FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Carretero-Genevrier, A Gazquez, J Magen, C Varela, M Ferain, E Puig, T Mestres, N Obradors, X AF Carretero-Genevrier, Adrian Gazquez, Jaume Magen, Cesar Varela, Maria Ferain, Etienne Puig, Teresa Mestres, Narcis Obradors, Xavier TI Chemical synthesis of oriented ferromagnetic LaSr-2 x 4 manganese oxide molecular sieve nanowires SO CHEMICAL COMMUNICATIONS LA English DT Article ID GROWTH; MULTIFERROICS; FILMS AB We report a chemical solution based method using nanoporous track-etched polymer templates for producing long and oriented LaSr-2 x 4 manganese oxide molecular sieve nanowires. Scanning transmission electron microscopy and electron energy loss spectroscopy analyses show that the nanowires are ferromagnetic at room temperature, single crystalline, epitaxially grown and self-aligned. C1 [Carretero-Genevrier, Adrian; Puig, Teresa; Mestres, Narcis; Obradors, Xavier] CSIC, Inst Ciencia Mat Barcelona ICMAB, Bellaterra 08193, Catalonia, Spain. [Gazquez, Jaume; Varela, Maria] Univ Complutense Madrid, Dept Fis Aplicada 3, E-28040 Madrid, Spain. [Gazquez, Jaume; Varela, Maria] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Magen, Cesar] Univ Zaragoza, Inst Nanociencia Aragon INA ARAID, Lab Microscopi Avanzadas LMA, Zaragoza 50018, Spain. [Ferain, Etienne] Catholic Univ Louvain, Inst Condensed Matter & Nanosci Bio & Soft Matter, B-1348 Louvain, Belgium. [Ferain, Etienne] It4ip SA, B-7180 Seneffe, Belgium. RP Mestres, N (reprint author), CSIC, Inst Ciencia Mat Barcelona ICMAB, Campus UAB, Bellaterra 08193, Catalonia, Spain. EM narcis.mestres@icmab.es RI Obradors, Xavier/A-8146-2012; Varela, Maria/H-2648-2012; Magen, Cesar/A-2825-2013; Mestres, Narcis/B-5305-2013; Gazquez, Jaume/C-5334-2012; Varela, Maria/E-2472-2014; Puig, Teresa/O-1077-2013; OI Mestres, Narcis/0000-0001-6468-4227; Gazquez, Jaume/0000-0002-2561-328X; Varela, Maria/0000-0002-6582-7004; Puig, Teresa/0000-0002-1873-0488; CARRETERO-GENEVRIER, Adrien/0000-0003-0488-9452 FU MICINN [MAT2008-01022, Consolider NANOSELECT CSD 2007-00042, FPI]; EU [HIPERCHEM, NMP4-CT2005-516858]; Generalitat de Catalunya [SGR 770, XaRMAE]; Office of Science, Materials Sciences and Engineering Division of the US Department of Energy; ERC [239739 STEMOX] FX We acknowledge the financial support from MICINN (MAT2008-01022, Consolider NANOSELECT CSD 2007-00042, and FPI), EU (HIPERCHEM, NMP4-CT2005-516858) and Generalitat de Catalunya (SGR 770 and XaRMAE). Work at ORNL was supported by the Office of Science, Materials Sciences and Engineering Division of the US Department of Energy (M. V.). J.G. is thankful for financial support from the ERC, grant #239739 STEMOX. NR 20 TC 7 Z9 7 U1 1 U2 15 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 50 BP 6223 EP 6225 DI 10.1039/c2cc31367g PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 948EQ UT WOS:000304486800004 PM 22576968 ER PT J AU Zeng, WQ Barabanschikov, A Wang, NY Lu, Y Zhao, JY Sturhahn, W Alp, EE Sage, JT AF Zeng, Weiqiao Barabanschikov, Alexander Wang, Ningyan Lu, Yi Zhao, Jiyong Sturhahn, Wolfgang Alp, E. Ercan Sage, J. Timothy TI Vibrational dynamics of oxygenated heme proteins SO CHEMICAL COMMUNICATIONS LA English DT Article ID MYOGLOBIN; OXIDASE; COPPER; SPECTROSCOPY AB Advanced spectroscopic techniques coupled with DFT calculations reveal the vibrational dynamics of the iron in stable dioxygen complexes with myoglobin and with a mutant engineered to model the catalytic site of heme-copper oxidases. The unprecedented level of detail will constrain computational modelling of reactions with oxygen. C1 [Zeng, Weiqiao; Barabanschikov, Alexander; Sage, J. Timothy] Northeastern Univ, Dept Phys, Boston, MA 02115 USA. [Zeng, Weiqiao; Barabanschikov, Alexander; Sage, J. Timothy] Northeastern Univ, Ctr Interdisciplinary Res Complex Syst, Boston, MA 02115 USA. [Wang, Ningyan; Lu, Yi] Univ Illinois, Dept Chem, Urbana, IL 61801 USA. [Zhao, Jiyong; Sturhahn, Wolfgang; Alp, E. Ercan] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Sage, JT (reprint author), Northeastern Univ, Dept Phys, Boston, MA 02115 USA. EM jtsage@neu.edu RI Zeng, Weiqiao/F-7628-2013; Barabanschikov, Alexander/L-3048-2013; Lu, Yi/B-5461-2010 OI Zeng, Weiqiao/0000-0002-0577-932X; Lu, Yi/0000-0003-1221-6709 FU National Science Foundation [CHE-1026369]; National Institutes of Health [GM-062211]; U.S. Department of Energy, Basic Energy Sciences, Office of Science [DEAC02-06CH11357] FX We acknowledge financial support from the National Science Foundation (CHE-1026369) and the National Institutes of Health (GM-062211), and thank I. Petrik for helpful comments. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Science, under Contract No. DEAC02-06CH11357. NR 18 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 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 51 BP 6340 EP 6342 DI 10.1039/c2cc31239e PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 949VY UT WOS:000304605700003 ER PT S AU Arbanas, G Bertulani, CA Dean, DJ Kerman, AK Roche, KJ AF Arbanas, G. Bertulani, C. A. Dean, D. J. Kerman, A. K. Roche, K. J. BE Krticka, M Becvar, F Kroll, J TI Extending the Kawai-Kerman-McVoy Statistical Theory of Nuclear Reactions to Intermediate Structure via Doorways SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC AB Kawai, Kerman, and McVoy have shown that a statistical treatment of many open channels that are coupled by direct reactions leads to modifications of the Hauser-Feshbach expression for energy-averaged cross section [Ann. of Phys. 75, 156 (1973)]. The energy averaging interval for this cross section is on the order of the width of single particle resonances, approximate to 1 MeV, revealing only a gross structure in the cross section. When the energy-averaging interval is decreased down to a width of a doorway state, approximate to 0 : 1 MeV, a so-called intermediate structure may be observed in cross sections. We extend the Kawai-Kerman-McVoy theory into the intermediate structure by leveraging a theory of doorway states developed by Feshbach, Kerman, and Lemmer [Ann. of Phys. 41, 230 (1967)]. As a by-product of the extension, an alternative derivation of the central result of the Kawai-Kerman-McVoy theory is suggested. We quantify the effect of the approximations used in derivation by performing numerical computations for a large set of compound nuclear states. C1 [Arbanas, G.; Dean, D. J.] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. [Bertulani, C. A.] Texas A&M Univ, Commerce, TX 75429 USA. [Kerman, A. K.] MIT, Cambridge, MA 02139 USA. [Kerman, A. K.] Univ Tennessee, Knoxville, TN USA. [Roche, K. J.] Univ Washington, Pacif NW Natl Lab, Seattle, WA 98195 USA. RP Arbanas, G (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. EM arbanasg@ornl.gov OI Dean, David/0000-0002-5688-703X FU U.S. Department of Energy (DOE) [DE-FC02-09ER41583] FX This work was supported by the U.S. Department of Energy (DOE) under Contract No. DE-FC02- 09ER41583 (UNEDF SciDAC Collaboration). NR 7 TC 1 Z9 1 U1 0 U2 4 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 07002 DI 10.1051/epjconf/20122107002 PG 7 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300026 ER PT S AU Baramsai, B Mitchell, GE Walker, CL Bredeweg, TA Couture, A Haight, RC Jandel, M O'Donnell, JM Rundberg, RS Ullmann, J Vieira, DJ Agvaanluvsan, U Dashdorj, D Tseren, T Becvar, F Krticka, M AF Baramsai, B. Mitchell, G. E. Walker, C. L. Bredeweg, T. A. Couture, A. Haight, R. C. Jandel, M. O'Donnell, J. M. Rundberg, R. S. Ullmann, J. Vieira, D. J. Agvaanluvsan, U. Dashdorj, D. Tseren, T. Becvar, F. Krticka, M. BE Krticka, M Becvar, F Kroll, J TI Neutron capture experiments with 4 pi DANCE Calorimeter SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC AB In recent years we have performed a series of neutron capture experiments with the DANCE detector array located at the Los Alamos Neutron Science Center. The radiative decay spectrum from the compound nucleus contains important information about nuclear structure and the reaction mechanism. The primary goals of the measurements are to obtain improved capture cross sections, to determine properties of the photon strength function, to improve neutron level densities and strength functions by determining the spin and parity of the capturing states. We shall present examples of our recent results. C1 [Baramsai, B.; Mitchell, G. E.; Walker, C. L.] N Carolina State Univ, Raleigh, NC 27695 USA. [Bredeweg, T. A.; Couture, A.; Haight, R. C.; Jandel, M.; O'Donnell, J. M.; Rundberg, R. S.; Ullmann, J.; Vieira, D. J.] Los Alamos Natl Lab, Los Alamos, NM USA. [Dashdorj, D.; Tseren, T.] MonAme Sci Res Ctr, Ulanbatar, Mongol Peo Rep. [Becvar, F.; Krticka, M.] Charles Univ Prague, Prague, Czech Republic. RP Baramsai, B (reprint author), N Carolina State Univ, Raleigh, NC 27695 USA. EM bbarams@ncsu.edu FU US DOE [DE-FG52-06NA29460, DE-FG02-97-ER41402, DE-AC52-07NA27344, DE-AC52-06NA25396] FX This work was supported in part by US DOE grants Nos. DE-FG52-06NA29460 and DE-FG02-97-ER41402 and performed under the auspices of the U.S. DOE under contracts Nos. DE-AC52-07NA27344 and DE-AC52-06NA25396. NR 9 TC 0 Z9 0 U1 1 U2 3 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 03002 DI 10.1051/epjconf/20122103002 PG 6 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300008 ER PT S AU Bouland, O Lynn, JE Talou, P AF Bouland, Olivier Lynn, J. Eric Talou, Patrick BE Krticka, M Becvar, F Kroll, J TI Analysis of the (n,f) Reaction in the Plutonium Isotopes SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID NUCLEAR-SCIENCE; FISSION; LIBRARY; BARRIER AB This paper describes the modified Hauser-Feshbach formalism used to compute accurately fission cross sections for low-energy neutrons (from a few keV up to 5.5 MeV) in presence of intermediate structure in the second well. Application to the large plutonium isotope family (236 to 244) has been made with in particular reliable predictions of the cross sections of the short-lived nuclides. Special attention is paid to the choice of the model parameters entering in the calculations. C1 [Bouland, Olivier] SPRC, DER, DEN, Phys Studies Lab,CEA, F-13108 Cadarache, Saint Paul Lez, France. [Lynn, J. Eric; Talou, Patrick] Los Alamos Natl Lab, T 2 Nucl Theory, Los Alamos, NM 87545 USA. RP Bouland, O (reprint author), SPRC, DER, DEN, Phys Studies Lab,CEA, F-13108 Cadarache, Saint Paul Lez, France. EM olivier.bouland@cea.fr NR 20 TC 0 Z9 0 U1 0 U2 1 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 08004 DI 10.1051/epjconf/20122108004 PG 12 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300033 ER PT S AU Boutoux, G Jurado, B Meot, V Roig, O Aiche, M Mathieu, L Barreau, G Capellan, N Companis, I Czajkowski, S Burke, JT Bauge, E Daugas, JM Faul, T Gaudefroy, L Morel, P Pillet, N Romain, P Taieb, J Theroine, C Derkx, X Serot, O Matea, I Tassan-Got, L Gunsing, F AF Boutoux, G. Jurado, B. Meot, V. Roig, O. Aiche, M. Mathieu, L. Barreau, G. Capellan, N. Companis, I. Czajkowski, S. Burke, J. T. Bauge, E. Daugas, J. M. Faul, T. Gaudefroy, L. Morel, P. Pillet, N. Romain, P. Taieb, J. Theroine, C. Derkx, X. Serot, O. Matea, I. Tassan-Got, L. Gunsing, F. BE Krticka, M Becvar, F Kroll, J TI Neutron-induced cross sections of short-lived nuclei via the surrogate reaction method SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID FISSION AB The measurement of neutron-induced cross sections of short-lived nuclei is extremely difficult due to the radioactivity of the samples. The surrogate reaction method is an indirect way of determining cross sections for nuclear reactions that proceed through a compound nucleus. This method presents the advantage that the target material can be stable or less radioactive than the material required for a neutron-induced measurement. We have successfully used the surrogate reaction method to extract neutron-induced fission cross sections of various short-lived actinides. In this work, we investigate whether this technique can be used to determine neutron-induced capture cross sections in the rare-earth region. C1 [Boutoux, G.; Jurado, B.; Aiche, M.; Mathieu, L.; Barreau, G.; Capellan, N.; Companis, I.; Czajkowski, S.] Univ Bordeaux 1, CNRS, IN2P3, CENBG, Chemin Solarium,BP 120, F-33175 Gradignan, France. [Meot, V.; Roig, O.; Bauge, E.; Daugas, J. M.; Faul, T.; Gaudefroy, L.; Morel, P.; Pillet, N.; Romain, P.; Taieb, J.; Theroine, C.] CEA, DAM, DIF, F-91297 Arpajon, France. [Burke, J. T.] LLNL, Livermore, CA 94550 USA. [Derkx, X.] GANIL, F-14076 Caen, France. [Serot, O.] CEN Cadarache, DEN, DER, SPRC,LEPh, F-13108 St Paul Les Durance, France. [Matea, I.; Tassan-Got, L.] Univ Paris 11, CNRS IN2P3, IPN, F-91405 Orsay, France. [Gunsing, F.] CEA Saclay, DSM, DAPNIA, SPhN, F-91191 Gif Sur Yvette, France. RP Boutoux, G (reprint author), Univ Bordeaux 1, CNRS, IN2P3, CENBG, Chemin Solarium,BP 120, F-33175 Gradignan, France. RI Burke, Jason/I-4580-2012 FU CNRS program PACEN/GEDEPEON; EURATOM programs EFNUDAT [FP6-036434]; ANDES (Accurate Nuclear Data for nuclear Energy Sustainability) [FP7-249671] FX We would like to express our gratitude to M.-G. Porquet and the SIDONIE facility of the CSNSM for providing the 174Yb targets. This work is supported by the CNRS program PACEN/GEDEPEON and the EURATOM programs EFNUDAT (European Facilities for Nuclear Data Measurements) contract no FP6-036434 and ANDES (Accurate Nuclear Data for nuclear Energy Sustainability) contract no FP7-249671. NR 16 TC 0 Z9 0 U1 0 U2 5 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 01002 DI 10.1051/epjconf/20122101002 PG 12 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300002 ER PT S AU Escher, JE Burke, JT Dietrich, FS Ressler, JJ Scielzo, ND Thompson, IJ AF Escher, J. E. Burke, J. T. Dietrich, F. S. Ressler, J. J. Scielzo, N. D. Thompson, I. J. BE Krticka, M Becvar, F Kroll, J TI Neutron-capture cross sections from indirect measurements SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID INPUT AB Cross sections for compound-nuclear reactions reactions play an important role in models of astrophysical environments and simulations of the nuclear fuel cycle. Providing reliable cross section data remains a formidable task, and direct measurements have to be complemented by theoretical predictions and indirect methods. The surrogate nuclear reactions method provides an indirect approach for determining cross sections for reactions on unstable isotopes, which are difficult or impossible to measure otherwise. Current implementations of the method provide useful cross sections for (n,f) reactions, but need to be improved upon for applications to capture reactions. C1 [Escher, J. E.; Burke, J. T.; Dietrich, F. S.; Ressler, J. J.; Scielzo, N. D.; Thompson, I. J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Escher, JE (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM escher1@llnl.gov RI Escher, Jutta/E-1965-2013; Burke, Jason/I-4580-2012 NR 24 TC 0 Z9 0 U1 2 U2 5 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 01001 DI 10.1051/epjconf/20122101001 PG 11 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300001 ER PT S AU Firestone, RB AF Firestone, Richard B. BE Krticka, M Becvar, F Kroll, J TI Analysis of statistical model properties from discrete nuclear structure data SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID WIDTHS AB Experimental M1, E1, and E2 photon strengths have been compiled from experimental data in the Evaluated Nuclear Structure Data File (ENSDF) and the Evaluated Gamma-ray Activation File (EGAF). Over 20,000 Weisskopf reduced transition probabilities were recovered from the ENSDF and EGAF databases. These transition strengths have been analyzed for their dependence on transition energies, initial and final level energies, spin/parity dependence, and nuclear deformation. ENSDF BE1W values were found to increase exponentially with energy, possibly consistent with the Axel-Brink hypothesis, although considerable excess strength observed for transitions between 4-8 MeV. No similar energy dependence was observed in EGAF or ARC data. BM1W average values were nearly constant at all energies above 1 MeV with substantial excess strength below 1 MeV and between 4-8 MeV. BE2W values decreased exponentially by a factor of 1000 from 0 to 16 MeV. The distribution of ENSDF transition probabilities for all multipolarities could be described by a lognormal statistical distribution. BE1W, BM1W, and BE2W strengths all increased substantially for initial transition level energies between 4-8 MeV possibly due to dominance of spin-flip and Pygmy resonance transitions at those excitations. Analysis of the average resonance capture data indicated no transition probability dependence on final level spins or energies between 0-3 MeV. The comparison of favored to unfavored transition probabilities for odd-Aorodd-Z targets indicated only partial support for the expected branching intensity ratios with many unfavored transitions having nearly the same strength as favored ones. Average resonance capture BE2W transition strengths generally increased with greater deformation. Analysis of ARC data suggest that there is a large E2 admixture in M1 transitions with the mixing ratio delta approximate to 1:0. The ENSDF reduced transition strengths were considerably stronger than those derived from capture gamma ray data implying that those data are strongly biased by favored, unhindered transitions. C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Firestone, RB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM rbfirestone@lbl.gov OI Firestone, Richard/0000-0003-3833-5546 NR 13 TC 0 Z9 0 U1 0 U2 0 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 04007 DI 10.1051/epjconf/20122104007 PG 15 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300019 ER PT S AU Hurst, AM Firestone, RB Sleaford, BW Summers, NC Revay, Z Szentmiklosi, L Belgya, T Basunia, MS Capote, R Choi, H Dashdorj, D Escher, J Krticka, M Nichols, A AF Hurst, A. M. Firestone, R. B. Sleaford, B. W. Summers, N. C. Revay, Zs Szentmiklosi, L. Belgya, T. Basunia, M. S. Capote, R. Choi, H. Dashdorj, D. Escher, J. Krticka, M. Nichols, A. BE Krticka, M Becvar, F Kroll, J TI Thermal Neutron Capture onto the Stable Tungsten Isotopes SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC AB Thermal neutron-capture measurements of the stable tungsten isotopes have been carried out using the guided thermal-neutron beam at the Budapest Reactor. Prompt singles spectra were collected and analyzed using the HYPERMET gamma-ray analysis software package for the compound tungsten systems W-183, W-184, and W-187, prepared from isotopically-enriched samples of W-182, W-183, and W-186, respectively. These new data provide both confirmation and new insights into the decay schemes and structure of the tungsten isotopes reported in the Evaluated Gamma-ray Activation File based upon previous elemental analysis. The experimental data have also been compared to Monte Carlo simulations of gamma-ray emission following the thermal neutron-capture process using the statistical-decay code DICEBOX. Together, the experimental cross sections and modeled-feeding contribution from the quasi continuum, have been used to determine the total radiative thermal neutron-capture cross sections for the tungsten isotopes and provide improved decay-scheme information for the structural-and neutron-data libraries. C1 [Hurst, A. M.; Firestone, R. B.; Basunia, M. S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Sleaford, B. W.; Summers, N. C.; Escher, J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Revay, Zs; Szentmiklosi, L.; Belgya, T.] Inst Isotope & Surface Chem, H-1525 Budapest, Hungary. [Capote, R.; Nichols, A.] IAEA, Nucl Data Sect, NAPC, A-1400 Vienna, Austria. [Choi, H.] Seoul Natl Univ, Seoul 151742, South Korea. [Dashdorj, D.] North Carolina State Univ, Raleigh, NC 27695 USA. [Krticka, M.] Charles Univ Prague, Fac Math & Phys, CZ-18000 Prague 8, Czech Republic. RP Hurst, AM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM AMHurst@lbl.gov RI Escher, Jutta/E-1965-2013; Capote Noy, Roberto/M-1245-2014; Szentmiklosi, Laszlo/F-5362-2015; OI Capote Noy, Roberto/0000-0002-1799-3438; Szentmiklosi, Laszlo/0000-0001-7747-8545; Firestone, Richard/0000-0003-3833-5546 NR 9 TC 1 Z9 1 U1 0 U2 8 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 10005 DI 10.1051/epjconf/20122110005 PG 4 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300048 ER PT S AU Kawano, T Talou, P Chadwick, MB AF Kawano, T. Talou, P. Chadwick, M. B. BE Krticka, M Becvar, F Kroll, J TI Monte Carlo Simulation for Statistical Decay of Compound Nucleus SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID PARTICLE; FORMULA; MODEL AB We perform Monte Carlo simulations for neutron and gamma-ray emissions from a compound nucleus based on the Hauser-Feshbach statistical theory. This Monte Carlo Hauser-Feshbach (MCHF) method calculation, which gives us correlated information between emitted particles and gamma-rays. It will be a powerful tool in many applications, as nuclear reactions can be probed in a more microscopic way. We have been developing the MCHF code, CGM, which solves the Hauser-Feshbach theory with the Monte Carlo method. The code includes all the standard models that used in a standard Hauser-Feshbach code, namely the particle transmission generator, the level density module, interface to the discrete level database, and soon. CGM can emit multiple neutrons, as long as the excitation energy of the compound nucleus is larger than the neutron separation energy. The gamma-ray competition is always included at each compound decay stage, and the angular momentum and parity are conserved. Some calculations for a fission fragment Xe-140 are shown as examples of the MCHF method, and the correlation between the neutron and gamma-ray is discussed. C1 [Kawano, T.; Talou, P.; Chadwick, M. B.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Kawano, T (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM kawano@lanl.gov NR 15 TC 2 Z9 2 U1 0 U2 1 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 04001 DI 10.1051/epjconf/20122104001 PG 10 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300013 ER PT S AU Kroll, J Baramsai, B Becker, JA Becvar, F Bredeweg, TA Couture, A Chyzh, A Dashdorj, D Haight, RC Jandel, M Krticka, M Mitchell, GE O'Donnell, JM Parker, W Rundberg, RS Ullmann, JL Vieira, DJ Walker, CL Wilhelmy, JB Wouters, JM Wu, CY AF Kroll, J. Baramsai, B. Becker, J. A. Becvar, F. Bredeweg, T. A. Couture, A. Chyzh, A. Dashdorj, D. Haight, R. C. Jandel, M. Krticka, M. Mitchell, G. E. O'Donnell, J. M. Parker, W. Rundberg, R. S. Ullmann, J. L. Vieira, D. J. Walker, C. L. Wilhelmy, J. B. Wouters, J. M. Wu, C. Y. BE Krticka, M Becvar, F Kroll, J TI Scissors Mode in Gd Nuclei SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID ELECTRON-SCATTERING; DEFORMED-NUCLEI; EXCITATION MODE; GAMMA-CASCADES; DANCE ARRAY; CAPTURE; GD-156; STRENGTH; DETECTOR; ER-168 AB Spectra of gamma rays following neutron capture at isolated resonances of 6 stable Gd isotopes were measured with highly segmented BaF2 detector DANCE at the Los Alamos LANSCE spallation neutron source. The main emphasis was put on studying the gamma-cascade decay of neutron resonances to get unique information on photon strength. An analysis of the accumulated gamma-ray spectra within the extreme statistical model leads to an inescapable conclusion that scissors mode resonances are built not only on the groundstate, but also on excited levels in all product nuclei studied. The results on summed B(M1)up arrow strength and energy of the scissors mode are compared with systematics of scissors mode parameters for the ground-state transitions deduced from nuclear resonance fluorescence measurements. A specific feature of our experiments is the investigation of scissors mode of odd nuclei, for which the nuclear resonance fluorescence provides only limited information. C1 [Kroll, J.; Becvar, F.; Krticka, M.] Charles Univ Prague, CZ-18000 Prague 8, Czech Republic. [Baramsai, B.; Chyzh, A.; Dashdorj, D.; Mitchell, G. E.; Walker, C. L.] North Carolina State Univ, Raleigh, NC 27695 USA. [Baramsai, B.; Chyzh, A.; Dashdorj, D.; Mitchell, G. E.; Walker, C. L.] Triangle Univ Nucl Lab, Durham, NC 27708 USA. [Becker, J. A.; Chyzh, A.; Dashdorj, D.; Parker, W.; Wu, C. Y.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Bredeweg, T. A.; Couture, A.; Haight, R. C.; Jandel, M.; O'Donnell, J. M.; Rundberg, R. S.; Ullmann, J. L.; Vieira, D. J.; Wilhelmy, J. B.; Wouters, J. M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Kroll, J (reprint author), Charles Univ Prague, CZ-18000 Prague 8, Czech Republic. EM kroll@ipnp.troja.mff.cuni.cz FU U. S. Department of Energy [DE-FG52-09NA29460, DE-FG02-97-ER41042]; U. S. Department of Energy at Los Alamos National Laboratory by the Los Alamos National Security, LLC [DE-AC52-06NA25396]; Lawrence Livermore National Laboratory by the Lawrence Livermore National Security, LLC [DE-AC52-07NA27344]; Ministry of Education of the Czech Republic [MSM 0021620859, INGO LA08015]; Charles University in Prague [SVV-2011-263309] FX This work was supported in part by the U. S. Department of Energy Grants No. DE-FG52-09NA29460 and No. DE-FG02-97-ER41042. This work benefited from the use of the LANSCE accelerator and was performed under the auspices of the U. S. Department of Energy at Los Alamos National Laboratory by the Los Alamos National Security, LLC under Contract No. DE-AC52-06NA25396 and at the Lawrence Livermore National Laboratory by the Lawrence Livermore National Security, LLC under Contract No. DE-AC52-07NA27344. It was also supported by the research plans MSM 0021620859, and INGO LA08015 of the Ministry of Education of the Czech Republic, and grant SVV-2011-263309 of the Charles University in Prague. NR 34 TC 4 Z9 4 U1 3 U2 7 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 04005 DI 10.1051/epjconf/20122104005 PG 13 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300017 ER PT S AU Kunieda, S Kawano, T Chadwick, MB Fukahori, T Watanabe, Y AF Kunieda, S. Kawano, T. Chadwick, M. B. Fukahori, T. Watanabe, Y. BE Krticka, M Becvar, F Kroll, J TI Clustering Pre-equilibrium Model Analysis for Nucleon-induced Alpha-particle Spectra up to 200 MeV SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID GRIFFIN MODEL; EMISSION; DEPENDENCE; ENERGIES; CO-59 AB The clustering exciton model of Iwamoto and Harada is applied to the analysis of pre-equilibrium (N; x alpha) energy spectra for medium-to-heavy nuclei up to 200 MeV. In this work, we calculate alpha-particle formation factors without any approximations that appear in the original model. The clustering process is also considered in both the primary and second pre-equilibrium emissions. We optimize the exciton and the clustering model parameters simultaneously by looking at the experimental (N; xN) and (N; x alpha) energy spectra. The experimental alpha-particle spectra are well reproduced with a unique set of clustering model parameters, which is independent of incident neutrons/protons. The present analysis also implies that the clustering model parameter is not so different between the medium and heavy nuclei. Our calculations reproduce experimental data generally well up to the incident energy of similar to 150 MeV, but underestimations are seen above this energy. C1 [Kunieda, S.; Kawano, T.; Chadwick, M. B.