects for the implementation of the Convention. Upon completion, these GEF POPs investments will contribute to the disposal of more than 70,000 tons of Polychlorinated Biphenyls (PCBs) oil, contaminated equipments, and waste, more than 40,000 tons of obsolete POPs pesticides and associated waste, and reducing dioxin/furan and mercury emission by introducing environmentally sound technologies and best practices. This paper summarizes: 1) direct and indirect GEF investments to support the goals of the Stockholm Convention; 2) investment case studies on PCB, DichloroDiphenylTrichloroethane (DDT), chlordane and mirex, medical waste, obsolete POPs and engaging civil society; and 3) lessons learned in terms of GEF financing strategies, best technologies and environmental practices to address POPs. C1 [Sow, Ibrahima; Pan, Jie; Sookdeo, Anil; Swain, Evelyn; Granier, Laurent] Global Environm Facil, Washington, DC 20433 USA. [Dixon, Robert K.] US DOE, Off Energy Efficiency & Renewable Energy, Washington, DC 20585 USA. RP Dixon, RK (reprint author), US DOE, Off Energy Efficiency & Renewable Energy, 1000 Independence Ave SW, Washington, DC 20585 USA. EM rdixon1@thegef.org NR 36 TC 0 Z9 0 U1 3 U2 16 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1381-2386 EI 1573-1596 J9 MITIG ADAPT STRAT GL JI Mitig. Adapt. Strateg. Glob. Chang. PD JAN PY 2014 VL 19 IS 1 BP 93 EP 106 DI 10.1007/s11027-012-9428-9 PG 14 WC Environmental Sciences SC Environmental Sciences & Ecology GA 283MV UT WOS:000329251100006 ER PT J AU Shibata, A Moiani, D Arvai, AS Perry, J Harding, SM Genois, MM Maity, R van Rossum-Fikkert, S Kertokalio, A Romoli, F Ismail, A Ismalaj, E Petricci, E Neale, MJ Bristow, RG Masson, JY Wyman, C Jeggo, PA Tainer, JA AF Shibata, Atsushi Moiani, Davide Arvai, Andrew S. Perry, Jefferson Harding, Shane M. Genois, Marie-Michelle Maity, Ranjan van Rossum-Fikkert, Sari Kertokalio, Aryandi Romoli, Filippo Ismail, Amani Ismalaj, Ermal Petricci, Elena Neale, Matthew J. Bristow, Robert G. Masson, Jean-Yves Wyman, Claire Jeggo, Penny A. Tainer, John A. TI DNA Double-Strand Break Repair Pathway Choice Is Directed by Distinct MRE11 Nuclease Activities SO MOLECULAR CELL LA English DT Article ID CRYSTAL-STRUCTURE; DAMAGE RESPONSE; HOMOLOGOUS RECOMBINATION; FACILITATES REPAIR; ATM ACTIVATION; END RESECTION; KU80 REMOVAL; COMPLEX; CHECKPOINT; RAD50 AB MRE11 within the MRE11-RAD50-NBS1 (MRN) complex acts in DNA double-strand break repair (DSBR), detection, and signaling; yet, how its endo- and exonuclease activities regulate DSBR by non-homologous end-joining (NHEJ) versus homologous recombination (HR) remains enigmatic. Here, we employed structure-based design with a focused chemical library to discover specific MRE11 endo- or exonuclease inhibitors. With these inhibitors, we examined repair pathway choice at DSBs generated in G2 following radiation exposure. While nuclease inhibition impairs radiation-induced replication protein A (RPA) chromatin binding, suggesting diminished resection, the inhibitors surprisingly direct different repair outcomes. Endonuclease inhibition promotes NHEJ in lieu of HR, while exonuclease inhibition confers a repair defect. Collectively, the results describe nuclease-specific MRE11 inhibitors, define distinct nuclease roles in DSB repair, and support a mechanism whereby MRE11 endonuclease initiates resection, thereby licensing HR followed by MRE11 exonuclease and EXO1/BLM bidirectional resection toward and away from the DNA end, which commits to HR. C1 [Shibata, Atsushi; Ismail, Amani; Neale, Matthew J.; Jeggo, Penny A.] Univ Sussex, Genome Damage & Stabil Ctr, Brighton BN1 9RQ, E Sussex, England. [Shibata, Atsushi] Gunma Univ, Adv Sci Res Leaders Dev Unit, Maebashi, Gunma 3718511, Japan. [Moiani, Davide; Arvai, Andrew S.; Perry, Jefferson; Tainer, John A.] Scripps Res Inst, Skaggs Inst Chem Biol, La Jolla, CA 92037 USA. [Moiani, Davide; Arvai, Andrew S.; Perry, Jefferson; Tainer, John A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Perry, Jefferson] Amrita Univ, Sch Biotechnol, Kollam 690525, Kerala, India. [Harding, Shane M.; Bristow, Robert G.] Univ Toronto, Dept Radiat Oncol, Toronto, ON M5G 2M9, Canada. [Harding, Shane M.; Bristow, Robert G.] Univ Toronto, Dept Med Biophys, Toronto, ON M5G 2M9, Canada. [Genois, Marie-Michelle; Maity, Ranjan; Masson, Jean-Yves] Univ Laval, Canc Res Ctr, Hotel Dieu Quebec, Genome Stabil Lab, Quebec City, PQ G1R 2J6, Canada. [van Rossum-Fikkert, Sari; Kertokalio, Aryandi; Wyman, Claire] Erasmus Univ, Med Ctr, Dept Genet, Dept Radiat Oncol, NL-3000 CA Rotterdam, Netherlands. [Romoli, Filippo; Ismalaj, Ermal; Petricci, Elena] Univ Siena, Dipartimento Farmaco Chim Tecnol, I-53100 Siena, Italy. RP Jeggo, PA (reprint author), Univ Sussex, Genome Damage & Stabil Ctr, Brighton BN1 9RQ, E Sussex, England. EM p.a.jeggo@sussex.ac.uk; jatainer@lbl.gov FU National Institutes of Health [CA117638]; National Cancer Institute [P01 CA092584]; Netherlands Organization for Scientific Research [VICI 700.56.441]; U.S. Department of Energy program Integrated Diffraction Analysis Technologies (IDAT); CIHR; Medical Research Council; Association for International Cancer Research; Department of Health; Wellcome Trust FX We thank Drs. A. Carr, A. Oliver, K. Schlacher, and T. Paull for discussions; H. Ogiwara and M. Jasin for cell lines; and A. Rodrigue, Y. Coulombe, and C. Charbonnel for technical help. We thank the National Institutes of Health (CA117638 to J.A.T.), National Cancer Institute (P01 CA092584 to C. W. and J.A.T), and the Netherlands Organization for Scientific Research (VICI 700.56.441 to C. W.) for support. X-ray diffraction technologies at SIBYLS Beamline 12.3.1 at the Advanced Light Source are partly supported by the U.S. Department of Energy program Integrated Diffraction Analysis Technologies (IDAT). J.-Y.M. is a FRSQ Senior investigator and is supported by the CIHR. M.-M. G. is a CIHR Vanier scholar. P.A.J. is supported by the Medical Research Council, Association for International Cancer Research, Department of Health, and the Wellcome Trust. NR 43 TC 111 Z9 113 U1 6 U2 47 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 1097-2765 EI 1097-4164 J9 MOL CELL JI Mol. Cell PD JAN PY 2014 VL 53 IS 1 BP 7 EP 18 DI 10.1016/j.molcel.2013.11.003 PG 12 WC Biochemistry & Molecular Biology; Cell Biology SC Biochemistry & Molecular Biology; Cell Biology GA 286VY UT WOS:000329498600003 PM 24316220 ER PT J AU Guo, J Gaffrey, MJ Su, D Liu, T Camp, DG Smith, RD Qian, WJ AF Guo, Jia Gaffrey, Matthew J. Su, Dian Liu, Tao Camp, David G., II Smith, Richard D. Qian, Wei-Jun TI Resin-assisted enrichment of thiols as a general strategy for proteomic profiling of cysteine-based reversible modifications SO NATURE PROTOCOLS LA English DT Article ID PROTEIN S-NITROSYLATION; BIOTIN-SWITCH TECHNIQUE; MASS-SPECTROMETRY; OXIDATIVE STRESS; PEPTIDE ENRICHMENT; REDOX SWITCHES; IN-VIVO; IDENTIFICATION; CAPTURE; SULFHYDRATION AB R eversible modifications of cysteine thiols have a key role in redox signaling and regulation. A number of reversible redox modifications, including disulfide formation, S-nitrosylation (SNO) and S-glutathionylation (SSG), have been recognized for their significance in various physiological and pathological processes. Here we describe a procedure for the enrichment of peptides containing reversible cysteine modifications. Starting with tissue or cell lysate samples, all of the unmodified free thiols are blocked using N-ethylmaleimide (NEM). This is followed by the selective reduction of those cysteines bearing the reversible modification(s) of interest. The reduction is achieved by using different reducing reagents that react specifically with each type of cysteine modification (e. g., ascorbate for SNO). This protocol serves as a general approach for enrichment of thiol-containing proteins or peptides derived from reversibly modified proteins. The approach uses a commercially available thiol-affinity resin (thiopropyl Sepharose 6B) to directly capture free thiol-containing proteins through a disulfide exchange reaction, followed by on-resin protein digestion and multiplexed isobaric labeling to facilitate liquid chromatography-tandem mass spectrometry (LC-MS/MS)-based quantitative site-specific analysis of cysteine-based reversible modifications. The overall approach requires a simpler workflow with increased specificity compared with the commonly used biotinylation-based assays. The procedure for selective enrichment and analyses of SNO and the level of total reversible cysteine modifications (or total oxidation) is presented to demonstrate the utility of this general strategy. The entire protocol requires similar to 3 d for sample processing with an additional day for LC-MS/MS and data analysis. C1 [Guo, Jia; Gaffrey, Matthew J.; Su, Dian; Liu, Tao; Camp, David G., II; Smith, Richard D.; Qian, Wei-Jun] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Su, Dian] Genentech Inc, San Francisco, CA USA. RP Qian, WJ (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM weijun.qian@pnnl.gov RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; QIAN, Wei-Jun/0000-0002-5393-2827 FU US National Institutes of Health (NIH) Director's New Innovator Award Program [DP20D006668]; US Department of Energy (DOE) Early Career Research Award [NIH P41 GM103493]; DOE Office of Biological and Environmental Research Genome Sciences Program under the Pan-omics project; DOE [DE-AC05-76RL0-1830] FX Portions of this work were supported by the US National Institutes of Health (NIH) Director's New Innovator Award Program DP20D006668 and a US Department of Energy (DOE) Early Career Research Award (to W.-J.Q.), NIH P41 GM103493 (to R.D.S.), and the DOE Office of Biological and Environmental Research Genome Sciences Program under the Pan-omics project. The experimental work was performed in the Environmental Molecular Science Laboratory, a DOE/Biological and Environmental Research (BER) national scientific user facility at the Pacific Northwest National Laboratory (PNNL) in Richland, Washington. PNNL is operated by Battelle for the DOE under contract no. DE-AC05-76RL0-1830. NR 46 TC 36 Z9 36 U1 4 U2 39 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1754-2189 EI 1750-2799 J9 NAT PROTOC JI Nat. Protoc. PD JAN PY 2014 VL 9 IS 1 BP 64 EP 75 DI 10.1038/nprot.2013.161 PG 12 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA 282QD UT WOS:000329186400007 PM 24336471 ER PT J AU Casper, T Gribov, Y Kavin, A Lukash, V Khayrutdinov, R Fujieda, H Kessel, C AF Casper, T. Gribov, Y. Kavin, A. Lukash, V. Khayrutdinov, R. Fujieda, H. Kessel, C. CA ITER Org ITER Domestic Agencies TI Development of the ITER baseline inductive scenario SO NUCLEAR FUSION LA English DT Article ID TRANSPORT; SIMULATIONS AB Sustainment of Q similar to 10 operation with a fusion power of similar to 500 MW for several hundred seconds is a key mission goal of the ITER Project. Past calculations and simulations predict that these conditions can be produced in high-confinement mode operation (H-mode) at 15 MA relying on only inductive current drive. Earlier development of 15 MA baseline inductive plasma scenarios provided a focal point for the ITER Design Review conducted in 2007-2008. In the intervening period, detailed predictive simulations, supported by experimental demonstrations in existing tokamaks, allow us to assemble an end-to-end specification of this scenario consistent with the final design of the ITER device. Simulations have encompassed plasma initiation, current ramp-up, plasma burn and current ramp-down, and have included density profiles and thermal transport models producing temperature profiles consistent with edge pedestal conditions present in current fusion experiments. These quasi-stationary conditions are maintained due to the presence of edge-localized modes that limit the edge pressure. High temperatures and densities in the pedestal region produce significant edge bootstrap current that must be considered in modelling of feedback control of shape and vertical stability. In this paper we present new results of transport simulations fully consistent with the final ITER design that remain within allowed limits for the coil system and power supplies. These self-consistent simulations increase our confidence in meeting the challenges of the ITER program. C1 [Casper, T.; Gribov, Y.] ITER Org, F-13115 St Paul Les Durance, France. [Kavin, A.] Efremov Inst, St Petersburg 196641, Russia. [Lukash, V.; Khayrutdinov, R.] RRC Kurchatov Inst, Moscow 123182, Russia. [Fujieda, H.] Japan Atom Energy Agcy, Naka Fus Inst, Naka, Ibaraki 3110193, Japan. [Kessel, C.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Casper, T (reprint author), ITER Org, Route Vinon Sur Verdon, F-13115 St Paul Les Durance, France. EM thomas.casper@iter.org NR 16 TC 19 Z9 19 U1 0 U2 11 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2014 VL 54 IS 1 AR 013005 DI 10.1088/0029-5515/54/1/013005 PG 9 WC Physics, Fluids & Plasmas SC Physics GA 285XA UT WOS:000329427100009 ER PT J AU Guo, HY Li, J Gong, XZ Wan, BN Hu, JS Wang, L Wang, HQ Menard, JE Jaworski, MA Gan, KF Liu, SC Xu, GS Ding, SY Hu, LQ Liang, YF Liu, JB Luo, GN Si, H Wang, DS Wu, ZW Xiang, LY Xiao, BJ Zhang, L Zou, XL Hillis, DL Loarte, A Maingi, R AF Guo, H. Y. Li, J. Gong, X. Z. Wan, B. N. Hu, J. S. Wang, L. Wang, H. Q. Menard, J. E. Jaworski, M. A. Gan, K. F. Liu, S. C. Xu, G. S. Ding, S. Y. Hu, L. Q. Liang, Y. F. Liu, J. B. Luo, G. N. Si, H. Wang, D. S. Wu, Z. W. Xiang, L. Y. Xiao, B. J. Zhang, L. Zou, X. L. Hillis, D. L. Loarte, A. Maingi, R. CA EAST Team TI Approaches towards long-pulse divertor operations on EAST by active control of plasma-wall interactions SO NUCLEAR FUSION LA English DT Article DE Tokamaks; power exhaust; divertors; plasma-material interactions; boundary layer effects ID L-H TRANSITION AB The Experimental Advanced Superconducting Tokamak (EAST) has demonstrated, for the first time, long-pulse divertor plasmas over 400 s, entirely driven by lower hybrid current drive (LHCD), and further extended high-confinement plasmas, i.e. H-modes, over 30 s with predominantly LHCD and advanced lithium wall conditioning. Many new and exciting physics results have been obtained in the quest for long-pulse operations. The key findings are as follows: (1) access to H-modes in EAST favours the divertor configuration with the ion del B drift directed away from the dominant X-point; (2) divertor asymmetry during edge-localized modes (ELMs) also appears to be dependent on the toroidal field direction, with preferential particle flow opposite to the ion del B drift; (3) LHCD induces a striated heat flux (SHF), enhancing heat deposition away from the strike point, and the degree of SHF can be modified by supersonic molecule beam injection; (4) the long-pulse H-modes in EAST exhibit a confinement quality between type-I and type-III ELMy H-modes, with H-98(y,H-2) similar to 0.9, similar to type-II ELMy H-modes. C1 [Guo, H. Y.; Li, J.; Gong, X. Z.; Wan, B. N.; Hu, J. S.; Wang, L.; Wang, H. Q.; Gan, K. F.; Liu, S. C.; Xu, G. S.; Ding, S. Y.; Hu, L. Q.; Liu, J. B.; Luo, G. N.; Si, H.; Wang, D. S.; Wu, Z. W.; Xiang, L. Y.; Xiao, B. J.; Zhang, L.] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China. [Guo, H. Y.] Tri Alpha Energy, Rancho Santa Margarita, CA 92610 USA. [Menard, J. E.; Jaworski, M. A.; Maingi, R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Liang, Y. F.] Forschungszentrum Julich GmbH, Assoc EURATOM FZ Julich, Inst Energie & Klimaforschungplasmaphy Trilateral, D-52425 Julich, Germany. [Zou, X. L.] CEA, IRFM, F-13108 St Paul Les Durance, France. [Hillis, D. L.; EAST Team] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Maingi, R.] ITER Org, F-13115 St Paul Les Durance, France. RP Guo, HY (reprint author), Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China. EM hyguo@ipp.ac.cn RI Xu, Guosheng/B-4857-2013; Xiao, Bingjia/A-1681-2017; OI Xiao, Bingjia/0000-0001-8692-2636; Menard, Jonathan/0000-0003-1292-3286 FU National Magnetic Confinement Fusion Science Program of China [2010GB104001, 2010GB104002, 2011GB101000, 2011GB107001, 2012GB101001, 2013GB107003]; SPS-NRF-NSFC A3 Foresight Program in the field of Plasma Physics (NSFC) [11261140328]; Thousand Talent Plan of China FX This work was supported in part by the National Magnetic Confinement Fusion Science Program of China under Contracts Nos 2010GB104001, 2010GB104002, 2011GB101000, 2011GB107001, 2012GB101001 and 2013GB107003, the JSPS-NRF-NSFC A3 Foresight Program in the field of Plasma Physics (NSFC No 11261140328), as well as the Thousand Talent Plan of China. The views and opinions expressed herein do not necessarily reflect those of the ITER Organization. NR 24 TC 22 Z9 23 U1 11 U2 62 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2014 VL 54 IS 1 AR 013002 DI 10.1088/0029-5515/54/1/013002 PG 9 WC Physics, Fluids & Plasmas SC Physics GA 285XA UT WOS:000329427100006 ER PT J AU Luce, TC Challis, CD Ide, S Joffrin, E Kamada, Y Politzer, PA Schweinzer, J Sips, ACC Stober, J Giruzzi, G Kessel, CE Murakami, M Na, YS Park, JM Polevoi, AR Budny, RV Citrin, J Garcia, J Hayashi, N Hobirk, J Hudson, BF Imbeaux, F Isayama, A McDonald, DC Nakano, T Oyama, N Parail, VV Petrie, TW Petty, CC Suzuki, T Wade, MR AF Luce, T. C. Challis, C. D. Ide, S. Joffrin, E. Kamada, Y. Politzer, P. A. Schweinzer, J. Sips, A. C. C. Stober, J. Giruzzi, G. Kessel, C. E. Murakami, M. Na, Y. -S. Park, J. M. Polevoi, A. R. Budny, R. V. Citrin, J. Garcia, J. Hayashi, N. Hobirk, J. Hudson, B. F. Imbeaux, F. Isayama, A. McDonald, D. C. Nakano, T. Oyama, N. Parail, V. V. Petrie, T. W. Petty, C. C. Suzuki, T. Wade, M. R. CA ITPA Integrated Operation Scenario ASDEX-Upgrade Team DIII-D Team JET EFDA Contributors JT-60U Team TI Development of advanced inductive scenarios for ITER SO NUCLEAR FUSION LA English DT Article DE tokamak; confinement; stability; performance projections; advanced inductive; scenario development ID IMPROVED H-MODE; DIII-D TOKAMAK; ASDEX UPGRADE; PLASMA-CONFINEMENT; PHYSICS BASIS; PERFORMANCE; HYBRID; DISCHARGES; TRANSPORT; SIMULATION AB Since its inception in 2002, the International Tokamak Physics Activity topical group on Integrated Operational Scenarios (IOS) has coordinated experimental and modelling activity on the development of advanced inductive scenarios for applications in the ITER tokamak. The physics basis and the prospects for applications in ITER have been advanced significantly during that time, especially with respect to experimental results. The principal findings of this research activity are as follows. Inductive scenarios capable of higher normalized pressure (beta(N) >= 2.4) than the ITER baseline scenario (beta(N) = 1.8) with normalized confinement at or above the standard H-mode scaling are well established under stationary conditions on the four largest diverted tokamaks (AUG, DIII-D, JET, JT-60U), demonstrated in a database of more than 500 plasmas from these tokamaks analysed here. The parameter range where high performance is achieved is broad in q(95) and density normalized to the empirical density limit. MHD modes can play a key role in reaching stationary high performance, but also define the limits to achieved stability and confinement. Projection of performance in ITER from existing experiments uses empirical scalings and theory-based modelling. The status of the experimental validation of both approaches is summarized here. The database shows significant variation in the energy confinement normalized to standard H-mode confinement scalings, indicating the possible influence of additional physics variables absent from the scalings. Tests using the available information on rotation and the ratio of the electron and ion temperatures indicate neither of these variables in isolation can explain the variation in normalized confinement observed. Trends in the normalized confinement with the two dimensionless parameters that vary most from present-day experiments to ITER, gyroradius and collision frequency, are significant. Regression analysis on the multi-tokamak database has been performed, but it appears that the database is not conditioned sufficiently well to yield a new scaling for this type of plasma. Coordinated experiments on size scaling using the dimensionless parameter scaling approach find a weaker scaling with normalized gyroradius than the standard H-mode scaling. Preliminary studies on scaling with collision frequency show a favourable scaling stronger than the standard H-mode scaling. Coordinated modelling activity has resulted in successful benchmarking of modelling codes in the ITER regime. Validation of transport models using these codes on present-day experiments is in progress, but no single model has been shown to capture the variations seen in the experiments. However, projection to ITER using these models is in general agreement with the favourable projections found with the empirical scalings. C1 [Luce, T. C.; Politzer, P. A.; Petrie, T. W.; Petty, C. C.; Wade, M. R.] Gen Atom Co, San Diego, CA 92186 USA. [Challis, C. D.; McDonald, D. C.; Parail, V. V.] EURATOM, CCFE Fus Assoc, Culham Sci Ctr, Abingdon OX14 3DB, Oxon, England. [Ide, S.; Kamada, Y.; Hayashi, N.; Isayama, A.; Nakano, T.; Oyama, N.; Suzuki, T.] Japan Atom Energy Agcy, Naka Fus Inst, Naka, Ibaraki 3110193, Japan. [Joffrin, E.; Giruzzi, G.; Garcia, J.; Imbeaux, F.] CEA, IRFM, F-13108 St Paul Les Durance, France. [Schweinzer, J.; Stober, J.; Hobirk, J.] Max Planck Inst Plasma Phys, EURATOM Assoc, D-85748 Garching, Germany. [Schweinzer, J.; Stober, J.; Hobirk, J.] Max Planck Inst Plasma Phys, EURATOM Assoc, D-85748 Garching, Germany. [Sips, A. C. C.] JET EFDA, Culham Sci Ctr, Abingdon OX14 3DB, Oxon, England. [Kessel, C. E.; Budny, R. V.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Murakami, M.; Park, J. M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Na, Y. -S.] Seoul Natl Univ, Dept Nucl Engn, Seoul 151744, South Korea. [Polevoi, A. R.] ITER Org, F-13115 St Paul Les Durance, France. [Citrin, J.] EURATOM, FOM, DIFFER, FOM Inst, NL-3430 BE Nieuwegein, Netherlands. [Hudson, B. F.] Univ Calif San Diego, La Jolla, CA 92093 USA. RP Luce, TC (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM luce@fusion.gat.com RI Schweinzer, Josef/C-9242-2009 FU US Department of Energy [DE-FC02-04ER54698, DE-AC02-09CH11466, DE-AC05-00OR22725, DE-AC05-06ER23100]; EURATOM FX This work was supported in part by the US Department of Energy under DE-FC02-04ER54698, DE-AC02-09CH11466, DE-AC05-00OR22725 and DE-AC05-06ER23100, and by EURATOM within the framework of the European Fusion Development Agreement. The views and opinions expressed herein do not necessarily reflect those of the European Commission. The authors gratefully acknowledge the contributions of the ASDEX-Upgrade team, the DIII-D team, the JET EFDA contributors and the JT-60U team without whom this work would not be possible. The International Tokamak Physics Activity now operates under the ITER International Organization. Views and opinions expressed herein do not necessarily reflect those of the ITER Organization. NR 41 TC 9 Z9 9 U1 4 U2 34 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2014 VL 54 IS 1 AR 013015 DI 10.1088/0029-5515/54/1/013015 PG 15 WC Physics, Fluids & Plasmas SC Physics GA 285XA UT WOS:000329427100019 ER PT J AU Schmitz, O Evans, TE Fenstermacher, ME Lanctot, MJ Lasnier, CJ Mordijck, S Moyer, RA Reimerdes, H AF Schmitz, O. Evans, T. E. Fenstermacher, M. E. Lanctot, M. J. Lasnier, C. J. Mordijck, S. Moyer, R. A. Reimerdes, H. CA DIII-D Team TI Formation of a three-dimensional plasma boundary after decay of the plasma response to resonant magnetic perturbation fields SO NUCLEAR FUSION LA English DT Article DE plasma wall interaction; stochastic boundary plasma; plasma response; resonant magnetic perturbation fields; ELM suppression ID TOKAMAK; MODES; EDGE; OPERATION AB First time experimental evidence is presented for a direct link between the decay of a n = 3 plasma response and the formation of a three-dimensional (3D) plasma boundary. We inspect a lower single-null L-mode plasma which first reacts at sufficiently high rotation with an ideal resonant screening response to an external toroidal mode number n = 3 resonant magnetic perturbation field. Decay of this response due to reduced bulk plasma rotation changes the plasma state considerably. Signatures such as density pump out and a spin up of the edge rotation-which are usually connected to formation of a stochastic boundary-are detected. Coincident, striation of the divertor single ionized carbon emission and a 3D emission structure in double ionized carbon at the separatrix is seen. The striated C II pattern follows in this stage the perturbed magnetic footprint modelled without a plasma response (vacuum approach). This provides for the first time substantial experimental evidence, that a 3D plasma boundary with direct impact on the divertor particle flux pattern is formed as soon as the internal plasma response decays. The resulting divertor structure follows the vacuum modelled magnetic field topology. However, the inward extension of the perturbed boundary layer can still not directly be determined from these measurements. C1 [Schmitz, O.] Forschungszentrum Julich GmbH, Assoc EURATOM FZJ, Inst Energieforsch Plasmaphys, Trilateral Euregio Cluster, D-52425 Julich, Germany. [Evans, T. E.; Lanctot, M. J.] Gen Atom Co, San Diego, CA 92186 USA. [Fenstermacher, M. E.; Lasnier, C. J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Mordijck, S.] Coll William & Mary, Williamsburg, VA 23187 USA. [Moyer, R. A.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Reimerdes, H.] Assoc Euratom Confederat Suisse, Ecole Polytech Fed Lausanne EPFL, CRPP, Lausanne, Switzerland. RP Schmitz, O (reprint author), Forschungszentrum Julich GmbH, Assoc EURATOM FZJ, Inst Energieforsch Plasmaphys, Trilateral Euregio Cluster, D-52425 Julich, Germany. EM o.schmitz@fz-juelich.de RI Lanctot, Matthew J/O-4979-2016 OI Lanctot, Matthew J/0000-0002-7396-3372 FU US Department of Energy [DE-FG03-97ER54415, DE-AC52-07NA27344, DE-FC02-04ER57698, DE-FG02-07ER54917, DE-AC05-DOOR22725, DE-FG02-89ER53297] FX This work was supported by the US Department of Energy under DE-FG03-97ER54415, DE-AC52-07NA27344, DE-FC02-04ER57698, DE-FG02-07ER54917, DE-AC05-DOOR22725 and DE-FG02-89ER53297. NR 34 TC 13 Z9 13 U1 5 U2 18 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2014 VL 54 IS 1 AR 012001 DI 10.1088/0029-5515/54/1/012001 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 285XA UT WOS:000329427100002 ER PT J AU Xu, GS Shao, LM Liu, SC Wang, HQ Wan, BN Guo, HY Diamond, PH Tynan, GR Xu, M Zweben, SJ Naulin, V Nielsen, AH Rasmussen, JJ Fedorczak, N Manz, P Miki, K Yan, N Chen, R Cao, B Chen, L Wang, L Zhang, W Gong, XZ AF Xu, G. S. Shao, L. M. Liu, S. C. Wang, H. Q. Wan, B. N. Guo, H. Y. Diamond, P. H. Tynan, G. R. Xu, M. Zweben, S. J. Naulin, V. Nielsen, A. H. Rasmussen, J. Juul Fedorczak, N. Manz, P. Miki, K. Yan, N. Chen, R. Cao, B. Chen, L. Wang, L. Zhang, W. Gong, X. Z. TI Study of the L-I-H transition with a new dual gas puff imaging system in the EAST superconducting tokamak SO NUCLEAR FUSION LA English DT Article DE L-H transition; gas puff imaging; tokamak; zonal flow ID EDGE TURBULENCE; POLOIDAL ROTATION; DYNAMIC-BEHAVIOR; FUSION DEVICES; ELECTRIC-FIELD; FLOW; TRANSPORT; CONFINEMENT; PLASMA; MODE AB The intermediate oscillatory phase during the L-H transition, termed the I-phase, is studied in the EAST superconducting tokamak using a newly developed dual gas puff imaging (GPI) system near the L-H transition power threshold. The experimental observations suggest that the oscillatory behaviour appearing at the L-H transition could be induced by the synergistic effect of the two components of the sheared m, n = 0 E x B flow, i.e. the turbulence-driven zonal flow (ZF) and the equilibrium flow. The latter arises from the equilibrium, and is, to leading order, balanced by the ion diamagnetic term in the radial force balance equation. A slow increase in the poloidal flow and its shear at the plasma edge are observed tens of milliseconds prior to the I-phase. During the I-phase, the turbulence recovery appears to originate from the vicinity of the separatrix with clear wave fronts propagating both outwards into the far scrape-off layer (SOL) and inwards into the core plasma. The turbulence Reynolds stress is directly measured using the GPI system during the I-phase, providing direct evidence of kinetic energy transfer from turbulence to ZFs at the plasma edge. The GPI observations strongly suggest that the SOL transport physics and the evolution of pressure gradient near the separatrix play an important role in the L-I-H transition dynamics. To highlight these new physics, the previous predator-prey model is extended to include a new equation for the SOL physics. The model successfully reproduces the L-I-H transition process with several features comparing favourably with GPI observations. C1 [Xu, G. S.; Shao, L. M.; Liu, S. C.; Wang, H. Q.; Wan, B. N.; Guo, H. Y.; Yan, N.; Chen, R.; Cao, B.; Chen, L.; Wang, L.; Zhang, W.; Gong, X. Z.] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China. [Diamond, P. H.; Tynan, G. R.; Fedorczak, N.; Manz, P.] Univ Calif San Diego, CMTFO, La Jolla, CA 92093 USA. [Diamond, P. H.] NFRI, WCI Ctr Fus Theory, Taejon 305333, South Korea. [Xu, M.] Southwestern Inst Phys, Chengdu 610041, Peoples R China. [Zweben, S. J.] Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. [Naulin, V.; Nielsen, A. H.; Rasmussen, J. Juul; Yan, N.] Assoc Euratom Riso DTU, DK-4000 Roskilde, Denmark. RP Xu, GS (reprint author), Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China. EM gsxu@ipp.ac.cn RI Xu, Guosheng/B-4857-2013; Nielsen, Anders/A-3973-2012; Naulin , Volker/A-2419-2012; Rasmussen, Jens Juul/A-2757-2012 OI Nielsen, Anders/0000-0003-3642-3905; Naulin , Volker/0000-0001-5452-9215; Rasmussen, Jens Juul/0000-0002-3543-690X FU National Magnetic Confinement Fusion Science Programme of China [2011GB107001, 2011GB101000, 2013GB106000, 2013GB107003, 2012GB101000, 2010GB104001]; National Natural Science Foundation of China [11075181, 11021565, 10990212, 11105177]; Sino Danish Center for Education and Research FX This work was supported by the National Magnetic Confinement Fusion Science Programme of China under Contract Nos 2011GB107001, 2011GB101000, 2013GB106000, 2013GB107003, 2012GB101000 and 2010GB104001, the National Natural Science Foundation of China under Contract Nos 11075181, 11021565, 10990212, 11105177 and the Sino Danish Center for Education and Research. NR 71 TC 21 Z9 21 U1 17 U2 68 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2014 VL 54 IS 1 AR 013007 DI 10.1088/0029-5515/54/1/013007 PG 15 WC Physics, Fluids & Plasmas SC Physics GA 285XA UT WOS:000329427100011 ER PT J AU Taatjes, CA Shallcross, DE Percival, CJ AF Taatjes, Craig A. Shallcross, Dudley E. Percival, Carl J. TI Research frontiers in the chemistry of Criegee intermediates and tropospheric ozonolysis SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID GAS-PHASE OZONOLYSIS; URBAN ATMOSPHERIC CHEMISTRY; ABSORPTION CROSS-SECTIONS; CARBONYL OXIDE; SULFUR-DIOXIDE; RATE CONSTANTS; REACTION-MECHANISM; MASS-SPECTROMETRY; HUMID CONDITIONS; CH2I RADICALS AB The chemistry of carbonyl oxides, known as Criegee intermediates, is central to many aspects of tropospheric chemistry. For decades it has been known that these reactive species, whose electronic structure contains zwitterionic and biradical character, are formed in the ozonolysis of alkenes. However it is only recently that direct measurements of their reaction kinetics have become possible. In this perspective we describe the most recent progress in understanding the reactivity of these historically elusive molecules, explore the atmospheric chemistry implications of new experimental discoveries, and propose important new areas for investigation. C1 [Taatjes, Craig A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Taatjes, Craig A.; Shallcross, Dudley E.] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England. [Percival, Carl J.] Univ Manchester, Sch Earth Atmospher & Environm Sci, Manchester M13 9PL, Lancs, England. RP Taatjes, CA (reprint author), Sandia Natl Labs, Combust Res Facil, Mailstop 9055, Livermore, CA 94551 USA. EM cataatj@sandia.gov; D.E.Shallcross@bristol.ac.uk; Carl.Percival@manchester.ac.uk OI percival, carl/0000-0003-2525-160X FU Natural Environment Research Council, U.K.; Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Sciences, U.S. Department of Energy; National Nuclear Security Administration [DE-AC04-94-AL85000]; Institute for Advanced Studies of the University of Bristol FX This work was supported by the Natural Environment Research Council, U.K. (D.E.S., C.J.P.) and by the Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Sciences, U.S. Department of Energy (C.A.T.). Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. C.A.T. thanks the Institute for Advanced Studies of the University of Bristol for the award of a Benjamin Meaker Visiting Professorship during part of this work. We thank Dr Torsten Berndt (Leipzig Institute for Tropospheric Research) for providing the original data from ref. 58. NR 110 TC 67 Z9 68 U1 12 U2 139 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 5 BP 1704 EP 1718 DI 10.1039/c3cp52842a PG 15 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 282MK UT WOS:000329175700001 PM 24096945 ER PT J AU Huang, J Blakemore, JD Fazi, D Kokhan, O Schley, ND Crabtree, RH Brudvig, GW Tiede, DM AF Huang, Jier Blakemore, James D. Fazi, Diego Kokhan, Oleksandr Schley, Nathan D. Crabtree, Robert H. Brudvig, Gary W. Tiede, David M. TI Domain structure for an amorphous iridium-oxide water-oxidation catalyst characterized by X-ray pair distribution function analysis SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID OXYGEN-EVOLVING CATALYST; ATOMIC-SCALE STRUCTURE; PHOTOSYSTEM-II; ARTIFICIAL PHOTOSYNTHESIS; COMPLEXES; COBALT; INTERMEDIATE; DIFFRACTION; ACTIVATION; MECHANISMS AB The domain structure of an amorphous, "blue layer'' iridium-oxide water-oxidation catalyst film (BL) electrodeposited from the soluble precursor complex, [Cp*Ir(H2O)(3)]SO4, was characterized by X-ray pair distribution function (PDF) analysis. The results show that the experimental PDF can be fit remarkably well using a single Ir5O22 cluster extracted from the rutile lattice. The model includes distortions that indicate the presence of Ir(mu-O)(3)Ir or distorted Ir(mu-O)(2)Ir substructures, and hence deviations from a rutile structure. The five Ir atom cluster is suggested to represent the population-averaged distribution of metal-oxo clusters in the film. BL is found to be distinguished from other amorphous film water-oxidation catalysts because of the remarkably small domain size and homogeneity. As such, the blue layer catalyst provides a model for investigating ligand-determined metal-oxide cluster assembly and catalyst mechanism. C1 [Huang, Jier; Fazi, Diego; Kokhan, Oleksandr; Tiede, David M.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Blakemore, James D.; Schley, Nathan D.; Crabtree, Robert H.; Brudvig, Gary W.] Yale Univ, Dept Chem, New Haven, CT 06520 USA. RP Crabtree, RH (reprint author), Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06520 USA. EM Robert.crabtree@yale.edu; gary.brudvig@yale.edu; tiede@anl.gov OI Kokhan, Oleksandr/0000-0001-9867-8044; Schley, Nathan/0000-0002-1539-6031 FU Argonne-Northwestern Solar Energy Research (ANSER) Center; U.S. Department of Energy [DE-AC02-06CH11357]; Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC0206CH11357] FX This work was supported as part of the Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy. Further funding is from Office of Basic Energy Sciences of the U.S. Department of Energy through Contract No. DE-AC0206CH11357. This work benefited from the use of beamline 11-ID-B of the Advanced Photon Source, a US DOE Office of Science User Facility, supported under US DOE Contract No. DE-AC02-06CH11357. The authors acknowledge numerous and helpful discussions with Dr Peter Chupas and Dr Karena Chapman (ANL, APS) and Dr Karen Mulfort (ANL, CSE). NR 60 TC 13 Z9 13 U1 3 U2 40 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 5 BP 1814 EP 1819 DI 10.1039/c3cp54878c PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 282MK UT WOS:000329175700007 PM 24336574 ER PT J AU Liu, HJ Dai, S Jiang, DE AF Liu, Hongjun Dai, Sheng Jiang, De-en TI Structure and dynamics of CO2 and N-2 in a tetracyanoborate based ionic liquid SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID MOLECULAR-DYNAMICS; FORCE-FIELD; CARBON-DIOXIDE; TEMPERATURE; SOLUBILITY; CAPTURE; ANION; SIMULATIONS; DIFFUSION; ABSORPTION AB To gain insight into the transport behavior of gas molecules such as CO2 versus N-2 through ionic liquid membranes, we performed molecular dynamics simulations to investigate the structure and dynamics of CO2 and N-2 gases in a tetracyanoborate based ionic liquid recently shown to exhibit high CO2/N-2 permselectivity. We found that upon addition of CO2 or N-2 the liquid structure does not change. CO2 or N-2 molecules occupy the voids between ions and their local environments are found to be similar. Gas diffusivity is about one order of magnitude greater than that of the cation or anion. Dissolved N-2 diffuses slightly faster than CO2. We hence conclude that the high permeability selectivity of CO2 versus N-2 observed experimentally is mainly due to the disparity in gas solubility. In other words, the much higher solubility of CO2 in tetracyanoborate-based ionic liquids such as 1- ethyl- 3- methylimidazolium tetracyanoborate [emimB(CN) 4] leads to their high CO2 permeability. Based on the experimental solubility and the simulated diffusivity, we obtained a permeability of 2830 barrer for CO2 in emimB( CN) 4 at 300 K, in good agreement with the experimental value of 2040 barrer. C1 [Liu, Hongjun; Dai, Sheng; Jiang, De-en] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37966 USA. RP Jiang, DE (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM jiangd@ornl.gov RI Jiang, De-en/D-9529-2011; Liu, Hongjun /A-2100-2012; Dai, Sheng/K-8411-2015 OI Jiang, De-en/0000-0001-5167-0731; Liu, Hongjun /0000-0003-3326-2640; Dai, Sheng/0000-0002-8046-3931 FU Division of Chemical Sciences, Geosciences, and Biosciences; U. S. Department of Energy; National Energy Research Scientific Computing Center (NERSC); U. S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U. S. Department of Energy. This research used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 35 TC 8 Z9 8 U1 4 U2 59 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 5 BP 1909 EP 1913 DI 10.1039/c3cp54326a PG 5 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 282MK UT WOS:000329175700019 PM 24336888 ER PT J AU Bliznyuk, V Galabura, Y Burtovyy, R Karagani, P Lavrik, N Luzinov, I AF Bliznyuk, Valery Galabura, Yuriy Burtovyy, Ruslan Karagani, Pranay Lavrik, Nickolay Luzinov, Igor TI Electrical conductivity of insulating polymer nanoscale layers: environmental effects SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID GLYCOL) GRAFTED LAYERS; THIN-FILM TRANSISTORS; CHARGE-TRANSPORT; SURFACE-MORPHOLOGY; MOLECULAR SWITCHES; IONIC-CONDUCTIVITY; BRUSHES; COMMUNICATION; NANOPARTICLES; TEMPERATURE AB As electronic devices are scaled down to submicron sizes, it has become critical to obtain uniform and robust insulating nanoscale polymer films. For that reason, we address the electrical properties of grafted polymer layers made of poly(glycidyl methacrylate), polyacrylic acid, poly(2-vinylpyridine), and polystyrene with thicknesses of 10-20 nm. It was found that layers insulating under normal ambient conditions can display a significant increase in conductivity as the environment changes. Namely, we demonstrated that the in-plane electrical conductivity of the polymer grafted layers can be changed by at least two orders of magnitude upon exposure to water or organic solvent vapors. Conductive properties of all polymer grafted films under study could also be significantly enhanced with an increase in temperature. The observed phenomenon makes possible the chemical design of polymer nanoscale layers with reduced or enhanced sensitivity to the anticipated change in environmental conditions. Finally, we demonstrated that the observed effects could be used in a micron-sized conductometric transducing scheme for the detection of volatile organic solvents. C1 [Bliznyuk, Valery; Galabura, Yuriy; Burtovyy, Ruslan; Luzinov, Igor] Clemson Univ, Dept Mat Sci & Engn, Clemson, SC 29634 USA. [Karagani, Pranay] Western Michigan Univ, Coll Engn & Appl Sci, Kalamazoo, MI 49008 USA. [Lavrik, Nickolay] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Bliznyuk, V (reprint author), Clemson Univ, Dept Mat Sci & Engn, Clemson, SC 29634 USA. EM vblizny@clemson.edu; luzinov@clemson.edu RI Lavrik, Nickolay/B-5268-2011 OI Lavrik, Nickolay/0000-0002-9543-5634 FU Scientific User Facilities Division, U. S. Department of Energy; National Science Foundation [DMR-1107786, CMMI-0825773] FX A portion of this research was conducted at the Center for Nanophase Materials Sciences (CNMS), which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, U. S. Department of Energy. The research presented has been supported by the National Science Foundation grants DMR-1107786 and CMMI-0825773. The authors thank Mr James Giammarco, Clemson University, for solubility parameter estimation. NR 41 TC 6 Z9 6 U1 1 U2 27 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 5 BP 1977 EP 1986 DI 10.1039/c3cp54020k PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 282MK UT WOS:000329175700026 PM 24336834 ER PT J AU Peng, R Lin, CK Baltrusaitis, J Wu, CM Dimitrijevic, NM Rajh, T May, S Koodali, RT AF Peng, Rui Lin, Cuikun Baltrusaitis, Jonas Wu, Chia-Ming Dimitrijevic, Nada M. Rajh, Tijana May, Stanley Koodali, Ranjit T. TI Insight into band positions and inter-particle electron transfer dynamics between CdS nanoclusters and spatially isolated TiO2 dispersed in cubic MCM-48 mesoporous materials: a highly efficient system for photocatalytic hydrogen evolution under visible light illumination SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID SEMICONDUCTOR NANOCLUSTERS; FACILE SYNTHESIS; WATER; NANOPARTICLES; TITANIUM; DRIVEN; TI-MCM-41; CATALYSTS; PHOTOCHEMISTRY; SILICA AB CdS incorporated Si-MCM-48 and Ti-MCM-48 cubic phased mesoporous photocatalysts were prepared by a two-step modification synthetic approach under relatively mild conditions. A highly efficient (24.8%, apparent quantum yield (AQY)) photocatalyst for visible light (lambda > 400 nm) enabled solar hydrogen evolution can be realized by assembling CdS with Ti-MCM-48 cubic mesoporous materials in the absence of a noble metal co-catalyst. The photocatalytic mechanism was thoroughly investigated and demonstrated by conducting a wealth of characterization techniques such as powder X-ray diffraction (XRD), nitrogen adsorption isotherm, transmission electron microscopy (TEM), UV-visible diffuse reflectance spectroscopy (DRS), X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UVPS), atomic absorption spectroscopy (AAS), photoluminescence (PL) spectroscopy, time-resolved fluorescence emission decay, and electron paramagnetic resonance (EPR) spectroscopy studies. This work is the first to unambiguously identify the band positions of both CdS and TiO2 encapsulated in porous materials. The photocatalytic activity of the CdS incorporated Ti-MCM-48 mesoporous photocatalysts was found to be dependent on the content of both CdS and TiO2. A correlation between the electron injection efficiency and the photocatalytic activity was established as well in the CdS incorporated Ti-MCM-48 mesoporous photocatalysts. C1 [Peng, Rui; Lin, Cuikun; Wu, Chia-Ming; May, Stanley; Koodali, Ranjit T.] Univ S Dakota, Dept Chem, Vermillion, SD 57069 USA. [Baltrusaitis, Jonas] Univ Twente, Photocatalyt Synthet Grp, NL-7500 AE Enschede, Netherlands. [Dimitrijevic, Nada M.; Rajh, Tijana] Argonne Natl Lab, Argonne, IL 60439 USA. [Dimitrijevic, Nada M.; Rajh, Tijana] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Koodali, RT (reprint author), Univ S Dakota, Dept Chem, Vermillion, SD 57069 USA. EM Ranjit.Koodali@usd.edu RI Koodali, Ranjit/E-5595-2011; Peng, Rui/J-3781-2016 OI Koodali, Ranjit/0000-0002-2790-3053; Peng, Rui/0000-0002-1686-9574 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Thanks are due to NSF-CHE-0722632, NSF-EPS-0903804, DE-EE0000270, and SD NASA-EPSCOR NNX12AB17G. Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We are thankful to Dr Phil Ahrenkiel at South Dakota School of Mines and Technology for assistance with TEM studies. NR 53 TC 8 Z9 8 U1 1 U2 71 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2014 VL 16 IS 5 BP 2048 EP 2061 DI 10.1039/c3cp52801d PG 14 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 282MK UT WOS:000329175700032 PM 24343278 ER PT J AU Yu, XH Prakash, RR Sweet, M Shanklin, J AF Yu, Xiao-Hong Prakash, Richa Rawat Sweet, Marie Shanklin, John TI Coexpressing Escherichia coli Cyclopropane Synthase with Sterculia foetida Lysophosphatidic Acid Acyltransferase Enhances Cyclopropane Fatty Acid Accumulation SO PLANT PHYSIOLOGY LA English DT Article ID SEED-OIL; CARRIER PROTEIN; DIACYLGLYCEROL ACYLTRANSFERASE; TRIACYLGLYCEROL SYNTHESIS; MICROSOMAL PREPARATIONS; TRANSGENIC ARABIDOPSIS; BRASSICA-NAPUS; RAT-LIVER; PLANTS; BIOSYNTHESIS AB Cyclopropane fatty acids (CPAs) are desirable as renewable chemical feedstocks for the production of paints, plastics, and lubricants. Toward our goal of creating a CPA-accumulating crop, we expressed nine higher plant cyclopropane synthase (CPS) enzymes in the seeds of fad2fae1 Arabidopsis (Arabidopsis thaliana) and observed accumulation of less than 1% CPA. Surprisingly, expression of the Escherichia coli CPS gene resulted in the accumulation of up to 9.1% CPA in the seed. Coexpression of a Sterculia foetida lysophosphatidic acid acyltransferase (SfLPAT) increases CPA accumulation up to 35% in individual T1 seeds. However, seeds with more than 9% CPA exhibit wrinkled seed morphology and reduced size and oil accumulation. Seeds with more than 11% CPA exhibit strongly decreased seed germination and establishment, and no seeds with CPA more than 15% germinated. That previous reports suggest that plant CPS prefers the stereospecific numbering (sn)-1 position whereas E. coli CPS acts on sn-2 of phospholipids prompted us to investigate the preferred positions of CPS on phosphatidylcholine (PC) and triacylglycerol. Unexpectedly, in planta, E. coli CPS acts primarily on the sn-1 position of PC; coexpression of SfLPAT results in the incorporation of CPA at the sn-2 position of lysophosphatidic acid. This enables a cycle that enriches CPA at both sn-1 and sn-2 positions of PC and results in increased accumulation of CPA. These data provide proof of principle that CPA can accumulate to high levels in transgenic seeds and sets the stage for the identification of factors that will facilitate the movement of CPA from PC into triacylglycerol to produce viable seeds with additional CPA accumulation. C1 [Yu, Xiao-Hong; Prakash, Richa Rawat] SUNY Stony Brook, Dept Biochem & Cell Biol, Stony Brook, NY 11794 USA. [Sweet, Marie; Shanklin, John] Brookhaven Natl Lab, Biosci Dept, Upton, NY 11973 USA. RP Shanklin, J (reprint author), Brookhaven Natl Lab, Biosci Dept, Upton, NY 11973 USA. EM shanklin@bnl.gov FU U.S. Department of Energy (Office of Basic Energy Sciences); U.S. Department of Energy; National Science Foundation [DBI 0701919] FX This work was supported by the U.S. Department of Energy (Office of Basic Energy Sciences funding to J.S. and 2010 and 2011 Science Undergraduate Laboratory Internship program funding to M. S.) and by the National Science Foundation (grant no. DBI 0701919 to X.