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Kunieda, S.; Fukahori, T.] Nucl Data Ctr, Japan Atom Energy Agcy, Tokai, Ibaraki 3191195, Japan. [Watanabe, Y.] Kyushu Univ, Dept Adv Energy Engn Sci, Kasuga, Fukuoka 8168580, Japan. RP Kunieda, S (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM kunieda.satoshi@jaea.go.jp FU National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX One of the authors S. Kunieda thanks Los Alamos National Laboratory for the hospitality during his stay. He is also grateful to Dr. S. Okajima of Japan Atomic Energy Agency who encouraged this study. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. NR 18 TC 1 Z9 1 U1 0 U2 1 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 09003 DI 10.1051/epjconf/20122109003 PG 8 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300042 ER PT S AU Moretto, LG Elliott, JB Lake, PT Phair, L AF Moretto, L. G. Elliott, J. B. Lake, P. T. Phair, L. BE Krticka, M Becvar, F Kroll, J TI Nuclear matter phase diagram from compound nucleus decay SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID MULTIFRAGMENTATION; MODEL; REDUCIBILITY; TRANSITION; SIMULATION; CLUSTERS; DYNAMICS; BARRIERS; GOLD; HOT AB The finite size of nuclei and the Coulomb interaction make it difficult to describe systems interacting through the strong force into thermodynamic terms. Our task is to extract the phase diagram of the theoretical infinite symmetrical uncharged nuclear matter from experiments of nuclear collisions where the systems are neither infinite, symmetrical, nor uncharged. Decay yields from such experiments are translated into coexistence densities and pressures by use of Fisher's droplet model. This method is tested on model systems such as the Ising model and a system of particles interacting via the Lennard-Jones potential. The specific problems inherent to nuclear reactions are considered. These include finite size effects, Coulomb repulsion, and the lack of a physical vapor in contact with a decaying system. Experimental data of compound nucleus experiments are studied within this framework, which is also shown to extend to higher energy reactions. Finally, the phase diagram of nuclear matter is extracted. C1 [Moretto, L. G.; Lake, P. T.; Phair, L.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Elliott, J. B.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Moretto, LG (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM lgmoretto@lbl.gov NR 43 TC 0 Z9 0 U1 0 U2 2 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 08009 DI 10.1051/epjconf/20122108009 PG 14 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300038 ER PT S AU Randrup, J Moller, P Sierk, AJ AF Randrup, Jorgen Moeller, Peter Sierk, Arnold J. BE Krticka, M Becvar, F Kroll, J TI Brownian shape motion: Fission fragment mass distributions SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID NUCLEAR-FISSION; HEAVY; BARRIERS; DISINTEGRATION; COLLISIONS; STABILITY; ELEMENTS; MODEL AB It was recently shown that remarkably accurate fission-fragment mass distributions can be obtained by treating the nuclear shape evolution as a Brownian walk on previously calculated five-dimensional potential-energy surfaces; the current status of this novel method is described here. C1 [Randrup, Jorgen] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Moeller, Peter; Sierk, Arnold J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Randrup, J (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM JRandrup@LBL.gov OI Moller, Peter/0000-0002-5848-3565 FU Office of Nuclear Physics in the U.S. Department of Energy's Office of Science [DE-AC02-05CH11231]; JUSTIPEN/UT [DE-FG02- 06ER41407]; National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396] FX This work was supported by the Office of Nuclear Physics in the U.S. Department of Energys Office of Science under Contract DE-AC02-05CH11231 (JR) and JUSTIPEN/UT grant DE-FG02- 06ER41407 (PM), and by the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396 (PM & AJS). NR 28 TC 0 Z9 0 U1 0 U2 2 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 08006 DI 10.1051/epjconf/20122108006 PG 8 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300035 ER PT S AU Talou, P Becker, B Kawano, T Danon, Y AF Talou, Patrick Becker, Bjorn Kawano, Toshihiko Danon, Yaron BE Krticka, M Becvar, F Kroll, J TI Monte Carlo Hauser-Feshbach Modeling of Prompt Fission Neutrons and Gamma Rays SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID NUCLEAR-LEVEL DENSITIES; FORMULA; CF-252 AB The decay of fission fragments is studied through Monte Carlo Hauser-Feshbach model calculations taking into account the competition between the emissions of prompt fission neutrons and gamma rays. The importance of initial excitation energy and spin distribution in the primary light and heavy fragments is demonstrated through comparison with experimental data. Excitation energy sorting mechanisms at scission are discussed in the light of these advanced simulations. Preliminary results on prompt fission gamma rays are also reported. C1 [Talou, Patrick; Kawano, Toshihiko] Los Alamos Natl Lab, Nucl Theory Grp, T-2, Los Alamos, NM 87545 USA. [Becker, Bjorn; Danon, Yaron] Rensselaer Polytech Inst, Gaertner LINAC Lab, Troy, NY 12180 USA. RP Talou, P (reprint author), Los Alamos Natl Lab, Nucl Theory Grp, T-2, Los Alamos, NM 87545 USA. EM talou@lanl.gov OI Becker, Bjorn/0000-0001-6821-1873 NR 26 TC 3 Z9 3 U1 0 U2 0 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 08003 DI 10.1051/epjconf/20122108003 PG 11 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300032 ER PT S AU Vogt, R Randrup, J AF Vogt, R. Randrup, J. BE Krticka, M Becvar, F Kroll, J TI Applications of Event-by-Event Fission Modeling with FREYA SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID NEUTRON-INDUCED FISSION; PROMPT NEUTRONS; FRAGMENTS; ENERGY; MASS; MULTIPLICITY; PU-239 AB The recently developed code FREYA (Fission Reaction Event Yield Algorithm) generates large samples of complete fission events, consisting of two receding product nuclei as well as a number of neutrons and photons, all with complete kinematic information. Thus it is possible to calculate arbitrary correlation observables whose behavior may provide unique insight into the fission process. We first discuss the present status of FREYA, which has now been extended to include spontaneous fission. Concentrating on Pu-239(nth, f), Pu-240(sf) and Cf-252(sf), we discuss the neutron multiplicity correlations, the dependence of the neutron energy spectrum on the neutron multiplicity, and the relationship between the fragment kinetic energy and the number of neutrons and their energies. We also suggest novel fission observables that could be measured with modern detectors. C1 [Vogt, R.] Lawrence Livermore Natl Lab, Div Phys, Livermore, CA 94551 USA. [Vogt, R.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA. [Randrup, J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. RP Vogt, R (reprint author), Lawrence Livermore Natl Lab, Div Phys, Livermore, CA 94551 USA. EM vogt2@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; National Science Foundation [NSF PHY-0555660]; U.S. Department of Energy by Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; US Department of Energy National Nuclear Security Administration Office of Nonproliferation and Verification Research and Development FX We acknowledge helpful discussions with A. Bernstein and C. Hagmann. The work of R.V. was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The work of R.V. was also supported in part by the National Science Foundation Grant NSF PHY-0555660. The work of J.R. was performed under the auspices of the U.S. Department of Energy by Lawrence Berkeley National Laboratory under Contract DE-AC02-05CH11231. This research is also supported by the US Department of Energy National Nuclear Security Administration Office of Nonproliferation and Verification Research and Development. NR 23 TC 1 Z9 1 U1 0 U2 1 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 08007 DI 10.1051/epjconf/20122108007 PG 9 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300036 ER PT S AU Wieleczko, JP Ademard, G Mazurek, K Schmitt, C Bonnet, E Chbihi, A Frankland, JD del Campo, JG La Commara, M Vigilante, M Rosato, E Spadaccini, G Beck, C Barlini, S Borderie, B Bougault, R Dayras, R De Angelis, G De Sanctis, J Kravchuk, VL Lautesse, P Le Neindre, N D'Onofrio, A Parlog, M Pierroutsakou, D Romoli, M Roy, R AF Wieleczko, J. P. Ademard, G. Mazurek, K. Schmitt, C. Bonnet, E. Chbihi, A. Frankland, J. D. del Campo, J. Gomez La Commara, M. Vigilante, M. Rosato, E. Spadaccini, G. Beck, C. Barlini, S. Borderie, B. Bougault, R. Dayras, R. De Angelis, G. De Sanctis, J. Kravchuk, V. L. Lautesse, P. Le Neindre, N. D'Onofrio, A. Parlog, M. Pierroutsakou, D. Romoli, M. Roy, R. BE Krticka, M Becvar, F Kroll, J TI Asymmetric Fission in the Kr-78+Ca-40 reactions at 5.5 MeV/nucleon SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID COMPLEX FRAGMENT EMISSION; EXCITATION-FUNCTIONS; ROTATING NUCLEI; BARRIERS; MODEL; ENERGIES; RANGE AB The cross section, kinetic energy distribution and angular distribution of fragments with atomic number 3 <= Z <= 28 emitted in the reaction Kr-78 + Ca-40 at the bombarding energy of 5.5 MeV/nucleon and coincidence between light charged particles and fragments were measured by means of the 4 pi-INDRA array to study the decay mechanism of medium mass excited nucleus. Global features indicate a high degree of relaxation and are compatible with a binary fission from compound nucleus. The mean value of the kinetic energy distributions of fragments indicates dominance of Coulomb interaction, while the width of the distribution signals large fluctuations. Inclusive cross-section distributions of fragments with charge 3 <= Z <= 28 are bell-shaped and a strong even-odd-staggering (o-e-s) is observed for 3 <= Z <= 12. Coincidence measurements suggest that the light partners in very asymmetric fission are emitted at excitation energies below the particle emission thresholds. Data were confronted to the predictions of statistical model describing the decay of compound nuclei by emission of light particles and fragments. Calculations assuming spherical fission fragments and finite-range liquid drop fission barriers are not able to explain the experimental features. Attempts have been made to improve the agreement with experimental data. The analysis indicates the strong influence of the shape parameterization of the potential energy surface in describing the fission process of intermediate mass compound nuclei. C1 [Wieleczko, J. P.; Ademard, G.; Mazurek, K.; Schmitt, C.; Bonnet, E.; Chbihi, A.; Frankland, J. D.] GANIL, CEA, DSM, CNRS,IN2P3, Bvd H Becquerel, F-14076 Caen, France. [del Campo, J. Gomez] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [La Commara, M.; Vigilante, M.; Rosato, E.; Spadaccini, G.] Univ Naples Federico II, Dipartimento Sci Fis, I-80126 Naples, Italy. [La Commara, M.; Vigilante, M.; Rosato, E.; Spadaccini, G.; Pierroutsakou, D.; Romoli, M.] Ist Nazl Fis Nucl, Sezione Napoli, I-80126 Naples, Italy. [Beck, C.] Univ Strasbourg, CNRS, IN2P3, IPHC, F-67037 Strasbourg, France. [Barlini, S.] Ist Nazl Fis Nucl, Sezione Firenze, I-50125 Florence, Italy. [Borderie, B.] Univ Paris 11, CNRS, IN2P3, IPNO, F-91406 Orsay, France. [Bougault, R.; Le Neindre, N.; Parlog, M.] ENSICAEN & Univ, CNRS, IN2P3, LPC, F-14050 Caen, France. [Dayras, R.] CEA Saclay, SPhN, IRFU, CEA, F-91191 Gif Sur Yvette, France. [De Angelis, G.; Kravchuk, V. L.] Ist Nazl Fis Nucl, Lab Nazl Legnaro, I-35020 Legnaro, Italy. [De Sanctis, J.] Ist Nazl Fis Nucl, Sezione Bologna, I-40127 Bologna, Italy. [Lautesse, P.] CNRS, IN2P3, IPNL, F-69622 Villeurbanne, France. [Roy, R.] Univ Laval, Phys Nucl Lab, Quebec City, PQ, Canada. [D'Onofrio, A.] Seconda Univ Napoli, Dipartimento Sci Ambientali, I-81100 Caserta, Italy. RP Wieleczko, JP (reprint author), GANIL, CEA, DSM, CNRS,IN2P3, Bvd H Becquerel, F-14076 Caen, France. EM wieleczko@ganil.fr RI Frankland, John/I-4768-2013; spadaccini, giulio/K-7633-2015 OI Frankland, John/0000-0002-4907-5041; spadaccini, giulio/0000-0002-6327-432X NR 27 TC 0 Z9 0 U1 1 U2 7 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 02001 DI 10.1051/epjconf/20122102001 PG 10 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300004 ER PT S AU Wilson, JN Gunsing, F Bernstein, L Burger, A Gorgen, A Guttormssen, M Larsen, AC Mansouri, P Renstrom, T Rose, SJ Siem, S Wiedeking, M Wiborg, T AF Wilson, J. N. Gunsing, F. Bernstein, L. Buerger, A. Goergen, A. Guttormssen, M. Larsen, A-C. Mansouri, P. Renstrom, T. Rose, S. J. Siem, S. Wiedeking, M. Wiborg, T. BE Krticka, M Becvar, F Kroll, J TI Level Densities in the actinide region and indirect n,gamma cross section measurements using the surrogate method SO CNR*11 - THIRD INTERNATIONAL WORKSHOP ON COMPOUND NUCLEAR REACTIONS AND RELATED TOPICS SE EPJ Web of Conferences LA English DT Proceedings Paper CT 3rd International Workshop on Compound Nuclear Reactions and Related Topics (CNR) CY SEP 19-23, 2011 CL Prague, CZECH REPUBLIC ID YB-172 AB Results from a program of measurements of level densities and gamma ray strength functions in the actinide region are presented. Experiments at the Oslo cyclotron involving the Cactus/Siri detectors and Th-232(d,x) and Th-232(He-3,x) reactions were carried out to help answer the question of which level density model is the most appropriate for actinide nuclei, since it will have an impact on cross section calculations important for reactor physics simulations. A new technique for extracting level densities and gamma ray strength functions from particle-gamma coincidence data is proposed and results from the development of this technique are presented. In addition, simultaneous measurements of compound nuclear gamma decay probabilities have been performed for the key thorium cycle nuclei Th-233, Th-231 and Pa-232 up to around 1MeV above the neutron binding energy and have enabled extraction of indirect neutron induced capture cross sections for the Th-232, Pa-231 and Th-230 nuclei using the surrogate reaction method. Since the neutron capture cross section for Th-232 is already well known from direct measurements a comparison provides a stringent test of the applicability of the surrogate technique in the actinide region. C1 [Wilson, J. N.] Inst Phys Nucl, BP 100,15 Rue G Clemenceau, F-91406 Orsay, France. [Gunsing, F.] CEA Saclay, DSM, IRFU, F-91191 Gif Sur Yvette, France. [Buerger, A.; Goergen, A.; Guttormssen, M.; Larsen, A-C.; Mansouri, P.; Renstrom, T.; Rose, S. J.; Siem, S.; Wiborg, T.] Univ Oslo, Dept Phys, N-0316 Oslo, Norway. [Bernstein, L.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Wiedeking, M.] Themba LABS, Somerset West 7129, South Africa. RP Wilson, JN (reprint author), Inst Phys Nucl, BP 100,15 Rue G Clemenceau, F-91406 Orsay, France. EM wilson@ipno.in2p3.fr RI Larsen, Ann-Cecilie/C-8742-2014 OI Larsen, Ann-Cecilie/0000-0002-2188-3709 NR 13 TC 1 Z9 1 U1 2 U2 5 PU E D P SCIENCES PI CEDEX A PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE SN 2100-014X J9 EPJ WEB CONF PY 2012 VL 21 AR 01003 DI 10.1051/epjconf/20122101003 PG 6 WC Physics, Nuclear SC Physics GA BAL14 UT WOS:000304527300003 ER PT S AU Kelley, S Goldberg, M Magdon-Ismail, M Mertsalov, K Wallace, A AF Kelley, Stephen Goldberg, Mark Magdon-Ismail, Malik Mertsalov, Konstantin Wallace, Al BE Thai, MT Pardalos, PM TI Defining and Discovering Communities in Social Networks SO HANDBOOK OF OPTIMIZATION IN COMPLEX NETWORKS: THEORY AND APPLICATIONS SE Springer Series in Optimization and Its Applications LA English DT Article; Book Chapter ID COMPLEX NETWORKS; IDENTIFICATION; FUZZY C1 [Kelley, Stephen] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. [Goldberg, Mark; Magdon-Ismail, Malik; Mertsalov, Konstantin; Wallace, Al] Rensselaer Polytech Inst, Troy, NY USA. RP Kelley, S (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37830 USA. EM kelleyjs@ornl.gov NR 27 TC 3 Z9 3 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 1931-6828 BN 978-1-4614-0753-9 J9 SPRINGER SER OPTIM A PY 2012 VL 57 BP 139 EP 168 DI 10.1007/978-1-4614-0754-6_6 D2 10.1007/978-1-4614-0754-6 PG 30 WC Operations Research & Management Science; Mathematics, Applied; Telecommunications SC Operations Research & Management Science; Mathematics; Telecommunications GA BYU16 UT WOS:000300341200006 ER PT J AU Miller-Jensen, K Dey, SS Pham, N Foley, JE Arkin, AP Schaffer, DV AF Miller-Jensen, Kathryn Dey, Siddharth S. Pham, Nhung Foley, Jonathan E. Arkin, Adam P. Schaffer, David V. TI Chromatin accessibility at the HIV LTR promoter sets a threshold for NF-kappa B mediated viral gene expression SO INTEGRATIVE BIOLOGY LA English DT Article ID IMMUNODEFICIENCY-VIRUS TYPE-1; LONG TERMINAL REPEAT; TRANSCRIPTIONAL ELONGATION; EPIGENETIC REGULATION; LATENT INFECTION; DNA-SEQUENCE; P-TEFB; BINDING; TAT; RECRUITMENT AB Higher order chromatin structure in eukaryotes can lead to differential gene expression in response to the same transcription factor; however, how transcription factor inputs integrate with quantitative features of the chromatin environment to regulate gene expression is not clear. In vitro models of HIV gene regulation, in which repressive mechanisms acting locally at an integration site keep proviruses transcriptionally silent until appropriately stimulated, provide a powerful system to study gene expression regulation in different chromatin environments. Here we quantified HIV expression as a function of activating transcription factor nuclear factor-kappa B RelA/p65 (RelA) levels and chromatin features at a panel of viral integration sites. Variable RelA overexpression demonstrated that the viral genomic location sets a threshold RelA level necessary to induce gene expression. However, once the induction threshold is reached, gene expression increases similarly for all integration sites. Furthermore, we found that higher induction thresholds are associated with repressive histone marks and a decreased sensitivity to nuclease digestion at the LTR promoter. Increasing chromatin accessibility via inhibition of histone deacetylation or DNA methylation lowered the induction threshold, demonstrating that chromatin accessibility sets the level of RelA required to activate gene expression. Finally, a functional relationship between gene expression, RelA level, and chromatin accessibility accurately predicted synergistic HIV activation in response to combinatorial pharmacological perturbations. Different genomic environments thus set a threshold for transcription factor activation of a key viral promoter, which may point toward biological principles that underlie selective gene expression and inform strategies for combinatorial therapies to combat latent HIV. C1 [Miller-Jensen, Kathryn; Pham, Nhung; Schaffer, David V.] Univ Calif Berkeley, Inst Quantitat Biosci, Berkeley, CA 94720 USA. [Dey, Siddharth S.; Schaffer, David V.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Dey, Siddharth S.; Schaffer, David V.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Foley, Jonathan E.; Arkin, Adam P.; Schaffer, David V.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Arkin, Adam P.; Schaffer, David V.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Miller-Jensen, K (reprint author), Yale Univ, Dept Biomed Engn, New Haven, CT 06511 USA. EM aparkin@lbl.gov; schaffer@berkeley.edu RI Arkin, Adam/A-6751-2008 OI Arkin, Adam/0000-0002-4999-2931 FU National Institute of Health [R01-GM73058, 1F32AI072996-01A2] FX This work was supported by National Institute of Health Grant R01-GM73058 (to D. V. S. and A. P. A.) and National Institutes of Health National Research Service Award 1F32AI072996-01A2 (to K.M.-J.). NR 42 TC 11 Z9 11 U1 1 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1757-9694 J9 INTEGR BIOL-UK JI Integr. Biol. PY 2012 VL 4 IS 6 BP 661 EP 671 DI 10.1039/c2ib20009k PG 11 WC Cell Biology SC Cell Biology GA 948EV UT WOS:000304487300009 PM 22555315 ER PT J AU Wu, HW Oliver, AE Ngassam, VN Yee, CK Parikh, AN Yeh, Y AF Wu, Huawen Oliver, Ann E. Ngassam, Viviane N. Yee, Chanel K. Parikh, Atul N. Yeh, Yin TI Preparation, characterization, and surface immobilization of native vesicles obtained by mechanical extrusion of mammalian cells SO INTEGRATIVE BIOLOGY LA English DT Article ID ESCHERICHIA-COLI; SIGNAL-TRANSDUCTION; PHYSICAL-PROPERTIES; RAMAN-SPECTROSCOPY; MEMBRANE DOMAINS; LIPID-BILAYERS; RAFTS; MICROSCOPY; CHOLESTEROL; ADSORPTION AB Native vesicles or "reduced protocells" derived by mechanical extrusion concentrate selected plasma membrane components, while downsizing complexities of whole cells. We illustrate this technique, characterize the physical-chemical properties of these reduced configurations of whole cells, and demonstrate their surface immobilization and patternability. This simple detergent-free vesicularized membrane preparation should prove useful in fundamental studies of cellular membranes, and may provide a means to engineer therapeutic cells and enable high-throughput devices containing near-native, functional proteolipidic assemblies. C1 [Wu, Huawen; Oliver, Ann E.; Ngassam, Viviane N.; Yee, Chanel K.; Parikh, Atul N.; Yeh, Yin] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA. RP Wu, HW (reprint author), Sandia Natl Labs, Dept Biomass Sci & Convers Technol, 7011 East Ave, Livermore, CA 94551 USA. EM anparikh@ucdavis.edu; yyeh@ucdavis.edu RI PARIKH, ATUL/D-2243-2014; Wu, Huawen/A-8832-2015 OI PARIKH, ATUL/0000-0002-5927-4968; Wu, Huawen/0000-0002-7484-7170 FU UC Lawrence Livermore National Laboratory [B553617]; CBET division of National Science Foundation [1034569]; U.S. Department of Energy, Division of Materials Science Engineering [DE-FG02-04ER46173] FX We thank Dr Resmi Ravindran for the help protein quantification and Dr Thomas Huser for help with laser trapping Raman Spectroscopy. This work was supported by the UC Lawrence Livermore National Laboratory dissertation under award # B553617 (HW) and the CBET division of National Science Foundation under the award # 1034569 (VNN, AEO, and ANP). We also acknowledge support from the U.S. Department of Energy, Division of Materials Science & Engineering under award # DE-FG02-04ER46173, which supported initial characterization efforts (AEO, CKY, ANP). Part of the LTRS work was carried out at the NSF Center for Biophotonics Science & Technology (CBST), which is managed by the University of California, Davis under a cooperative agreement (No. PHY0120999). NR 50 TC 5 Z9 5 U1 0 U2 18 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1757-9694 J9 INTEGR BIOL-UK JI Integr. Biol. PY 2012 VL 4 IS 6 BP 685 EP 692 DI 10.1039/c2ib20022h PG 8 WC Cell Biology SC Cell Biology GA 948EV UT WOS:000304487300011 PM 22543681 ER PT J AU Lee, DY Platt, V Bowen, B Louie, K Canaria, CA McMurray, CT Northen, T AF Lee, Do Yup Platt, Virginia Bowen, Ben Louie, Katherine Canaria, Christie A. McMurray, Cynthia T. Northen, Trent TI Resolving brain regions using nanostructure initiator mass spectrometry imaging of phospholipids SO INTEGRATIVE BIOLOGY LA English DT Article ID DESORPTION ELECTROSPRAY-IONIZATION; FATTY-ACID-COMPOSITION; RETROSPLENIAL CORTEX; TISSUE-SECTIONS; SPINAL-CORD; MATRIX; IDENTIFICATION; SYSTEM; LIPIDS; CELLS AB In a variety of neurological diseases, pathological progression is cell type and region specific. Previous reports suggest that mass spectrometry imaging has the potential to differentiate between brain regions enriched in specific cell types. Here, we utilized a matrix-free surface mass spectrometry approach, nanostructure initiator mass spectrometry (NIMS), to show that spatial distributions of multiple lipids can be used as a 'fingerprint' to discriminate between neuronal-and glial-enriched brain regions. In addition, glial cells from different brain regions can be distinguished based on unique lipid profiles. NIMS images were generated from sagittal brain sections and were matched with immunostained serial sections to define glial cell enriched areas. Tandem mass spectrometry (LC-MS/MS QTOF) on whole brain extracts was used to identify 18 phospholipids. Multivariate statistical analysis (Nonnegative Matrix Factorization) enhanced differentiation of brain regions and cell populations compared to single ion imaging methods. This analysis resolved brain regions that are difficult to distinguish using conventional stains but are known to have distinct physiological functions. This method accurately distinguished the frontal (or somatomotor) and dorsal (or retrosplenial) regions of the cortex from each other and from the pons region. C1 [Lee, Do Yup; Platt, Virginia; Bowen, Ben; Louie, Katherine; Canaria, Christie A.; McMurray, Cynthia T.; Northen, Trent] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [McMurray, Cynthia T.] Mayo Clin & Mayo Fdn, Dept Mol Pharmacol & Expt Therapeut, Rochester, MN 55905 USA. [McMurray, Cynthia T.] Mayo Clin & Mayo Fdn, Dept Biochem & Mol Biol, Rochester, MN 55905 USA. RP Lee, DY (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM ctmcmurray@lbl.gov; tnorthen@lbl.gov RI Northen, Trent/K-3139-2012; OI Northen, Trent/0000-0001-8404-3259 FU National Institutes of Health [RC1NS069177, NS40738, NS062384] FX This work was supported by the National Institutes of Health grants RC1NS069177 (CTM and TRN), NS40738 (CTM), and NS062384 (CTM). We extend the deepest gratitude to members of the McMurray, Northen and Tainer Laboratories for their fruitful comments and critiques. NR 40 TC 13 Z9 13 U1 3 U2 15 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1757-9694 J9 INTEGR BIOL-UK JI Integr. Biol. PY 2012 VL 4 IS 6 BP 693 EP 699 DI 10.1039/c2ib20043k PG 7 WC Cell Biology SC Cell Biology GA 948EV UT WOS:000304487300012 PM 22543711 ER PT J AU Dewers, TA Heath, J Ewy, R Duranti, L AF Dewers, Thomas A. Heath, Jason Ewy, Russ Duranti, Luca TI Three-dimensional pore networks and transport properties of a shale gas formation determined from focused ion beam serial imaging SO INTERNATIONAL JOURNAL OF OIL GAS AND COAL TECHNOLOGY LA English DT Article DE shale gas; Haynesville formation; pore networks; focused ion beam; FIB ID MUDSTONES; ROCKS; PERMEABILITY AB Three-dimensional pore network reconstructions of mudstone properties are made using dual focused ion beam-scanning electron microscopy (FIB-SEM). Samples of Jurassic Haynesvillc Formation mudstone are examined with FIB-SEM and image analysis to determine pore properties, topology, and tortuosity. Resolvable pore morphologies (>similar to 10 nm) include large slit-like pores between clay aggregates and smaller pores in strain shadows surrounding larger elastic grains. Mercury injection capillary pressure (MICP) data suggest a dominant 1-10 nm or less size of pores barely resolvable by FIB-SEM imaging. Computational fluid dynamics modelling is used to calculate single phase permeability of the larger pore networks on the order of a few nanodarcys (which compare favourably with core-scale permeability tests). This suggests a pore hierarchy wherein permeability may be limited by connected networks of inter-aggregate pores larger than about 20 nm, while MICP results reflect smaller connected networks of pores residing in the clay matrix. [Received: May 12,2011; Accepted: September 14,2011] C1 [Dewers, Thomas A.] Sandia Natl Labs, Geomech Dept, Albuquerque, NM 87185 USA. [Heath, Jason] Sandia Natl Labs, Geophys & Atmospher Sci Dept, Albuquerque, NM 87185 USA. [Ewy, Russ; Duranti, Luca] Chevron Energy Technol Co, San Ramon, CA 94583 USA. RP Dewers, TA (reprint author), Sandia Natl Labs, Geomech Dept, POB 5800, Albuquerque, NM 87185 USA. EM tdewers@sandia.gov; jeheath@sandia.gov; RussEwy@chevron.com; lduranti@chevron.com FU US Department of Energy Office of Basic Energy Sciences; Division of Chemical Sciences, Geosciences, and Biosciences; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors wish to thank Joe Michael and Michael Rye for help in acquiring the image slices and sample preparation. Brent Lindquist is thanked for providing the 3DMA-Rock software. The comments of three anonymous reviewers were of great benefit in preparing the manuscript and the authors thank them for their time and effort. The authors gratefully acknowledge funding from the US Department of Energy Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Sandia National Laboratories is a multi-program laboratory 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 26 TC 23 Z9 25 U1 2 U2 62 PU INDERSCIENCE ENTERPRISES LTD PI GENEVA PA WORLD TRADE CENTER BLDG, 29 ROUTE DE PRE-BOIS, CASE POSTALE 856, CH-1215 GENEVA, SWITZERLAND SN 1753-3309 J9 INT J OIL GAS COAL T JI Int. J. Oil Gas Coal Technol. PY 2012 VL 5 IS 2-3 SI SI BP 229 EP 248 PG 20 WC Energy & Fuels; Engineering, Chemical; Engineering, Petroleum SC Energy & Fuels; Engineering GA 950GN UT WOS:000304637700007 ER PT J AU Sattayasamitsathit, S O'Mahony, AM Xiao, XY Brozik, SM Washburn, CM Wheeler, DR Gao, W Minteer, S Cha, J Burckel, DB Polsky, R Wang, J AF Sattayasamitsathit, Sirilak O'Mahony, Aoife M. Xiao, Xiaoyin Brozik, Susan M. Washburn, Cody M. Wheeler, David R. Gao, Wei Minteer, Shelley Cha, Jennifer Burckel, D. Bruce Polsky, Ronen Wang, Joseph TI Highly ordered tailored three-dimensional hierarchical nano/microporous gold-carbon architectures SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID POROUS CARBON; NANOPOROUS METALS; ELECTRODES; NANOWIRES; FABRICATION; CATALYSTS; AU AB The preparation and characterization of three-dimensional hierarchical architectures, consisting of monolithic nanoporous gold or silver films formed on highly ordered 3D microporous carbon supports, are described. The formation of these nano/microporous structures involves the electrodeposition or sputtering of metal alloys onto the lithographically patterned multi-layered microporous carbon, followed by preferential chemical dealloying of the less noble component. The resulting hierarchical structure displays a highly developed 3D interconnected network of micropores with a nanoporous metal coating. Tailoring the nanoporosity of the metal films and the diameter of the large micropores has been accomplished by systematically changing the alloy compositions via control of the deposition potential, plating solution and coarsening time. SEM imaging illustrates the formation of unique biomimetic nanocoral- or nanocauliflower-like self-supporting structures, depending on the specific preparation conditions. The new 3D hierarchical nano/microporous architectures allow for enhanced mass transport and catalytic activity compared to common nanoporous films prepared on planar substrates. The functionality of this new carbon-gold hierarchical structure is illustrated for the greatly enhanced performance of enzymatic biofuel cells where a substantially higher power output is observed compared to the bare microporous carbon substrate. C1 [Xiao, Xiaoyin; Brozik, Susan M.; Washburn, Cody M.; Wheeler, David R.; Burckel, D. Bruce; Polsky, Ronen] Sandia Natl Labs, Dept Biosensors & Nanomat, Albuquerque, NM 87185 USA. [Sattayasamitsathit, Sirilak; O'Mahony, Aoife M.; Gao, Wei; Cha, Jennifer; Wang, Joseph] Univ Calif San DiegoLa Jolla, Dept Nanoengn, La Jolla, CA 92093 USA. [Minteer, Shelley] Univ Utah, Dept Chem & Mat Sci & Engn, Salt Lake City, UT 84112 USA. RP Polsky, R (reprint author), Sandia Natl Labs, Dept Biosensors & Nanomat, POB 5800, Albuquerque, NM 87185 USA. EM rpolsky@sandia.gov; josephwang@ucsd.edu RI Sattayasamitsathit, Sirilak/A-6883-2010; Gao, Wei/A-1347-2011; Wang, Joseph/C-6175-2011; Minteer, Shelley/C-4751-2014 OI Sattayasamitsathit, Sirilak/0000-0003-0349-3333; Gao, Wei/0000-0002-8503-4562; Minteer, Shelley/0000-0002-5788-2249 FU Sandia National Laboratories; National Science Foundation [CHE-1057562]; DOE BES [DE-SC0004937] FX This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories and the National Science Foundation (Award Number CHE-1057562). A.O' M. was partially supported by DOE BES DE-SC0004937. NR 25 TC 13 Z9 13 U1 3 U2 67 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 24 BP 11950 EP 11956 DI 10.1039/c2jm31485a PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 949FK UT WOS:000304561900012 ER PT J AU Wang, DP Belharouak, I Gallagher, S Zhou, GW Amine, K AF Wang, Dapeng Belharouak, Ilias Gallagher, Sabine Zhou, Guangwen Amine, Khalil TI Chemistry and electrochemistry of concentric ring cathode Li1.42Ni0.25Mn0.75O2+gamma for lithium batteries SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID PARTICLE-SIZE; ION BATTERIES; ELECTRODE MATERIAL; CO; COPRECIPITATION; PERFORMANCE; ANODES; OXIDES AB A co-precipitation method in a continuous stirred tank reactor was developed to synthesize the carbonate precursor Ni0.25Mn0.75CO3 for the cathode material Li1.42Ni0.25Mn0.75O2+gamma. Both the precursor and the cathode materials were studied by a variety of characterization methods in order to establish a link between the compositions, structures, and physical properties of these compounds and the electrochemical properties of the Li1.42Ni0.25Mn0.75O2+gamma cathode. The precursor particles were found to have concentric ring architectures during the co-precipitation reaction, resulting in spherical particles composed of 20 mu m bulky cores around which several shells/layers formed. The variation in the number of layers grown on each precursor particle led to a wide size distribution for both the precursor and cathode compounds. Cathode particles whose sizes were above 20 mu m yielded lower specific capacities due to the diminished lithium ion diffusion across the voids that separate the subsequent shells. The ring architecture of the particles can be destroyed by soft ball milling, which improves the overall electrochemical performance of the cathode. C1 [Wang, Dapeng; Belharouak, Ilias; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Gallagher, Sabine] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. [Wang, Dapeng; Zhou, Guangwen] SUNY Binghamton, Binghamton, NY 13902 USA. RP Belharouak, I (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM belharouak@anl.gov RI Amine, Khalil/K-9344-2013 FU U.S. Department of Energy Office of Science laboratory [DE-AC0206CH11357, DE-AC02-06CH11357]; U.S. Department of Energy; Freedom CAR; Vehicle Technologies Office; UChicago Argonne, LLC 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-AC0206CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in the 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. 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, a U.S. Department of Energy Office of Science Laboratory operated under contract no. DE-AC02-06CH11357 by UChicago Argonne, LLC. We also thank N. L. Dietz Rago for ultramicrotome work and Chi-Kai Lin for high energy X-ray diffractions. NR 23 TC 11 Z9 11 U1 0 U2 42 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 24 BP 12039 EP 12045 DI 10.1039/c2jm31285a PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 949FK UT WOS:000304561900024 ER PT J AU Huang, R Patwardhan, SC Biegler, LT AF Huang, Rui Patwardhan, Sachin C. Biegler, Lorenz T. TI Robust stability of nonlinear model predictive control based on extended Kalman filter SO JOURNAL OF PROCESS CONTROL LA English DT Article DE EKF; NMPC; Robust stability ID DISCRETE-TIME-SYSTEMS; FEEDBACK STABILIZATION; OUTPUT-FEEDBACK; OBSERVERS AB This work deals with state estimation and process control for nonlinear systems, especially when nonlinear model predictive control (NMPC) is integrated with extended Kalman filter (EKF) as the state estimator. In particular, we focus on the robust stability of NMPC and EKF in the presence of plant-model mismatch. The convergence property of the estimation error from the EKE in the presence of non-vanishing perturbations is established based on our previous work [1]. In addition, a so-called one way interaction is shown that the EKE error is not influenced by control action from the NMPC. Hence, the EKF analysis is still valid in the output-feedback NMPC framework, even though there is no separation principle for general nonlinear systems. With this result, we study the robust stability of the output-feedback NMPC under the impact of the estimation error. It turns out the output-feedback NMPC with EKF is Input-to-State practical Stable (ISpS). Finally, two offset-free strategies of output-feedback NMPC are presented and illustrated through a simulation example. (C) 2011 Elsevier Ltd. All rights reserved. C1 [Huang, Rui] United Technol Res Ctr, E Hartford, CT 06108 USA. [Biegler, Lorenz T.] Collaboratory Proc & Dynam Syst Res, Natl Energy Technol Lab, Morgantown, WV 26507 USA. [Biegler, Lorenz T.] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA. [Patwardhan, Sachin C.] Indian Inst Technol, Dept Chem Engn, Mumbai 400076, Maharashtra, India. RP Huang, R (reprint author), United Technol Res Ctr, 411 Silver Lane, E Hartford, CT 06108 USA. EM rui.huang@utrc.utc.com NR 18 TC 14 Z9 15 U1 1 U2 27 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0959-1524 J9 J PROCESS CONTR JI J. Process Control PD JAN PY 2012 VL 22 IS 1 BP 82 EP 89 DI 10.1016/j.jprocont.2011.10.006 PG 8 WC Automation & Control Systems; Engineering, Chemical SC Automation & Control Systems; Engineering GA 948ML UT WOS:000304507200009 ER PT J AU Croy, JR Kim, D Balasubramanian, M Gallagher, K Kang, SH Thackeray, MM AF Croy, Jason R. Kim, Donghan Balasubramanian, Mahalingam Gallagher, Kevin Kang, Sun-Ho Thackeray, Michael M. TI Countering the Voltage Decay in High Capacity xLi(2)MnO(3)center dot(1-x)LiMO2 Electrodes (M=Mn, Ni, Co) for Li+-Ion Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LITHIUM MANGANESE OXIDES; ANOMALOUS CAPACITY; POSITIVE ELECTRODE; CATHODE MATERIALS; MN; CELLS; LI2MNO3 AB A new approach to synthesizing high capacity lithium-metal-oxide cathodes for lithium-ion batteries from a Li2MnO3 precursor is described. The technique, which is simple and versatile, can be used to prepare a variety of integrated 'composite' electrode structures, such as 'layered-layered' xLi(2)MnO(3)center dot(1-x)LiMO2, 'layered-spinel' xLi(2)MnO(3)center dot(1-x)LiM2O4, 'layered-rocksalt' xLi(2)MnO(3)center dot(1-x)MO and more complex arrangements, in which M is typically Mn, Ni, and/or Co. Early indications are that electrodes prepared by this method are effective in 1) countering the voltage decay that occurs on cycling 'layered-layered' xLi(2)MnO(3)center dot(1-x)LiMO2 electrodes without compromising capacity, and 2) reducing the extent of electrochemical activation required above 4.5 V on the initial charge. In particular, a 0.5Li(2)MnO(3)center dot 0.5LiMn(0.5)Ni(0.5)O(2) electrode, after activation at 4.6 V, delivers a steady capacity of 245 mAh/g between 4.4 and 2.5 V at 15 mA/g (similar to C/15 rate) with little change to the voltage profile; a first cycle capacity loss of 12%, which is significantly less than usually observed for 'layered-layered' electrodes, has been achieved with a manganese-rich 0.1Li(2)MnO(3)center dot 0.9LiMn(0.50)Ni(0.37)Co(0.13)O(2) electrode. These results have implications for enhancing the performance of the next generation of high-energy lithium-ion batteries. The flexibility of the method and the variation in electrochemical properties of various composite electrode structures and compositions are demonstrated. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.080206jes] All rights reserved. C1 [Croy, Jason R.; Kim, Donghan; Gallagher, Kevin; Kang, Sun-Ho; Thackeray, Michael M.] Argonne Natl Lab, Chem Sci & Engn Div, Electrochem Energy Storage Dept, Argonne, IL 60439 USA. [Balasubramanian, Mahalingam] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. RP Croy, JR (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Electrochem Energy Storage Dept, 9700 S Cass Ave, Argonne, IL 60439 USA. EM croy@anl.gov FU Office of Vehicle Technologies of the U.S. Department of Energy (DOE); U.S. DOE, Basic Energy Sciences; National Sciences and Engineering Research Council of Canada FX Financial support from the Office of Vehicle Technologies of the U.S. Department of Energy (DOE) is gratefully acknowledged. 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 28 TC 154 Z9 158 U1 9 U2 256 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 6 BP A781 EP A790 DI 10.1149/2.080206jes PG 10 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 943QS UT WOS:000304140700011 ER PT J AU Joyce, C Trahey, L Bauer, SA Dogan, F Vaughey, JT AF Joyce, Christopher Trahey, Lynn Bauer, Sara A. Dogan, Fulya Vaughey, John T. TI Metallic Copper Binders for Lithium-Ion Battery Silicon Electrodes SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID ELECTROCHEMICAL PERFORMANCE; NEGATIVE ELECTRODES; HIGH-CAPACITY; ANODES; SI; CELLS; NANOWIRES; CHEMISTRY; CATHODE; LI2MNO3 AB High capacity anode materials for lithium-ion batteries typically experience large crystallographic volume expansions due to formation of either alloy or Zintl LixM phases. This phenomena has been observed for several main group metals, including tin, silicon, and germanium, that are being considered for next generation anode materials. Solutions proposed include new morphologies, precursor phases, and organic binders but none have displaced previous binders because of higher costs or they introduce inactive or poorly conducting phases that hurt performance. In this report we have studied an alternative method of binding electrochemically active silicon to the current collector based on a method that utilizes copper as a replacement for both the binder and conductive additive in a standard electrode. For this system we have optimized conditions to maximize the adhesion of the silicon to the copper foil current collector while minimizing formation of binary intermetallic compounds. For compositions around Cu: 4 Si (64 wt% Si), the electrochemical cycle life is comparable to electrodes made using a PVDF polymer binder but with one-third the overall electrode resistance. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.107206jes] All rights reserved. C1 [Joyce, Christopher; Trahey, Lynn; Bauer, Sara A.; Dogan, Fulya; Vaughey, John T.] Argonne Natl Lab, Chem Sci & Engn Div, Electrochem Energy Storage Grp, Argonne, IL 60439 USA. RP Joyce, C (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Electrochem Energy Storage Grp, 9700 S Cass Ave, Argonne, IL 60439 USA. EM vaughey@anl.gov OI Vaughey, John/0000-0002-2556-6129 FU Office of Vehicle Technologies at the U.S. Department of Energy [DE-AC02-06CH11357]; Argonne, a U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX The authors thank Dr. Chris Johnson, for his assistance. S.A.B. acknowledge the support received while at Argonne National Laboratory as a participant in the Science Undergraduate Research Internship (SULI) program administered by the Office of Science: Office of Workforce Development for Teachers and Scientists, U.S. Department of Energy. Support from the Office of Vehicle Technologies (Batteries for Advanced Transportation Technologies (BATT) Program) at the U.S. Department of Energy under Contract No. DE-AC02-06CH11357 is gratefully acknowledged.; The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up, nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 39 TC 10 Z9 10 U1 2 U2 79 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 6 BP A909 EP A914 DI 10.1149/2.107206jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 943QS UT WOS:000304140700027 ER PT J AU Lopez, CM Vaughey, JT Dees, DW AF Lopez, Carmen M. Vaughey, John T. Dees, Dennis W. TI Insights into the Role of Interphasial Morphology on the Electrochemical Performance of Lithium Electrodes SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LI-ION BATTERIES; ATOMIC-FORCE MICROSCOPY; IMPEDANCE SPECTROSCOPY; ETHYLENE CARBONATE; RECHARGEABLE BATTERIES; VINYLENE CARBONATE; METAL BATTERIES; ENERGY DENSITY; AIR BATTERIES; ANODES AB With a theoretical specific capacity of 3862 mAh/g and other desirable properties such as high voltage, light weight, and high energy density, metallic lithium remains one of the materials of greatest promise for advanced battery applications. However, the complicated reactivity of this electrode with most practical battery electrolytes leads to substantial morphological and chemical changes that affect the safety and efficiency of the system, and have prevented its further implementation on rechargeable batteries. In this work we demonstrate how to establish a direct and systematic relationship between such morphological changes in the lithium electrode and the cycle performance of the battery. We demonstrate that the main morphological changes are associated with the decomposition of the redox-formed SEI layer, which follows different electrochemical pathways leading to different morphologies depending on the cycling rate of the cell. At high cycling rates (i > 0.16 mAcm(-2)), a three-layer morphology (dendritic layer, porous layer, residual lithium layer) is observed. At low cycling rates (i <= 0.16 mAcm(-2)), polymerization of electrolyte's solvents and gas evolution leading to macroscopic bubble clusters is observed. Furthermore, we demonstrate the advantages of using these systematic morphology-property relationships to fit and interpret complicated electrochemical impedance spectroscopy (EIS) data. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.100206jes] All rights reserved. C1 [Lopez, Carmen M.; Vaughey, John T.; Dees, Dennis W.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Lopez, CM (reprint author), CIC Energigune, Albert Einstein 48, Minano 01510, Alava, Spain. EM clopez@cicenergigune.com OI Lopez, Carmen M./0000-0002-6096-0674; Vaughey, John/0000-0002-2556-6129 FU Office of Vehicle Technologies Program, Hybrid and Electric Systems, of the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy; US Department of Energy Office of Science Laboratory [DE-AC02-06CH11357] FX Support from the Office of Vehicle Technologies Program, Hybrid and Electric Systems, of the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, David Howell and Tien Duong, is gratefully acknowledged. SEM images were recorded using the equipment at the Electron Microscopy Center for Materials Research, Argonne National Laboratory; a US Department of Energy Office of Science Laboratory operated under Contract No. DE-AC02-06CH11357 by UChicago Argonne, LLC. CML thanks Dr. Wenquan Lu and Dr. Daniel P. Abraham for many insightful discussions. NR 58 TC 16 Z9 16 U1 6 U2 40 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 2012 VL 159 IS 6 BP A873 EP A886 DI 10.1149/2.100206jes PG 14 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 943QS UT WOS:000304140700022 ER PT J AU Tavassol, H Buthker, JW Ferguson, GA Curtiss, LA Gewirth, AA AF Tavassol, Hadi Buthker, Joseph W. Ferguson, Glen A. Curtiss, Larry A. Gewirth, Andrew A. TI Solvent Oligomerization during SEI Formation on Model Systems for Li-Ion Battery Anodes SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID IN-SITU AFM; RECHARGEABLE LITHIUM BATTERIES; UNDERSTAND SURFACE-CHEMISTRY; CARBONATE-BASED ELECTROLYTE; TIN-BASED INTERMETALLICS; NOBLE-METAL ELECTRODES; X-RAY-DIFFRACTION; ETHYLENE CARBONATE; MASS-SPECTROMETRY; ELECTROCHEMICAL-BEHAVIOR AB We report the results of electrochemical quartz crystal microbalance (EQCM), and matrix assisted laser desorption ionization (MALDI) time of flight (TOF) mass spectrometry (MS) measurements along with detailed calculations examining the formation of the solid electrolyte interphase (SEI) on battery anode electrodes. EQCM analysis of Au and Sn surfaces in propylene carbonate (PC) and a 1:1 mixture of ethylene carbonate and dimethyl carbonate (EC:DMC) showed major irreversible mass uptake by the electrode surface especially during the first five cycles between +2 and 0.1 V vs. Li/Li+. MALDI-MS on emersed electrodes showed that long chain (m/z = 3000 on PC) oligomerized species were present on Au surfaces in PC and EC:DMC solvents, where oligomerized species formed in PC solutions showed higher mass ratios. The repeating units of the oligomer, visible as oscillations in the MALDI-MS, vary with the type of the solvent and electrode material. Sn surfaces initially showed formation of long chain polymers, but this material was not in evidence on electrode emersed after five cycles, which likely arises as a consequence of the catalytic involvement of Sn in decomposition of initially formed species. Density functional theory (DFT) calculations of cyclic solvent molecules suggested a radical initiated polymerization mechanism and predict oligomer subunits consistent with the experimental results. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.067206jes] All rights reserved. C1 [Tavassol, Hadi; Buthker, Joseph W.; Gewirth, Andrew A.] Univ Illinois, Dept Chem, Urbana, IL 61801 USA. [Ferguson, Glen A.; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Tavassol, H (reprint author), Univ Illinois, Dept Chem, Urbana, IL 61801 USA. EM agewirth@uiuc.edu FU U.S. Department of Energy; Center for Electrical Energy Storage: Tailored Interfaces, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX We thank Dr. Haijun Yao of Mass Spectrometry Laboratory of School of Chemical Sciences of University of Illinois Urbana-Champaign, for his helps with MALDI-TOF measurements. Financial support from the U.S. Department of Energy is gratefully acknowledged. J.W.B. and G.A.F. are supported by the Center for Electrical Energy Storage: Tailored Interfaces, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. The 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. The authors also acknowledge computational resource provided by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 82 TC 49 Z9 49 U1 5 U2 145 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 6 BP A730 EP A738 DI 10.1149/2.067206jes PG 9 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 943QS UT WOS:000304140700006 ER PT J AU Khudhayer, WJ Kariuki, N Myers, DJ Shaikh, AU Karabacak, T AF Khudhayer, Wisam J. Kariuki, Nancy Myers, Deborah J. Shaikh, Ali U. Karabacak, Tansel TI GLAD Cr Nanorods Coated with SAD Pt Thin Film for Oxygen Reduction Reaction SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID OBLIQUE ANGLE DEPOSITION; AQUEOUS ACID-SOLUTIONS; FUEL-CELL ELECTRODES; ALLOY SURFACES; ELECTROCATALYTIC ACTIVITY; PT-CO; PLATINUM; CHROMIUM; CATALYSTS; TEMPERATURE AB Vertically aligned chromium nanorod arrays were grown on glassy carbon electrodes by a dc magnetron sputtering glancing angle deposition (GLAD) technique. The Cr nanorods were used as low-cost, high surface area, metallic supports for a conformal Pt thin film, resulting in a potential low-loading electrocatalyst for the oxygen reduction reaction (ORR) in polymer electrolyte membrane (PEM) fuel cells. Conformal coatings of Pt on Cr nanorods were achieved using a dc magnetron sputtering small angle deposition (SAD) technique. The electrocatalytic ORR activity of SAD-Pt/GLAD-Cr electrodes was investigated using cyclic voltammetry and rotating-disk electrode techniques in a 0.1 M HClO4 solution at temperatures ranging from 20 to 60 degrees C, and was compared to those of GLAD Cr nanorods coated with Pt thin film deposited at normal and large angles of incidence. The results show that SAD-Pt/GLAD-Cr nanorods exhibit higher values of electrochemically-active surface area (ECSA), area- and mass-specific activities, and better stability against loss of ECSA during potential cycling in the acidic electrolyte. The improved ORR activity and enhanced catalyst utilization of SAD-Pt/GLAD-Cr electrode might be attributed to a better Pt conformality, especially at the sidewalls of the nanorods, and a preferential exposure of certain crystal facets. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.087206jes] All rights reserved. C1 [Khudhayer, Wisam J.] Univ Arkansas, Dept Syst Engn, Little Rock, AR 72204 USA. [Kariuki, Nancy; Myers, Deborah J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Shaikh, Ali U.] Univ Arkansas, Dept Chem, Little Rock, AR 72204 USA. [Karabacak, Tansel] Univ Arkansas, Dept Appl Sci, Little Rock, AR 72204 USA. RP Khudhayer, WJ (reprint author), Univ Arkansas, Dept Syst Engn, Little Rock, AR 72204 USA. EM wjkhudhayer@ualr.edu FU UChicago Argonne, LLC. [DE-AC02-06CH11357] FX The authors thank the UALR Nanotechnology Center and Dr. Fumiya Watanabe for his valuable support and discussions during SEM, EDX, and XRD measurements. The Argonne National Laboratory authors thank the Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Program (Nancy Garland, DOE Program Manager). Argonne is a U.S. Department of Energy Office of Science Laboratory operated under Contract No. DE-AC02-06CH11357 by UChicago Argonne, LLC. NR 52 TC 14 Z9 14 U1 1 U2 23 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 6 BP B729 EP B736 DI 10.1149/2.087206jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 943QS UT WOS:000304140700040 ER PT J AU Onishi, LM Prausnitz, JM Newman, J AF Onishi, Lisa M. Prausnitz, John M. Newman, John TI Steady-State Diffusion Coefficients for Water in Nafion in the Absence of Inert Gas SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID PROTON-EXCHANGE MEMBRANES; POLYMER ELECTROLYTE MEMBRANES; TRANSPORT-PROPERTIES; FUEL-CELLS; SELF-DIFFUSION; IONOMER MEMBRANES; SORPTION; ION; EQUILIBRIUM; METHANOL AB Steady-state diffusion coefficients of water in Nafion were determined in the absence of inert gases at 25 degrees C. A large range of water activity was investigated to determine average and differential diffusion coefficients. Flux decreased toward zero as the water activity gradient between water vapor and liquid water approached zero, indicating no Schroeder's paradox. The average diffusion coefficients varied between 1 x 10(-6) and 5 x 10(-6) cm(2)/s, with a minimum at 14 moles H2O/mol SO3-. Differential diffusion coefficients ranged between 4 x 10(-7) and 2 x 10(-5) cm(2)/s, with a minimum at 14 moles H2O/mol SO3-. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.114206jes] All rights reserved. C1 [Onishi, Lisa M.