-H.Y. and R.R.P.). NR 52 TC 7 Z9 7 U1 2 U2 21 PU AMER SOC PLANT BIOLOGISTS PI ROCKVILLE PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA SN 0032-0889 EI 1532-2548 J9 PLANT PHYSIOL JI Plant Physiol. PD JAN PY 2014 VL 164 IS 1 BP 455 EP 465 DI 10.1104/pp.113.230953 PG 11 WC Plant Sciences SC Plant Sciences GA 286EA UT WOS:000329447400035 PM 24204024 ER PT J AU Brown, D AF Brown, Daryl TI A Novel Solar-Fossil Hybrid Power Plant SO POWER LA English DT News Item C1 Pacific NW Natl Lab, Richland, WA 99352 USA. RP Brown, D (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM daryl.brown@pnnl.gov NR 0 TC 0 Z9 0 U1 0 U2 1 PU TRADEFAIR GROUP PI HOUSTON PA 11000 RICHMOND, STE 500, HOUSTON, TX 77042 USA SN 0032-5929 EI 1936-7791 J9 POWER JI Power PD JAN PY 2014 VL 158 IS 1 BP 12 EP 14 PG 3 WC Energy & Fuels SC Energy & Fuels GA 286MC UT WOS:000329472400006 ER PT S AU Studier, FW AF Studier, F. William BE Chen, YW TI Stable Expression Clones and Auto-Induction for Protein Production in E-coli SO STRUCTURAL GENOMICS: GENERAL APPLICATIONS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE Auto-induction; T7 expression system; Stable inducible cultures; Protein production; Protein labeling ID RNA-POLYMERASE; GALACTOSE; STRAINS; INDUCER; SYSTEM; GENES AB Inducible production of proteins from cloned genes in E. coli is widely used, economical, and effective. However, common practices can result in unintended induction, inadvertently generating cultures that give poor or variable yields in protein production. Recipes are provided for (1) defined culture media in which expression strains grow to saturation without induction, thereby ensuring stable frozen stocks and seed cultures with high fractions of fully inducible cells, and (2) defined or complex media that maintain the same high fraction of inducible cells until auto-induction in late log phase to produce fully induced high-density cultures at saturation. Simply inoculating a suitable auto-inducing medium from such a seed culture and growing to saturation generally produces much higher levels of target protein per volume of culture than monitoring culture growth and adding IPTG or other inducer at the appropriate cell density. Many strains may be conveniently screened in parallel, and burdensome inoculation with fresh colonies, sometimes employed in hopes of assuring high yields, is entirely unnecessary. These media were developed for the T7 expression system using pET vectors in BL21(DE3) but are suitable or adaptable for other inducible expression systems in E. coli and for labeling proteins with selenomethionine for X-ray crystallography or with stable isotopes for NMR. C1 Brookhaven Natl Lab, Dept Biosci, Upton, NY 11973 USA. RP Studier, FW (reprint author), Brookhaven Natl Lab, Dept Biosci, Upton, NY 11973 USA. NR 9 TC 25 Z9 26 U1 3 U2 29 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-62703-691-7; 978-1-62703-690-0 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2014 VL 1091 BP 17 EP 32 DI 10.1007/978-1-62703-691-7_2 D2 10.1007/978-1-62703-691-7 PG 16 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Genetics & Heredity SC Biochemistry & Molecular Biology; Genetics & Heredity GA BJJ06 UT WOS:000328383200003 PM 24203322 ER PT S AU Sawaya, MR AF Sawaya, Michael R. BE Chen, YW TI Methods to Refine Macromolecular Structures in Cases of Severe Diffraction Anisotropy SO STRUCTURAL GENOMICS: GENERAL APPLICATIONS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE Diffraction anisotropy; Crystallographic refinement AB Diffraction anisotropy is characterized by variation in diffraction quality with reciprocal lattice direction. In the example presented here, diffraction extended to 2.1 angstrom resolution along a* and c* directions but only to 3.0 angstrom along the b* direction. Severe anisotropy such as this is often associated with lack of detail in electron density maps, stalled model improvement, and poor refinement statistics. Published methods for overcoming these difficulties have been combined and implemented in the diffraction anisotropy server. Specifically, the server offers information to diagnose the degree of anisotropy, and then applies ellipsoidal resolution boundaries, anisotropic scaling, and B-factor sharpening to the data set to compensate for the deleterious effects of diffraction anisotropy. Here, I offer advice on implementing these methods to facilitate refinement of macromolecular structures in cases of severely anisotropic data. C1 Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. RP Sawaya, MR (reprint author), Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. OI Sawaya, Michael/0000-0003-0874-9043 NR 10 TC 4 Z9 4 U1 0 U2 1 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-62703-691-7; 978-1-62703-690-0 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2014 VL 1091 BP 205 EP 214 DI 10.1007/978-1-62703-691-7_15 D2 10.1007/978-1-62703-691-7 PG 10 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Genetics & Heredity SC Biochemistry & Molecular Biology; Genetics & Heredity GA BJJ06 UT WOS:000328383200016 PM 24203335 ER PT S AU Dyer, KN Hammel, M Rambo, RP Tsutakawa, SE Rodic, I Classen, S Tainer, JA Hura, GL AF Dyer, Kevin N. Hammel, Michal Rambo, Robert P. Tsutakawa, Susan E. Rodic, Ivan Classen, Scott Tainer, John A. Hura, Greg L. BE Chen, YW TI High-Throughput SAXS for the Characterization of Biomolecules in Solution: A Practical Approach SO STRUCTURAL GENOMICS: GENERAL APPLICATIONS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE High-throughput; SAXS; Conformation; Structure; Structural genomics; Macromolecules ID X-RAY-SCATTERING; SMALL-ANGLE SCATTERING; STRUCTURAL-ANALYSES; FLEXIBLE PROTEINS; MECHANISM; CRYSTALLOGRAPHY; CONFORMATIONS; ACQUISITION; COMPUTATION; RESOLUTION AB The recent innovation of collecting X-ray scattering from solutions containing purified macromolecules in high-throughput has yet to be truly exploited by the biological community. Yet, this capability is becoming critical given that the growth of sequence and genomics data is significantly outpacing structural biology results. Given the huge mismatch in information growth rates between sequence and structural methods, their combined high-throughput and high success rate make high-throughput small angle X-ray scattering (HT-SAXS) analyses increasingly valuable. HT-SAXS connects sequence as well as NMR and crystallographic results to biological outcomes by defining the flexible and dynamic complexes controlling cell biology. Commonly falling under the umbrella of bio-SAXS, HT-SAXS data collection pipelines have or are being developed at most synchrotrons. How investigators practically get their biomolecules of interest into these pipelines, balance sample requirements and manage HT-SAXS data output format varies from facility to facility. While these features are unlikely to be standardized across synchrotron beamlines, a detailed description of HT-SAXS issues for one pipeline provides investigators with a practical guide to the general procedures they will encounter. One of the longest running and generally accessible HT-SAXS endstations is the SIBYLS beamline at the Advanced Light Source in Berkeley CA. Here we describe the current state of the SIBYLS HT-SAXS pipeline, what is necessary for investigators to integrate into it, the output format and a summary of results from 2 years of operation. Assessment of accumulated data informs issues of concentration, background, buffers, sample handling, sample shipping, homogeneity requirements, error sources, aggregation, radiation sensitivity, interpretation, and flags for concern. By quantitatively examining success and failures as a function of sample and data characteristics, we define practical concerns, considerations, and concepts for optimally applying HT-SAXS techniques to biological samples. C1 [Dyer, Kevin N.; Hammel, Michal; Rodic, Ivan; Classen, Scott; Hura, Greg L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Physcial Biosci Div, Berkeley, CA 94720 USA. [Rambo, Robert P.; Tsutakawa, Susan E.; Tainer, John A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Dyer, KN (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Physcial Biosci Div, Berkeley, CA 94720 USA. FU NIGMS NIH HHS [GM105404, R01 GM105404] NR 36 TC 27 Z9 27 U1 1 U2 16 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-62703-691-7; 978-1-62703-690-0 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2014 VL 1091 BP 245 EP 258 DI 10.1007/978-1-62703-691-7_18 D2 10.1007/978-1-62703-691-7 PG 14 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Genetics & Heredity SC Biochemistry & Molecular Biology; Genetics & Heredity GA BJJ06 UT WOS:000328383200019 PM 24203338 ER PT S AU Domagalski, MJ Zheng, HP Zimmerman, MD Dauter, Z Wlodawer, A Minor, W AF Domagalski, Marcin J. Zheng, Heping Zimmerman, Matthew D. Dauter, Zbigniew Wlodawer, Alexander Minor, Wladek BE Chen, YW TI The Quality and Validation of Structures from Structural Genomics SO STRUCTURAL GENOMICS: GENERAL APPLICATIONS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE Structure quality; Structure validation; Drug discovery; Data mining; Structural genomics ID PROTEIN DATA-BANK; CRYSTAL-STRUCTURES; WATER-MOLECULES; STRUCTURE REFINEMENT; DENSITY MODIFICATION; MODEL; CRYSTALLOGRAPHY; REPLACEMENT; DIFFRACTION; RESOLUTION AB Quality control of three-dimensional structures of macromolecules is a critical step to ensure the integrity of structural biology data, especially those produced by structural genomics centers. Whereas the Protein Data Bank (PDB) has proven to be a remarkable success overall, the inconsistent quality of structures reveals a lack of universal standards for structure/deposit validation. Here, we review the state-of-the-art methods used in macromolecular structure validation, focusing on validation of structures determined by X-ray crystallography. We describe some general protocols used in the rebuilding and re-refinement of problematic structural models. We also briefly discuss some frontier areas of structure validation, including refinement of protein-ligand complexes, automation of structure redetermination, and the use of NMR structures and computational models to solve X-ray crystal structures by molecular replacement. C1 [Domagalski, Marcin J.; Zheng, Heping; Zimmerman, Matthew D.; Minor, Wladek] Univ Virginia, Dept Mol Physiol & Biol Phys, Charlottesville, VA 22903 USA. [Dauter, Zbigniew] NCI, Synchrotron Radiat Res Sect, Argonne Natl Lab, Argonne, IL USA. [Wlodawer, Alexander] NCI, Prot Struct Sect, Macromol Crystallog Lab, Frederick, MD 21701 USA. RP Domagalski, MJ (reprint author), Univ Virginia, Dept Mol Physiol & Biol Phys, Charlottesville, VA 22903 USA. RI Minor, Wladek/F-3096-2014; Zimmerman, Matthew/N-9489-2013; OI Zimmerman, Matthew/0000-0002-6274-9493; Minor, Wladek/0000-0001-7075-7090 FU Intramural NIH HHS; NCI NIH HHS [P30 CA044579]; NIAID NIH HHS [HHSN272201200026C]; NIGMS NIH HHS [R01 GM053163, U54 GM094585, U54 GM094662]; PHS HHS [HHSN272201200026C] NR 42 TC 6 Z9 6 U1 0 U2 2 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-62703-691-7; 978-1-62703-690-0 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2014 VL 1091 BP 297 EP 314 DI 10.1007/978-1-62703-691-7_21 D2 10.1007/978-1-62703-691-7 PG 18 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Genetics & Heredity SC Biochemistry & Molecular Biology; Genetics & Heredity GA BJJ06 UT WOS:000328383200022 PM 24203341 ER PT J AU Jackson, JD AF Jackson, J. D. TI ON THE DISCOVERY OF THE CLASSICAL EQUATIONS FOR SPIN MOTION IN ELECTROMAGNETIC FIELD RESPONSE SO AMERICAN JOURNAL OF PHYSICS LA English DT Letter C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Jackson, JD (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. NR 0 TC 0 Z9 0 U1 0 U2 1 PU AMER ASSOC PHYSICS TEACHERS AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0002-9505 EI 1943-2909 J9 AM J PHYS JI Am. J. Phys. PD JAN PY 2014 VL 82 IS 1 BP 7 EP 7 DI 10.1119/1.4821639 PG 1 WC Education, Scientific Disciplines; Physics, Multidisciplinary SC Education & Educational Research; Physics GA 280RT UT WOS:000329049200004 ER PT J AU Xu, SH Yoon, HJ Tourassi, G AF Xu, Songhua Yoon, Hong-Jun Tourassi, Georgia TI A user-oriented web crawler for selectively acquiring online content in e-health research SO BIOINFORMATICS LA English DT Article AB Motivation: Life stories of diseased and healthy individuals are abundantly available on the Internet. Collecting and mining such online content can offer many valuable insights into patients' physical and emotional states throughout the pre-diagnosis, diagnosis, treatment and post-treatment stages of the disease compared with those of healthy subjects. However, such content is widely dispersed across the web. Using traditional query-based search engines to manually collect relevant materials is rather labor intensive and often incomplete due to resource constraints in terms of human query composition and result parsing efforts. The alternative option, blindly crawling the whole web, has proven inefficient and unaffordable for e-health researchers. Results: We propose a user-oriented web crawler that adaptively acquires user-desired content on the Internet to meet the specific online data source acquisition needs of e-health researchers. Experimental results on two cancer-related case studies show that the new crawler can substantially accelerate the acquisition of highly relevant online content compared with the existing state-of-the-art adaptive web crawling technology. For the breast cancer case study using the full training set, the new method achieves a cumulative precision between 74.7 and 79.4% after 5 h of execution till the end of the 20-h long crawling session as compared with the cumulative precision between 32.8 and 37.0% using the peer method for the same time period. For the lung cancer case study using the full training set, the new method achieves a cumulative precision between 56.7 and 61.2% after 5 h of execution till the end of the 20-h long crawling session as compared with the cumulative precision between 29.3 and 32.4% using the peer method. Using the reduced training set in the breast cancer case study, the cumulative precision of our method is between 44.6 and 54.9%, whereas the cumulative precision of the peer method is between 24.3 and 26.3%; for the lung cancer case study using the reduced training set, the cumulative precisions of our method and the peer method are, respectively, between 35.7 and 46.7% versus between 24.1 and 29.6%. These numbers clearly show a consistently superior accuracy of our method in discovering and acquiring user-desired online content for e-health research. C1 [Xu, Songhua; Yoon, Hong-Jun; Tourassi, Georgia] Oak Ridge Natl Lab, Hlth Data Sci Inst, Biomed Sci & Engn Ctr, Oak Ridge, TN 37830 USA. RP Xu, SH (reprint author), Oak Ridge Natl Lab, Hlth Data Sci Inst, Biomed Sci & Engn Ctr, 1 Bethel Valley Rd, Oak Ridge, TN 37830 USA. EM xus1@ornl.gov OI Tourassi, Georgia/0000-0002-9418-9638 FU National Cancer Institute [1R01CA170508-01] FX National Cancer Institute (1R01CA170508-01). NR 29 TC 5 Z9 5 U1 2 U2 17 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1367-4803 EI 1460-2059 J9 BIOINFORMATICS JI Bioinformatics PD JAN 1 PY 2014 VL 30 IS 1 BP 104 EP 114 DI 10.1093/bioinformatics/btt571 PG 11 WC Biochemical Research Methods; Biotechnology & Applied Microbiology; Computer Science, Interdisciplinary Applications; Mathematical & Computational Biology; Statistics & Probability SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Computer Science; Mathematical & Computational Biology; Mathematics GA 280VU UT WOS:000329059700013 PM 24078710 ER PT J AU Lense, S Dutta, A Roberts, JAS Shaw, WJ AF Lense, Sheri Dutta, Arnab Roberts, John A. S. Shaw, Wendy J. TI A proton channel allows a hydrogen oxidation catalyst to operate at a moderate overpotential with water acting as a base SO CHEMICAL COMMUNICATIONS LA English DT Article ID CLOSTRIDIUM-PASTEURIANUM; PENDANT AMINES AB We report the incorporation of a simple enzyme-inspired proton channel onto a hydrogen oxidation catalyst. This modification facilitates proton transfer and lowers the overpotential for oxidation of H-2 by 300 mV when using water as a base. C1 [Lense, Sheri; Dutta, Arnab; Roberts, John A. S.; Shaw, Wendy J.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Shaw, WJ (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM wendy.shaw@pnnl.gov FU US Department of Energy, Early Career Research Program, Basic Energy Sciences, Chemical Sciences, Geosciences & Biosciences Division; Center for Molecular Electrocatalysis, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Basic Energy Sciences FX This work was supported by the US Department of Energy, Early Career Research Program, Basic Energy Sciences, Chemical Sciences, Geosciences & Biosciences Division (AD, SL and WJS) and by the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (JASR). Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. NR 16 TC 15 Z9 15 U1 3 U2 25 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 7 BP 792 EP 795 DI 10.1039/c3cc46829a PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 278IW UT WOS:000328884500007 PM 24292336 ER PT J AU Kalaji, A Soderholm, L AF Kalaji, A. Soderholm, L. TI A novel nonanuclear hafnium oxide-hydroxide-sulphate cluster crystallised from aqueous solution SO CHEMICAL COMMUNICATIONS LA English DT Article ID BISMUTH-OXO CLUSTERS; STRUCTURAL-CHARACTERIZATION; ZIRCONIUM SULFATE; HEXANUCLEAR; COMPLEXES AB Single crystals of (NH4)(14)[Hf9O8(OH)(6)(SO4)(14)]center dot nH(2)O (1) were obtained by heating a sealed aqueous solution of HfOCl2 center dot 8H(2)O, (NH4)(2)SO4 and H2SO4 at 80 degrees C for 10 days. The discrete [Hf9O8(OH)(6)(SO4)(14)](14-) anionic clusters have no inter-cluster connectivity. This rare nonameric architecture has only been observed previously in two Bi3+ oxo clusters. C1 [Kalaji, A.; Soderholm, L.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Soderholm, L (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ls@anl.gov NR 39 TC 9 Z9 9 U1 3 U2 23 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 8 BP 997 EP 999 DI 10.1039/c3cc48167k PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 278JU UT WOS:000328887400025 PM 24306147 ER PT J AU Nassirinia, N Amani, S Teat, SJ Roubeau, O Gamez, P AF Nassirinia, Nassim Amani, Saeid Teat, Simon J. Roubeau, Olivier Gamez, Patrick TI Enhancement of spin-crossover cooperativity mediated by lone pair-pi interactions and halogen bonding SO CHEMICAL COMMUNICATIONS LA English DT Article ID SUBSTITUTED-TRIAZINE LIGANDS; VARIABLE-TEMPERATURE; MOLECULAR MATERIALS; TRANSITION; COMPLEXES; POLYMERS; BEHAVIOR; SERIES AB Rational ligand design has allowed the generation of a highly cooperative spin-transition iron(II) complex, an unprecedented result in the family of (2,2'-dipyridylamino/s-triazine)-based SCO materials. C1 [Nassirinia, Nassim; Gamez, Patrick] Univ Barcelona, QBI, Dept Quim Inorgan, E-08028 Barcelona, Spain. [Nassirinia, Nassim; Amani, Saeid] Arak Univ, Fac Sci, Dept Chem, Arak 3815688349, Iran. [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, ALS, Berkeley, CA 94720 USA. [Roubeau, Olivier] CSIC, ICMA, E-50009 Zaragoza, Spain. [Roubeau, Olivier] Univ Zaragoza, E-50009 Zaragoza, Spain. [Gamez, Patrick] ICREA, Barcelona 08010, Spain. RP Roubeau, O (reprint author), CSIC, ICMA, Plaza San Francisco S-N, E-50009 Zaragoza, Spain. EM roubeau@unizar.es; patrick.gamez@qi.ub.es RI Gamez, Patrick/B-3610-2012; Roubeau, Olivier/A-6839-2010 OI Gamez, Patrick/0000-0003-2602-9525; Roubeau, Olivier/0000-0003-2095-5843 FU Ministerio de Economia y Competitividad of Spain [CTQ2011-27929-C02-01, MAT2011-24284]; Office of Science, Office of Basic Energy Sciences of the U. S. Department of Energy [DE-AC02-05CH11231] FX Support by the Ministerio de Economia y Competitividad of Spain (Projects CTQ2011-27929-C02-01 and MAT2011-24284) is thanked. ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences of the U. S. Department of Energy under contract no. DE-AC02-05CH11231. NR 24 TC 18 Z9 18 U1 0 U2 23 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2014 VL 50 IS 8 BP 1003 EP 1005 DI 10.1039/c3cc48334g PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 278JU UT WOS:000328887400027 PM 24306201 ER PT J AU Chappell, MA Seiter, JM Bednar, AJ Price, CL Averett, D Lafferty, B Tappero, R Stanley, JS Kennedy, AJ Steevens, JA Zhou, PH Morikawa, E Merchan, G Roy, A AF Chappell, Mark A. Seiter, Jennifer M. Bednar, Anthony J. Price, Cynthia L. Averett, Daniel Lafferty, Brandon Tappero, Ryan Stanley, Jacob S. Kennedy, Alan J. Steevens, Jeffery A. Zhou, Pingheng Morikawa, Eizi Merchan, Gregory Roy, Amitava TI Stability of solid-phase selenium species in fly ash after prolonged submersion in a natural river system SO CHEMOSPHERE LA English DT Article DE Fly ash; Selenium; XANES ID RAY-ABSORPTION SPECTROSCOPY; SPECIATION; METALS; SELENATE; SULFUR; SOIL; OXIDATION; IFEFFIT; PLANTS AB Selenium (Se) chemistry can be very complex in the natural environment, exhibiting different valence states (-2, 0, +4, +6) representing multiple inorganic, methylated, or complexed forms. Since redox associated shifts among most of known Se species can occur at environmentally relevant conditions, it is important to identify these species in order to assess their potential toxicity to organisms. In June of 2009, researchers from the US Army Engineer Research & Development Center (ERDC) conducted investigations of the fly ash spilled 6 months previously into the Emory River at the TVA Kingston Fossil Plant, TN. Ash samples were collected on site from both the original ash pile (that did not move during the levee failure), from the spill zone (including the Emory River), and from the ash recovery ditch CARD) containing ash removed during dredging cleanup operations. The purpose of this work was to determine the state of Se in the spilled fly ash and to assess its potential for transformation and resultant chemical stability from its prolonged submersion in the river and subsequent dredging. Sequential chemical extractions suggested that the river environment shifted Se distribution toward organic/sulfide species. Speciation studies by bulk XANES analysis on fly ash samples showed that a substantial portion of the Se in the original ash pile had transformed from inorganic selenite to a mixture of Se sulfide and reduced (organo)selenium (Se(-II)) species over the 6-month period. mu-XRF mapping data showed that significant trends in the co-location of Se domains with sulfur and ash heavy metals. Ten-d extended elutriate tests (EETs) that were bubbled continuously with atmospheric air to simulate worst-case oxidizing conditions during dredging showed no discernible change in the speciation of fly ash selenium. The enhanced stability of the organo- and sulfide-selenium species coincided with the mixture of the ash material with humic materials in the river, corresponding with notable shifts in the ash carbon- and nitrogen-functionality. Published by Elsevier Ltd. C1 [Chappell, Mark A.; Seiter, Jennifer M.; Bednar, Anthony J.; Price, Cynthia L.; Averett, Daniel; Lafferty, Brandon; Stanley, Jacob S.; Kennedy, Alan J.; Steevens, Jeffery A.] US Army Engineer Res & Dev Ctr, Vicksburg, MS 39180 USA. [Tappero, Ryan] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA. [Zhou, Pingheng; Morikawa, Eizi; Merchan, Gregory; Roy, Amitava] Louisiana State Univ, J Bennett Johnson Sr Ctr Adv Microstruct & Device, Baton Rouge, LA 70806 USA. RP Chappell, MA (reprint author), US Army Engineer Res & Dev Ctr, Vicksburg, MS 39180 USA. EM mark.a.chappell@usace.army.mil FU Tennessee Department of Environment and Conservation [IAG 00076492]; Environmental Quality and Installations Program of the US Army Corps of Engineers; US Army Engineer Research and Development Center; official Department of the Army, Tennessee Valley Authority; Tennessee Department of Environment and Conservation; U.S. Department of Energy (DOE) - Geosciences [DE-FG02-92ER14244]; DOE, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX The use of trade, product, or firm names in this report is for descriptive purposes only and does not imply endorsement by the US Government. The tests described and the resulting data presented herein, unless otherwise noted, were obtained from research conducted under IAG 00076492 for the Tennessee Valley Authority, the Tennessee Department of Environment and Conservation, and the Environmental Quality and Installations Program of the US Army Corps of Engineers by the US Army Engineer Research and Development Center. Permission was granted by the Chief of Engineers to publish this information. The findings of this report are not to be construed as an official Department of the Army, Tennessee Valley Authority, or Tennessee Department of Environment and Conservation position unless so designated by other authorized documents. Portions of this work were performed at Beamline X27A, National Synchrotron Light Source (NSLS), Brookhaven National Laboratory. X27A is supported in part by the U.S. Department of Energy (DOE) - Geosciences (DE-FG02-92ER14244 to The University of Chicago - CARS). Use of the NSLS was supported by the DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. NR 30 TC 2 Z9 2 U1 2 U2 40 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0045-6535 EI 1879-1298 J9 CHEMOSPHERE JI Chemosphere PD JAN PY 2014 VL 95 BP 174 EP 181 DI 10.1016/j.chemosphere.2013.08.061 PG 8 WC Environmental Sciences SC Environmental Sciences & Ecology GA 278DD UT WOS:000328868400024 PM 24095615 ER PT J AU Lanari, P Vidal, O De Andrade, V Dubacq, B Lewin, E Grosch, EG Schwartz, S AF Lanari, Pierre Vidal, Olivier De Andrade, Vincent Dubacq, Benoit Lewin, Eric Grosch, Eugene G. Schwartz, Stephane TI XMapTools: A MATLAB (c)-based program for electron microprobe X-ray image processing and geothermobarometry SO COMPUTERS & GEOSCIENCES LA English DT Article DE XMapTools program; X-ray chemical imaging; Quantitative micro-mapping; PT-maps ID GARNET-CLINOPYROXENE GEOTHERMOMETER; PHASE-EQUILIBRIUM EXPERIMENTS; NATURAL PELITIC ASSEMBLAGES; IN-HORNBLENDE BAROMETER; FE-MG GEOTHERMOMETER; EXPERIMENTAL CALIBRATION; THERMODYNAMIC MODEL; COEXISTING GARNET; SOLID-SOLUTION; HIGH-PRESSURE AB XMapTools is a MATLAB(C)-based graphical user interface program for electron microprobe X-ray image processing, which can be used to estimate the pressure-temperature conditions of crystallization of minerals in metamorphic rocks. This program (available online at http://www.xmaptools.com) provides a method to standardize raw electron microprobe data and includes functions to calculate the oxide weight percent compositions for various minerals. A set of external functions is provided to calculate structural formulae from the standardized analyses as well as to estimate pressure-temperature conditions of crystallization, using empirical and semi-empirical thermobarometers from the literature. Two graphical user interface modules, Chem2D and Triplot3D, are used to plot mineral compositions into binary and ternary diagrams. As an example, the software is used to study a high-pressure Himalayan eclogite sample from the Stak massif in Pakistan. The high-pressure paragenesis consisting of omphacite and garnet has been retrogressed to a symplectitic assemblage of amphibole, plagioclase and clinopyroxene. Mineral compositions corresponding to 165,000 analyses yield estimates for the eclogitic pressure-temperature retrograde path from 25 kbar to 9 kbar. Corresponding pressuretemperature maps were plotted and used to interpret the link between the equilibrium conditions of crystallization and the symplectitic microstructures. This example illustrates the usefulness of XMapTools for studying variations of the chemical composition of minerals and for retrieving information on metamorphic conditions on a microscale, towards computation of continuous pressure-temperature-and relative time path in zoned metamorphic minerals not affected by post-crystallization diffusion. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Lanari, Pierre] Univ Bern, Inst Geol Sci, CH-3012 Bern, Switzerland. [Lanari, Pierre; Vidal, Olivier; Lewin, Eric; Schwartz, Stephane] Univ Grenoble 1, CNRS, ISTerre, F-38041 Grenoble, France. [De Andrade, Vincent] Brookhaven Natl Lab, NSLS 2, SRX Beamline, Upton, NY 11973 USA. [Dubacq, Benoit] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England. [Dubacq, Benoit] Univ Paris 06, UMR 7193, ISTEP, F-75005 Paris, France. [Dubacq, Benoit] CNRS, ISTEP, UMR 7193, F-75005 Paris, France. [Grosch, Eugene G.] Univ Bergen, Dept Earth Sci, N-5007 Bergen, Norway. [Grosch, Eugene G.] Univ Bergen, Ctr Geobiol, N-5007 Bergen, Norway. RP Lanari, P (reprint author), Univ Bern, Inst Geol Sci, Baltzestr 1 3, CH-3012 Bern, Switzerland. EM pierre.lanari@geo.unibe.ch RI SCHWARTZ, STEPHANE/F-6787-2011; Lanari, Pierre/G-8183-2011; LEWIN, Eric/F-1451-2017 OI Lanari, Pierre/0000-0001-8303-0771; FU French ANR FX Authors acknowledge A. Pourteau for his help with the EPMA analyses, N. Riel, C. Martin, M. Burn, C. Loury, F. Guillot, B. Gardonio, F. Bernier, M. Engi, M. Mufioz, K. Malamoud, A. Robert, J. de Sigoyer, P. Agard and S. Guillot for help, comments, data and/or collaborations in order to test the different versions of XMapTools. Authors thank G. Ortolan, D. Waters and one anonymous reviewers for constructive comments and Jef Caers for editorial handling. This work was supported by the French ANR project "ERD-Alps". NR 92 TC 24 Z9 24 U1 3 U2 33 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0098-3004 EI 1873-7803 J9 COMPUT GEOSCI-UK JI Comput. Geosci. PD JAN PY 2014 VL 62 BP 227 EP 240 DI 10.1016/j.cageo.2013.08.010 PG 14 WC Computer Science, Interdisciplinary Applications; Geosciences, Multidisciplinary SC Computer Science; Geology GA 276CA UT WOS:000328724500025 ER PT J AU Madsen, SR Thomsen, MK Scheins, S Chen, YS Finkelmeier, N Stalke, D Overgaard, J Iversen, BB AF Madsen, Solveig R. Thomsen, Maja K. Scheins, Stephan Chen, Yu-Sheng Finkelmeier, Nils Stalke, Dietmar Overgaard, Jacob Iversen, Bo B. TI A structural study of a three-membered linear metal chain compound at elevated pressure SO DALTON TRANSACTIONS LA English DT Article ID BOND-STRETCH ISOMERISM; INTERMOLECULAR INTERACTIONS; TRICOBALT COMPOUNDS; CRYSTAL-STRUCTURE; EXCITED-STATES; COMPLEXES; MOLECULES; CO-3(DPA)(4)CL-2; ORBITALS; EXCHANGE AB Single crystal X-ray diffraction studies of the symmetrical molecular wire compound Co-3(dpa)(4)Cl-2 center dot(dcm) have been performed up to a pressure of 3.6 GPa using both synchrotron and conventional sources. It is found that the terminal Co-Cl bond distance initially increases by 0.013(4) angstrom at 0.32 GPa after which it continuously decreases. Extensive theoretical calculations show that population of a thermally excited state containing increased Co-Cl anti-bonding character is a possibility at 0.32 GPa. The relative occupancy of the disordered dcm solvent molecule changes significantly with pressure and this is explained by the analysis of void spaces and Hirshfeld surfaces at different pressures. At 3.2 GPa, fingerprint plots derived from Hirshfeld surfaces indicate that neighbouring metal chain compounds approach each other such that short H. H interactions appear. C1 [Madsen, Solveig R.; Thomsen, Maja K.; Scheins, Stephan; Overgaard, Jacob; Iversen, Bo B.] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark. [Scheins, Stephan; Chen, Yu-Sheng] Argonne Natl Lab, ChemMatCARS, Argonne, IL 60439 USA. [Finkelmeier, Nils; Stalke, Dietmar] Univ Gottingen, Inst Anorgan Chem, D-37077 Gottingen, Germany. RP Overgaard, J (reprint author), Aarhus Univ, Dept Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark. EM jacobo@chem.au.dk; bo@chem.au.dk OI Overgaard, Jacob/0000-0001-6492-7962 FU Danish National Research Foundation (Center for Materials Crystallography) [DNRF93]; Danish Research Council of Nature and Universe (Danscatt) FX We are thankful for beam time granted at the Advanced Photon Source. The authors thank Mads Ry Jorgensen and Mette Stokkebro Schmokel (Aarhus University, Denmark) for help with data collection and treatment, Dr Frank Jensen (Aarhus University, Denmark) for theoretical calculations, and Jacob Hey, Christian Mass and Reent Michel (Georg-August University, Gottingen, Germany) for help with synthesis and crystal structure refinement. The work was supported by the Danish National Research Foundation (Center for Materials Crystallography, DNRF93) and the Danish Research Council of Nature and Universe (Danscatt). NR 48 TC 3 Z9 3 U1 2 U2 12 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. PY 2014 VL 43 IS 3 BP 1313 EP 1320 DI 10.1039/c3dt52035h PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 275CT UT WOS:000328654000044 PM 24192864 ER PT J AU Reilly, SD Brown, JL Scott, BL Gaunt, AJ AF Reilly, Sean D. Brown, Jessie L. Scott, Brian L. Gaunt, Andrew J. TI Synthesis and characterization of NpCl4(DME)(2) and PuCl4(DME)(2) neutral transuranic An(IV) starting materials SO DALTON TRANSACTIONS LA English DT Article ID COMPLEXES; CHEMISTRY; NP; PU AB The 1,2-dimethoxyethane (DME) solvento adducts of Np(IV) and Pu(IV) tetrachloride have been prepared and isolated in good and moderate yields, respectively, along with single-crystal structural determinations. These neutral molecules are expected to provide alternative synthetic pathways in the pursuit of non-aqueous and organometallic complexes. C1 [Reilly, Sean D.; Brown, Jessie L.; Gaunt, Andrew J.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. [Scott, Brian L.