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Onishi, LM (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. EM lisa.onishi@gmail.com RI Newman, John/B-8650-2008 OI Newman, John/0000-0002-9267-4525 FU Environmental Energy Technologies Division of the Lawrence Berkeley National Laboratory FX The authors thank Clayton Radke and Ali Boushehri for helpful discussions and the use of and training on their equipment. For financial support, the authors are grateful to the Environmental Energy Technologies Division of the Lawrence Berkeley National Laboratory. NR 44 TC 2 Z9 2 U1 0 U2 13 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 6 BP B754 EP B760 DI 10.1149/2.114206jes PG 7 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 943QS UT WOS:000304140700043 ER PT J AU Missert, N Copeland, RG Johnson, CM Barbour, JC AF Missert, N. Copeland, R. G. Johnson, C. M. Barbour, J. C. TI Current Measurements from Multiple Pitting Sites in Engineered Aluminum Electrodes SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID ATOMIC-FORCE MICROSCOPY; LOCALIZED CORROSION; FLUORESCENCE MICROSCOPY; ALLOY 2024-T3; OXYGEN REDUCTION; PIT INITIATION; COPPER; AL; INCLUSIONS; PARTICLES AB Corrosion of aluminum in a system of engineered copper particles was studied in order to elucidate the nature of the interactions between multiple pitting sites. Single copper particles were fabricated on isolated, thin-film aluminum electrodes to enable independent measurements of excess anodic and cathodic currents flowing during open circuit exposures to dilute aqueous chloride solutions. In-situ fluorescence microscopy allowed imaging of local changes in solution pH during the exposure. Under the experimental conditions explored here, the anodic dissolution of aluminum beneath the majority of particles was balanced by cathodic reactions on the same electrode. However, excess anodic currents were also observed on some single electrodes due to accelerated dissolution of aluminum beneath the copper particles. These excess anodic currents were balanced by cathodic currents distributed between the other electrodes. Fluctuations in the excess anodic currents were correlated with fluctuations in the open circuit potential and with localized increases in solution pH above each of the copper particles. The transient nature of this accelerated dissolution suggests that it may evolve under anodic control. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.008206jes] All rights reserved. C1 [Missert, N.; Copeland, R. G.; Johnson, C. M.; Barbour, J. C.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Missert, N (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM namisse@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-98CH1088] FX We thank Paul Gourley for the use of his confocal microscope, and Doug Wall and Mike Martinez for fabricating the Ag/AgCl electrode and for the use of their potentiostat for ac impedance and cathodic polarization measurements. We also acknowledge useful discussions with Doug Wall, Hugh Isaacs, Kevin Zavadil and John Sullivan. 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. This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under Contract DE-AC02-98CH1088. NR 33 TC 0 Z9 0 U1 1 U2 12 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 6 BP C259 EP C264 DI 10.1149/2.008206jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 943QS UT WOS:000304140700046 ER PT J AU Murer, N Missert, NA Buchheit, RG AF Murer, N. Missert, N. A. Buchheit, R. G. TI Finite Element Modeling of the Galvanic Corrosion of Aluminum at Engineered Copper Particles SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID QUARTZ-CRYSTAL MICROBALANCE; LOCALIZED CORROSION; FLUORESCENCE MICROSCOPY; ELECTROCHEMICAL-BEHAVIOR; INTERMETALLIC COMPOUND; FORCE MICROSCOPY; ALKALINE MEDIA; ALLOY 2024-T3; AL2CUMG; PH AB Finite element modeling based on solving the Nernst-Planck equation was used to describe the evolution of current densities and pH distribution at the surface of a bimetallic system. This system consisted of five single copper particles fabricated on isolated, thin-film aluminum electrodes exposed to dilute aqueous chloride solutions. Excess anodic and cathodic currents flowing during exposure were used to validate the model. The corrosion of the bimetallic system exhibited a passive and an active stage. The model was used firstly to quantify the influence of pH (modified by alkalization by O-2 reduction at the cathodes and acidification by Al3+ hydrolysis) on the passive-active transition and secondly to verify the anodic control of the active corrosion. EQCM (Electrochemical Quartz Crystal Microbalance) was used to obtain an experimental relationship between Al dissolution rate and pH. In the conditions of the model, Al3+ hydrolysis was found to activate Al dissolution in the early instants of exposure (approximate to 10 s) whereas OH- would have an effect only at longer times (hundreds of s). The pH-related destabilization appeared not to be sufficient enough to trigger active dissolution and it was proved that this stage was controlled by the anodic activity and not O-2 diffusion. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.102206jes] All rights reserved. C1 [Murer, N.; Buchheit, R. G.] Ohio State Univ, Fontana Corros Ctr, Columbus, OH 43210 USA. [Missert, N. A.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Murer, N (reprint author), Ohio State Univ, Fontana Corros Ctr, Columbus, OH 43210 USA. EM namisse@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-98CH1088] FX N. Murer thanks Y. Zhai for her help with the EQCM and S. Adhikari for fruitful discussions about EQCM results. The Ohio State University is gratefully acknowledged for the financial support of this work. 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. This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under Contract DE-AC02-98CH1088. NR 42 TC 3 Z9 3 U1 1 U2 21 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 6 BP C265 EP C276 DI 10.1149/2.102206jes PG 12 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 943QS UT WOS:000304140700047 ER PT J AU Gordon, J AF Gordon, John TI Special Issue based on the Symposium: Main Group Chemistry: A Continual Source of Fundamental New Knowledge and Applications in Everyday Life 67th Southwest Regional Meeting of the American Chemical Society, Austin, TX, USA, November 9-12, 2011 Preface SO MAIN GROUP CHEMISTRY LA English DT Editorial Material C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Gordon, J (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM jgordon@lanl.gov NR 0 TC 0 Z9 0 U1 0 U2 1 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1024-1221 J9 MAIN GROUP CHEM JI Main Group Chem. PY 2012 VL 11 IS 1 SI SI BP 1 EP 2 DI 10.3233/MGC-2012-0068 PG 2 WC Chemistry, Multidisciplinary SC Chemistry GA 950IF UT WOS:000304642100001 ER PT J AU Felix, AM Boro, BJ Dickie, DA Tang, YJ Saria, JA Moasser, B Stewart, CA Frost, BJ Kemp, RA AF Felix, Ana M. Boro, Brian J. Dickie, Diane A. Tang, Yongjun Saria, Josephat A. Moasser, Bahram Stewart, Constantine A. Frost, Brian J. Kemp, Richard A. TI Insertion of CO2 into divalent group 2 and 12 bis(silylamides) SO MAIN GROUP CHEMISTRY LA English DT Article DE CO2; main group; isocyanates; carbodiimides; X-ray crystallography ID CARBON-DIOXIDE; STRUCTURAL-CHARACTERIZATION; HETEROCUMULENE METATHESIS; METATHETICAL EXCHANGE; CARBAMATO COMPLEXES; MILD CONDITIONS; N BONDS; ZINC; CHALLENGES; REACTIVITY AB Previous studies have shown that CO2 can insert into divalent Sn and Ge bis(silylamides) to give mixtures of silylated isocyanates and bis(silyl)carbodiimides, albeit rather sluggishly. In order to more effectively utilize the divalent metal bis(silylamides) in synthesis, more active and selective reactions to form only isocyanates or carbodiimides were needed. We have now shown that the more electropositive Group 2 complexes react with CO2 virtually instantaneously under the very mild conditions of room temperature and atmospheric pressure CO2. We have also demonstrated that CO2 can react under high pressure directly with the solid Mg bis(silylamides) to produce an unusual, high melting point solid. Different products are obtained when the cyclic, tied-back complex Mg[N(SiMe2CH2)(2)](2)(Et2O)(2) is used in place of Mg[N(SiMe3)(2)](2)(THF)(2). Various Zn bis(silylamides) can be designed to afford either the silyl isocyanate or the bis(alkyl)carbodiimide in near quantitative conversions in similar to 100% selectivities. Lastly, we have shown that the tied-back Zn complex can react with CO2 at room temperature and 4 atm CO2 pressure to cleave CO2 and generate a product containing a stable, [Zn4O](6+) core with a bridging mu(4)-O atom. C1 [Felix, Ana M.; Boro, Brian J.; Dickie, Diane A.; Tang, Yongjun; Saria, Josephat A.; Kemp, Richard A.] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA. [Moasser, Bahram] Georgetown Univ, Dept Chem, Washington, DC 20057 USA. [Stewart, Constantine A.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87185 USA. [Frost, Brian J.] Univ Nevada, Dept Chem, Reno, NV 89557 USA. RP Kemp, RA (reprint author), Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA. EM rakemp@unm.edu RI Dickie, Diane/B-1647-2010 OI Dickie, Diane/0000-0003-0939-3309 FU National Science Foundation [CHE09-11110, CHE08-40523, CHE09-46690]; Laboratory Directed Research and Development (LDRD) at Sandia National Laboratories [LDRD 14938, LDRD 151300]; United States Department of Energy [DE-AC04-94AL85000]; National Science Foundation CRIF:MU [CHE04-43580] FX This work was financially supported by the National Science Foundation (Grant CHE09-11110) and by the Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories (LDRDs 14938 and 151300). The Bruker X-ray diffractometer was purchased via a National Science Foundation CRIF:MU award to the University of New Mexico (CHE04-43580), and the NMR spectrometers were upgraded via grants from the NSF (CHE08-40523 and CHE09-46690). Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract No. DE-AC04-94AL85000. NR 38 TC 7 Z9 7 U1 1 U2 20 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1024-1221 J9 MAIN GROUP CHEM JI Main Group Chem. PY 2012 VL 11 IS 1 SI SI BP 13 EP 29 DI 10.3233/MGC-2012-0057 PG 17 WC Chemistry, Multidisciplinary SC Chemistry GA 950IF UT WOS:000304642100003 ER PT J AU Vasudevan, KV Scott, BL Gordon, JC AF Vasudevan, Kalyan V. Scott, Brian L. Gordon, John C. TI Main-group element compounds derived from the (1R,2R)-N,N '-bis(2-pyridylmethylene)cyclohexane-1,2-diamine (BPID) ligand SO MAIN GROUP CHEMISTRY LA English DT Article DE Schiff-base; salt; BPID; main-group ID SCHIFF-BASE LIGANDS; COORDINATION POLYMERS; METAL-COMPLEXES AB The reaction of the (1R,2R)-N,N'-Bis(2-pyridylmethylene)cyclohexane-1,2-diamine (BPID) ligand with 2 equivalents of GeCl2 center dot(dioxane) produced an unexpected germanium salt (1) while the reaction with two equivalents of TeBr4 resulted in a novel doubly-charged Te salt (2). These compounds represent the first main group complexes of the BPID ligand and demonstrate the unique reactivity of this versatile ligand class. Both compounds were characterized via single. crystal X-ray diffraction and elemental analysis, while compound 1 was further characterized by multinuclear NMR spectroscopy. C1 [Vasudevan, Kalyan V.; Gordon, John C.] 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 USA. RP Gordon, JC (reprint author), Los Alamos Natl Lab, Div Chem, MS J582, Los Alamos, NM 87545 USA. EM jgordon@lanl.gov RI Scott, Brian/D-8995-2017 OI Scott, Brian/0000-0003-0468-5396 FU G. T. Seaborg Institute at LANL FX We would like to gratefully acknowledge the G. T. Seaborg Institute at LANL for a fellowship to KVV. NR 27 TC 0 Z9 0 U1 0 U2 2 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1024-1221 J9 MAIN GROUP CHEM JI Main Group Chem. PY 2012 VL 11 IS 1 SI SI BP 45 EP 52 DI 10.3233/MGC-2012-0060 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA 950IF UT WOS:000304642100005 ER PT J AU Luppi, E Head-Gordon, M AF Luppi, Eleonora Head-Gordon, Martin TI Computation of high-harmonic generation spectra of H-2 and N-2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory SO MOLECULAR PHYSICS LA English DT Article DE high-harmonic generation spectroscopy; time-dependent density functional theory; coupled cluster theory; electron dynamics ID SELF-INTERACTION CORRECTION; ELECTRONIC OPTICAL-RESPONSE; TD-CI SIMULATION; CONFIGURATION-INTERACTION; ULTRAFAST SCIENCE; EXCITED-STATES; EOM-CCSD; FIELDS; DYNAMICS; MOLECULES AB In this work, we present a study of H-2 and N-2 electron dynamics in intense laser fields with a specific focus on high-harmonic generation (HHG) spectroscopy. We performed this study with different theoretical methods: time-dependent configuration interaction singles (TD-CIS), perturbative doubles (TD-CIS(D)), time-dependent equation-of-motion coupled-cluster singles and doubles (TD-EOM-EE-CCSD) and time-dependent density-functional theory (TDDFT). All methods were implemented using a finite expansion in field-free eigenstates, and additionally direct propagation of the time-dependent density was employed for TDDFT. Within the sum over states approximation, the effect of electron correlation and the character of the atomic orbital basis set on the electron dynamics associated with HHG spectra is analysed. With respect to basis set, use of multiple sets of diffuse functions was found to be essential, while with respect to electron correlation, the treatment of double excitations in EOM-CCSD significantly affected the cutoff region of the HHG spectrum. With TDDFT, we also compared direct propagation against finite eigenstate expansion, and found a dramatic effect associated with the incorrect long-range potential in TDLDA. This permitted us to discuss the importance of correct behaviour of the long-range potential in HHG spectroscopy. C1 [Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM mhg@cchem.berkeley.edu FU Department of Energy through USXL at Lawrence Berkeley National Laboratory FX We wish to thank K. D. Closser and D. Lambrecht for helpful discussions. Funding for this research has been provided by the Department of Energy through the USXL program at Lawrence Berkeley National Laboratory. NR 78 TC 15 Z9 15 U1 0 U2 15 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0026-8976 J9 MOL PHYS JI Mol. Phys. PY 2012 VL 110 IS 9-10 SI SI BP 909 EP 923 DI 10.1080/00268976.2012.675448 PG 15 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 948AB UT WOS:000304474700036 ER PT J AU Knight, C Voth, GA AF Knight, Chris Voth, Gregory A. TI Coarse-graining away electronic structure: a rigorous route to accurate condensed phase interaction potentials SO MOLECULAR PHYSICS LA English DT Article DE coarse-graining; electronic structure; hydroxide; force-matching ID INITIO MOLECULAR-DYNAMICS; FORCE-MATCHING METHOD; LIPID-BILAYER; DENSITY; SIMULATIONS; SYSTEMS; MODEL; WATER; EFFICIENT; PROTON AB The molecular simulation of condensed phase systems with electronic structure methods can be prohibitively expensive if the length and time scales necessary to observe the desired chemical phenomena are too large. One solution is to map the results of a representative electronic structure simulation onto a computationally more efficient model that reproduces the original calculation, while allowing for statistical sampling relevant to the required length and time scales. The statistical mechanical multiscale coarse-graining procedure is one methodology in which a model can be developed by integrating over the subset of fast degrees of freedom to construct a reduced representation of the original system that reproduces thermodynamic, and in some instances dynamic, properties. The coarse-graining away of electronic structure is one application of this general method, wherein the electronic degrees of freedom are integrated out and the full dimensionality of the system is mapped to that of only the nuclei. The forces on the nuclei in this reduced representation are obtained from a variational force-matching procedure applied to the Hellman-Feynman forces of the original full electron + nuclear system. This work discusses the coarse-graining procedure and its application to ab initio molecular dynamics simulations of the aqueous hydroxide ion. C1 [Knight, Chris; Voth, Gregory A.] Argonne Natl Lab, Argonne, IL 60439 USA. [Voth, Gregory A.] Univ Chicago, James Franck Inst, Dept Chem, Inst Biophys Dynam, Chicago, IL 60637 USA. [Voth, Gregory A.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. RP Voth, GA (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM gavoth@uchicago.edu RI Knight, Christopher/E-5570-2013 FU National Science Foundation [CHE-1036464]; U.S. Department of Energy [DE-AC02-06CH11357]; Argonne Computational Postdoctoral Fellowship; DOD at the Navy; Engineer Research and Development Center; Air Force Research Laboratory DOD Supercomputing Resource Centers; National Science Foundation by Texas Advanced Computing Center [TG-MCA94P017] FX Portions of this research were supported by the National Science Foundation (CHE-1036464), the U.S. Department of Energy under contract DE-AC02-06CH11357, and an Argonne Computational Postdoctoral Fellowship. This work was supported in part by a grant of computer time from the DOD High Performance Computing Modernization Program at the Navy, Engineer Research and Development Center, and Air Force Research Laboratory DOD Supercomputing Resource Centers. This research was also supported in part by the National Science Foundation Teragrid computing resources provided by the Texas Advanced Computing Center under grant number TG-MCA94P017. The authors thank Gerrick Lindberg and Lanyuan Lu for helpful discussions and comments on the manuscript. NR 43 TC 7 Z9 7 U1 1 U2 17 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0026-8976 J9 MOL PHYS JI Mol. Phys. PY 2012 VL 110 IS 9-10 SI SI BP 935 EP 944 DI 10.1080/00268976.2012.668621 PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 948AB UT WOS:000304474700038 ER PT J AU Bachand, M Bachand, GD AF Bachand, Marlene Bachand, George D. TI Effects of potential environmental interferents on kinesin-powered molecular shuttles SO NANOSCALE LA English DT Article ID GLIDING MICROTUBULES; HUMIC SUBSTANCES; ALKALINE PH; IN-VITRO; PROTEIN; TRANSPORT; STABILITY; DRIVEN; CARGO; CONFORMATION AB Biomolecular motor-powered active transport represents an alternate means for analyte processing in nanoscale biosensors and bioanalytical devices. For example, a prototype "smart dust" biosensor has recently been reported in which the motor protein kinesin processes antibody-functionalized microtubules (MTs) to capture and separate optically tagged protein analytes. A potential limitation of this technology, however, involves the inhibition of transport function by interfering compounds that may be present in raw samples. Here we characterized the response of kinesin-MT transport to a range of potential interferents including solvents, acids, oxidizers, and environmental contaminants. The results of kinesin motility assays suggest that, among the tested interferents, only acetic acid and sodium hypochlorite adversely affected MT transport, primarily due to depolymerization of MT filaments. While negative effects were not observed for the remaining compounds tested, enhancement in motility was observed in the presence of acetone, antifreeze, and organic matter. Overall, the data suggest that kinesin-MT transport is resilient against a variety of common interferents, but primarily susceptible to failure due to significant changes in pH or the presence of an oxidizer. C1 [Bachand, George D.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. [Bachand, Marlene] Sandia Natl Labs, Nanobiol Dept, Albuquerque, NM 87185 USA. RP Bachand, GD (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800,MS 1303, Albuquerque, NM 87185 USA. EM gdbacha@sandia.gov OI Bachand, George/0000-0002-3169-9980 FU Defense Advanced Research Projects Agency; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC0203010]; Lockheed Martin company, for the U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank Darryl Sasaki and Erik Spoerke for helpful discussion and comments on this manuscript, and Dr Joe Howard for generously providing the Drosophila kinesin expression clone. This research was supported by the Defense Advanced Research Projects Agency (M. B.) and U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, Project KC0203010 (G. D. B.). 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 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 40 TC 4 Z9 4 U1 0 U2 10 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 J9 NANOSCALE JI Nanoscale PY 2012 VL 4 IS 12 BP 3706 EP 3710 DI 10.1039/c2nr30570d PG 5 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 950RP UT WOS:000304666700019 PM 22585042 ER PT J AU Li, MM Kirk, MA Baldo, PM Xu, DH Wirth, BD AF Li, Meimei Kirk, M. A. Baldo, P. M. Xu, Donghua Wirth, B. D. TI Study of defect evolution by TEM with in situ ion irradiation and coordinated modeling SO PHILOSOPHICAL MAGAZINE LA English DT Article DE TEM with in situ ion irradiation; coordinated modeling; defect evolution; electron tomography ID TRANSMISSION ELECTRON-MICROSCOPY; RADIATION-DAMAGE; DIFFUSION PROFILES; TENSILE PROPERTIES; MOLYBDENUM; COPPER; FE; MICROSTRUCTURE; ACCUMULATION; TEMPERATURE AB The paper describes a novel transmission electron microscopy (TEM) experiment with in situ ion irradiation designed to improve and validate a computer model. TEM thin foils of molybdenum were irradiated in situ by 1 MeV Kr ions up to similar to 0.045 displacements per atom (dpa) at 80 degrees C at three dose rates -5 x 10(-6), 5 x 10(-5), and 5 x 10(-4) dpa/s - at the Argonne IVEMTandem Facility. The low-dose experiments produced visible defect structure in dislocation loops, allowing accurate, quantitative measurements of defect number density and size distribution. Weak beam darkfield plane-view images were used to obtain defect density and size distribution as functions of foil thickness, dose, and dose rate. Diffraction contrast electron tomography was performed to image defect clusters through the foil thickness and measure their depth distribution. A spatially dependent cluster dynamic model was developed explicitly to model the damage by 1 MeV Kr ion irradiation in an Mo thin foil with temporal and spatial dependence of defect distribution. The set of quantitative data of visible defects was used to improve and validate the computer model. It was shown that the thin foil thickness is an important variable in determining the defect distribution. This additional spatial dimension allowed direct comparison between the model and experiments of defect structures. The defect loss to the surfaces in an irradiated thin foil was modeled successfully. TEM with in situ ion irradiation of Mo thin foils was also explicitly designed to compare with neutron irradiation data of the identical material that will be used to validate the model developed for thin foils. C1 [Li, Meimei] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. [Kirk, M. A.; Baldo, P. M.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Xu, Donghua; Wirth, B. D.] Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA. RP Li, MM (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM mli@anl.gov RI Wirth, Brian/O-4878-2015 OI Wirth, Brian/0000-0002-0395-0285 FU U.S. Department of Energy, Office of Nuclear Energy and Office of Sciences [DE-AC02-06CH11357]; Argonne National Laboratory; U.S. Department of Energy, Office of Fusion Energy Sciences [DE-FG02-04GR54750]; U.S. Department of Energy, Office of Nuclear Engineering under the Nuclear Engineering Research Initiative Consortium (NERIC) [DE-FG07-07ID14894] FX The material was provided by Oak Ridge National Laboratory. The authors would like to thank Raymond Birtcher for his help with data analysis. The important assistance of Dennis Graham and Bryan Miller in the group of Professor Ian Robertson at University of Illinois is gratefully acknowledged. The research was sponsored by the U.S. Department of Energy, Office of Nuclear Energy and Office of Sciences, under Contract DE-AC02-06CH11357 with Argonne National Laboratory, operated by UChicago Argonne, LLC. D. Xu and B. D. Wirth acknowledge support by the U.S. Department of Energy, Office of Fusion Energy Sciences under grant DE-FG02-04GR54750 and the U.S. Department of Energy, Office of Nuclear Engineering under the Nuclear Engineering Research Initiative Consortium Program (NERIC) Award Number DE-FG07-07ID14894. NR 43 TC 33 Z9 33 U1 2 U2 51 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 J9 PHILOS MAG JI Philos. Mag. PY 2012 VL 92 IS 16 BP 2048 EP 2078 DI 10.1080/14786435.2012.662601 PG 31 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 947VZ UT WOS:000304462800004 ER PT J AU Bhattacharyya, D Dickerson, P Odette, GR Maloy, SA Misra, A Nastasi, MA AF Bhattacharyya, D. Dickerson, P. Odette, G. R. Maloy, S. A. Misra, A. Nastasi, M. A. TI On the structure and chemistry of complex oxide nanofeatures in nanostructured ferritic alloy U14YWT SO PHILOSOPHICAL MAGAZINE LA English DT Article DE oxide dispersion strengthened steels; nanostructured ferritic alloys; TEM; yttrium-titanium oxide precipitates ID SITU HELIUM IMPLANTER; MARTENSITIC STEELS; RADIATION-DAMAGE; ODS PARTICLES; ENERGY; STABILITY; STRENGTH; MA957 AB The remarkable radiation damage resistance of nanostructured ferritic alloys (NFAs) is attributed to the large numbers of matrix nanofeatures (NFs) of various types, which can enhance the recombination of displacement defects and trap transmutant helium in fine scale bubbles. Characterizing the chemistry, crystallographic structure and orientation relationships of the NFs is critical to understanding how they enhance the radiation damage resistance of NFAs. Conventional and high-resolution transmission electron microscopy and energy-dispersive spectroscopy were used to characterize the various types of NF and larger oxide phases in a model 14Cr-3 W-0.4Ti-0.25Y(2)O(3) NFA (14YWT) hot isostatic pressed (HIP-ed) at 1150 degrees C. Large CrTiO3 precipitates (50-300 nm) and small diffracting NFs (<5 nm) were found in this alloy. One major new result is the observation of an additional type of nanofeature (10-50 nm), ortho-rhombic in structure, with a square center cross-section, which constitutes a new kind of Y-Ti-oxide phase with lattice parameters different from those of known Y and Ti complex oxides. The interfaces of these particles seem to be semicoherent, while manifesting a possible orientation relationship with the BCC matrix. The ratio of Y to Ti varies between <1 and 2 for these larger NFs. C1 [Bhattacharyya, D.; Misra, A.; Nastasi, M. A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Dickerson, P.] Los Alamos Natl Lab, Div Met, Los Alamos, NM 87545 USA. [Odette, G. R.] Univ Calif Santa Barbara, Dept Mech Engn, Santa Barbara, CA 93106 USA. RP Bhattacharyya, D (reprint author), ANSTO, Inst Mat Engn, Lucas Heights, NSW 2234, Australia. EM dhriti1@gmail.com RI Misra, Amit/H-1087-2012; Maloy, Stuart/A-8672-2009 OI Maloy, Stuart/0000-0001-8037-1319 FU Los Alamos National Laboratory LDRD; DOE Offices of Fusion Energy Sciences and Nuclear Energy FX The authors would like to thank Dr Longzhou Ma at UNLV for his kind permission to use the TEM at the Harry Reid Environmental Center when needed. The many helpful discussions with Professor J.P. Hirth are also gratefully acknowledged. This TEM work at LANL was funded by Los Alamos National Laboratory LDRD. The alloy development and characterization studies carried out at UCSB were previously supported by the DOE Offices of Fusion Energy Sciences and Nuclear Energy. NR 26 TC 16 Z9 18 U1 0 U2 27 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 J9 PHILOS MAG JI Philos. Mag. PY 2012 VL 92 IS 16 BP 2089 EP 2107 DI 10.1080/14786435.2012.662760 PG 19 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 947VZ UT WOS:000304462800006 ER PT J AU Stolee, JA Walker, BN Zorba, V Russo, RE Vertes, A AF Stolee, Jessica A. Walker, Bennett N. Zorba, Vassilia Russo, Richard E. Vertes, Akos TI Laser-nanostructure interactions for ion production SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID DESORPTION/IONIZATION-MASS-SPECTROMETRY; LATTICE THERMAL-CONDUCTIVITY; ATMOSPHERIC-PRESSURE DESORPTION/IONIZATION; ABLATION ELECTROSPRAY-IONIZATION; INDIVIDUAL SILICON NANOWIRES; SURFACE-PLASMON RESONANCE; INTERNAL ENERGY-TRANSFER; DESORPTION-IONIZATION; POROUS SILICON; GOLD NANOPARTICLES AB Interactions between pulsed laser radiation and nanostructured materials, with dimensions ranging from 1 nm to 500 nm, can result in enhanced desorption and ionization of organic and biomolecular adsorbates. When the critical dimensions of the nanostructures fall below the characteristic lengths for the involved transport processes, novel regimes of ion production are observed. Systems with dimensions commensurate with the wavelength of the laser radiation are the basis of photonic ion sources with unique properties, including polarization dependent ion yields and fragmentation. The main characteristics of these systems are often governed by altered modes of transport, e. g., ballistic vs. diffusive, energy confinement, plasmon resonances, and local field enhancements. Some structures offer control over the internal energy and the active fragmentation channels for the produced ions. Emerging applications of photonic ion sources in mass spectrometry benefit from ultrahigh sensitivity, a wide dynamic range for detection and quantitation, and a broad coverage of adsorbates ranging from small organic molecules to biopolymers, as well as to highly complex samples like single cells. C1 [Stolee, Jessica A.; Walker, Bennett N.; Vertes, Akos] George Washington Univ, Dept Chem, Washington, DC 20052 USA. [Zorba, Vassilia; Russo, Richard E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Vertes, A (reprint author), George Washington Univ, Dept Chem, Washington, DC 20052 USA. EM vertes@gwu.edu RI Vertes, Akos/B-7159-2008; Zorba, Vassilia/C-4589-2015; OI Vertes, Akos/0000-0001-5186-5352; WALKER, BENNETT/0000-0003-0221-1904 FU Chemical Sciences, Geosciences and Biosciences Division within the Office of Basic Energy Sciences of the U.S. Department of Energy [DE-FG02-01ER15129]; Protea Biosciences, Inc.; Department of Energy; George Washington University; Achievement Rewards for College Scientists Foundation, Inc., (ARCS) FX The authors are grateful for the financial support from the Chemical Sciences, Geosciences and Biosciences Division within the Office of Basic Energy Sciences of the U.S. Department of Energy (DE-FG02-01ER15129) and from Protea Biosciences, Inc. Support from the Department of Energy does not constitute an endorsement of the views expressed in the article. Funding by the George Washington University Selective Excellence Funds and scholarships from the Achievement Rewards for College Scientists Foundation, Inc., (ARCS) to J.A.S. and B.N.W. are also acknowledged. NR 204 TC 36 Z9 36 U1 2 U2 44 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 24 BP 8453 EP 8471 DI 10.1039/c2cp00038e PG 19 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 949VX UT WOS:000304605600001 PM 22415633 ER PT J AU Mehmood, F Rankin, RB Greeley, J Curtiss, LA AF Mehmood, Faisal Rankin, Rees B. Greeley, Jeffrey Curtiss, Larry A. TI Trends in methanol decomposition on transition metal alloy clusters from scaling and Bronsted-Evans-Polanyi relationships SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID DENSITY-FUNCTIONAL THEORY; THERMAL-DESORPTION; OXYGEN REDUCTION; HETEROGENEOUS CATALYSIS; ELECTRONIC-STRUCTURE; PLATINUM CLUSTERS; PARTIAL OXIDATION; CARBON-MONOXIDE; ADSORPTION; SURFACE AB A combination of first principles Density Functional Theory calculations and thermochemical scaling relationships are employed to estimate the thermochemistry and kinetics of methanol decomposition on unsupported subnanometer metal clusters. The approach uses binding energies of various atomic and molecular species, determined on the pure metal clusters, to develop scaling relationships that are then further used to estimate the methanol decomposition thermodynamics for a series of pure and bimetallic clusters with four atoms per cluster. Additionally, activation energy barriers are estimated from Bronsted-Evans-Polanyi plots relating transition and final state energies on these clusters. The energetic results are combined with a simple, microkinetically-inspired rate expression to estimate reaction rates as a function of important catalytic descriptors, including the carbon and atomic oxygen binding energies to the clusters. Based on these analyses, several alloy clusters are identified as promising candidates for the methanol decomposition reaction. C1 [Rankin, Rees B.; Greeley, Jeffrey; Curtiss, Larry A.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Mehmood, Faisal; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Greeley, J (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. EM jgreeley@anl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC0206CH11357]; Department of Energy's Office of Biological and Environmental Research FX This work, including efforts under the Hydrogen Fuel Initiative, a DOE Early Career Grant (J.G.), and use of the Center for Nanoscale Materials, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC0206CH11357. 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. We also acknowledge computer time from the Argonne National Laboratory Computing Resource Center (LCRC). NR 65 TC 11 Z9 11 U1 5 U2 37 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 2012 VL 14 IS 24 BP 8644 EP 8652 DI 10.1039/c2cp00052k PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 949VX UT WOS:000304605600022 PM 22588638 ER PT J AU Sangoro, JR Mierzwa, M Iacob, C Paluch, M Kremer, F AF Sangoro, J. R. Mierzwa, M. Iacob, C. Paluch, M. Kremer, F. TI Brownian dynamics determine universality of charge transport in ionic liquids SO RSC ADVANCES LA English DT Article ID GLASS-FORMING LIQUIDS; DISORDERED SOLIDS; DIPOLAR RELAXATIONS; AC CONDUCTION; COLLOQUIUM; DIFFUSION; MOTION AB Broadband dielectric spectroscopy is employed to investigate charge transport in a variety of glass-forming ionic liquids over wide frequency, temperature and pressure ranges. Using a combination of Einstein, Einstein-Smoluchowski, and Langevin relations, the observed universal scaling of charge transport in ionic liquids is traced back to the dominant role of Brownian dynamics. C1 [Sangoro, J. R.; Iacob, C.; Kremer, F.] Univ Leipzig, Inst Expt Phys 1, D-04103 Leipzig, Germany. [Mierzwa, M.; Paluch, M.] Silesian Univ, Katowice, Poland. [Sangoro, J. R.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA. RP Sangoro, JR (reprint author), Univ Leipzig, Inst Expt Phys 1, Linnestr 5, D-04103 Leipzig, Germany. EM sangoro@physik.uni-leipzig.de RI Sangoro, Joshua/A-6573-2011; Iacob, Ciprian/Q-7812-2016 OI Sangoro, Joshua/0000-0002-5483-9528; FU Deutsche Forschungsgemeinschaft under the DFG [SPP 1191]; Polish State of Committee for Scientific Research [N N202 023440] FX Financial support from the Deutsche Forschungsgemeinschaft under the DFG SPP 1191 Priority Program on Ionic Liquids and Polish State of Committee for Scientific Research (grant no. N N202 023440) are gratefully acknowledged. NR 31 TC 7 Z9 7 U1 1 U2 33 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 2012 VL 2 IS 12 BP 5047 EP 5050 DI 10.1039/c2ra20560b PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 948ES UT WOS:000304487000007 ER PT J AU Serra-Crespo, P Stavitski, E Kapteijn, F Gascon, J AF Serra-Crespo, Pablo Stavitski, Eli Kapteijn, Freek Gascon, Jorge TI High compressibility of a flexible metal-organic framework SO RSC ADVANCES LA English DT Article ID HIGH-PRESSURE; CO2 ADSORPTION; PORE-SIZE; SEPARATION; MIL-53; CH4 AB The metal-organic framework NH2-MIL-53(In) shows a very high amorphization resistance (>20 GPa) together with a large compressibility (K-0 = 10.9 GPa). C1 [Serra-Crespo, Pablo; Kapteijn, Freek; Gascon, Jorge] Delft Univ Technol, NL-2628 BL Delft, Netherlands. [Stavitski, Eli] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA. RP Serra-Crespo, P (reprint author), Delft Univ Technol, Julianalaan 136, NL-2628 BL Delft, Netherlands. EM istavitski@bnl.gov; j.gascon@tudelft.nl RI Gascon, Jorge/E-8798-2010; Kapteijn, Frederik /F-2031-2010; Serra-Crespo, Pablo/A-3170-2012; Stavitski, Eli/C-4863-2009; Group, CE/C-3853-2009; Gascon, Joaquim/M-3598-2015; OI Gascon, Jorge/0000-0001-7558-7123; Kapteijn, Frederik /0000-0003-0575-7953; Gascon, Joaquim/0000-0002-5045-1585; Serra Crespo, Pablo/0000-0002-5106-0527 FU Dutch National Science Foundation (NWO-CW VENI); COMPRES, Consortium for Materials Properties Research in Earth Sciences under NSF [EAR 10-43050]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX J.G. gratefully acknowledges the Dutch National Science Foundation (NWO-CW VENI) for financial support. We are grateful to Zhiqiang Chen for his help with XRD experiments. This research was partially supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF Cooperative Agreement EAR 10-43050. 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 26 TC 36 Z9 36 U1 5 U2 41 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 2012 VL 2 IS 12 BP 5051 EP 5053 DI 10.1039/c2ra20528a PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 948ES UT WOS:000304487000008 ER PT S AU McDermott, G Le Gros, MA Larabell, CA AF McDermott, Gerry Le Gros, Mark A. Larabell, Carolyn A. BE Johnson, MA Martinez, TJ TI Visualizing Cell Architecture and Molecular Location Using Soft X-Ray Tomography and Correlated Cryo-Light Microscopy SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 SE Annual Review of Physical Chemistry LA English DT Review; Book Chapter DE fluorescence; localization; organelles; phenotype; reconstruction ID PROTEIN LOCALIZATION; BIOLOGICAL SPECIMENS; FLUORESCENT PROTEINS; SPATIAL-RESOLUTION; SINGLE MOLECULES; DRUG DISCOVERY; ULTRASTRUCTURE; INHERITANCE; PHOTONS; OPTICS AB Living cells are structured to create a range of microenvironments that support specific chemical reactions and processes. Understanding how cells function therefore requires detailed knowledge of both the subcellular architecture and the location of specific molecules within this framework. Here we review the development of two correlated cellular imaging techniques that fulfill this need. Cells are first imaged using cryogenic fluorescence microscopy to determine the location of molecules of interest that have been labeled with fluorescent tags. The same specimen is then imaged using soft X-ray tomography to generate a high-contrast, 3D reconstruction of the cells. Data from the two modalities are then combined to produce a composite, information-rich view of the cell. This correlated imaging approach can be applied across the spectrum of problems encountered in cell biology, from basic research to biotechnological and biomedical applications such as the optimization of biofuels and the development of new pharmaceuticals. C1 [McDermott, Gerry; Larabell, Carolyn A.] Univ Calif San Francisco, Dept Anat, San Francisco, CA 94158 USA. [McDermott, Gerry; Le Gros, Mark A.; Larabell, Carolyn A.] Natl Ctr Xray Tomog, Adv Light Source, Berkeley, CA 94720 USA. [Le Gros, Mark A.; Larabell, Carolyn A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP McDermott, G (reprint author), Univ Calif San Francisco, Dept Anat, San Francisco, CA 94158 USA. EM Carolyn.Larabell@ucsf.edu FU NCRR NIH HHS [P41 RR019664, RR019664]; NIDA NIH HHS [DA030320, R01 DA030320] NR 57 TC 28 Z9 28 U1 1 U2 32 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0066-426X BN 978-0-8243-1063-9 J9 ANNU REV PHYS CHEM JI Annu. Rev. Phys. Chem. PY 2012 VL 63 BP 225 EP 239 DI 10.1146/annurev-physchem-032511-143818 PG 15 WC Chemistry, Physical SC Chemistry GA BAI05 UT WOS:000304203500012 PM 22242730 ER PT S AU Gao, F Goodman, DW AF Gao, Feng Goodman, D. Wayne BE Johnson, MA Martinez, TJ TI Model Catalysts: Simulating the Complexities of Heterogeneous Catalysts SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 SE Annual Review of Physical Chemistry LA English DT Review; Book Chapter DE surface science; heterogeneous catalysis; model catalyst; single crystal; oxide-supported nanoparticle ID SCANNING-TUNNELING-MICROSCOPY; ENERGY-LOSS SPECTROSCOPY; TEMPERATURE-PROGRAMMED DESORPTION; SUPPORTED RHODIUM CATALYSTS; TITANIUM-OXIDE FILMS; STABILIZED METAL-CLUSTERS; ELECTRON-BEAM LITHOGRAPHY; ULTRATHIN AL2O3 FILMS; CO-NO REACTIONS; THIN MGO FILMS AB Surface-science investigations have contributed significantly to heterogeneous catalysis in the past several decades. Fundamental studies of reactive systems on metal single crystals have aided researchers in understanding the effect of surface structure on catalyst reactivity and selectivity for a number of important reactions. Recently, model systems, consisting of metal clusters deposited on planar oxide surfaces, have facilitated the study of metal particle-size and support effects. These model systems not only are useful for carrying out kinetic investigations, but are also amenable to surface spectroscopic techniques, thus enabling investigations under realistic pressures and at working temperatures. By combining surface-science characterization methods with kinetic measurements under realistic working conditions, researchers are continuing to advance the molecular-level understanding of heterogeneous catalysis and are narrowing the pressure and material gap between model and real-world catalysts. C1 [Gao, Feng] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA. [Goodman, D. Wayne] Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA. RP Gao, F (reprint author), Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA. EM feng.gao@pnnl.gov NR 120 TC 41 Z9 41 U1 3 U2 102 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0066-426X BN 978-0-8243-1063-9 J9 ANNU REV PHYS CHEM JI Annu. Rev. Phys. Chem. PY 2012 VL 63 BP 265 EP 286 DI 10.1146/annurev-physchem-032511-143722 PG 22 WC Chemistry, Physical SC Chemistry GA BAI05 UT WOS:000304203500014 PM 22242729 ER PT J AU Hou, Y Alam, TM Rodriguez, MA Nyman, M AF Hou, Yu Alam, Todd M. Rodriguez, Mark A. Nyman, May TI Aqueous compatibility of group IIIA monomers and Nb-polyoxoanions SO CHEMICAL COMMUNICATIONS LA English DT Article ID ION; NMR; CLUSTERS; KEGGIN; HETEROPOLYTUNGSTATES; HETEROPOLYNIOBATES; DECANIOBATE; CHEMISTRY; CATION; GA-69 AB Heteropolyanions, [GaNb18O54](15-) and [AlNb18O54](15-), have been synthesized and characterized. These represent the first examples of introducing group III elements into the heteropolyniobate family; achieved via compatible alkaline aqueous chemistry of group IIIA monomers and Nb-polyoxoanions. The open structure of the polyniobate results in expanded coordination of the tetrahedral Ga in aqueous medium. C1 [Hou, Yu; Alam, Todd M.; Rodriguez, Mark A.; Nyman, May] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Nyman, M (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mdnyman@sandia.gov RI Hou, Yu/H-1121-2012 FU United States Department of Energy [DE-AC04-94AL85000] FX Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94AL85000. We thank Reference Metals Co., Inc. (Bridgeville, PA) for the generous gift of hydrous niobium oxide. NR 32 TC 17 Z9 17 U1 1 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 48 BP 6004 EP 6006 DI 10.1039/c2cc31284k PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 945HL UT WOS:000304263600014 PM 22576837 ER PT J AU Zhang, CX Long, H Zhang, W AF Zhang, Chenxi Long, Hai Zhang, Wei TI A C-84 selective porphyrin macrocycle with an adaptable cavity constructed through alkyne metathesis SO CHEMICAL COMMUNICATIONS LA English DT Article ID FULLERENES; COMPLEXATION; SEPARATION; CHEMISTRY; C-70; C-60 AB A bisporphyrin macrocycle was constructed from a porphyrin-based diyne monomer in one step through alkyne metathesis. The fullerene binding studies (C-60, C-70 and C-84) showed the highest binding affinity of the macrocycle for C-84, which is in great contrast to its bisporphyrin four-armed cage analogue that showed the strongest binding with C-70. C1 [Zhang, Chenxi; Zhang, Wei] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. [Long, Hai] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Zhang, W (reprint author), Univ Colorado, Dept Chem & Biochem, Campus Box 215, Boulder, CO 80309 USA. EM wei.zhang@colorado.edu RI Long, Hai/C-5838-2015 FU National Science Foundation [DMR-1055705] FX We acknowledge National Science Foundation (DMR-1055705) for the funding support, and Dr Yinghua (Alice) Jin for the help with the manuscript preparation. NR 18 TC 21 Z9 22 U1 1 U2 22 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 49 BP 6172 EP 6174 DI 10.1039/c2cc32571c PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 946OZ UT WOS:000304363500031 PM 22588578 ER PT J AU Klivansky, LM Hanifi, D Koshkakaryan, G Holycross, DR Gorski, EK Wu, Q Chai, MH Liu, Y AF Klivansky, Liana M. Hanifi, David Koshkakaryan, Gayane Holycross, Daniel R. Gorski, Ewa K. Wu, Qin Chai, Minghui Liu, Yi TI A complementary disk-shaped pi electron donor-acceptor pair with high binding affinity SO CHEMICAL SCIENCE LA English DT Article ID DENSITY-FUNCTIONAL THEORY; DISCOTIC LIQUID-CRYSTALS; IONIC PHASE-TRANSITION; CHARGE-TRANSFER; DIIMIDE DERIVATIVES; MOLECULAR DESIGN; AQUEOUS-SOLUTION; HETERO-DUPLEXES; CROWN-ETHERS; COMPLEX AB Hexaazatriphenylene triimides (HAT) have been shown to be a novel class of disk-shaped pi electron acceptors that pair with donors with complementary shape and electron demands, such as triphenylene (TP) derivatives. The donor-acceptor (DA) pair forms a strong charge-transfer complex in CH2Cl2 with an association constant of 2.6 X 10(4)M(-1), which is remarkable for a recognition system that is solely based on electrostatic interactions between two p systems. NMRstudies, along with molecular modelling, have revealed a complementary charge distribution and an "eclipsed" conformation in the DA complex. The strong DA interaction results in extended alternating DA stacks in the thin film and mesophases. C1 [Holycross, Daniel R.; Gorski, Ewa K.; Chai, Minghui] Cent Michigan Univ, Dept Chem, Mt Pleasant, MI 48859 USA. [Klivansky, Liana M.; Hanifi, David; Koshkakaryan, Gayane; Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Wu, Qin] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Chai, MH (reprint author), Cent Michigan Univ, Dept Chem, Mt Pleasant, MI 48859 USA. EM qinwu@bnl.gov; chai1m@cmich.edu; yliu@lbl.gov RI Liu, yi/A-3384-2008; Wu, Qin/C-9483-2009 OI Liu, yi/0000-0002-3954-6102; Wu, Qin/0000-0001-6350-6672 FU Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Basic Energy Science [DE-AC02-98CH10886] FX This work was performed at the Molecular Foundry, and the X-ray scattering experiment was performed as a user project at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, both 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. The computational work was carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Science, under contract No. DE-AC02-98CH10886. We thank Dr Alexander Hexemer, Dr Eric Schaible and Mr. Steven Alvarez from ALS for their help with X-ray scattering experiments. NR 94 TC 14 Z9 14 U1 1 U2 60 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 J9 CHEM SCI JI Chem. Sci. PY 2012 VL 3 IS 6 BP 2009 EP 2014 DI 10.1039/c2sc20241g PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 946PL UT WOS:000304365000037 ER PT J AU Johnson, BM Katz, JI Schilling, O AF Johnson, Bryan M. Katz, Jonathan I. Schilling, Oleg TI A von Neumann-Smagorinsky turbulent transport model for stratified shear flows SO INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS LA English DT Article DE stratified flow; shear flow; turbulence modelling; transport coefficients; turbulent diffusion ID LARGE-EDDY SIMULATIONS AB A simple subgrid turbulent diffusion model based on an analogy to the von Neumann-Richtmyer artificial viscosity is explored for use in modelling mixing in turbulent stratified shear flow. The model may be more generally applicable to multicomponent turbulent hydrodynamics and to subgrid turbulent transport of momentum, composition and energy. As in the case of the von Neumann artificial viscosity and many subgrid-scale models for large-eddy simulation, the turbulent diffusivity explicitly depends on the grid size and is not based on a quantitative model of the unresolved turbulence. In order to address the issue that it is often not known a priori when and where a flow will become turbulent, the turbulent diffusivity is set to zero when the flow is expected to be stable on the basis of a Richardson/Rayleigh-Taylor stability criterion, in analogy to setting the von Neumann artificial viscosity to zero in expanding flows. One-dimensional predictions of this model applied to a simple shear flow configuration are compared to those obtained using a K-e model. The density and velocity profiles predicted by both models are shown to be very similar. C1 [Johnson, Bryan M.; Katz, Jonathan I.; Schilling, Oleg] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Katz, Jonathan I.] Washington Univ, Dept Phys, St Louis, MO 63130 USA. [Katz, Jonathan I.] Washington Univ, McDonnell Ctr Space Sci, St Louis, MO 63130 USA. [Katz, Jonathan I.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Katz, JI (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. EM katz@wuphys.wustl.edu OI Schilling, Oleg/0000-0002-0623-2940 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; U.S. Department of Energy by Los Alamos National Laboratory [DE-AC52-06NA25396] FX We thank G. Dimonte, P. E. Dimotakis, R. A. Gore, L. G. Margolin, D. I. Meiron and G. B. Zimmerman for useful discussions. JIK thanks the Los Alamos National Laboratory and the Lawrence Livermore National Laboratory for hospitality. 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 by Los Alamos National Laboratory under contract DE-AC52-06NA25396. NR 31 TC 0 Z9 0 U1 0 U2 7 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1061-8562 J9 INT J COMPUT FLUID D JI Int. J. Comput. Fluid Dyn. PY 2012 VL 26 IS 3 BP 173 EP 179 DI 10.1080/10618562.2012.670226 PG 7 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA 945HX UT WOS:000304264800003 ER PT J AU Ritchie, B AF Ritchie, Burke TI General Solution of the Coulomb-Dirac Problem: Calculation of a Divergence-Free Lamb Shift SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY LA English DT Article; Proceedings Paper CT 51st International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology CY FEB 25-MAR 01, 2011 CL St Simons Isl, GA SP Univ Florida, John Wiley & Sons, AF off Sci Res (AFOSR), Army Res Off (ARO), Dept Energy (DOE), Off Naval Res (ONR), Q-Chem, Royal Soc Chem, Univ Florida, Coll Liberal Arts & Sci, Univ Florida, Off Res & Grad Programs, Drs Andrew & Anne McCammon, Quantum Theory Project DE general solution; Dirac; Coulomb ID EQUATION-OF-MOTION; PHOTON; MAXWELL AB Paul Dirac's time-dependent equation is inferred from the scalar product of an electron's four-momentum and an electromagnetic four-potential on identifying an electromagnetic carrier-wave energy with the electron's rest-mass energy (Maxwell-Dirac equivalency). Dirac's Schroedinger-like temporally harmonic solution is not the general solution to his time-dependent equation, because it constrains all four components of his vector wave function to oscillate in time at a single frequency. In fact, it is equivalent to an approximation method known as adiabatic elimination, which is widely used in the optical-physics literature to solve temporally coupled equations. The general time-dependent solution for the Coulomb problem includes coupled positive-and negative-energy states whose wave function is a mixture of bound and unbound components. The Maxwell-Dirac equivalency permits the unbound component, which is known as Zitterbewegung in the free-elecron problem, to be interpreted as a photonic component, which conserves energy for a ground state in which the electron simultaneously occupies two states whose separation is of order 2mc(2). Equations of motion for a photon, which are formed from the scalar product of a photon's four-momentum and an electromagnetic four-potential, are also presented and used to calculate a divergence-free Lamb shift. Finally, Dirac's general time-dependent solution is shown to contain subatomic bound states for the Coulomb problem, even though such states are forbidden in Dirac's standard solution. These states exist for an electron, whose positive-(negative-) energy motion is attractive (repulsive), or for a positron, whose positive-(negative-) energy motion is repulsive (attractive), respectively. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 112: 5-15, 2012 C1 [Ritchie, Burke] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Ritchie, Burke] Livermore Software Technol Corp, Livermore, CA 94550 USA. RP Ritchie, B (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM ritchie1@llnl.gov NR 16 TC 0 Z9 0 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0020-7608 J9 INT J QUANTUM CHEM JI Int. J. Quantum Chem. PD JAN PY 2012 VL 112 IS 1 SI SI BP 5 EP 15 DI 10.1002/qua.23093 PG 11 WC Chemistry, Physical; Mathematics, Interdisciplinary Applications; Physics, Atomic, Molecular & Chemical SC Chemistry; Mathematics; Physics GA 947DA UT WOS:000304405800002 ER PT J AU Zhang, XG Xiang, T AF Zhang, X. -G. Xiang, T. TI Tunable Coulomb Blockade and Giant Coulomb Blockade Magnetoresistance in a Double Quantum Dot System SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY LA English DT Article; Proceedings Paper CT 51st International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology CY FEB 25-MAR 01, 2011 CL St Simons Isl, GA SP Univ Florida, John Wiley & Sons, AF off Sci Res (AFOSR), Army Res Off (ARO), Dept Energy (DOE), Off Naval Res (ONR), Q-Chem, Royal Soc Chem, Univ Florida, Coll Liberal Arts & Sci, Univ Florida, Off Res & Grad Programs, Drs Andrew & Anne McCammon, Quantum Theory Project DE coulomb blockade; magnetoresistance; quantum dot; tunneling ID TRANSPORT AB We propose a Hubbard model to describe the tunneling effect of electrons in a double quantum dot system connected in the parallel circuit configuration to electrodes. The change in the interdot coupling is shown to dramatically influence the Coulomb blockade (CB) properties. For magnetic double dots, the interdot coupling can be tuned by the external magnetic field, leading to a giant CB magnetoresistance. Possible detection of this effect in organic magnetic molecular systems is discussed. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 112: 28-32, 2012* C1 [Zhang, X. -G.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Zhang, X. -G.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. [Xiang, T.] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Xiang, T.] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China. RP Zhang, XG (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM xgz@ornl.gov NR 18 TC 2 Z9 2 U1 1 U2 7 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0020-7608 J9 INT J QUANTUM CHEM JI Int. J. Quantum Chem. PD JAN PY 2012 VL 112 IS 1 SI SI BP 28 EP 32 DI 10.1002/qua.23196 PG 5 WC Chemistry, Physical; Mathematics, Interdisciplinary Applications; Physics, Atomic, Molecular & Chemical SC Chemistry; Mathematics; Physics GA 947DA UT WOS:000304405800004 ER PT J AU Yao, YX Wang, CZ Ho, KM AF Yao, Y. X. Wang, C. Z. Ho, K. M. TI The Benchmark of Gutzwiller Density Functional Theory in Hydrogen Systems SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY LA English DT Article; Proceedings Paper CT 51st International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology CY FEB 25-MAR 01, 2011 CL St Simons Isl, GA SP Univ Florida, John Wiley & Sons, AF off Sci Res (AFOSR), Army Res Off (ARO), Dept Energy (DOE), Off Naval Res (ONR), Q-Chem, Royal Soc Chem, Univ Florida, Coll Liberal Arts & Sci, Univ Florida, Off Res & Grad Programs, Drs Andrew & Anne McCammon, Quantum Theory Project DE density functional theory; Gutzwiller approximation; static correlation equal; first-principles; electronic structure ID CORRELATION-ENERGY; TRANSITION-METALS; EXCHANGE; THERMOCHEMISTRY; APPROXIMATIONS; FERROMAGNETISM AB We propose an approximate form of the exchange-correlation energy functional for the Gutzwiller density functional theory. It satisfies certain physical constraints in both weak and strong electron correlation limits. We benchmark the Gutzwiller density functional approximation in the hydrogen systems, where the static correlation error is shown to be negligible. The good transferability is demonstrated by applications to the hydrogen molecule and some crystal structures. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 240-246, 2012 C1 [Yao, Y. X.; Wang, C. Z.; Ho, K. M.] Iowa State Univ, Ames Lab, US DOE, Dept Phys & Astron, Ames, IA 50011 USA. RP Yao, YX (reprint author), Iowa State Univ, Ames Lab, US DOE, Dept Phys & Astron, Ames, IA 50011 USA. EM ykent@iastate.edu NR 28 TC 4 Z9 4 U1 0 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0020-7608 EI 1097-461X J9 INT J QUANTUM CHEM JI Int. J. Quantum Chem. PD JAN PY 2012 VL 112 IS 1 SI SI BP 240 EP 246 DI 10.1002/qua.23238 PG 7 WC Chemistry, Physical; Mathematics, Interdisciplinary Applications; Physics, Atomic, Molecular & Chemical SC Chemistry; Mathematics; Physics GA 947DA UT WOS:000304405800027 ER PT J AU Choi, J Dixon, KR Wick, DV Bagwell, BE Soehnel, GH Clark, B AF Choi, Junoh Dixon, Kevin R. Wick, David V. Bagwell, Brett E. Soehnel, Grant H. Clark, Brian TI Iris imaging system with adaptive optical elements SO JOURNAL OF ELECTRONIC IMAGING LA English DT Article ID RECOGNITION AB Iris recognition utilizes distinct patterns found in the human iris to perform identification. Image acquisition is a critical first step toward successful operation of iris recognition systems. However, the quality of iris images required by standard iris recognition algorithms puts stringent constraints on the imaging systems, which results in a constrained capture volume. We have incorporated adaptive optical elements to expand the capture volume of a 3-m stand-off iris recognition system. (c) 2012 SPIE and IS&T. [DOI: 10.1117/1.JEI.21.1.013004] C1 [Choi, Junoh; Dixon, Kevin R.; Wick, David V.; Bagwell, Brett E.; Soehnel, Grant H.; Clark, Brian] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Choi, J (reprint author), Sandia Natl Labs, POB 5800,MS 0406, Albuquerque, NM 87185 USA. EM jchoi@sandia.gov FU Sandia's Laboratory-Directed Research and Development Program FX We would like to acknowledge the Joint Service Small Arms Program at the Picatinny Arsenal (Eric Beckel, Terry Rice, and John Edwards) for their support in developing the Picatinny adaptive lens. The Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the United States Department of Energy under Contract No. DE-AC04-94AL85000. This work was supported by Sandia's Laboratory-Directed Research and Development Program. NR 16 TC 2 Z9 2 U1 0 U2 3 PU IS&T & SPIE PI BELLINGHAM PA 1000 20TH ST, BELLINGHAM, WA 98225 USA SN 1017-9909 J9 J ELECTRON IMAGING JI J. Electron. Imaging PD JAN-MAR PY 2012 VL 21 IS 1 AR 013004 DI 10.1117/1.JEI.21.1.013004 PG 5 WC Engineering, Electrical & Electronic; Optics; Imaging Science & Photographic Technology SC Engineering; Optics; Imaging Science & Photographic Technology GA 944HL UT WOS:000304189800016 ER PT J AU Andresen, GB Ashkezari, MD Baquero-Ruiz, M Bertsche, W Bowe, PD Butler, E Cesar, CL Chapman, S Charlton, M Deller, A Eriksson, S Fajans, J Friesen, T Fujiwara, MC Gill, DR Gutierrez, A Hangst, JS Hardy, WN Hayden, ME Humphries, AJ Hydomako, R Jenkins, MJ Jonsell, S Jorgensen, LV Kurchaninov, L Madsen, N McKenna, JTK Menary, S Nolan, P Olchanski, K Olin, A Povilus, A Pusa, P Robicheaux, F Sampson, J Sarid, E Seddon, D el Nasr, SS Silveira, DM So, C Storey, JW Thompson, RI Thornhill, J Wells, D van der Werf, DP Wurtele, JS Yamazaki, Y AF Andresen, G. B. Ashkezari, M. D. Baquero-Ruiz, M. Bertsche, W. Bowe, P. D. Butler, E. Cesar, C. L. Chapman, S. Charlton, M. Deller, A. Eriksson, S. Fajans, J. Friesen, T. Fujiwara, M. C. Gill, D. R. Gutierrez, A. Hangst, J. S. Hardy, W. N. Hayden, M. E. Humphries, A. J. Hydomako, R. Jenkins, M. J. Jonsell, S. Jorgensen, L. V. Kurchaninov, L. Madsen, N. McKenna, J. T. K. Menary, S. Nolan, P. Olchanski, K. Olin, A. Povilus, A. Pusa, P. Robicheaux, F. Sampson, J. Sarid, E. Seddon, D. el Nasr, S. Seif Silveira, D. M. So, C. Storey, J. W. Thompson, R. I. Thornhill, J. Wells, D. van der Werf, D. P. Wurtele, J. S. Yamazaki, Y. TI The ALPHA-detector: Module Production and Assembly SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Particle tracking detectors; Large detector systems for particle and astroparticle physics; Particle tracking detectors (Solid-state detectors) ID ANTIHYDROGEN AB ALPHA is one of the experiments situated at CERN's Antiproton Decelerator (AD). A Silicon Vertex Detector (SVD) is placed to surround the ALPHA atom trap. The main purpose of the SVD is to detect and locate antiproton annihilation events by means of the emitted charged pions. The SVD system is presented with special focus given to the design, fabrication and performance of the modules. C1 [McKenna, J. T. K.; Nolan, P.; Pusa, P.; Sampson, J.; Seddon, D.; Thornhill, J.; Wells, D.] Univ Liverpool, Dept Phys, Liverpool L69 7ZE, Merseyside, England. [Andresen, G. B.; Bowe, P. D.; Hangst, J. S.] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark. [Ashkezari, M. D.; Hayden, M. E.] Simon Fraser Univ, Dept Phys, Burnaby, BC V5A 1S6, Canada. [Baquero-Ruiz, M.; Chapman, S.; Fajans, J.; Povilus, A.; So, C.; Wurtele, J. S.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Bertsche, W.; Charlton, M.; Deller, A.; Eriksson, S.; Humphries, A. J.; Jenkins, M. J.; Jorgensen, L. V.; Madsen, N.; van der Werf, D. P.] Swansea Univ, Dept Phys, Swansea SA2 8PP, W Glam, Wales. [Cesar, C. L.] Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, Brazil. [Fajans, J.; Wurtele, J. S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Friesen, T.; Fujiwara, M. C.; Hydomako, R.; Thompson, R. I.] Univ Calgary, Dept Phys & Astron, Calgary, AB T2N 1N4, Canada. [Fujiwara, M. C.; Gill, D. R.; Kurchaninov, L.; Olchanski, K.; Olin, A.; Storey, J. W.] TRIUMF, Vancouver, BC V6T 2A3, Canada. [Gutierrez, A.; Hardy, W. N.; el Nasr, S. Seif] Univ British Columbia, Dept Phys & Astron, Vancouver, BC V6T 1Z1, Canada. [Jonsell, S.] Stockholm Univ, SE-10691 Stockholm, Sweden. [Menary, S.] York Univ, Dept Phys & Astron, Toronto, ON M3J 1P3, Canada. [Robicheaux, F.] Auburn Univ, Dept Phys, Auburn, AL 36849 USA. [Sarid, E.] Nucl Res Ctr Negev, Dept Phys, IL-84190 Beer Sheva, Israel. [Silveira, D. M.; Yamazaki, Y.] RIKEN, Atom Phys Lab, Wako, Saitama 3510198, Japan. [Yamazaki, Y.] Univ Tokyo, Grad Sch Arts & Sci, Tokyo 1538902, Japan. [Butler, E.] CERN, CH-1211 Geneva 23, Switzerland. RP Pusa, P (reprint author), Univ Liverpool, Dept Phys, Liverpool L69 7ZE, Merseyside, England. EM petteri.pusa@cern.ch RI Fajans, Joel/J-6597-2016; Madsen, Niels/G-3548-2013; Bertsche, William/A-3678-2012; Jonsell, Svante/J-2251-2016; wurtele, Jonathan/J-6278-2016; Robicheaux, Francis/F-4343-2014; OI Andresen, Gorm Bruun/0000-0002-4820-020X; Fajans, Joel/0000-0002-4403-6027; van der Werf, Dirk/0000-0001-5436-5214; Madsen, Niels/0000-0002-7372-0784; Bertsche, William/0000-0002-6565-9282; Jonsell, Svante/0000-0003-4969-1714; wurtele, Jonathan/0000-0001-8401-0297; Robicheaux, Francis/0000-0002-8054-6040; Butler, Eoin/0000-0003-0947-7166 FU CNPq; FINEP/RENAFAE (Brazil); NSERC; NRC/TRIUMF; AIF; FQRNT (Canada); FNU (Denmark); ISF (Israel); MEXT (Japan); VR (Sweden); EPSRC; Royal Society; Leverhulme Trust (UK); DOE; NSF (USA) FX This work was supported in part by CNPq, FINEP/RENAFAE (Brazil), NSERC, NRC/TRIUMF, AIF, FQRNT (Canada), FNU (Denmark), ISF (Israel), MEXT (Japan), VR (Sweden), EPSRC, the Royal Society and the Leverhulme Trust (UK) and DOE, NSF (USA). NR 5 TC 6 Z9 6 U1 0 U2 8 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 2012 VL 7 AR C01051 DI 10.1088/1748-0221/7/01/C01051 PG 10 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200051 ER PT J AU Bartolini, R Clarke, C Delerue, N Doucas, G Reichold, A AF Bartolini, R. Clarke, C. Delerue, N. Doucas, G. Reichold, A. TI Electron bunch profile reconstruction in the few fs regime using coherent Smith-Purcell radiation SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Beam-line instrumentation (beam position and profile monitors; beam-intensity monitors; bunch length monitors); Accelerator Subsystems and Technologies ID ACCELERATOR AB Advanced accelerators for fourth generation light sources based on high brightness linacs or laser-driven wakefield accelerators will operate with intense, highly relativistic electron bunches that are only a few fs long. Diagnostic techniques for the determination of temporal profile of such bunches are required to be non invasive, single shot, economic and with the required resolution in the fs regime. The use of a radiative process such as coherent Smith-Purcell radiation (SPR), is particularly promising with this respect. In this technique the beam is made to radiate a small amount of electromagnetic radiation and the temporal profile is reconstructed from the measured spectral distribution of the radiation. We summarise the advantages of SPR and present the design parameters and preliminary results of the experiments at the FACET facility at SLAC. We also discuss a new approach to the problem of the recovery of the 'missing phase', which is essential for the accurate reconstruction of the temporal bunch profile. C1 [Bartolini, R.; Doucas, G.; Reichold, A.] Univ Oxford, John Adams Inst, Oxford OX1 3RH, England. [Bartolini, R.] Diamond Light Sources, Chilton OX11 0DE, Oxon, England. [Clarke, C.] SLAC, Menlo Pk, CA 94025 USA. Univ Paris 11, LAL, F-91898 Orsay, France. RP Bartolini, R (reprint author), Univ Oxford, John Adams Inst, Keble Rd, Oxford OX1 3RH, England. EM riccardo.bartolini@physics.ox.ac.uk RI bartolini, riccardo/B-1021-2012 FU FACET team FX We would like to thank R. Tovey and K. Pattel for help in the initial stage of this investigation and the FACET team for the support during the experimental tests at SLAC. NR 18 TC 4 Z9 4 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 2012 VL 7 AR P01009 DI 10.1088/1748-0221/7/01/P01009 PG 10 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200123 ER PT J AU Cardani, L Gironi, L Beeman, JW Dafinei, I Ge, Z Pessina, G Pirro, S Zhu, Y AF Cardani, L. Gironi, L. Beeman, J. W. Dafinei, I. Ge, Z. Pessina, G. Pirro, S. Zhu, Y. TI Performance of a large TeO2 crystal as a cryogenic bolometer in searching for neutrinoless double beta decay SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Cryogenic detectors; Calorimeters ID CUORICINO; DETECTORS; ARRAY; MASS AB Bolometers are ideal devices in the search for neutrinoless Double Beta Decay (0 nu DBD). Enlarging the mass of individual detectors would simplify the construction of a large experiment, but would also decrease the background per unit mass induced by alpha-emitters located close to the surfaces and background arising from external and internal gamma's. We present the very promising results obtained with a 2.13 kg TeO2 crystal. This bolometer, cooled down to a temperature of 10.5mK in a dilution refrigerator located deep underground in the Gran Sasso National Laboratories, represents the largest thermal detector ever operated. The detector exhibited an energy resolution spanning a range from 3.9 keV (at 145 keV) to 7.8 keV (at the 2615 gamma-line of Tl-208) FWHM. We discuss the decrease in the background per unit mass that can be achieved increasing the mass of a bolometer. C1 [Gironi, L.; Pessina, G.; Pirro, S.] Ist Nazl Fis Nucl, Sez Milano Bicocca, I-20126 Milan, Italy. [Cardani, L.; Dafinei, I.] Ist Nazl Fis Nucl, Sez Roma 1, I-00185 Rome, Italy. [Gironi, L.] Univ Milano Bicocca, Dipartimento Fis, I-20126 Milan, Italy. [Beeman, J. W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Ge, Z.; Zhu, Y.] Chinese Acad Sci, Shanghai Inst Ceram, Shanghai 200050, Peoples R China. RP Pirro, S (reprint author), Ist Nazl Fis Nucl, Sez Milano Bicocca, I-20126 Milan, Italy. EM Stefano.Pirro@mib.infn.it RI Gironi, Luca/P-2860-2016; OI Gironi, Luca/0000-0003-2019-0967; Cardani, Laura/0000-0001-5410-118X; Pessina, Gianluigi Ezio/0000-0003-3700-9757 NR 24 TC 6 Z9 6 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 2012 VL 7 AR P01020 DI 10.1088/1748-0221/7/01/P01020 PG 13 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200134 ER PT J AU Chatrchyan, S Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Bergauer, T Dragicevic, M Ero, J Fabjan, C Friedl, M Fruhwirth, R Ghete, VM Hammer, J Hansel, S Hoch, M Hormann, N Hrubec, J Jeitler, M Kiesenhofer, W Krammer, M Liko, D Mikulec, I Pernicka, M Rahbaran, B Rohringer, H Schofbeck, R Strauss, J Taurok, A Teischinger, F Trauner, C Wagner, P Waltenberger, W Walzel, G Widl, E Wulz, CE Mossolov, V Shumeiko, N Gonzalez, JS Bansal, S Benucci, L De Wolf, EA Janssen, X Luyckx, S Maes, T Mucibello, L Ochesanu, S Roland, B Rougny, R Selvaggi, M Van Haevermaet, H Van Mechelen, P Van Remortel, N Blekman, F Blyweert, S D'Hondt, J Suarez, RG Kalogeropoulos, A Maes, M Olbrechts, A Van Doninck, W Van Mulders, P Van Onsem, GP Villella, I Charaf, O Clerbaux, B De Lentdecker, G Dero, V Gay, APR Hammad, GH Hreus, T Marage, PE Raval, A Thomas, L Vander Marcken, G Vander Velde, C Vanlaer, P Adler, V Cimmino, A Costantini, S Grunewald, M Klein, B Lellouch, J Marinov, A Mccartin, J Ryckbosch, D Thyssen, F Tytgat, M Vanelderen, L Verwilligen, P Walsh, S Zaganidis, N Basegmez, S Bruno, G Caudron, J Ceard, L Gil, EC De Jeneret, JD Delaere, C Favart, D Giammanco, A Gregoire, G Hollar, J Lemaitre, V Liao, J Militaru, O Nuttens, C Ovyn, S Pagano, D Pin, A Piotrzkowski, K Schul, N Beliy, N Caebergs, T Daubie, E Alves, GA Brito, L Damiao, DD Pol, ME Souza, MHG Alda, WL Carvalho, W Da Costa, EM Martins, CD De Souza, SF Figueiredo, DM Mundim, L Nogima, H Oguri, V Da Silva, WLP Santoro, A Do Amaral, SMS Sznajder, A Anjos, TS Bernardes, CA Dias, FA Tomei, TRFP Gregores, EM Lagana, C Marinho, F Mercadante, PG Novaes, SF Padula, SS Darmenov, N Genchev, V Iaydjiev, P Piperov, S Rodozov, M Stoykova, S Sultanov, G Tcholakov, V Trayanov, R Vutova, M Dimitrov, A Hadjiiska, R Karadzhinova, A Kozhuharov, V Litov, L Mateev, M Pavlov, B Petkov, P Bian, JG Chen, GM Chen, HS Jiang, CH Liang, D Liang, S Meng, X Tao, J Wang, J Wang, J Wang, X Wang, Z Xiao, H Xu, M Zang, J Zhang, Z Ban, Y Guo, S Guo, Y Li, W Mao, Y Qian, SJ Teng, H Zhu, B Zou, W Cabrera, A Moreno, BG Rios, AAO Oliveros, AFO Sanabria, JC Godinovic, N Lelas, D Lelas, K Plestina, R Polic, D Puljak, I Antunovic, Z Dzelalija, M Kovac, M Brigljevic, V Duric, S Kadija, K Luetic, J Morovic, S Attikis, A Galanti, M Mousa, J Nicolaou, C Ptochos, F Razis, PA Finger, M Finger, M Assran, Y Kamel, AE Khalil, S Mahmoud, MA Radi, A Hektor, A Kadastik, M Muntel, M Raidal, M Rebane, L Tiko, A Azzolini, V Eerola, P Fedi, G Voutilainen, M Czellar, S Harkonen, J Heikkinen, A Karimaki, V Kinnunen, R Kortelainen, MJ Lampen, T Lassila-Perini, K Lehti, S Linden, T Luukka, P Maenpaa, T Tuominen, E Tuominiemi, J Tuovinen, E Ungaro, D Wendland, L Banzuzi, K Karjalainen, A Korpela, A Tuuva, T Sillou, D Besancon, M Choudhury, S Dejardin, M Denegri, D Fabbro, B Faure, JL Ferri, F Ganjour, S Givernaud, A Gras, P De Monchenault, GH Jarry, P Locci, E Malcles, J Marionneau, M Millischer, L Rander, J Rosowsky, A Shreyber, I Titov, M Baffioni, S Beaudette, F Benhabib, L Bianchini, L Bluj, M Broutin, C Busson, P Charlot, C Dahms, T Dobrzynski, L Elgammal, S de Cassagnac, RG Haguenauer, M Mine, P Mironov, C Ochando, C Paganini, P Sabes, D Salerno, R Sirois, Y Thiebaux, C Veelken, C Zabi, A Agram, JL Andrea, J Bloch, D Bodin, D Brom, JM Cardaci, M Chabert, EC Collard, C Conte, E Drouhin, F Ferro, C Fontaine, JC Gele, D Goerlach, U Greder, S Juillot, P Karim, M Le Bihan, AC Mikami, Y Van Hove, P Fassi, F Mercier, D Baty, C Beauceron, S Beaupere, N Bedjidian, M Bondu, O Boudoul, G Boumediene, D Brun, H Chasserat, J Chierici, R Contardo, D Depasse, P El Mamouni, H Fay, J Gascon, S Ille, B Kurca, T Le Grand, T Lethuillier, M Mirabito, L Perries, S Sordini, V Tosi, S Tschudi, Y Verdier, P Viret, S Lomidze, D Anagnostou, G Beranek, S Edelhoff, M Feld, L Heracleous, N Hindrichs, O Jussen, R Klein, K Merz, J Mohr, N Ostapchuk, A Perieanu, A Raupach, F Sammet, J Schael, S Sprenger, D Weber, H Weber, M Wittmer, B Zhukov, V Ata, M Dietz-Laursonn, E Erdmann, M Hebbeker, T Heidemann, C Hinzmann, A Hoepfner, K Klimkovich, T Klingebiel, D Kreuzer, P Lanske, D Lingemann, J Magass, C Merschmeyer, M Meyer, A Papacz, P Pieta, H Reithler, H Schmitz, SA Sonnenschein, L Steggemann, J Teyssier, D Bontenackels, M Cherepanov, V Davids, M Flugge, G Geenen, H Giffels, M Ahmad, WH Hoehle, F Kargoll, B Kress, T Kuessel, Y Linn, A Nowack, A Perchalla, L Pooth, O Rennefeld, J Sauerland, P Stahl, A Tornier, D Zoeller, MH Martin, MA Behrenhoff, W Behrens, U Bergholz, M Bethani, A Borras, K Cakir, A Campbell, A Castro, E Dammann, D Eckerlin, G Eckstein, D Flossdorf, A Flucke, G Geiser, A Hauk, J Jung, H Kasemann, M Katsas, P Kleinwort, C Kluge, H Knutsson, A Kramer, M Krucker, D Kuznetsova, E Lange, W Lohmann, W Lutz, B Mankel, R Marienfeld, M Melzer-Pellmann, IA Meyer, AB Mnich, J Mussgiller, A Olzem, J Petrukhin, A Pitzl, D Raspereza, A Rosin, M Schmidt, R Schoerner-Sadenius, T Sen, N Spiridonov, A Stein, M Tomaszewska, J Walsh, R Wissing, C Autermann, C Blobel, V Bobrovskyi, S Draeger, J Enderle, H Gebbert, U Gorner, M Hermanns, T Kaschube, K Kaussen, G Kirschenmann, H Klanner, R Lange, J Mura, B Naumannemme, S Nowak, F Pietsch, N Sander, C Schettler, H Schleper, P Schlieckau, E Schroder, M Schum, T Stadie, H Steinbruck, G Thomsen, J Barth, C Bauer, J Berger, J Buege, V Chwalek, T De Boer, W Dierlamm, A Dirkes, G Feindt, M Gruschke, J Hackstein, C Hartmann, F Heinrich, M Held, H Hoffmann, KH Honc, S Katkov, I Komaragiri, JR Kuhr, T Martschei, D Mueller, S Muller, T Niegel, M Oberst, O Oehler, A Ott, J Peiffer, T Quast, G Rabbertz, K Ratnikov, F Ratnikova, N Renz, M Rocker, S Saout, C Scheurer, A Schieferdecker, P Schilling, FP Schmanau, M Schott, G Simonis, HJ Stober, FM Troendle, D Wagner-Kuhr, J Weiler, T Zeise, M Ziebarth, EB Daskalakis, G Geralis, T Kesisoglou, S Kyriakis, A Loukas, D Manolakos, I Markou, A Markou, C Mavrommatis, C Ntomari, E Petrakou, E Gouskos, L Mertzimekis, TJ Panagiotou, A Saoulidou, N Stiliaris, E Evangelou, I Foudas, C Kokkas, P Manthos, N Papadopoulos, I Patras, V Triantis, FA Aranyi, A Bencze, G Boldizsar, L Hajdu, C Hidas, P Horvath, D Kapusi, A Krajczar, K Sikler, F Veres, GI Vesztergombi, G Beni, N Molnar, J Palinkas, J Szillasi, Z Veszpremi, V Karancsi, J Raics, P Trocsanyi, ZL Ujvari, B Beri, SB Bhatnagar, V Dhingra, N Gupta, R Jindal, M Kaur, M Kohli, JM Mehta, MZ Nishu, N Saini, LK Sharma, A Singh, AP Singh, J Singh, SP Ahuja, S Choudhary, BC Gupta, P Kumar, A Kumar, A Malhotra, S Naimuddin, M Ranjan, K Shivpuri, RK Banerjee, S Bhattacharya, S Dutta, S Gomber, B Jain, S Jain, S Khurana, R Sarkar, S Choudhury, RK Dutta, D Kailas, S Kumar, V Mehta, P Mohanty, AK Pant, LM Shukla, P Aziz, T Guchait, M Gurtu, A Maity, M Majumder, D Majumder, G Mathew, T Mazumdar, K Mohanty, GB Parida, B Saha, A 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Rose, K. Schnetzer, S. Somalwar, S. Stone, R. Thomas, S. Cerizza, G. Hollingsworth, M. Spanier, S. Yang, Z. C. York, A. Eusebi, R. Flanagan, W. Gilmore, J. Gurrola, A. Kamon, T. Khotilovich, V. Montalvo, R. Osipenkov, I. Pakhotin, Y. Perloff, A. Roe, J. Safonov, A. Sengupta, S. Suarez, I. Tatarinov, A. Toback, D. Akchurin, N. Bardak, C. Damgov, J. Dudero, P. R. Jeong, C. Kovitanggoon, K. Lee, S. W. Libeiro, T. Mane, P. Roh, Y. Sill, A. Volobouev, I. Wigmans, R. Yazgan, E. Appelt, E. Brownson, E. Engh, D. Florez, C. Gabella, W. Issah, M. Johns, W. Johnston, C. Kurt, P. Maguire, C. Melo, A. Sheldon, P. Snook, B. Tuo, S. Velkovska, J. Arenton, M. W. Balazs, M. Boutle, S. Cox, B. Francis, B. Goadhouse, S. Goodell, J. Hirosky, R. Ledovskoy, A. Lin, C. Neu, C. Wood, J. Yohay, R. Gollapinni, S. Harr, R. Karchin, P. E. Don, C. Kottachchi Kankanamge Lamichhane, P. Mattson, M. Milstene, C. Sakharov, A. Anderson, M. Bachtis, M. Belknap, D. Bellinger, J. N. Carlsmith, D. Cepeda, M. Dasu, S. Efron, J. Friis, E. Gray, L. Grogg, K. S. Grothe, M. Hall-Wilton, R. Herndon, M. Herve, A. Klabbers, P. Klukas, J. Lanaro, A. Lazaridis, C. Leonard, J. Loveless, R. Mohapatra, A. Ojalvo, I. Parker, W. Ross, I. Savin, A. Smith, W. H. Swanson, J. Weinberg, M. CA CMS Collaboration TI Performance of tau-lepton reconstruction and identification in CMS SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Si microstrip and pad detectors; Calorimeter methods; Detector modelling and simulations I (interaction of radiation with matter, interaction of photons with matter, interaction of hadrons with matter,etc) AB The performance of tau-lepton reconstruction and identification algorithms is studied using a data sample of proton-proton collisions at root s = 7 TeV, corresponding to an integrated luminosity of 36 pb(-1) collected with the CMS detector at the LHC. The tau leptons that decay into one or three charged hadrons, zero or more short-lived neutral hadrons, and a neutrino are identified using final-state particles reconstructed in the CMS tracker and electromagnetic calorimeter. The reconstruction efficiency of the algorithms is measured using tau leptons produced in Z-boson decays. The tau-lepton misidentification rates for jets and electrons are determined. C1 [Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.] Yerevan Phys Inst, Yerevan 375036, Armenia. [Adam, W.; Bergauer, T.; Dragicevic, M.; Eroe, J.; Fabjan, C.; Friedl, M.; Fruehwirth, R.; Ghete, V. M.; Hammer, J.; Haensel, S.; Hoch, M.; Hoermann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Krammer, M.; Liko, D.; Mikulec, I.; Pernicka, M.; Rahbaran, B.; Rohringer, H.; Schoefbeck, R.; Strauss, J.; Taurok, A.; Teischinger, F.; Trauner, C.; Wagner, P.; Waltenberger, W.; Walzel, G.; Widl, E.; Wulz, C. -E.] Inst Hochenergiephys OeAW, Vienna, Austria. 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[Autermann, C.; Blobel, V.; Bobrovskyi, S.; Draeger, J.; Enderle, H.; Gebbert, U.; Goerner, M.; Hermanns, T.; Kaschube, K.; Kaussen, G.; Kirschenmann, H.; Klanner, R.; Lange, J.; Mura, B.; Naumannemme, S.; Nowak, F.; Pietsch, N.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schroeder, M.; Schum, T.; Stadie, H.; Steinbrueck, G.; Thomsen, J.] Univ Hamburg, Hamburg, Germany. [Barth, C.; Bauer, J.; Berger, J.; Buege, V.; Chwalek, T.; De Boer, W.; Dierlamm, A.; Dirkes, G.; Feindt, M.; Gruschke, J.; Hackstein, C.; Hartmann, F.; Heinrich, M.; Held, H.; Hoffmann, K. H.; Honc, S.; Katkov, I.; Komaragiri, J. R.; Kuhr, T.; Martschei, D.; Mueller, S.; Mueller, Th; Niegel, M.; Oberst, O.; Oehler, A.; Ott, J.; Peiffer, T.; Quast, G.; Rabbertz, K.; Ratnikov, F.; Ratnikova, N.; Renz, M.; Roecker, S.; Saout, C.; Scheurer, A.; Schieferdecker, P.; Schilling, F. -P.; Schmanau, M.; Schott, G.; Simonis, H. J.; Stober, F. M.; Troendle, D.; Wagner-Kuhr, J.; Weiler, T.; Zeise, M.; Ziebarth, E. B.] Univ Karlsruhe, Inst Expt Kernphys, D-7500 Karlsruhe, Germany. [Daskalakis, G.; Geralis, T.; Kesisoglou, S.; Kyriakis, A.; Loukas, D.; Manolakos, I.; Markou, A.; Markou, C.; Mavrommatis, C.; Ntomari, E.; Petrakou, E.] Inst Nucl Phys Demokritos, Aghia Paraskevi, Greece. [Gouskos, L.; Mertzimekis, T. J.; Panagiotou, A.; Saoulidou, N.; Stiliaris, E.; Sphicas, P.] Univ Athens, Athens, Greece. [Evangelou, I.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Patras, V.; Triantis, F. A.] Univ Ioannina, GR-45110 Ioannina, Greece. [Aranyi, A.; Bencze, G.; Boldizsar, L.; Hajdu, C.; Hidas, P.; Horvath, D.; Kapusi, A.; Krajczar, K.; Sikler, F.; Veres, G. I.; Vesztergombi, G.] KFKI Res Inst Particle & Nucl Phys, Budapest, Hungary. [Horvath, D.; Beni, N.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Veszpremi, V.] Inst Nucl Res ATOMKI, Debrecen, Hungary. [Karancsi, J.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.] Univ Debrecen, H-4012 Debrecen, Hungary. [Beri, S. B.; Bhatnagar, V.; Dhingra, N.; Gupta, R.; Jindal, M.; Kaur, M.; Kohli, J. M.; Mehta, M. Z.; Nishu, N.; Saini, L. K.; Sharma, A.; Singh, A. P.; Singh, J.; Singh, S. P.] Panjab Univ, Chandigarh 160014, India. [Ahuja, S.; Choudhary, B. C.; Gupta, P.; Kumar, A.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Shivpuri, R. K.] Univ Delhi, Delhi 110007, India. [Banerjee, S.; Bhattacharya, S.; Dutta, S.; Gomber, B.; Jain, S.; Jain, S.; Khurana, R.; Sarkar, S.] Saha Inst Nucl Phys, Kolkata, India. [Choudhury, R. K.; Dutta, D.; Kailas, S.; Kumar, V.; Mehta, P.; Mohanty, A. K.; Pant, L. M.; Shukla, P.] Bhabha Atom Res Ctr, Bombay 400085, Maharashtra, India. [Aziz, T.; Guchait, M.; Gurtu, A.; Maity, M.; Majumder, D.; Majumder, G.; Mathew, T.; Mazumdar, K.; Mohanty, G. B.; Parida, B.; Saha, A.; Sudhakar, K.; Wickramage, N.] Tata Inst Fundamental Res EHEP, Bombay, Maharashtra, India. [Guchait, M.; Banerjee, S.; Dugad, S.; Mondal, N. 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[Creanza, D.; De Filippis, N.; Iaselli, G.; Maggi, G.; My, S.; Pugliese, G.; Romano, F.] Politecn Bari, Bari, Italy. [Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Giunta, M.; Grandi, C.; Marcellini, S.; Meneghelli, M.; Montanari, A.; Navarria, F. L.; Odorici, F.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G.; Travaglini, R.] Ist Nazl Fis Nucl, Sez Bologna, I-40126 Bologna, Italy. [Braibant-Giacomelli, S.; Capiluppi, P.; Castro, A.; Cuffiani, M.; Fanfani, A.; Masetti, G.; Meneghelli, M.; Navarria, F. L.; Rossi, A. M.; Rovelli, T.; Siroli, G.; Travaglini, R.] Univ Bologna, Bologna, Italy. [Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.] Ist Nazl Fis Nucl, Sez Catania, I-95129 Catania, Italy. [Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.] Univ Catania, Catania, Italy. [Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gallo, E.; Gonzi, S.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.] Ist Nazl Fis Nucl, Sez Firenze, I-50125 Florence, Italy. [Ciulli, V.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gonzi, S.] Univ Florence, Florence, Italy. [Benussi, L.; Bianco, S.; Colafranceschi, S.; Fabbri, F.] Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy. [Fabbricatore, P.; Musenich, R.] Ist Nazl Fis Nucl, Sez Genova, I-16146 Genoa, Italy. [Benaglia, A.; De Guio, F.; Di Matteo, L.; Ghezzi, A.; Malvezzi, S.; Martelli, A.; Massironi, A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Sala, S.; de Fatis, T. Tabarelli] Ist Nazl Fis Nucl, Sez Milano Bicocca, I-20133 Milan, Italy. [Benaglia, A.; De Guio, F.; Di Matteo, L.; Ghezzi, A.; Martelli, A.; Massironi, A.; Paganoni, M.; Ragazzi, S.; de Fatis, T. Tabarelli] Univ Milano Bicocca, Milan, Italy. [Buontempo, S.; Montoya, C. A. Carrillo; Cavallo, N.; De Cosa, A.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Merola, M.; Paolucci, P.] Ist Nazl Fis Nucl, Sez Napoli, I-80125 Naples, Italy. [De Cosa, A.; Merola, M.] Univ Naples Federico II, Naples, Italy. [Azzi, P.; Bacchetta, N.; Bellan, P.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dorigo, T.; Dosselli, U.; Fanzago, F.; Gasparini, F.; Gasparini, U.; Lacaprara, S.; Lazzizzera, I.; Margoni, M.; Mazzucato, M.; Meneguzzo, A. T.; Nespolo, M.; Perrozzi, L.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Vanini, S.; Zotto, P.; Zumerle, G.] Ist Nazl Fis Nucl, Sez Padova, Padua, Italy. [Bellan, P.; Bisello, D.; Carlin, R.; Gasparini, F.; Gasparini, U.; Margoni, M.; Meneguzzo, A. T.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Tosi, M.; Vanini, S.; Zotto, P.; Zumerle, G.] Univ Padua, Padua, Italy. [Lazzizzera, I.] Univ Trent, Padua, Italy. [Baesso, P.; Berzano, U.; Ratti, S. P.; Riccardi, C.; Torre, P.; Vitulo, P.; Viviani, C.] Ist Nazl Fis Nucl, Sez Pavia, I-27100 Pavia, Italy. [Baesso, P.; Ratti, S. P.; Riccardi, C.; Torre, P.; Vitulo, P.; Viviani, C.] Univ Pavia, I-27100 Pavia, Italy. [Biasini, M.; Bilei, G. M.; Caponeri, B.; Fano, L.; Lariccia, P.; Lucaroni, A.; Mantovani, G.; Menichelli, M.; Nappi, A.; Romeo, F.; Santocchia, A.; Taroni, S.; Valdata, M.; Pioppi, M.] Ist Nazl Fis Nucl, Sez Perugia, I-06100 Perugia, Italy. [Biasini, M.; Caponeri, B.; Fano, L.; Lariccia, P.; Lucaroni, A.; Mantovani, G.; Nappi, A.; Romeo, F.; Santocchia, A.; Taroni, S.; Valdata, M.; Pioppi, M.] Univ Perugia, I-06100 Perugia, Italy. [Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Broccolo, G.; Castaldi, R.; D'Agnolo, R. T.; Dell'Orso, R.; Fiori, F.; Foa, L.; Giassi, A.; Kraan, A.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Segneri, G.; Serban, A. T.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.] Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. [Bernardini, J.; Fiori, F.; Messineo, A.; Tonelli, G.] Univ Pisa, Pisa, Italy. [Azzurri, P.; Broccolo, G.; D'Agnolo, R. T.; Foa, L.; Ligabue, F.] Scuola Normale Super Pisa, Pisa, Italy. [Barone, L.; Cavallari, F.; Del Re, D.; Di Marco, E.; Diemoz, M.; Franci, D.; Grassi, M.; Longo, E.; Meridiani, P.; Nourbakhsh, S.; Organtini, G.; Pandolfi, F.; Paramatti, R.; Rahatlou, S.; Sigamani, M.; Rovelli, C.] Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. [Barone, L.; Del Re, D.; Di Marco, E.; Franci, D.; Longo, E.; Organtini, G.; Pandolfi, F.; Rahatlou, S.; Rovelli, C.] Univ Roma La Sapienza, Rome, Italy. [Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Biino, C.; Botta, C.; Cartiglia, N.; Castello, R.; Costa, M.; Demaria, N.; Graziano, A.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Pastrone, N.; Pelliccioni, M.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Sola, V.; Solano, A.; Staiano, A.; Pereira, A. Vilela] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy. [Amapane, N.; Argiro, S.; Botta, C.; Castello, R.; Costa, M.; Graziano, A.; Migliore, E.; Monaco, V.; Pelliccioni, M.; Potenza, A.; Romero, A.; Sacchi, R.; Sola, V.; Solano, A.] Univ Turin, Turin, Italy. [Arcidiacono, R.; Arneodo, M.; Obertino, M. M.; Ruspa, M.] Univ Piemonte Orientale Novara, Turin, Italy. [Belforte, S.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; Marone, M.; Montanino, D.; Penzo, A.] Ist Nazl Fis Nucl, Sez Trieste, Trieste, Italy. [Della Ricca, G.; Marone, M.; Montanino, D.] Univ Trieste, Trieste, Italy. [Heo, S. G.; Nam, S. 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[Brona, G.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.] Univ Warsaw, Inst Expt Phys, Fac Phys, Warsaw, Poland. [Bluj, M.; Frueboes, T.; Gokieli, R.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Wrochna, G.; Zalewski, P.] Soltan Inst Nucl Studies, PL-00681 Warsaw, Poland. [Almeida, N.; Bargassa, P.; David, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Musella, P.; Nayak, A.; Pela, J.; Ribeiro, P. Q.; Seixas, J.; Varela, J.] Lab Instrumentacao & Fis Expt Particulas, Lisbon, Portugal. [Afanasiev, S.; Belotelov, I.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Kamenev, A.; Karjavin, V.; Kozlov, G.; Lanev, A.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Smirnov, V.; Volodko, A.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An] Petersburg Nucl Phys Inst, St Petersburg, Russia. [Andreev, Yu; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Matveev, V.; Pashenkov, A.; Toropin, A.; Troitsky, S.; Musienko, Y.] Russian Acad Sci, Inst Nucl Res, Moscow, Russia. [Epshteyn, V.; Erofeeva, M.; Gavrilov, V.; Kaftanov, V.; Kossov, M.; Krokhotin, A.; Lychkovskaya, N.; Popov, V.; Safronov, G.; Semenov, S.; Stolin, V.; Vlasov, E.; Zhokin, A.; Starodumov, A.; Nikitenko, A.] Inst Theoret & Expt Phys, Moscow 117259, Russia. [Zhukov, V.; Katkov, I.; Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Kodolova, O.; Lokhtin, I.; Markina, A.; Obraztsov, S.; Perfilov, M.; Petrushanko, S.; Sarycheva, L.; Savrin, V.; Snigirev, A.] Moscow MV Lomonosov State Univ, Moscow, Russia. [Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.] PN Lebedev Phys Inst, Moscow 117924, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Grishin, V.; Kachanov, V.; Konstantinov, D.; Korablev, A.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] State Res Ctr Russian Federat, Inst High Energy Phys, Protvino, Russia. [Adzic, P.; Djordjevic, M.; Krpic, D.; Milosevic, J.; Milenovic, P.] Univ Belgrade, Fac Phys, Belgrade 11001, Serbia. [Adzic, P.; Djordjevic, M.; Krpic, D.; Milosevic, J.; Milenovic, P.] Univ Belgrade, Vinca Inst Nucl Sci, Belgrade, Serbia. [Aguilar-Benitez, M.; Alcaraz Maestre, J.; Arce, P.; Battilana, C.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Diez Pardos, C.; Dominguez Vazquez, D.; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Ferrando, A.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Merino, G.; Puerta Pelayo, J.; Redondo, I.; Romero, L.; Santaolalla, J.; Soares, M. S.; Willmott, C.] Ctr Invest Energet Medioambientales & Tecnol CIEM, Madrid, Spain. [Albajar, C.; Codispoti, G.; de Troconiz, J. F.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Lloret Iglesias, L.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Chuang, S. H.; Duarte Campderros, J.; Felcini, M.; Fernandez, M.; Gomez, G.; Gonzalez Sanchez, J.; Jorda, C.; Lobelle Pardo, P.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Piedra Gomez, J.; Rodrigo, T.; Rodriguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Sobron Sanudo, M.; Vila, I.; Vilar Cortabitarte, R.] Univ Cantabria, CSIC, Inst Fis Cantabria IFCA, E-39005 Santander, Spain. [Hammer, J.; Darmenov, N.; Genchev, V.; Iaydjiev, P.; Jung, H.; Foudas, C.; Hajdu, C.; Sikler, F.; Mohanty, A. K.; De Filippis, N.; Fasanella, D.; Tropiano, A.; Benaglia, A.; Gennai, S.; Massironi, A.; Montoya, C. A. Carrillo; Iorio, A. O. M.; Bacchetta, N.; Nespolo, M.; Tosi, M.; Lucaroni, A.; Taroni, S.; Tonelli, G.; Venturi, A.; Del Re, D.; Grassi, M.; Gallinaro, M.; Pela, J.; Kossov, M.; Grishin, V.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Baillon, P.; Ball, A. H.; Barney, D.; Bell, A. J.; Benedetti, D.; Bernet, C.; Bialas, W.; Bloch, P.; Bocci, A.; Bolognesi, S.; Bona, M.; Breuker, H.; Bunkowski, K.; Camporesi, T.; Cerminara, G.; Christiansen, T.; Perez, J. A. Coarasa; Cure, B.; D'Enterria, D.; De Roeck, A.; Di Guida, S.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Frisch, B.; Funk, W.; Gaddi, A.; Georgiou, G.; Gerwig, H.; Gigi, D.; Gill, K.; Giordano, D.; Glege, F.; Garrido, R. Gomez-Reino; Gouzevitch, M.; Govoni, P.; Gowdy, S.; Guida, R.; Guiducci, L.; Hansen, M.; Hartl, C.; Harvey, J.; Hegeman, J.; Hegner, B.; Hoffmann, H. F.; Innocente, V.; Janot, P.; Kaadze, K.; Karavakis, E.; Lecoq, P.; Lenzi, P.; Lourenco, C.; Maeki, T.; Malberti, M.; Malgeri, L.; Mannelli, M.; Masetti, L.; Maurisset, A.; Mavromanolakis, G.; Meijers, F.; Mersi, S.; Meschi, E.; Moser, R.; Mozer, M. U.; Mulders, M.; Nesvold, E.; Nguyen, M.; Orimoto, T.; Orsini, L.; Cortezon, E. Palencia; Perez, E.; Petrilli, A.; Pfeiffer, A.; Pierini, M.; Pimiae, M.; Piparo, D.; Polese, G.; Quertenmont, L.; Racz, A.; Reece, W.; Antunes, J. Rodrigues; Rolandi, G.; Rommerskirchen, T.; Rovelli, C.; Rovere, M.; Sakulin, H.; Schaefer, C.; Schwick, C.; Segoni, I.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Spiropulu, M.; Stoye, M.; Tsirou, A.; Vichoudis, P.; Woehri, H. K.; Worm, S. D.; Zeuner, W. D.; Kovalskyi, D.] CERN, European Org Nucl Res, CH-1211 Geneva, Switzerland. [Bertl, W.; Deiters, K.; Erdmann, W.; Gabathuler, K.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Koenig, S.; Kotlinski, D.; Langenegger, U.; Meier, F.; Renker, D.; Rohe, T.; Sibille, J.; Caminada, L.; Marchica, C.; Naegeli, C.] Paul Scherrer Inst, Villigen, Switzerland. [Baeni, L.; Bortignon, P.; Caminada, L.; Casal, B.; Chanon, N.; Chen, Z.; Cittolin, S.; Dissertori, G.; Dittmar, M.; Eugster, J.; Freudenreich, K.; Grab, C.; Hintz, W.; Lecomte, P.; Lustermann, W.; Marchica, C.; del Arbol, P. Martinez Ruiz; Milenovic, P.; Moortgat, F.; Naegeli, C.; Nef, P.; Nessi-Tedaldi, F.; Pape, L.; Pauss, F.; Punz, T.; Rizzi, A.; Ronga, F. J.; Rossini, M.; Sala, L.; Sanchez, A. K.; Sawley, M. -C.; Starodumov, A.; Stieger, B.; Takahashi, M.; Tauscher, L.; Thea, A.; Theofilatos, K.; Treille, D.; Urscheler, C.; Wallny, R.; Weber, M.; Wehrli, L.; Weng, J.] ETH, Inst Particle Phys, Zurich, Switzerland. [Aguilo, E.; Amsler, C.; Chiochia, V.; De Visscher, S.; Favaro, C.; Rikova, M. Ivova; Jaeger, A.; Mejias, B. Millan; Otiougova, P.; Robmann, P.; Schmidt, A.; Snoek, H.] Univ Zurich, Zurich, Switzerland. [Chang, Y. H.; Chen, K. H.; Kuo, C. M.; Li, S. W.; Lin, W.; Liu, Z. K.; Lu, Y. J.; Mekterovic, D.; Volpe, R.; Yu, S. S.] Natl Cent Univ, Chungli 32054, Taiwan. [Bartalini, P.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Dietz, C.; Grundler, U.; Hou, W. -S.; Hsiung, Y.; Kao, K. Y.; Lei, Y. J.; Lu, R. -S.; Shiu, J. G.; Tzeng, Y. M.; Wan, X.; Wang, M.] Natl Taiwan Univ, Taipei 10764, Taiwan. [Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Hos, I.; Kangal, E. E.; Topaksu, A. Kayis; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sogut, K.; Cerci, D. Sunar; Tali, B.; Topakli, H.; Uzun, D.; Vergili, L. N.; Vergili, M.] Cukurova Univ, Adana, Turkey. [Akin, I. V.; Aliev, T.; Bilin, B.; Bilmis, S.; Deniz, M.; Gamsizkan, H.; Guler, A. M.; Ocalan, K.; Ozpineci, A.; Serin, M.; Sever, R.; Surat, U. E.; Yalvac, M.; Yildirim, E.; Zeyrek, M.] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey. [Deliomeroglu, M.; Demir, D.; Gulmez, E.; Isildak, B.; Kaya, M.; Kaya, O.; Ozbek, M.; Ozkorucuklu, S.; Sonmez, N.] Bogazici Univ, Istanbul, Turkey. [Levchuk, L.] Kharkov Phys & Technol Inst, Natl Sci Ctr, UA-310108 Kharkov, Ukraine. [Bostock, F.; Brooke, J. J.; Cheng, T. L.; Clement, E.; Cussans, D.; Frazier, R.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Kreczko, L.; Metson, S.; Newbold, D. M.; Nirunpong, K.; Poll, A.; Senkin, S.; Smith, V. J.] Univ Bristol, Bristol, Avon, England. [Basso, L.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Camanzi, B.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Jackson, J.; Kennedy, B. W.; Olaiya, E.; Petyt, D.; Radburnsmith, B. C.; Shepherd-Themistocleous, C. H.; Tomalin, I. R.; Womersley, W. J.] Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. [Bainbridge, R.; Ball, G.; Ballin, J.; Beuselinck, R.; Buchmuller, O.; Colling, D.; Cripps, N.; Cutajar, M.; Davies, G.; Della Negra, M.; Ferguson, W.; Fulcher, J.; Futyan, D.; Gilbert, A.; Bryer, A. Guneratne; Hall, G.; Hatherell, Z.; Hays, J.; Iles, G.; Jarvis, M.; Karapostoli, G.; Lyons, L.; Magnan, A. -M.; Marrouche, J.; Mathias, B.; Nandi, R.; Nash, J.; Nikitenko, A.; Papageorgiou, A.; Pesaresi, M.; Petridis, K.; Pioppi, M.; Raymond, D. M.; Rogerson, S.; Rompotis, N.; Rose, A.; Ryan, M. J.; Seez, C.; Sharp, P.; Sparrow, A.; Tapper, A.; Tourneur, S.; Acosta, M. Vazquez; Virdee, T.; Wakefield, S.; Wardle, N.; Wardrope, D.; Whyntie, T.] Univ London Imperial Coll Sci Technol & Med, London, England. [Barrett, M.; Chadwick, M.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leslie, D.; Martin, W.; Reid, I. D.; Teodorescu, L.] Brunel Univ, Uxbridge UB8 3PH, Middx, England. [Hatakeyama, K.; Liu, H.] Baylor Univ, Waco, TX 76798 USA. [Henderson, C.] Univ Alabama, Tuscaloosa, AL USA. [Bose, T.; Jarrin, E. Carrera; Fantasia, C.; Heister, A.; John, J. St.; Lawson, P.; Lazic, D.; Rohlf, J.; Sperka, D.; Sulak, L.] Boston Univ, Boston, MA 02215 USA. [Avetisyan, A.; Bhattacharya, S.; Chou, J. P.; Cutts, D.; Ferapontov, A.; Heintz, U.; Jabeen, S.; Kukartsev, G.; Landsberg, G.; Luk, M.; Narain, M.; Nguyen, D.; Segala, M.; Sinthuprasith, T.; Speer, T.; Tsang, K. V.] Brown Univ, Providence, RI 02912 USA. [Breedon, R.; Breto, G.; Sanchez, M. Calderon De La Barca; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Dolen, J.; Erbacher, R.; Houtz, R.; Ko, W.; Kopecky, A.; Lander, R.; Liu, H.; Mall, O.; Maruyama, S.; Miceli, T.; Nikolic, M.; Pellett, D.; Robles, J.; Rutherford, B.; Salur, S.; Searle, M.; Smith, J.; Squires, M.; Tripathi, M.; Sierra, R. Vasquez] Univ Calif Davis, Davis, CA 95616 USA. [Felcini, M.; Andreev, V.; Arisaka, K.; Cline, D.; Cousins, R.; Deisher, A.; Duris, J.; Erhan, S.; Farrell, C.; Hauser, J.; Ignatenko, M.; Jarvis, C.; Plager, C.; Rakness, G.; Schlein, P.; Tucker, J.; Valuev, V.] Univ Calif Los Angeles, Los Angeles, CA USA. [Babb, J.; Clare, R.; Ellison, J.; Gary, J. W.; Giordano, F.; Hanson, G.; Jeng, G. Y.; Kao, S. C.; Liu, H.; Long, O. R.; Luthra, A.; Nguyen, H.; Paramesvaran, S.; Sturdy, J.; Sumowidagdo, S.; Wilken, R.; Wimpenny, S.] Univ Calif Riverside, Riverside, CA 92521 USA. [Andrews, W.; Branson, J. G.; Cerati, G. B.; Evans, D.; Golf, F.; Holzner, A.; Kelley, R.; Lebourgeois, M.; Letts, J.; Mangano, B.; Padhi, S.; Palmer, C.; Petrucciani, G.; Pi, H.; Pieri, M.; Ranieri, R.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Wasserbaech, S.; Wuerthwein, F.; Yagil, A.; Yoo, J.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Barge, D.; Bellan, R.; Campagnari, C.; D'Alfonso, M.; Danielson, T.; Flowers, K.; Geffert, P.; Incandela, J.; Justus, C.; Kalavase, P.; Koay, S. A.; Kovalskyi, D.; Krutelyov, V.; Lowette, S.; Mccoll, N.; Mullin, S. D.; Pavlunin, V.; Rebassoo, F.; Ribnik, J.; Richman, J.; Rossin, R.; Stuart, D.; To, W.; Vlimant, J. R.; West, C.] Univ Calif Santa Barbara, Santa Barbara, CA 93106 USA. [Dias, F. A.; Dubinin, M.; Spiropulu, M.; Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Gataullin, M.; Ma, Y.; Mott, A.; Newman, H. B.; Rogan, C.; Shin, K.; Timciuc, V.; Traczyk, P.; Veverka, J.; Wilkinson, R.; Yang, Y.; Zhu, R. Y.] CALTECH, Pasadena, CA 91125 USA. [Akgun, B.; Carroll, R.; Ferguson, T.; Iiyama, Y.; Jang, D. W.; Jun, S. Y.; Liu, Y. F.; Paulini, M.; Russ, J.; Vogel, H.; Vorobiev, I.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Cumalat, J. P.; Dinardo, M. E.; Drell, B. R.; Edelmaier, C. J.; Ford, W. T.; Gaz, A.; Heyburn, B.; Lopez, E. Luiggi; Nauenberg, U.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Zang, S. L.] Univ Colorado, Boulder, CO 80309 USA. [Agostino, L.; Alexander, J.; Chatterjee, A.; Eggert, N.; Gibbons, L. K.; Heltsley, B.; Hopkins, W.; Khukhunaishvili, A.; Kreis, B.; Kaufman, G. Nicolas; Patterson, J. R.; Puigh, D.; Ryd, A.; Salvati, E.; Shi, X.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Vaughan, J.; Weng, Y.; Winstrom, L.; Wittich, P.] Cornell Univ, Ithaca, NY USA. [Biselli, A.; Cirino, G.; Winn, D.] Fairfield Univ, Fairfield, CT 06430 USA. [Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Atac, M.; Bakken, J. A.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bloch, I.; Burkett, K.; Butler, J. N.; Chetluru, V.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Cooper, W.; Eartly, D. P.; Elvira, V. D.; Esen, S.; Fisk, I.; Freeman, J.; Gao, Y.; Gottschalk, E.; Green, D.; Gutsche, O.; Hanlon, J.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jensen, H.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kousouris, K.; Kunori, S.; Kwan, S.; Leonidopoulos, C.; Limon, P.; Lincoln, D.; Lipton, R.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Mason, D.; McBride, P.; Miao, T.; Mishra, K.; Mrenna, S.; Musienko, Y.; Newman-Holmes, C.; O'Dell, V.; Pivarski, J.; Pordes, R.; Prokofyev, O.; Schwarz, T.; Sexton-Kennedy, E.; Sharma, S.; Spalding, W. J.; Spiegel, L.; Tan, P.; Taylor, L.; Tkaczyk, S.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitmore, J.; Wu, W.; Yang, F.; Yumiceva, F.; Yun, J. C.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Piedra Gomez, J.; Acosta, D.; Avery, P.; Bourilkov, D.; Chen, M.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Dobur, D.; Drozdetskiy, A.; Field, R. D.; Fisher, M.; Fu, Y.; Furic, I. K.; Gartner, J.; Goldberg, S.; Hugon, J.; Kim, B.; Konigsberg, J.; Korytov, A.; Kropivnitskaya, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Mitselmakher, G.; Muniz, L.; Myeonghun, P.; Remington, R.; Rinkevicius, A.; Schmitt, M.; Scurlock, B.; Sellers, P.; Skhirtladze, N.; Snowball, M.; Wang, D.; Yelton, J.; Zakaria, M.] Univ Florida, Gainesville, FL USA. [Gaultney, V.; Lebolo, L. M.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.] Florida Int Univ, Miami, FL 33199 USA. [Adams, T.; Askew, A.; Bochenek, J.; Chen, J.; Diamond, B.; Gleyzer, S. V.; Haas, J.; Hagopian, S.; Hagopian, V.; Jenkins, M.; Johnson, K. F.; Prosper, H.; Sekmen, S.; Veeraraghavan, V.] Florida State Univ, Tallahassee, FL 32306 USA. [Baarmand, M. M.; Dorney, B.; Hohlmann, M.; Kalakhety, H.] Florida Inst Technol, Melbourne, FL 32901 USA. [Adams, M. R.; Anghel, I. M.; Apanasevich, L.; Bai, Y.; Bazterra, V. E.; Betts, R. R.; Callner, J.; Cavanaugh, R.; Dragoiu, C.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Kunde, G. J.; Lacroix, F.; Malek, M.; O'Brien, C.; Silkworth, C.; Silvestre, C.; Smoron, A.; Strom, D.; Varelas, N.] Univ Illinois Chicago UIC, Chicago, IL USA. [Ozturk, S.; Akgun, U.; Albayrak, E. A.; Bilki, B.; Clarida, W.; Duru, F.; Lae, C. K.; McCliment, E.; Merlo, J. -P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Newsom, C. R.; Norbeck, E.; Olson, J.; Onel, Y.; Ozok, F.; Sen, S.; Wetzel, J.; Yetkin, T.; Yi, K.] Univ Iowa, Iowa City, IA USA. [Barnett, B. A.; Blumenfeld, B.; Bonato, A.; Eskew, C.; Fehling, D.; Giurgiu, G.; Gritsan, A. V.; Guo, Z. J.; Hu, G.; Maksimovic, P.; Rappoccio, S.; Swartz, M.; Tran, N. V.; Whitbeck, A.] Johns Hopkins Univ, Baltimore, MD USA. [Sibille, J.; Baringer, P.; Bean, A.; Benelli, G.; Grachov, O.; Kenny, R. P., III; Murray, M.; Noonan, D.; Sanders, S.; Stringer, R.; Wood, J. S.; Zhukova, V.] Univ Kansas, Lawrence, KS 66045 USA. [Barfuss, A. F.; Bolton, T.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Shrestha, S.; Svintradze, I.] Kansas State Univ, Manhattan, KS 66506 USA. [Gronberg, J.; Lange, D.; Wright, D.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Baden, A.; Boutemeur, M.; Eno, S. C.; Ferencek, D.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kirn, M.; Lu, Y.; Mignerey, A. C.; Rossato, K.; Rumerio, P.; Santanastasio, F.; Skuja, A.; Temple, J.; Tonjes, M. B.; Tonwar, S. C.; Twedt, E.] Univ Maryland, College Pk, MD 20742 USA. [Alver, B.; Bauer, G.; Bendavid, J.; Busza, W.; Butz, E.; Cali, I. A.; Chan, M.; Dutta, V.; Everaerts, P.; Ceballos, G. Gomez; Goncharov, M.; Hahn, K. A.; Harris, P.; Kim, Y.; Klute, M.; Lee, Y. -J.; Li, W.; Loizides, C.; Luckey, P. D.; Ma, T.; Nahn, S.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Rudolph, M.; Stephans, G. S. F.; Stoeckli, F.; Sumorok, K.; Sung, K.; Velicanu, D.; Wenger, E. A.; Wolf, R.; Wyslouch, B.; Xie, S.; Yang, M.; Yilmaz, Y.; Yoon, A. S.; Zanetti, M.] MIT, Cambridge, MA 02139 USA. [Cooper, S. I.; Cushman, P.; Dahmes, B.; De Benedetti, A.; Franzoni, G.; Gude, A.; Haupt, J.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rekovic, V.; Rusack, R.; Sasseville, M.; Singovsky, A.; Tambe, N.; Turkewitz, J.] Univ Minnesota, Minneapolis, MN USA. [Cremaldi, L. M.; Godang, R.; Kroeger, R.; Perera, L.; Rahmat, R.; Sanders, D. A.; Summers, D.] Univ Mississippi, University, MS 38677 USA. [Bloom, K.; Bose, S.; Butt, J.; Claes, D. R.; Dominguez, A.; Eads, M.; Jindal, P.; Keller, J.; Kelly, T.; Kravchenko, I.; Lazo-Flores, J.; Malbouisson, H.; Malik, S.; Snow, G. R.] Univ Nebraska, Lincoln, NE USA. [Baur, U.; Godshalk, A.; Iashvili, I.; Jain, S.; Kharchilava, A.; Kumar, A.; Smith, K.; Wan, Z.] SUNY Buffalo, Buffalo, NY 14260 USA. [Alverson, G.; Barberis, E.; Baumgartel, D.; Boeriu, O.; Chasco, M.; Reucroft, S.; Swain, J.; Trocino, D.; Wood, D.; Zhang, J.] Northeastern Univ, Boston, MA 02115 USA. [Anastassov, A.; Kubik, A.; Mucia, N.; Odell, N.; Ofierzynski, R. A.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Velasco, M.; Won, S.] Northwestern Univ, Evanston, IL USA. [Antonelli, L.; Berry, D.; Brinkerhoff, A.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kolb, J.; Kolberg, T.; Lannon, K.; Luo, W.; Lynch, S.; Marinelli, N.; Morse, D. M.; Pearson, T.; Ruchti, R.; Slaunwhite, J.; Valls, N.; Wayne, M.; Ziegler, J.] Univ Notre Dame, Notre Dame, IN 46556 USA. [Bylsma, B.; Durkin, L. S.; Hill, C.; Killewald, P.; Kotov, K.; Ling, T. Y.; Rodenburg, M.; Vuosalo, C.; Williams, G.] Ohio State Univ, Columbus, OH 43210 USA. [Adam, N.; Berry, E.; Elmer, P.; Gerbaudo, D.; Halyo, V.; Hebda, P.; Hunt, A.; Laird, E.; Pegna, D. Lopes; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroue, P.; Quan, X.; Safdi, B.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zuranski, A.] Princeton Univ, Princeton, NJ 08544 USA. [Acosta, J. G.; Huang, X. T.; Lopez, A.; Mendez, H.; Oliveros, S.; Vargas, J. E. Ramirez; Zatserklyaniy, A.] Univ Puerto Rico, Mayaguez, PR USA. [Alagoz, E.; Barnes, V. E.; Bolla, G.; Borrello, L.; Bortoletto, D.; De Mattia, M.; Everett, A.; Gutay, L.; Hu, Z.; Jones, M.; Koybasi, O.; Kress, M.; Laasanen, A. T.; Leonardo, N.; Maroussov, V.; Merkel, P.; Miller, D. H.; Neumeister, N.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Marono, M. Vidal; Yoo, H. D.; Zablocki, J.; Zheng, Y.] Purdue Univ, W Lafayette, IN 47907 USA. [Guragain, S.; Parashar, N.] Purdue Univ Calumet, Hammond, LA USA. [Adair, A.; Boulahouache, C.; Ecklund, K. M.; Geurts, F. J. M.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.] Rice Univ, Houston, TX USA. [Betchart, B.; Bodek, A.; Chung, Y. S.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Flacher, H.; Garcia-Bellido, A.; Goldenzweig, P.; Gotra, Y.; Han, J.; Harel, A.; Miner, D. C.; Petrillo, G.; Sakumoto, W.; Vishnevskiy, D.; Zielinski, M.] Univ Rochester, Rochester, NY 14627 USA. [Bhatti, A.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Lungu, G.; Malik, S.; Mesropian, C.] Rockefeller Univ, New York, NY 10021 USA. [Arora, S.; Atramentov, O.; Barker, A.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Hits, D.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Richards, A.; Rose, K.; Schnetzer, S.; Somalwar, S.; Stone, R.; Thomas, S.] Rutgers State Univ, Piscataway, NJ USA. [Cerizza, G.; Hollingsworth, M.; Spanier, S.; Yang, Z. C.; York, A.] Univ Tennessee, Knoxville, TN USA. [Eusebi, R.; Flanagan, W.; Gilmore, J.; Gurrola, A.; Kamon, T.; Khotilovich, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Safonov, A.; Sengupta, S.; Suarez, I.; Tatarinov, A.; Toback, D.] Texas A&M Univ, College Stn, TX USA. [Akchurin, N.; Bardak, C.; Damgov, J.; Dudero, P. R.; Jeong, C.; Kovitanggoon, K.; Lee, S. W.; Libeiro, T.; Mane, P.; Roh, Y.; Sill, A.; Volobouev, I.; Wigmans, R.; Yazgan, E.] Texas Tech Univ, Lubbock, TX 79409 USA. [Appelt, E.; Brownson, E.; Engh, D.; Florez, C.; Gabella, W.; Issah, M.; Johns, W.; Johnston, C.; Kurt, P.; Maguire, C.; Melo, A.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.] Vanderbilt Univ, Nashville, TN USA. [Arenton, M. W.; Balazs, M.; Boutle, S.; Cox, B.; Francis, B.; Goadhouse, S.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Lin, C.; Neu, C.; Wood, J.; Yohay, R.] Univ Virginia, Charlottesville, VA USA. [Gollapinni, S.; Harr, R.; Karchin, P. E.; Don, C. Kottachchi Kankanamge; Lamichhane, P.; Mattson, M.; Milstene, C.; Sakharov, A.] Wayne State Univ, Detroit, MI USA. [Anderson, M.; Bachtis, M.; Belknap, D.; Bellinger, J. N.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Efron, J.; Friis, E.; Gray, L.; Grogg, K. 