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. RP Gaunt, AJ (reprint author), Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA. EM gaunt@lanl.gov RI Scott, Brian/D-8995-2017; OI Scott, Brian/0000-0003-0468-5396; Gaunt, Andrew/0000-0001-9679-6020 FU U.S. Department of Energy, Office of Science [DE-AC52-06NA25396] FX We thank the U.S. Department of Energy, Office of Science, Early Career Research Program (contract DE-AC52-06NA25396) for funding this work. We also acknowledge Dr J. L. Kiplinger of Los Alamos National Laboratory for discussions regarding synthetic details of ThCl4(DME)2. NR 18 TC 3 Z9 3 U1 0 U2 8 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. PY 2014 VL 43 IS 4 BP 1498 EP 1501 DI 10.1039/c3dt53058b PG 4 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 278JB UT WOS:000328885300003 PM 24285347 ER PT J AU Vishnivetskaya, TA Layton, AC Lau, MCY Chauhan, A Cheng, KRR Meyers, AJ Murphy, JR Rogers, AW Saarunya, GS Williams, DE Pfiffner, SM Biggerstaff, JP Stackhouse, BT Phelps, TJ Whyte, L Sayler, GS Onstott, TC AF Vishnivetskaya, Tatiana A. Layton, Alice C. Lau, Maggie C. Y. Chauhan, Archana Cheng, Karen R. Meyers, Arthur J. Murphy, Jasity R. Rogers, Alexandra W. Saarunya, Geetha S. Williams, Daniel E. Pfiffner, Susan M. Biggerstaff, John P. Stackhouse, Brandon T. Phelps, Tommy J. Whyte, Lyle Sayler, Gary S. Onstott, Tullis C. TI Commercial DNA extraction kits impact observed microbial community composition in permafrost samples SO FEMS MICROBIOLOGY ECOLOGY LA English DT Article DE bacteria; mCherry seeded approach; fluorescent in situ hybridization; DNA; qPCR; pyrosequences ID GRADIENT GEL-ELECTROPHORESIS; CULTURE-INDEPENDENT METHODS; SIBERIAN TUNDRA SOIL; RIBOSOMAL-RNA GENES; BACTERIAL COMMUNITY; COPY NUMBER; GENOME SIZE; DIVERSITY; PURIFICATION; WATER AB The total community genomic DNA (gDNA) from permafrost was extracted using four commercial DNA extraction kits. The gDNAs were compared using quantitative real-time PCR (qPCR) targeting 16S rRNA genes and bacterial diversity analyses obtained via 454 pyrosequencing of the 16S rRNA (V3 region) amplified in single or nested PCR. The FastDNA((R)) SPIN (FDS) Kit provided the highest gDNA yields and 16S rRNA gene concentrations, followed by MoBio PowerSoil((R)) (PS) and MoBio PowerLyzer (PL) kits. The lowest gDNA yields and 16S rRNA gene concentrations were from the Meta-G-Nome (MGN) DNA Isolation Kit. Bacterial phyla identified in all DNA extracts were similar to that found in other soils and were dominated by Actinobacteria, Firmicutes, Gemmatimonadetes, Proteobacteria, and Acidobacteria. Weighted UniFrac and statistical analyses indicated that bacterial community compositions derived from FDS, PS, and PL extracts were similar to each other. However, the bacterial community structure from the MGN extracts differed from other kits exhibiting higher proportions of easily lysed - and -Proteobacteria and lower proportions of Actinobacteria and Methylocystaceae important in carbon cycling. These results indicate that gDNA yields differ between the extraction kits, but reproducible bacterial community structure analysis may be accomplished using gDNAs from the three bead-beating lysis extraction kits. C1 [Vishnivetskaya, Tatiana A.; Layton, Alice C.; Chauhan, Archana; Cheng, Karen R.; Meyers, Arthur J.; Murphy, Jasity R.; Rogers, Alexandra W.; Saarunya, Geetha S.; Williams, Daniel E.; Pfiffner, Susan M.; Biggerstaff, John P.; Sayler, Gary S.] Univ Tennessee, Knoxville, TN 37996 USA. [Lau, Maggie C. Y.; Stackhouse, Brandon T.; Onstott, Tullis C.] Princeton Univ, Princeton, NJ 08544 USA. [Phelps, Tommy J.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Whyte, Lyle] McGill Univ, Montreal, PQ, Canada. RP Vishnivetskaya, TA (reprint author), Univ Tennessee, Ctr Environm Biotechnol, 676 Dabney Hall, Knoxville, TN 37996 USA. EM tvishniv@utk.edu OI Vishnivetskaya, Tatiana/0000-0002-0660-023X FU U.S. Department of Energy Office of Science, Office of Biological and Environmental Research, Genomic Science Program [DE-SC0004902]; U.S. Department of Energy [DE-AC05-00OR]; University of Tennessee, Department of Undergraduate Research FX This research was funded by the U.S. Department of Energy Office of Science, Office of Biological and Environmental Research, Genomic Science Program (DE-SC0004902). Oak Ridge National Laboratory (ORNL) is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR. The work of undergraduate students (J.R.M. and A.W.R.) was supported by the University of Tennessee, Department of Undergraduate Research. NR 52 TC 31 Z9 33 U1 6 U2 89 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0168-6496 EI 1574-6941 J9 FEMS MICROBIOL ECOL JI FEMS Microbiol. Ecol. PD JAN PY 2014 VL 87 IS 1 BP 217 EP 230 DI 10.1111/1574-6941.12219 PG 14 WC Microbiology SC Microbiology GA 282KM UT WOS:000329170100020 PM 24102625 ER PT J AU Ferreira, KB Riesen, R Bridges, P Arnold, D Brightwell, R AF Ferreira, Kurt B. Riesen, Rolf Bridges, Patrick Arnold, Dorian Brightwell, Ron TI Accelerating incremental checkpointing for extreme-scale computing SO FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE LA English DT Article DE Fault-tolerance; Checkpointing; Incremental checkpointing; Graphics processing units ID SYSTEMS AB Concern is beginning to grow in the high-performance computing (HPC) community regarding the reliability of future large-scale systems. Disk-based coordinated checkpoint/restart has been the dominant fault tolerance mechanism in HPC systems for the past 30 years. Checkpoint performance is so fundamental to scalability that nearly all capability applications have custom checkpoint strategies to minimize state and reduce checkpoint time. One well-known optimization to traditional checkpoint/restart is incremental checkpointing, which has a number of known limitations. To address these limitations, we describe libhashckpt, a hybrid incremental checkpointing solution that uses both page protection and hashing on GPUs to determine changes in application data with very low overhead. Using real capability workloads and a model outlining the viability and application efficiency increase of this technique, we show that hash-based incremental checkpointing can have significantly lower overheads and increased efficiency than traditional coordinated checkpointing approaches at the scales expected for future extreme-class systems. (C) 2013 Published by Elsevier B.V. C1 [Ferreira, Kurt B.] Sandia Natl Labs, Scalable Syst Software Dept, Albuquerque, NM 87185 USA. [Riesen, Rolf; Brightwell, Ron] IBM Res, Dublin, Ireland. [Bridges, Patrick; Arnold, Dorian] Univ New Mexico, Dept Comp Sci, Albuquerque, NM 87131 USA. RP Ferreira, KB (reprint author), Sandia Natl Labs, Scalable Syst Software Dept, POB 5800, Albuquerque, NM 87185 USA. EM kbferre@sandia.gov; rolf.riesen@ie.ibm.com; bridges@cs.unm.edu; darnold@cs.unm.edu; rbbrigh@sandia.gov FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 53 TC 4 Z9 4 U1 0 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-739X EI 1872-7115 J9 FUTURE GENER COMP SY JI Futur. Gener. Comp. Syst. PD JAN PY 2014 VL 30 BP 66 EP 77 DI 10.1016/j.future.2013.04.017 PG 12 WC Computer Science, Theory & Methods SC Computer Science GA 280CY UT WOS:000329007500007 ER PT J AU Dosanjh, SS Barrett, RF Doerfler, DW Hammond, SD Hemmert, KS Heroux, MA Lin, PT Pedretti, KT Rodrigues, AF Trucano, TG Luitjens, JP AF Dosanjh, S. S. Barrett, R. F. Doerfler, D. W. Hammond, S. D. Hemmert, K. S. Heroux, M. A. Lin, P. T. Pedretti, K. T. Rodrigues, A. F. Trucano, T. G. Luitjens, J. P. TI Exascale design space exploration and co-design SO FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF GRID COMPUTING AND ESCIENCE LA English DT Article DE High performance computing; Scientific computing; Co-design; Exascale preparation ID NONSYMMETRIC LINEAR-SYSTEMS AB The co-design of architectures and algorithms has been postulated as a strategy for achieving Exascale computing in this decade. Exascale design space exploration is prohibitively expensive, at least partially due to the size and complexity of scientific applications of interest. Application codes can contain millions of lines and involve many libraries. Mini-applications, which attempt to capture some key performance issues, can potentially reduce the order of the exploration by a factor of a thousand. However, we need to carefully understand how representative mini-applications are of the full application code. This paper describes a methodology for this comparison and applies it to a particularly challenging mini-application. A multi-faceted methodology for design space exploration is also described that includes measurements on advanced architecture testbeds, experiments that use supercomputers and system software to emulate future hardware, and hardware/software co-simulation tools to predict the behavior of applications on hardware that does not yet exist. Published by Elsevier B.V. C1 [Dosanjh, S. S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Barrett, R. F.; Doerfler, D. W.; Hammond, S. D.; Hemmert, K. S.; Heroux, M. A.; Lin, P. T.; Pedretti, K. T.; Rodrigues, A. F.; Trucano, T. G.] Sandia Natl Labs, Ctr Res Comp, Albuquerque, NM 87185 USA. [Luitjens, J. P.] NVIDIA Corp, Santa Clara, CA 95050 USA. RP Barrett, RF (reprint author), Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. EM rfbarre@sandia.gov FU Advanced Simulation and Computing (ASC) program; US Department of Energy's National Nuclear Security Agency; Scientific Discovery through Advanced Computing (SciDAC) program; US Department of Energy's Office of Advanced Scientific Computing Research; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Support for this work was provided through the Advanced Simulation and Computing (ASC) program funded by US Department of Energy's National Nuclear Security Agency, and through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the US Department of Energy's Office of Advanced Scientific Computing Research.; Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 43 TC 6 Z9 6 U1 0 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-739X EI 1872-7115 J9 FUTURE GENER COMP SY JI Futur. Gener. Comp. Syst. PD JAN PY 2014 VL 30 BP 46 EP 58 DI 10.1016/j.future.2013.04.018 PG 13 WC Computer Science, Theory & Methods SC Computer Science GA 280CY UT WOS:000329007500005 ER PT J AU Engelmann, C AF Engelmann, Christian TI Scaling to a million cores and beyond: Using light-weight simulation to understand the challenges ahead on the road to exascale SO FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF GRID COMPUTING AND ESCIENCE LA English DT Article DE Parallel discrete event simulation; Message passing interface; Collective communication; High performance computing; Exascale ID ALGORITHMS AB As supercomputers scale to 1000 PFlop/s over the next decade, investigating the performance of parallel applications at scale on future architectures and the performance impact of different architecture choices for high-performance computing (HPC) hardware/software co-design is crucial. This paper summarizes recent efforts in designing and implementing a novel HPC hardware/software co-design toolkit. The presented Extreme-scale Simulator (xSim) permits running an HPC application in a controlled environment with millions of concurrent execution threads while observing its performance in a simulated extreme-scale HPC system using architectural models and virtual timing. This paper demonstrates the capabilities and usefulness of the xSim performance investigation toolkit, such as its scalability to 227 simulated Message Passing Interface (MPI) ranks on 960 real processor cores, the capability to evaluate the performance of different MPI collective communication algorithms, and the ability to evaluate the performance of a basic Monte Carlo application with different architectural parameters. (C) 2013 Elsevier B.V. All rights reserved. C1 Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Engelmann, C (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. EM engelmannc@computer.org FU Office of Advanced Scientific Computing Research, US Department of Energy (DOE); DOE [DE-AC05-00OR22725] FX This research is sponsored by the Office of Advanced Scientific Computing Research, US Department of Energy (DOE). This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the DOE. 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. NR 15 TC 7 Z9 7 U1 0 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-739X EI 1872-7115 J9 FUTURE GENER COMP SY JI Futur. Gener. Comp. Syst. PD JAN PY 2014 VL 30 BP 59 EP 65 DI 10.1016/j.future.2013.04.014 PG 7 WC Computer Science, Theory & Methods SC Computer Science GA 280CY UT WOS:000329007500006 ER PT J AU Kerbyson, DJ Barker, KJ Vishnu, A Hoisie, A AF Kerbyson, Darren J. Barker, Kevin J. Vishnu, Abhinav Hoisie, Adolfy TI A performance comparison of current HPC systems: Blue Gene/Q, Cray XE6 and InfiniBand systems SO FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF GRID COMPUTING AND ESCIENCE LA English DT Article DE High performance computing; Performance evaluation; Performance modeling; Application analysis AB We present here a performance analysis of three of current architectures that have become commonplace in the High Performance Computing world. Blue Gene/Q is the third generation of systems from IBM that use modestly performing cores but at large-scale in order to achieve high performance. The XE6 is the latest in a long line of Cray systems that use a 3-D topology but the first to use its Gemini interconnection network. InfiniBand provides the flexibility of using compute nodes from many vendors that can be connected in many possible topologies. The performance characteristics of each vary vastly, and the way in which nodes are allocated in each type of system can significantly impact on achieved performance. In this work we compare these three systems using a combination of micro-benchmarks and a set of production applications. In addition we also examine the differences in performance variability observed on each system and quantify the lost performance using a combination of both empirical measurements and performance models. Our results show that significant performance can be lost in normal production operation of the Cray XE6 and InfiniBand Clusters in comparison to Blue Gene/Q. (C) 2013 Published by Elsevier B.V. C1 [Kerbyson, Darren J.; Barker, Kevin J.; Vishnu, Abhinav; Hoisie, Adolfy] Pacific NW Natl Lab, Performance & Architecture Lab, Richland, WA 99353 USA. RP Kerbyson, DJ (reprint author), Pacific NW Natl Lab, Performance & Architecture Lab, 902 Battelle Blvd, Richland, WA 99353 USA. EM Darren.Kerbyson@pnnl.gov; Kevin.Barker@pnnl.gov; Abhinav.Vishnu@pnnl.gov; Adolfy.Hoisie@pnnl.gov FU DOE Office of Science; US Department of Energy [DE-AC05-76RL01830] FX This research was supported in part by DOE Office of Science. The Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy under contract DE-AC05-76RL01830. NR 28 TC 4 Z9 4 U1 3 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-739X EI 1872-7115 J9 FUTURE GENER COMP SY JI Futur. Gener. Comp. Syst. PD JAN PY 2014 VL 30 BP 291 EP 304 DI 10.1016/j.future.2013.06.019 PG 14 WC Computer Science, Theory & Methods SC Computer Science GA 280CY UT WOS:000329007500030 ER PT J AU Absar, SM AF Absar, Syeda Mariya TI Water Futures: An Islamic Perspective SO FUTURIST LA English DT Article C1 Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. RP Absar, SM (reprint author), Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. NR 0 TC 0 Z9 0 U1 0 U2 2 PU WORLD FUTURE SOC PI BETHESDA PA 7910 WOODMONT AVE, STE 450, BETHESDA, MD 20814 USA SN 0016-3317 J9 FUTURIST JI Futurist PD JAN-FEB PY 2014 VL 48 IS 1 BP 19 EP 25 PG 7 WC Social Issues SC Social Issues GA 277CU UT WOS:000328797000008 ER PT J AU Langan, P Petridis, L O'Neill, HM Pingali, SV Foston, M Nishiyama, Y Schulz, R Lindner, B Hanson, BL Harton, S Heller, WT Urban, V Evans, BR Gnanakaran, S Ragauskas, AJ Smith, JC Davison, BH AF Langan, Paul Petridis, Loukas O'Neill, Hugh M. Pingali, Sai Venkatesh Foston, Marcus Nishiyama, Yoshiharu Schulz, Roland Lindner, Benjamin Hanson, B. Leif Harton, Shane Heller, William T. Urban, Volker Evans, Barbara R. Gnanakaran, S. Ragauskas, Arthur J. Smith, Jeremy C. Davison, Brian H. TI Common processes drive the thermochemical pretreatment of lignocellulosic biomass SO GREEN CHEMISTRY LA English DT Article ID NEUTRON FIBER DIFFRACTION; SYNCHROTRON X-RAY; HYDROGEN-BONDING SYSTEM; CRYSTAL-STRUCTURE; FORCE-FIELD; ENZYMATIC-HYDROLYSIS; CELLULOSE; HORNIFICATION; WOOD; DIGESTIBILITY AB Lignocellulosic biomass, a potentially important renewable organic source of energy and chemical feedstock, resists degradation to glucose in industrial hydrolysis processes and thus requires expensive thermochemical pretreatments. Understanding the mechanism of biomass breakdown during these pretreatments will lead to more efficient use of biomass. By combining multiple probes of structure, sensitive to different length scales, with molecular dynamics simulations, we reveal two fundamental processes responsible for the morphological changes in biomass during steam explosion pretreatment: cellulose dehydration and lignin-hemicellulose phase separation. We further show that the basic driving forces are the same in other leading thermochemical pretreatments, such as dilute acid pretreatment and ammonia fiber expansion. C1 [Langan, Paul; O'Neill, Hugh M.; Pingali, Sai Venkatesh; Heller, William T.; Urban, Volker] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Langan, Paul; Hanson, B. Leif] Univ Toledo, Dept Chem, Toledo, OH 43606 USA. [Langan, Paul; O'Neill, Hugh M.; Pingali, Sai Venkatesh; Urban, Volker] Oak Ridge Natl Lab, Ctr Struct Mol Biol, Oak Ridge, TN 37831 USA. [Petridis, Loukas; Schulz, Roland; Lindner, Benjamin; Smith, Jeremy C.; Davison, Brian H.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Petridis, Loukas; Schulz, Roland; Lindner, Benjamin; Smith, Jeremy C.] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA. [Petridis, Loukas; Schulz, Roland; Lindner, Benjamin; Smith, Jeremy C.] Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37831 USA. [Foston, Marcus] Georgia Inst Technol, Sch Chem & Biochem, Inst Paper Sci & Technol, Atlanta, GA 30332 USA. [Foston, Marcus] Georgia Inst Technol, Atlanta, GA 30332 USA. [Nishiyama, Yoshiharu] Ctr Rech Macromol Vegetales CERMAV CNRS, F-38041 Grenoble 9, France. [Harton, Shane] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Evans, Barbara R.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Gnanakaran, S.] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Los Alamos, NM 87545 USA. RP Langan, P (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. EM davisonbh@ornl.gov RI Nishiyama, Yoshiharu/A-3492-2012; Schulz, Roland/A-1868-2010; Davison, Brian/D-7617-2013; Langan, Paul/N-5237-2015; Urban, Volker/N-5361-2015; smith, jeremy/B-7287-2012; Petridis, Loukas/B-3457-2009; Hanson, Bryant Leif/F-8007-2010; OI Nishiyama, Yoshiharu/0000-0003-4069-2307; Schulz, Roland/0000-0003-1603-2413; Davison, Brian/0000-0002-7408-3609; Langan, Paul/0000-0002-0247-3122; Urban, Volker/0000-0002-7962-3408; smith, jeremy/0000-0002-2978-3227; Petridis, Loukas/0000-0001-8569-060X; Hanson, Bryant Leif/0000-0003-0345-3702; Pingali, Sai Venkatesh/0000-0001-7961-4176; Gnanakaran, S/0000-0002-9368-3044; Ragauskas, Arthur/0000-0002-3536-554X; O'Neill, Hugh/0000-0003-2966-5527 FU Genomic Science Program, Office of Biological and Environmental Research, U.S. Department of Energy; U. S. Department of Energy [DE-AC05-00OR22725]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy; Office of Science of DOE [DE-AC02-05CH11231] FX The authors are grateful for the assistance and equipment provided by Constance Schall, University of Toledo, for preparation of ammonia fiber explosion and dilute acid samples. This research is funded by the Genomic Science Program, Office of Biological and Environmental Research, U.S. Department of Energy. The Center for Structural Molecular Biology (CSMB) and the Bio-SANS beam line is supported by the Office of Biological and Environmental Research, using facilities supported by the U. S. Department of Energy, managed by UT-Battelle, LLC under contract no. DE-AC05-00OR22725. This Research at Oak Ridge National Laboratory's High Flux Isotope Reactor was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. This research used resources of NERSC, supported by the Office of Science of DOE under contract no. DE-AC02-05CH11231. NR 32 TC 47 Z9 47 U1 9 U2 87 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PY 2014 VL 16 IS 1 BP 63 EP 68 DI 10.1039/c3gc41962b PG 6 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA 278JD UT WOS:000328885600006 ER PT J AU Yang, ZZ Jiang, DE Zhu, X Tian, CC Brown, S Do-Thanh, CL He, LN Dai, S AF Yang, Zhen-Zhen Jiang, De-en Zhu, Xiang Tian, Chengcheng Brown, Suree Chi-Linh Do-Thanh He, Liang-Nian Dai, Sheng TI Coordination effect-regulated CO2 capture with an alkali metal onium salts/crown ether system SO GREEN CHEMISTRY LA English DT Article ID CARBON-DIOXIDE CAPTURE; FUNCTIONALIZED IONIC LIQUIDS; AQUEOUS AMMONIA; GREENHOUSE-GAS; SUBSEQUENT CONVERSION; CYCLIC POLYETHERS; CROWN-ETHERS; AMINO-ACIDS; FLUE-GAS; ABSORPTION AB A coordination effect was employed to realize equimolar CO2 absorption, adopting easily synthesized amino group containing absorbents (alkali metal onium salts). The essence of our strategy was to increase the steric hindrance of cations so as to enhance a carbamic acid pathway for CO2 capture. Our easily synthesized alkali metal amino acid salts or phenolates were coordinated with crown ethers, in which highly sterically hindered cations were obtained through a strong coordination effect of crown ethers with alkali metal cations. For example, a CO2 capacity of 0.99 was attained by potassium prolinate/18-crown-6, being characterized by NMR, FT-IR, and quantum chemistry calculations to go through a carbamic acid formation pathway. The captured CO2 can be stripped under very mild conditions (50 degrees C, N-2). Thus, this protocol offers an alternative for the development of technological innovation towards efficient and low energy processes for carbon capture and sequestration. C1 [Yang, Zhen-Zhen; He, Liang-Nian] Nankai Univ, State Key Lab, Tianjin 300071, Peoples R China. [Yang, Zhen-Zhen; He, Liang-Nian] Nankai Univ, Inst Elementoorgan Chem, Tianjin 300071, Peoples R China. [Yang, Zhen-Zhen; Jiang, De-en; Zhu, Xiang; Tian, Chengcheng; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Zhu, Xiang; Tian, Chengcheng] E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China. [Zhu, Xiang; Tian, Chengcheng] E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China. [Brown, Suree; Chi-Linh Do-Thanh; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Yang, ZZ (reprint author), Nankai Univ, State Key Lab, Tianjin 300071, Peoples R China. EM heln@nankai.edu.cn RI Jiang, De-en/D-9529-2011; Zhu, Xiang/P-6867-2014; Dai, Sheng/K-8411-2015; OI Jiang, De-en/0000-0001-5167-0731; Zhu, Xiang/0000-0002-3973-4998; Dai, Sheng/0000-0002-8046-3931; Do-Thanh, Chi-Linh/0000-0003-2263-8331 FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy FX This research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. NR 73 TC 9 Z9 9 U1 7 U2 68 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PY 2014 VL 16 IS 1 BP 253 EP 258 DI 10.1039/c3gc41513a PG 6 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA 278JD UT WOS:000328885600033 ER PT J AU Cooper, IB Tate, K Renshaw, JS Carroll, AF Mikeska, KR Reedy, RC Rohatgi, A AF Cooper, Ian B. Tate, Keith Renshaw, John S. Carroll, Alan F. Mikeska, Kurt R. Reedy, Robert C. Rohatgi, Ajeet TI Investigation of the Mechanism Resulting in low Resistance Ag Thick-Film Contact to Si Solar Cells in the Context of Emitter Doping Density and Contact Firing for Current-Generation Ag Paste SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Contacts; metallization; photovoltaic cells; p-n junctions; silicon; silver AB Screen-printed thick-film Ag metallization has become highly successful in crystalline Si (c-Si) photovoltaics. However, a complete understanding of the mechanism resulting in low resistance contact is still lacking. In order to shed light on this mechanism for current-generation Ag paste, Si solar cells were fabricated using a range of emitter doping densities and contact firing conditions. Low resistance contact was found to vary as a function of emitter surface P concentration ([P-surface]) and peak firing temperature. Scanning electron microscope (SEM) analysis revealed thin interfacial glass films (IGF) under the bulk Ag gridline. SEM analysis also showed increasing Ag crystallite density as both emitter [P-surface] and peak firing temperature increased. Two mechanisms are proposed in forming low resistance contact to highly doped emitters: 1) formation of ultrathin IGF and/or nano-Ag colloids at low firing temperature, and 2) formation of Ag crystallites at high firing temperature. However, on lightly doped emitters, low resistance contact was achieved only at higher firing temperatures, concomitant with increasing Ag crystallite density, and suggests that thin IGF decorated with nano-Ag colloids may not be sufficient for low resistance contact to lightly doped emitters. C1 [Cooper, Ian B.; Tate, Keith; Renshaw, John S.; Rohatgi, Ajeet] Georgia Inst Technol, Univ Ctr Excellence Photovolta Res & Educ, Atlanta, GA 30332 USA. [Carroll, Alan F.] DuPont Microcircuit Mat, Res Triangle Pk, NC 27709 USA. [Mikeska, Kurt R.] DuPont Cent Res & Dev, Wilmington, DE 19803 USA. [Reedy, Robert C.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Cooper, IB (reprint author), Georgia Inst Technol, Univ Ctr Excellence Photovolta Res & Educ, Atlanta, GA 30332 USA. EM ian.cooper@gatech.edu; ktate@r-globgold.com; johnsrenshaw@gmail.com; Alan.F.Carroll@usa.dupont.com; Kurt.R.Mikeska@usa.dupont.com; Bob.Reedy@nrel.gov; ajeet.rohatgi@ece.gatech.edu NR 24 TC 9 Z9 9 U1 3 U2 34 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 134 EP 141 DI 10.1109/JPHOTOV.2013.2285621 PG 8 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800022 ER PT J AU Ganapati, V Miller, OD Yablonovitch, E AF Ganapati, Vidya Miller, Owen D. Yablonovitch, Eli TI Light Trapping Textures Designed by Electromagnetic Optimization for Subwavelength Thick Solar Cells SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Light trapping; optimization; subwavelength ID ABSORPTION ENHANCEMENT; FUNDAMENTAL LIMIT; PHOTONIC CRYSTALS; GRATINGS; COUPLER AB Light trapping in solar cells allows for increased current and voltage, as well as reduced materials cost. It is known that in geometrical optics, a maximum 4n(2) absorption enhancement factor can be achieved by randomly texturing the surface of the solar cell, where n is the material refractive index. This ray-optics absorption enhancement (AE) limit only holds when the thickness of the solar cell is much greater than the optical wavelength. In subwavelength thin films, the fundamental questions remain unanswered: 1) what is the subwavelength AE limit and 2) what surface texture realizes this optimal AE? We turn to computational electromagnetic optimization in order to design nanoscale textures for light trapping in subwavelength thin films. For high-index thin films, in the weakly absorbing limit, our optimized surface textures yield an angle-and frequency-averaged enhancement factor similar to 39. They perform roughly 30% better than randomly textured structures, but they fall short of the ray optics enhancement limit of 4n(2) similar to 50. C1 [Ganapati, Vidya; Miller, Owen D.; Yablonovitch, Eli] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94704 USA. RP Ganapati, V (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94704 USA. EM vidyag@berkeley.edu; odmiller@math.mit.edu; eliy@eecs.berkeley.edu FU DOE "Light-Material Interactions in Energy Conversion" Energy Frontier Research Center [DE-SC0001293]; National Energy Research Scientific Computing Center; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF); American Recovery and Reinvestment Act [DE-AC05-06OR23100] FX Manuscript received July 15, 2013; revised August 27, 2013; accepted August 27, 2013. Date of publication September 17, 2013; date of current version December 16, 2013. This work was supported by the DOE "Light-Material Interactions in Energy Conversion" Energy Frontier Research Center under Grant DE-SC0001293 and the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC02-05CH11231. The work of V. Ganapati is supported by the Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF), made possible in part by the American Recovery and Reinvestment Act of 2009, administered by ORISE-ORAU under Contract DE-AC05-06OR23100. NR 43 TC 19 Z9 19 U1 2 U2 26 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 175 EP 182 DI 10.1109/JPHOTOV.2013.2280340 PG 8 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800028 ER PT J AU France, RM Garcia, I McMahon, WE Norman, AG Simon, J Geisz, JF Friedman, DJ Romero, MJ AF France, Ryan M. Garcia, Ivan McMahon, William E. Norman, Andrew G. Simon, John Geisz, John F. Friedman, Daniel J. Romero, Manuel J. TI Lattice-Mismatched 0.7-eV GaInAs Solar Cells Grown on GaAs Using GaInP Compositionally Graded Buffers SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Concentrator; inverted metamorphic; lattice-mismatch; multijunction; solar cells; III-V ID VAPOR-PHASE EPITAXY; HETEROEPITAXIAL LAYERS; DISLOCATION DENSITIES; EFFICIENCY; SEMICONDUCTORS; TEMPERATURE; DYNAMICS; GAP AB The three-junction 1.8/1.4/1.0-eV inverted metamorphic multijunction solar cell can be extended to four junctions by adding another lattice-mismatched GaInAs junction with a bandgap of 0.7 eV. However, this requires a significant amount of mismatch to GaAs substrates, i.e., 3.8%, which is difficult to obtain while maintaining high-quality material. In this paper, we perform an in-depth investigation of a GaInP compositionally graded buffer varying in composition between Ga0.5In0.5P and InP in order to identify limitations to dislocation glide and sources of excess dislocation formation. In situ wafer curvature, cathodoluminescence, and X-ray diffraction (XRD) are used to analyze dislocation glide; transmission electron microscopy, atomic force microscope, and XRD are used to analyze material structural properties. Composition nonuniformities and roughness are observed, and a region in the compositionally graded buffer where a significant number of excess dislocations are formed is identified. The formation of these dislocations is related to atomic ordering, which has a large influence on the dislocation behavior. Adding thickness to the region in the buffer where dislocations are formed reduces the threading dislocation density an order of magnitude. Metamorphic 0.74 eV solar cells grown on this template have internal quantum efficiency > 90% and V-oc > 0.3 V with J(sc) set to 13 mA/cm(2), which is the expected current in a multijunction device. These results are compared with lattice-matched GaInAs/InP solar cells to evaluate the loss associated with the lattice-mismatch. C1 [France, Ryan M.; Garcia, Ivan; McMahon, William E.; Norman, Andrew G.; Simon, John; Geisz, John F.; Friedman, Daniel J.; Romero, Manuel J.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP France, RM (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM ryan.france@nrel.gov; ivan.garcia@nrel.gov; bill.mcmahon@nrel.gov; andrew.norman@nrel.gov; john.simon@nrel.gov; john.geisz@nrel.gov; daniel.friedman@nrel.gov; manuel.romero@nrel.gov RI Norman, Andrew/F-1859-2010; Garcia, Ivan/L-1547-2014 OI Norman, Andrew/0000-0001-6368-521X; Garcia, Ivan/0000-0002-9895-2020 FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory; IOF grant from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme under REA Grant [299878] FX Manuscript received June 13, 2013; revised August 7, 2013; accepted September 3, 2013. Date of publication September 30, 2013; date of current version December 16, 2013. This work was supported by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. I. Garcia holds an IOF grant from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme (FP7/2007-2013) under REA Grant 299878. NR 35 TC 13 Z9 13 U1 3 U2 39 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 190 EP 195 DI 10.1109/JPHOTOV.2013.2281724 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800030 ER PT J AU Tanaka, T Miyabara, M Nagao, Y Saito, K Guo, QX Nishio, M Yu, KM Walukiewicz, W AF Tanaka, Tooru Miyabara, Masaki Nagao, Yasuhiro Saito, Katsuhiko Guo, Qixin Nishio, Mitsuhiro Yu, Kin Man Walukiewicz, Wladek TI Photogenerated Current By Two-Step Photon Excitation in ZnTeO Intermediate Band Solar Cells with n-ZnO Window Layer SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Highly mismatched alloy (HMA); intermediate band solar cell (IBSC); molecular beam epitaxy (MBE); two-step photon excitation (TPE); ZnTeO ID EFFICIENCY; OXIDE AB We present the results of systematic experimental studies on ZnTeO intermediate band solar cells (IBSCs) with a n-ZnO window layer. In order to understand photovoltaic (PV) activities of ZnTeO IBSCs, we first describe PV properties of ZnO/ZnTe solar cells without the intermediate band (IB). The improved efficiency of 1.38% is demonstrated by using a n(+) -ZnO/i-ZnO/i-ZnTe/p-ZnTe structure. Then, the PV properties of ZnTeO IBSCs fabricated using n-ZnO window layer with and without a blocking barrier for IB are compared. The device with a blocked IB shows higher open-circuit voltage than that without the blocking barrier. High external quantum efficiency (EQE) is observed in the photon energy range in which electron transitions from the valence band to the IB take place in ZnTeO IBSC without the blocking layer, whereas the device with the blocked IB shows a small EQE at the same energy range, implying the electron accumulation in IB. Finally, the production of photogenerated current by two-step photon excitation via IB is demonstrated. C1 [Tanaka, Tooru; Miyabara, Masaki; Nagao, Yasuhiro; Saito, Katsuhiko; Guo, Qixin; Nishio, Mitsuhiro] Saga Univ, Dept Elect & Elect Engn, Saga 8408502, Japan. [Tanaka, Tooru] Japan Sci & Technol Agcy, PRESTO, Kawaguchi, Saitama 3320012, Japan. [Yu, Kin Man; Walukiewicz, Wladek] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Tanaka, T (reprint author), Saga Univ, Dept Elect & Elect Engn, Saga 8408502, Japan. EM ttanaka@cc.saga-u.ac.jp; miyabara@sc.ec.saga-u.ac.jp; nagao@sc.ec.saga-u.ac.jp; saito@o.m.saga-u.ac.jp; guoq@cc.saga-u.ac.jp; nishiom@cc.saga-u.ac.jp; KMYu@lbl.gov; W_Walukiewicz@lbl.gov OI Tanaka, Tooru/0000-0001-5747-1717; Yu, Kin Man/0000-0003-1350-9642 FU JST PRESTO program; JSPS KAKENHI [24760258]; Nippon Sheet Glass Foundation for Materials Science and Engineering; Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Manuscript received June 8, 2013; revised August 19, 2013; accepted September 11, 2013. Date of publication October 21, 2013; date of current version December 16, 2013. This work was supported in part by the JST PRESTO program, in part by the JSPS KAKENHI under Grant 24760258, and in part by the Nippon Sheet Glass Foundation for Materials Science and Engineering. The work performed at Lawrence Berkeley National Laboratory was supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract DE-AC02-05CH11231. NR 19 TC 7 Z9 7 U1 0 U2 37 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 196 EP 201 DI 10.1109/JPHOTOV.2013.2282738 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800031 ER PT J AU Drury, E Jenkin, T Jordan, D Margolis, R AF Drury, Easan Jenkin, Thomas Jordan, Dirk Margolis, Robert TI Photovoltaic Investment Risk and Uncertainty for Residential Customers SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Investment risk; rooftop photovoltaics; third-party ownership AB The revenues generated by rooftop photovoltaic (PV) systems have several sources of uncertainty. We use a Monte Carlo framework to explore the sensitivity of PV investment returns to three categories of PV investment uncertainty: 1) interannual solar variability, 2) PV technical performance and maintenance costs, and 3) market risks including future electricity rates and the possibility that retail electricity rates will be restructured for PV customers. We find that PV investment risk and uncertainty is driven by market factors in some U. S. regions (California and Massachusetts) and by the PV technical performance in other U. S. regions (Missouri and Florida). We explore the relative impacts of three methods for reducing PV investment uncertainty: research-and-development-driven performance improvements, system performance guarantees that are common for third-party owned systems, and long-term power purchase contracts. We find that the effectiveness of each risk reduction option varies by region, depending on which factors drive regional PV investment uncertainty. C1 [Drury, Easan; Jenkin, Thomas; Jordan, Dirk; Margolis, Robert] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Drury, E (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM easan.drury@nrel.gov; thomas.jenkin@nrel.gov; dirk.jordan@nrel.gov; robert.margolis@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308] FX Manuscript received June 14, 2013; revised August 19, 2013; accepted August 28, 2013. Date of publication September 24, 2013; date of current version December 16, 2013. This work was supported by the U.S. Department of Energy under Contract DE-AC36-08GO28308. NR 14 TC 7 Z9 7 U1 1 U2 29 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 278 EP 284 DI 10.1109/JPHOTOV.2013.2280469 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800043 ER PT J AU Burton, PD King, BH AF Burton, Patrick D. King, Bruce H. TI Application and Characterization of an Artificial Grime for Photovoltaic Soiling Studies SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Performance loss; photovoltaic (PV) cells; PV reliability testing and standards; soiling; surface contamination ID DUST ACCUMULATION; SOLAR; PERFORMANCE; DEPOSITION; COLLECTORS; PLANTS; IMPACT; CELLS AB Effective evaluation and prediction of photovoltaic performance loss due to soiling require consistent test methods. Natural soil accumulation is time-consuming and location specific, and thus does not provide reproducible results across different geographic regions. Therefore, we have demonstrated a laboratory technique to artificially apply soil to a specimen and quantify the resulting effects of the film on the transmission of incident light. An artificial soil analogue was formulated with NIST-traceable components and applied to the specimen using an aerosol spray gun. This approach produced consistent soil coatings, which were directly correlated to electrical performance loss of multicrystalline Si cells in a laboratory setting. Two independent measurement techniques were used to quantify the influence of the layer of artificial soil on the spectral transmission of light. It was found that the performance loss due to deposited soil could be effectively predicted over a range of mass loadings. Furthermore, it was demonstrated that the composition of the blend, termed "standard grime," had a significant and repeatable influence on performance loss. The methods presented here provide the basis for further study of the influence of specific soil types on the performance loss of PV systems. It is envisioned that these laboratory studies could be coupled with field studies to better understand these effects. C1 [Burton, Patrick D.; King, Bruce H.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Burton, PD (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM pdburto@sandia.gov; bhking@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Manuscript received February 1, 2013; revised March 26, 2013 and May 20, 2013; accepted June 5, 2013. Date of publication September 23, 2013; date of current version December 16, 2013. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 22 TC 10 Z9 10 U1 4 U2 11 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 299 EP 303 DI 10.1109/JPHOTOV.2013.2270343 PG 5 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800046 ER PT J AU Leite, MS Abashin, M Lezec, HJ Gianfrancesco, AG Talin, AA Zhitenev, NB AF Leite, Marina S. Abashin, Maxim Lezec, Henri J. Gianfrancesco, Anthony G. Talin, A. Alec Zhitenev, Nikolai B. TI Mapping the Local Photoelectronic Properties of Polycrystalline Solar Cells Through High Resolution Laser-Beam-Induced Current Microscopy SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Cadmium compounds; current measurement; grain boundaries (GBs); photovoltaic (PV) cells; scanning probe microscopy; thin-film devices; wavelength measurement ID FORCE MICROSCOPY; ELECTRON-BEAM; DIFFUSION; DEVICES AB To boost the efficiency of thin-film polycrystalline solar cells that are microscopically inhomogeneous, it is imperative to understand how the grain interiors (GIs) and grain boundaries (GBs) within these materials affect its overall electronic properties. By using an apertured near-field scanning optical microscope in an illumination mode, we determined the local photocurrent that is generated within the GIs and at the GBs with nanoscale resolution and correlate the results with surface morphology and composition. C1 [Leite, Marina S.; Abashin, Maxim; Lezec, Henri J.; Gianfrancesco, Anthony G.; Talin, A. Alec; Zhitenev, Nikolai B.] NIST, Ctr Nanoscale Sci & Technol, Gaithersburg, MD 20899 USA. [Leite, Marina S.; Abashin, Maxim] Univ Maryland, Maryland Nanoctr, College Pk, MD 20742 USA. [Talin, A. Alec] NIST, Ctr Nanoscale Sci & Technol, Gaithersburg, MD USA. [Talin, A. Alec] Sandia Natl Labs, Livermore, CA 94550 USA. RP Leite, MS (reprint author), NIST, Ctr Nanoscale Sci & Technol, Gaithersburg, MD 20899 USA. EM mleite@umd.edu; maxim.abashin@nist.gov; henri.lezec@nist.gov; anthony.gianfrancesco@nist.gov; aatalin@sandia.gov; nikolai.zhitenev@nist.gov RI Zhitenev, Nikolai/N-1780-2014 FU U.S. Department of Energy National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors would like to thank A. Band, A. Centrone, M. Davanco, B. Hamadani, P. Haney, G. Holland, T. Landin, J. Munday, K. Srinivasan, J. Schumacher, H. Yoon, and all the CNST NanoFab staff. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 23 TC 13 Z9 13 U1 0 U2 23 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 311 EP 316 DI 10.1109/JPHOTOV.2013.2284860 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800048 ER PT J AU Jordan, DC Kurtz, SR AF Jordan, Dirk C. Kurtz, Sarah R. TI The Dark Horse of Evaluating Long-Term Field Performance-Data Filtering SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Data filtering; degradation rate; field failure; field performance; performance; photovoltaics (PVs) AB This paper addresses an issue of long-term performance that has seen relatively little attention in the industry, yet we will show that it can be of vital importance, not only for obvious financial reasons but, technically, because of its linkage to field failure as well. We will discuss how different data filtering on one particular system can lead to a variety of different degradation rates compared with indoor measurements and how it may change the field failure interpretation for a single module. A method based on the variation of the uncertainty in the determined degradation rates is proposed to aid the data filtering process when no baseline measurements exist. Finally, based on this experience, we propose a set of guidelines as a basis for a standardized approach to long-term performance assessment. C1 [Jordan, Dirk C.; Kurtz, Sarah R.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Jordan, DC (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM dirk.jordan@nrel.gov; Sarah.Kurtz@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX Manuscript received June 10, 2013; revised September 3, 2013; accepted September 8, 2013. Date of publication October 3, 2013; date of current version December 16, 2013. This work was supported by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 19 TC 14 Z9 14 U1 0 U2 8 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 317 EP 323 DI 10.1109/JPHOTOV.2013.2282741 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800049 ER PT J AU Johnston, S Guthrey, H Yan, F Zaunbrecher, K Al-Jassim, M Rakotoniaina, P Kaes, M AF Johnston, Steve Guthrey, Harvey Yan, Fei Zaunbrecher, Katherine Al-Jassim, Mowafak Rakotoniaina, Pati Kaes, Martin TI Correlating Multicrystalline Silicon Defect Types Using Photoluminescence, Defect-band Emission, and Lock-in Thermography Imaging Techniques SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Imaging; impurities; infrared imaging; photoluminescence; photovoltaic cells; silicon ID ENHANCED OXYGEN DIFFUSION; WAFER SOLAR-CELLS; PREBREAKDOWN SITES; ROOM-TEMPERATURE; LUMINESCENCE; BEHAVIOR AB A set of neighboring multicrystalline silicon wafers has been processed through different steps of solar cell manufacturing and then images were collected for characterization. The imaging techniques include band-to-band photoluminescence (PL), defect-band or subbandgap PL (subPL), and dark lock-in thermography (DLIT). Defect regions can be tracked from as-cut wafers throughout processing to the finished cells. The finished cell's defect regions detected by band-to-band PL imaging correlate well to diffusion length and quantum efficiency maps. The most detrimental defect regions, type A, also correlate well to reversebias breakdown areas as shown in DLIT images. These type A defect regions appear dark in band-to-band PL images, and have subPL emissions. The subPL of type A defects shows strong correlations to poor cell performance and high reverse breakdown at the starting wafer steps (as-cut and textured), but the subPL becomes relatively weak after antireflection coating (ARC) and on the finished cell. Type B defects are regions that have lower defect density but still show detrimental cell performance. After ARC, type B defects emit more intense subPL than type A regions; consequently, type B subPL also shows better correlation to cell performance at the starting wafer steps rather than at the ARC process step and in the finished cell. C1 [Johnston, Steve; Guthrey, Harvey; Zaunbrecher, Katherine; Al-Jassim, Mowafak] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Yan, Fei] Appl Mat Inc, Santa Clara, CA 95054 USA. [Zaunbrecher, Katherine] Colorado State Univ, Ft Collins, CO 80526 USA. [Rakotoniaina, Pati] Silicor Mat, San Jose, CA 95161 USA. [Kaes, Martin] Calisolar GmbH, D-12489 Berlin, Germany. RP Johnston, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM steve_johnston@nrel.gov; harvey.guthrey@nrel.gov; feiyan@gmail.com; kzaunbrecher@gmail.com; mowafak.aljassim@nrel.gov; pati.rakotoniaina@silicormaterials.com; martin.kaes@silicormaterials.com FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; American Recovery and Reinvestment Act FX Manuscript received June 10, 2013; revised August 16, 2013; accepted September 16, 2013. Date of publication October 17, 2013; date of current version December 16, 2013. This work was supported in part by the U.S. Department of Energy under Contract DE-AC36-08GO28308 with the National Renewable Energy Laboratory and also in part by the American Recovery and Reinvestment Act. NR 32 TC 9 Z9 9 U1 2 U2 26 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 348 EP 354 DI 10.1109/JPHOTOV.2013.2283575 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800053 ER PT J AU Johnson, BB Dhople, SV Cale, JL Hamadeh, AO Krein, PT AF Johnson, Brian B. Dhople, Sairaj V. Cale, James L. Hamadeh, Abdullah O. Krein, Philip T. TI Oscillator-Based Inverter Control for Islanded Three-Phase Microgrids SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Microgrids; oscillators; photovoltaic inverter control; synchronization ID DISTRIBUTED GENERATION SYSTEMS; INCREMENTAL-CONDUCTANCE MPPT; HIERARCHICAL CONTROL; CONTROL STRATEGY; PARALLEL; TRACKING; OPERATION; AC AB A control scheme is proposed for an islanded lowinertia three-phase inverter-based microgrid with a high penetration of photovoltaic (PV) generation resources. The output of each inverter is programmed to emulate the dynamics of a nonlinear oscillator. The virtual oscillators within each controller are implicitly coupled through the physical electrical network. The asymptotic synchronization of the oscillators can be guaranteed by design, and as a result, a stable power system emerges innately with no communication between the inverters. Time-domain switching-level simulation results for a 45-kW microgrid with 33% PV penetration demonstrate the merits of the proposed technique; in particular they show that the load voltage can be maintained between prescribed bounds in spite of variations in incident irradiance and step changes in the load. C1 [Johnson, Brian B.; Cale, James L.] Natl Renewable Energy Lab, Distributed Energy Syst Integrat Grp, Golden, CO 80401 USA. [Dhople, Sairaj V.] Univ Minnesota, Dept Elect & Comp Engn, Minneapolis, MN 55455 USA. [Hamadeh, Abdullah O.] MIT, Dept Mech Engn, Cambridge, MA 02139 USA. [Krein, Philip T.] Univ Illinois, Dept Elect & Comp Engn, Urbana, IL 61820 USA. RP Johnson, BB (reprint author), Natl Renewable Energy Lab, Distributed Energy Syst Integrat Grp, Golden, CO 80401 USA. EM brian.johnson@nrel.gov; sdhople@umn.edu; james.cale@nrel.gov; ahamadeh@mit.edu; krein@illinois.edu FU National Science Foundation; Grainger Center for Electric Machinery and Electromechanics at the University of Illinois; Global Climate and Energy Project at Stanford University FX Manuscript received June 10, 2013; revised July 24, 2013 and August 22, 2013; accepted August 28, 2013. Date of publication October 4, 2013; date of current version December 16, 2013. The work of B. B. Johnson was supported in part by a National Science Foundation Graduate Research Fellowship and in part by the Grainger Center for Electric Machinery and Electromechanics at the University of Illinois. The work of P. T. Krein was supported in part by the Global Climate and Energy Project at Stanford University. NR 39 TC 10 Z9 11 U1 0 U2 9 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2014 VL 4 IS 1 BP 387 EP 395 DI 10.1109/JPHOTOV.2013.2280953 PG 9 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 280NZ UT WOS:000329038800059 ER EF