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[Bakhshiansohi, H.; Fahim, A.; Jafari, A.] Sharif Univ Technol, Tehran, Iran. [Etesami, S. M.; Zeinali, M.] Isfahan Univ Technol, Esfahan, Iran. [Mohammadi, A.] Shiraz Univ, Shiraz, Iran. [Colafranceschi, S.] Univ Rome, Fac Ingn, Rome, Italy. [Cavallo, N.; Fabozzi, F.] Univ Basilicata, I-85100 Potenza, Italy. [Lacaprara, S.; Sibille, J.] Ist Nazl Fis Nucl, Lab Nazl Legnaro, I-35020 Legnaro, Italy. [Martini, L.] Univ Siena, I-53100 Siena, Italy. [Bell, A. J.] Univ Geneva, Geneva, Switzerland. [Rolandi, G.] Ist Nazl Fis Nucl, Scuola Normale & Sez, Pisa, Italy. [Bakirci, M. N.; Topakli, H.] Gaziosmanpasa Univ, Tokat, Turkey. [Cerci, S.; Cerci, D. Sunar; Tali, B.] Adiyaman Univ, Adiyaman, Turkey. [Sogut, K.] Mersin Univ, Mersin, Turkey. [Demir, D.] Izmir Inst Technol, Izmir, Turkey. [Kaya, M.; Kaya, O.] Kafkas Univ, Kars, Turkey. [Ozkorucuklu, S.] Suleyman Demirel Univ, TR-32200 Isparta, Turkey. [Sonmez, N.] Ege Univ, Izmir, Turkey. [Basso, L.; Belyaev, A.] Univ Southampton, Sch Phys & Astron, Southampton, Hants, England. [Wasserbaech, S.] Utah Valley Univ, Orem, UT USA. [Kunde, G. J.] Los Alamos Natl Lab, Los Alamos, NM USA. [Mermerkaya, H.] Erzincan Univ, Erzincan, Turkey. RP Chatrchyan, S (reprint author), Yerevan Phys Inst, Yerevan 375036, Armenia. RI Lujan Center, LANL/G-4896-2012; Tinoco Mendes, Andre David/D-4314-2011; Tomei, Thiago/E-7091-2012; Focardi, Ettore/E-7376-2012; Lokhtin, Igor/D-7004-2012; Raidal, Martti/F-4436-2012; Novaes, Sergio/D-3532-2012; Padula, Sandra /G-3560-2012; Fruhwirth, Rudolf/H-2529-2012; Chen, Jie/H-6210-2011; Torassa, Ezio/I-1788-2012; Giacomelli, Paolo/B-8076-2009; Jeitler, Manfred/H-3106-2012; Wulz, Claudia-Elisabeth/H-5657-2011; Dudko, Lev/D-7127-2012; Venturi, Andrea/J-1877-2012; de Jesus Damiao, Dilson/G-6218-2012; Montanari, Alessandro/J-2420-2012; Amapane, Nicola/J-3683-2012; tosi, mia/J-5777-2012; Petrushanko, Sergey/D-6880-2012; Snigirev, Alexander/D-8912-2012; Mercadante, Pedro/K-1918-2012; Della Ricca, Giuseppe/B-6826-2013; Kadastik, Mario/B-7559-2008; Mundim, Luiz/A-1291-2012; Xie, Si/O-6830-2016; Leonardo, Nuno/M-6940-2016; Goh, Junghwan/Q-3720-2016; Govoni, Pietro/K-9619-2016; Tuominen, Eija/A-5288-2017; Yazgan, Efe/C-4521-2014; Gerbaudo, Davide/J-4536-2012; Andreev, Vladimir/M-8665-2015; TUVE', Cristina/P-3933-2015; KIM, Tae Jeong/P-7848-2015; Arce, Pedro/L-1268-2014; Flix, Josep/G-5414-2012; Azarkin, Maxim/N-2578-2015; Paganoni, Marco/A-4235-2016; Kirakosyan, Martin/N-2701-2015; Gulmez, Erhan/P-9518-2015; Seixas, Joao/F-5441-2013; Sznajder, Andre/L-1621-2016; Vilela Pereira, Antonio/L-4142-2016; Haj Ahmad, Wael/E-6738-2016; Belyaev, Alexander/F-6637-2015; Stahl, Achim/E-8846-2011; Trocsanyi, Zoltan/A-5598-2009; Konecki, Marcin/G-4164-2015; Hernandez Calama, Jose Maria/H-9127-2015; Bedoya, Cristina/K-8066-2014; My, Salvatore/I-5160-2015; Matorras, Francisco/I-4983-2015; Ragazzi, Stefano/D-2463-2009; Dremin, Igor/K-8053-2015; Hoorani, Hafeez/D-1791-2013; Leonidov, Andrey/M-4440-2013; Marinho, Franciole/N-8101-2014; Ferguson, Thomas/O-3444-2014; Benussi, Luigi/O-9684-2014; Leonidov, Andrey/P-3197-2014; Russ, James/P-3092-2014; Dahms, Torsten/A-8453-2015; Hektor, Andi/G-1804-2011; Grandi, Claudio/B-5654-2015; Bernardes, Cesar Augusto/D-2408-2015; Ahmed, Ijaz/E-9144-2015; Lazzizzera, Ignazio/E-9678-2015; Sen, Sercan/C-6473-2014; D'Alessandro, Raffaello/F-5897-2015; Bartalini, Paolo/E-2512-2014; Codispoti, Giuseppe/F-6574-2014; Gribushin, Andrei/J-4225-2012; Cerrada, Marcos/J-6934-2014; Azzi, Patrizia/H-5404-2012; Calderon, Alicia/K-3658-2014; de la Cruz, Begona/K-7552-2014; Scodellaro, Luca/K-9091-2014; Josa, Isabel/K-5184-2014; Calvo Alamillo, Enrique/L-1203-2014; Paulini, Manfred/N-7794-2014; Vogel, Helmut/N-8882-2014; Santaolalla, Javier/C-3094-2013; Alves, Gilvan/C-4007-2013; Rolandi, Luigi (Gigi)/E-8563-2013; Zalewski, Piotr/H-7335-2013; Cavallo, Nicola/F-8913-2012; Ivanov, Andrew/A-7982-2013; Hill, Christopher/B-5371-2012; Markina, Anastasia/E-3390-2012; Troitsky, Sergey/C-1377-2014; Marlow, Daniel/C-9132-2014; Oguri, Vitor/B-5403-2013; Janssen, Xavier/E-1915-2013 OI Tinoco Mendes, Andre David/0000-0001-5854-7699; Tomei, Thiago/0000-0002-1809-5226; Focardi, Ettore/0000-0002-3763-5267; Novaes, Sergio/0000-0003-0471-8549; Wulz, Claudia-Elisabeth/0000-0001-9226-5812; Dudko, Lev/0000-0002-4462-3192; de Jesus Damiao, Dilson/0000-0002-3769-1680; Montanari, Alessandro/0000-0003-2748-6373; Amapane, Nicola/0000-0001-9449-2509; Della Ricca, Giuseppe/0000-0003-2831-6982; Mundim, Luiz/0000-0001-9964-7805; Vidal Marono, Miguel/0000-0002-2590-5987; Goldstein, Joel/0000-0003-1591-6014; Heath, Helen/0000-0001-6576-9740; Grassi, Marco/0000-0003-2422-6736; Gutsche, Oliver/0000-0002-8015-9622; CHANG, PAO-TI/0000-0003-4064-388X; Staiano, Amedeo/0000-0003-1803-624X; Tonelli, Guido Emilio/0000-0003-2606-9156; Beuselinck, Raymond/0000-0003-2613-7446; Stober, Fred/0000-0003-2620-3159; Jun, Soon Yung/0000-0003-3370-6109; Toback, David/0000-0003-3457-4144; Abbiendi, Giovanni/0000-0003-4499-7562; HSIUNG, YEE/0000-0003-4801-1238; Costa, Salvatore/0000-0001-9919-0569; Kasemann, Matthias/0000-0002-0429-2448; WANG, MIN-ZU/0000-0002-0979-8341; Landsberg, Greg/0000-0002-4184-9380; Rizzi, Andrea/0000-0002-4543-2718; Gershtein, Yuri/0000-0002-4871-5449; Malik, Sudhir/0000-0002-6356-2655; Leonidopoulos, Christos/0000-0002-7241-2114; Blekman, Freya/0000-0002-7366-7098; Martinez Ruiz del Arbol, Pablo/0000-0002-7737-5121; Arneodo, Michele/0000-0002-7790-7132; Xie, Si/0000-0003-2509-5731; Leonardo, Nuno/0000-0002-9746-4594; Goh, Junghwan/0000-0002-1129-2083; Govoni, Pietro/0000-0002-0227-1301; Tuominen, Eija/0000-0002-7073-7767; Yazgan, Efe/0000-0001-5732-7950; Gerbaudo, Davide/0000-0002-4463-0878; TUVE', Cristina/0000-0003-0739-3153; KIM, Tae Jeong/0000-0001-8336-2434; Arce, Pedro/0000-0003-3009-0484; Flix, Josep/0000-0003-2688-8047; Paganoni, Marco/0000-0003-2461-275X; Gulmez, Erhan/0000-0002-6353-518X; Seixas, Joao/0000-0002-7531-0842; Sznajder, Andre/0000-0001-6998-1108; Vilela Pereira, Antonio/0000-0003-3177-4626; Haj Ahmad, Wael/0000-0003-1491-0446; Belyaev, Alexander/0000-0002-1733-4408; Stahl, Achim/0000-0002-8369-7506; Trocsanyi, Zoltan/0000-0002-2129-1279; Konecki, Marcin/0000-0001-9482-4841; Hernandez Calama, Jose Maria/0000-0001-6436-7547; Bedoya, Cristina/0000-0001-8057-9152; My, Salvatore/0000-0002-9938-2680; Matorras, Francisco/0000-0003-4295-5668; Ragazzi, Stefano/0000-0001-8219-2074; Marinho, Franciole/0000-0002-7327-0349; Ferguson, Thomas/0000-0001-5822-3731; Benussi, Luigi/0000-0002-2363-8889; Russ, James/0000-0001-9856-9155; Dahms, Torsten/0000-0003-4274-5476; Hektor, Andi/0000-0001-7873-8118; Grandi, Claudio/0000-0001-5998-3070; Lazzizzera, Ignazio/0000-0001-5092-7531; Sen, Sercan/0000-0001-7325-1087; D'Alessandro, Raffaello/0000-0001-7997-0306; Codispoti, Giuseppe/0000-0003-0217-7021; Cerrada, Marcos/0000-0003-0112-1691; Azzi, Patrizia/0000-0002-3129-828X; Scodellaro, Luca/0000-0002-4974-8330; Calvo Alamillo, Enrique/0000-0002-1100-2963; Paulini, Manfred/0000-0002-6714-5787; Vogel, Helmut/0000-0002-6109-3023; Rolandi, Luigi (Gigi)/0000-0002-0635-274X; Ivanov, Andrew/0000-0002-9270-5643; Hill, Christopher/0000-0003-0059-0779; Troitsky, Sergey/0000-0001-6917-6600; FU Austrian Federal Ministry of Science and Research; Belgium Fonds de la Recherche Scientifique; Fonds voor Wetenschappelijk Onderzoek; CNPq; CAPES; FAPERJ; FAPESP; Bulgarian Ministry of Education and Science; CERN; Chinese Academy of Sciences; Ministry of Science and Technology; National Natural Science Foundation of China; Colombian Funding Agency (COLCIENCIAS); Croatian Ministry of Science, Education and Sport; Research Promotion Foundation, Cyprus; Estonian Academy of Sciences; NICPB; Academy of Finland, Finnish Ministry of Education and Culture; Helsinki Institute of Physics; Institut National de Physique Nucleaire et de Physique des Particules / CNRS; Commissariat a l'Energie Atomique et aux Energies Alternatives / CEA, France; Bundesministerium fur Bildung und Forschung; Deutsche Forschungsgemeinschaft; Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; General Secretariat for Research and Technology, Greece; National Scientific Research Foundation; National Office for Research and Technology, Hungary; Department of Atomic Energy; Department of Science and Technology, India; Institute for Studies in Theoretical Physics and Mathematics, Iran; Science Foundation, Ireland; Istituto Nazionale di Fisica Nucleare, Italy; Korean Ministry of Education, Science and Technology; World Class University of NRF, Korea; Lithuanian Academy of Sciences; CINVESTAV; CONACYT; SEP; UASLP-FAI; Ministry of Science and Innovation, New Zealand; Pakistan Atomic Energy Commission; State Commission for Scientific Research, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; JINR (Armenia); JINR (Belarus); JINR (Georgia); JINR (Ukraine); JINR (Uzbekistan); Ministry of Science and Technologies of the Russian Federation; Russian Ministry of Atomic Energy; Russian Foundation for Basic Research; Ministry of Science and Technological Development of Serbia; Ministerio de Ciencia e Innovacion,; Programa Consolider-Ingenio, Spain; ETH Board; ETH Zurich; PSI; SNF; UniZH; Canton Zurich; SER; National Science Council, Taipei; Scientific and Technical Research Council of Turkey; Turkish Atomic Energy Authority; Science and Technology Facilities Council, U.K.; US Department of Energy; US National Science Foundation; Marie-Curie programme; European Research Council (European Union); Leventis Foundation; A. P. Sloan Foundation; Alexander von Humboldt Foundation; Belgian Federal Science Policy Office; Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); Council of Science and Industrial Research, India FX We wish to congratulate our colleagues in the CERN accelerator departments for the excellent performance of the LHC machine. We thank the technical and administrative staff at CERN and other CMS institutes. This work was supported by the Austrian Federal Ministry of Science and Research; the Belgium Fonds de la Recherche Scientifique, and Fonds voor Wetenschappelijk Onderzoek; the Brazilian Funding Agencies (CNPq, CAPES, FAPERJ, and FAPESP); the Bulgarian Ministry of Education and Science; CERN; the Chinese Academy of Sciences, Ministry of Science and Technology, and National Natural Science Foundation of China; the Colombian Funding Agency (COLCIENCIAS); the Croatian Ministry of Science, Education and Sport; the Research Promotion Foundation, Cyprus; the Estonian Academy of Sciences and NICPB; the Academy of Finland, Finnish Ministry of Education and Culture, and Helsinki Institute of Physics; the Institut National de Physique Nucleaire et de Physique des Particules / CNRS, and Commissariat a l'Energie Atomique et aux Energies Alternatives / CEA, France; the Bundesministerium fur Bildung und Forschung, Deutsche Forschungsgemeinschaft, and Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; the General Secretariat for Research and Technology, Greece; the National Scientific Research Foundation, and National Office for Research and Technology, Hungary; the Department of Atomic Energy and the Department of Science and Technology, India; the Institute for Studies in Theoretical Physics and Mathematics, Iran; the Science Foundation, Ireland; the Istituto Nazionale di Fisica Nucleare, Italy; the Korean Ministry of Education, Science and Technology and the World Class University program of NRF, Korea; the Lithuanian Academy of Sciences; the Mexican Funding Agencies (CINVESTAV, CONACYT, SEP, and UASLP-FAI); the Ministry of Science and Innovation, New Zealand; the Pakistan Atomic Energy Commission; the State Commission for Scientific Research, Poland; the Fundacao para a Ciencia e a Tecnologia, Portugal; JINR (Armenia, Belarus, Georgia, Ukraine, Uzbekistan); the Ministry of Science and Technologies of the Russian Federation, the Russian Ministry of Atomic Energy and the Russian Foundation for Basic Research; the Ministry of Science and Technological Development of Serbia; the Ministerio de Ciencia e Innovacion, and Programa Consolider-Ingenio 2010, Spain; the Swiss Funding Agencies (ETH Board, ETH Zurich, PSI, SNF, UniZH, Canton Zurich, and SER); the National Science Council, Taipei; the Scientific and Technical Research Council of Turkey, and Turkish Atomic Energy Authority; the Science and Technology Facilities Council, U.K.; the US Department of Energy, and the US National Science Foundation.; Individuals have received support from the Marie-Curie programme and the European Research Council (European Union); the Leventis Foundation; the A. P. Sloan Foundation; the Alexander von Humboldt Foundation; the Belgian Federal Science Policy Office; the Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); the Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); and the Council of Science and Industrial Research, India. NR 19 TC 9 Z9 9 U1 2 U2 52 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 2012 VL 7 AR P01001 DI 10.1088/1748-0221/7/01/P01001 PG 33 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200115 ER PT J AU Chramowicz, J Kwan, S Prosser, A Winchell, M AF Chramowicz, J. Kwan, S. Prosser, A. Winchell, M. TI Evaluation of emerging parallel optical link technology for high energy physics SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Optical detector readout concepts; Modular electronics AB Modern particle detectors utilize optical fiber links to deliver event data to upstream trigger and data processing systems. Future detector systems can benefit from the development of dense arrangements of high speed optical links emerging from industry advancements in transceiver technology. Supporting data transfers of up to 120 Gbps in each direction, optical engines permit assembly of the optical transceivers in close proximity to ASICs and FPGAs. Test results of some of these parallel components will be presented including the development of pluggable FPGA Mezzanine Cards equipped with optical engines to provide to collaborators on the Versatile Link Common Project for the HI-LHC at CERN. C1 [Chramowicz, J.; Kwan, S.; Prosser, A.; Winchell, M.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. RP Prosser, A (reprint author), Fermilab Natl Accelerator Lab, Pine St, Batavia, IL 60510 USA. EM aprosser@fnal.gov FU U.S. Department of Energy [DE-AC02-07CH11359] FX This work was supported by the U.S. Department of Energy, operated by Fermi Research Alliance, LLC under contract No. DE-AC02-07CH11359 with the United States Department of Energy. NR 4 TC 1 Z9 1 U1 0 U2 0 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 2012 VL 7 AR C01007 DI 10.1088/1748-0221/7/01/C01007 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200007 ER PT J AU Crisp, J Fellenz, B Heikkinen, D Ibrahim, MA Meyer, T Vogel, G AF Crisp, J. Fellenz, B. Heikkinen, D. Ibrahim, M. A. Meyer, T. Vogel, G. TI Operation of the DC Current Transformer intensity monitors at FNAL during Run II SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Instrumentation for particle accelerators and storage rings - high energy (linear accelerators, synchrotrons); Beam-line instrumentation (beam position and profile monitors; beam-intensity monitors; bunch length monitors) AB Circulating beam intensity measurements at FNAL are provided by five DC current transformers (DCCT), one per machine. With the exception of the DCCT in the Recycler, all DCCT systems were designed and built at FNAL. This paper presents an overview of both DCCT systems, including the sensor, the electronics, and the front-end instrumentation software, as well as their performance during Run II. C1 [Crisp, J.; Fellenz, B.; Heikkinen, D.; Ibrahim, M. A.; Meyer, T.; Vogel, G.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. RP Ibrahim, MA (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM cadornaa@fnal.gov FU Fermi Research Alliance, LLC [DE-AC02-07CH11359]; United States Department of Energy FX Work supported by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. NR 8 TC 2 Z9 2 U1 0 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 2012 VL 7 AR T01002 DI 10.1088/1748-0221/7/01/T01002 PG 20 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200137 ER PT J AU Esteban, MC Arteche, F Iglesias, M Gimeno, A Arcega, FJ Johnson, M Cooper, WE AF Esteban, M. C. Arteche, F. Iglesias, M. Gimeno, A. Arcega, F. J. Johnson, M. Cooper, W. E. TI Power Network impedance effects on noise emission of DC-DC converters SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Voltage distributions; Detector grounding; Front-end electronics for detector readout AB The characterization of electromagnetic noise emissions of DC-DC converters is a critical issue that has been analyzed during the desing phase of CMS tracker upgrade. Previous simulation studies showed important variations in the level of conducted emissions when DC-DC converters are loaded/driven by different impedances and power network topologies. Several tests have been performed on real DC-DC converters to validate the Pspice model and simulation results. This paper presents these test results. Conducted noise emissions at the input and at the output terminals of DC-DC converters has been measured for different types of power and FEE impedances. Special attention has been paid to influence on the common-mode emissions by the carbon fiber material used to build the mechanical structure of the central detector. These study results show important recommendations and criteria to be applied in order to decrease the system noise level when integrating the DC-DC. C1 [Esteban, M. C.; Arteche, F.; Iglesias, M.; Gimeno, A.] Inst Tecnol Aragon, Zaragoza, Spain. [Arcega, F. J.] Univ Zaragoza, Zaragoza, Spain. [Johnson, M.; Cooper, W. E.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. RP Esteban, MC (reprint author), Inst Tecnol Aragon, Zaragoza, Spain. EM cesteban@ita.es OI Arcega Solsona, Francisco Javier/0000-0002-9299-9717 FU Instituto Tecnologico de Aragon, Zaragoza, Spain; Grupo de Investigacion Aplicada (G.I.A.); Ministerio de Ciencia e Innovacion [FPA2010-22163-C02-01] FX The authors would like to thank Instituto Tecnologico de Aragon, Zaragoza, Spain and specially Dr. J.L. Pelegay, head of Grupo de Investigacion Aplicada (G.I.A.), for the support of this work. And Ministerio de Ciencia e Innovacion to grant FPA2010-22163-C02-01 "I+D en detectores para futuros aceleradores" Project. Also, we would like to thank to Dr. Claudio Rivetta from Stanford Linear Accelerator (SLAC) for the fruitful discussions about this work. NR 6 TC 0 Z9 0 U1 0 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 2012 VL 7 AR C01045 DI 10.1088/1748-0221/7/01/C01045 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200045 ER PT J AU Stogin, J Sen, T Moore, RS AF Stogin, J. Sen, T. Moore, R. S. TI Longitudinal dynamics and tomography in the Tevatron SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Accelerator modelling and simulations (multi-particle dynamics single-particle dynamics); Beam dynamics AB Motivated by the desire to understand the longitudinal effects of beam-beam forces, we study the longitudinal dynamics of protons and anti-protons at injection energy and top energy in the Tevatron. Multi-turn data of the longitudinal profiles are captured to reveal information about frequencies of oscillation, and changes in the bunch distributions. Tomographic reconstruction is used to create phase space maps which are subsequently used to find the momentum distributions. Changes in these distributions for both proton and anti-proton beams are also followed through the operational cycle. We report on the details of interesting dynamics during injection, acceleration and collisions. C1 [Sen, T.; Moore, R. S.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Stogin, J.] Princeton Univ, Princeton, NJ 08544 USA. RP Sen, T (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM tsen@fnal.gov FU Lee Teng summer internship program at Fermilab FX This study was begun when the first author was an undergraduate intern in the Lee Teng summer internship program of 2010 at Fermilab. We thank the program for its support. NR 8 TC 1 Z9 1 U1 0 U2 0 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 2012 VL 7 AR T01001 DI 10.1088/1748-0221/7/01/T01001 PG 17 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200136 ER PT J AU Taki, K Adriani, O Bonechi, L Bongi, M Castellini, G D'Alessandro, R Fukatsu, K Haguenauer, M Itow, Y Kasahara, K Kawade, K Macina, D Mase, T Masuda, K Menjo, H Mitsuka, G Muraki, Y Noda, K Papini, P Perrot, AL Ricciarini, S Sako, T Shimizu, Y Suzuki, K Suzuki, T Tamura, T Torii, S Tricomi, A Turner, WC AF Taki, K. Adriani, O. Bonechi, L. Bongi, M. Castellini, G. D'Alessandro, R. Fukatsu, K. Haguenauer, M. Itow, Y. Kasahara, K. Kawade, K. Macina, D. Mase, T. Masuda, K. Menjo, H. Mitsuka, G. Muraki, Y. Noda, K. Papini, P. Perrot, A. L. Ricciarini, S. Sako, T. Shimizu, Y. Suzuki, K. Suzuki, T. Tamura, T. Torii, S. Tricomi, A. Turner, W. C. CA LHCf Collaboration TI Luminosity determination in root s=7 TeV proton collisions using the LHCf Front Counter at LHC SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Beam-line instrumentation (beam position and profile monitors; beam-intensity monitors; bunch length monitors); Accelerator Subsystems and Technologies; Scintillators, scintillation and light emission processes (solid, gas and liquid scintillators); Beam Optics AB In the Large Hadron Collider forward (LHCf) experiment, the luminosity is determined with the counting rates of detectors called Front Counter. During the LHCf physics operation at root s = 7 TeV in 2010, two series of calibration run in the conversion factors from the counting rate to the luminosity were carried out on 26th of April and 9th of May. Using the luminosities determined in the April and May scans with 5% and 4% accuracy, the conversion factors were determined with 5.0% accuracy, providing the luminosity determination at the LHCf experiment with this accuracy. C1 [Taki, K.; Fukatsu, K.; Itow, Y.; Kawade, K.; Mase, T.; Masuda, K.; Mitsuka, G.; Muraki, Y.; Sako, T.; Suzuki, K.] Nagoya Univ, Solar Terr Environm Lab, Nagoya, Aichi 4648601, Japan. [Adriani, O.; Bonechi, L.; Bongi, M.; Castellini, G.; D'Alessandro, R.; Papini, P.; Ricciarini, S.] Ist Nazl Fis Nucl, Sect Florence, I-50125 Florence, Italy. [Adriani, O.; Castellini, G.; D'Alessandro, R.] Univ Florence, Florence, Italy. [Haguenauer, M.] Ecole Polytech, Palaiseau, France. [Itow, Y.; Menjo, H.; Sako, T.] Nagoya Univ, Kobayashi Maskawa Inst Original Particle & Univer, Nagoya, Aichi 4648601, Japan. [Kasahara, K.; Shimizu, Y.; Suzuki, T.; Torii, S.] Waseda Univ, RISE, Tokyo, Japan. [Macina, D.; Perrot, A. L.] CERN, Geneva, Switzerland. [Noda, K.; Tricomi, A.] Ist Nazl Fis Nucl, Sect Catania, I-95129 Catania, Italy. [Ricciarini, S.] Ctr Siciliano Fis Nucl & Strttura Materia, Catania, Italy. [Tamura, T.] Kanagawa Univ, Yokohama, Kanagawa, Japan. [Tricomi, A.] Univ Catania, Catania, Italy. [Turner, W. C.] LBNL, Berkeley, CA USA. RP Taki, K (reprint author), Nagoya Univ, Solar Terr Environm Lab, Nagoya, Aichi 4648601, Japan. RI Masuda, Kimiaki/M-4932-2014; D'Alessandro, Raffaello/F-5897-2015; Bongi, Massimo/L-9417-2015; OI D'Alessandro, Raffaello/0000-0001-7997-0306; Bongi, Massimo/0000-0002-6050-1937; Castellini, Guido/0000-0002-0177-0643; Ricciarini, Sergio Bruno/0000-0001-6176-3368; Tricomi, Alessia Rita/0000-0002-5071-5501; Papini, Paolo/0000-0003-4718-2895 FU MEXT of Japan; Nagoya University GCOE hQFPUh from MEXT; Istituto Nazionale di Fisica Nucleare (INFN) in Italy FX The authors are grateful to the CERN staff, LHC Bunch Current Working Group and the ATLAS collaboration for supporting the LHCf experiment. This work is partly supported by Grant-in-Aid for Scientific research by MEXT of Japan and by the Grant-in-Aid for Nagoya University GCOE hQFPUh from MEXT. This work is also supported by Istituto Nazionale di Fisica Nucleare (INFN) in Italy. NR 4 TC 9 Z9 9 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 2012 VL 7 AR T01003 DI 10.1088/1748-0221/7/01/T01003 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200138 ER PT J AU Vasey, F Hall, D Huffman, T Kwan, S Prosser, A Soos, C Troska, J Weidberg, T Xiang, A Ye, J AF Vasey, F. Hall, D. Huffman, T. Kwan, S. Prosser, A. Soos, C. Troska, J. Weidberg, T. Xiang, A. Ye, J. TI The Versatile Link common project: feasibility report SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Optical detector readout concepts; Radiation-hard electronics; Front-end electronics for detector readout AB The Versatile Link is a bi-directional digital optical data link operating at rates up to 4.8 Gbit/s and featuring radiation-resistant low-power and low-mass front-end components. The system is being developed in multimode or singlemode versions operating at 850 nm or 1310 nm wavelength respectively. It has serial data interfaces and is protocol-agnostic, but is targeted to operate in tandem with the GigaBit Transceiver (GBT) serializer/deserializer chip being designed at CERN. This paper gives an overview of the project status three and a half years after its launch. It describes the challenges encountered and highlights the solutions proposed at the system as well as the component level. It concludes with a positive feasibility assesment and an outlook for future project development directions. C1 [Vasey, F.; Soos, C.; Troska, J.] CERN, Dept Phys, Geneva, Switzerland. [Hall, D.; Huffman, T.; Weidberg, T.] Univ Oxford, Dept Phys, Oxford, England. [Kwan, S.; Prosser, A.] Elect Syst Engn ESE Dept, Fermilab, Batavia, IL USA. [Xiang, A.; Ye, J.] So Methodist Univ, Dept Phys, Dallas, TX 75275 USA. RP Vasey, F (reprint author), CERN, Dept Phys, Geneva, Switzerland. EM francois.vasey@cern.ch FU European Commission; John Well Fund; Science and Technology Facilities Council (SFTC) FX ACEOLE, a Marie Curie Action at CERN funded by the European Commission under the 7th Framework Programme, the John Well Fund and the Science and Technology Facilities Council (SFTC) are also gratefully acknowleged for their support. NR 18 TC 24 Z9 24 U1 0 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 2012 VL 7 AR C01075 DI 10.1088/1748-0221/7/01/C01075 PG 10 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200075 ER PT J AU Volk, J Hansen, S Johnson, T Jostlein, H Kiper, T Shiltsev, V Chupyra, A Kondaurov, M Medvedko, A Parkhomchuk, V Singatulin, S Stetler, L Van Beek, J Fratta, D Roberts, J Wang, H AF Volk, J. Hansen, S. Johnson, T. Jostlein, H. Kiper, T. Shiltsev, V. Chupyra, A. Kondaurov, M. Medvedko, A. Parkhomchuk, V. Singatulin, S. Stetler, L. Van Beek, J. Fratta, D. Roberts, J. Wang, H. TI Hydrostatic level sensors as high precision ground motion instrumentation for Tevatron and other energy frontier accelerators SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Instrumentation for particle accelerators and storage rings - low energy (linear accelerators, cyclotrons, electrostatic accelerators); Accelerator Applications; Accelerator modelling and simulations (multi-particle dynamics; single-particle dynamics) AB Particle accelerators require very tight tolerances on the alignment and stability of their elements: magnets, accelerating cavities, vacuum chambers, etc. In this article we describe the Hydrostatic Level Sensors (HLS) for very low frequency measurements used in a variety of facilities at Fermilab. We present design features of the sensors, outline their technical parameters, describe their test and calibration procedures, discuss different regimes of operation and give few illustrative examples of the experimental data. Detail experimental results of the ground motion measurements with these detectors will be presented in subsequent papers. C1 [Volk, J.; Hansen, S.; Johnson, T.; Jostlein, H.; Kiper, T.; Shiltsev, V.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Chupyra, A.; Kondaurov, M.; Medvedko, A.; Parkhomchuk, V.; Singatulin, S.] Budker Inst Nucl Phys, Novosibirsk 630090, Russia. [Stetler, L.] S Dakota Sch Mines & Technol, Rapid City, SD 57701 USA. [Fratta, D.; Roberts, J.; Wang, H.] Univ Wisconsin, Madison, WI 53706 USA. [Van Beek, J.] Sanford Underground Lab Honestake, Lead, SD USA. RP Volk, J (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM volk@fnal.gov RI Fratta, Dante/D-5479-2014; Parkhomchuk, Vasily/B-3835-2017 OI Parkhomchuk, Vasily/0000-0001-5833-0051 NR 12 TC 4 Z9 4 U1 0 U2 7 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 2012 VL 7 AR P01004 DI 10.1088/1748-0221/7/01/P01004 PG 26 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200118 ER PT J AU Wu, J Shi, Y Zhu, D AF Wu, J. Shi, Y. Zhu, D. TI A low-power Wave Union TDC implemented in FPGA SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Front-end electronics for detector readout; Digital electronic circuits AB A low-power time-to-digital convertor (TDC) for an application inside a vacuum has been implemented based on the Wave Union TDC scheme in a low-cost field-programmable gate array (FPGA) device. Bench top tests have shown that a time measurement resolution better than 30 ps (standard deviation of time differences between two channels) is achieved. Special firmware design practices are taken to reduce power consumption. The measurements indicate that with 32 channels fitting in the FPGA device, the power consumption on the FPGA core voltage is approximately 9.3 mW/channel and the total power consumption including both core and I/O banks is less than 27 mW/channel. C1 [Wu, J.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Shi, Y.; Zhu, D.] Illinois Math & Sci Acad, Aurora, IL 60505 USA. RP Wu, J (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM jywu168@fnal.gov FU Fermi Research Alliance, LLC [DE-AC02-07CH11359]; United States Department of Energy; Illinois Mathematics and Science Academy FX This work was supported in part by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy and the Student Inquiry and Research Program of the Illinois Mathematics and Science Academy. NR 14 TC 4 Z9 4 U1 0 U2 9 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 2012 VL 7 AR C01021 DI 10.1088/1748-0221/7/01/C01021 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 939JP UT WOS:000303806200021 ER PT J AU Ramanathan, M Kilbey, SM Ji, QM Hill, JP Ariga, K AF Ramanathan, Muruganathan Kilbey, S. Michael, II Ji, Qingmin Hill, Jonathan P. Ariga, Katsuhiko TI Materials self-assembly and fabrication in confined spaces SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID AIR-WATER-INTERFACE; BLOCK-COPOLYMER LITHOGRAPHY; SEQUENTIAL INFILTRATION SYNTHESIS; POLYELECTROLYTE MULTILAYER FILMS; CONSECUTIVELY ALTERNATING ADSORPTION; MESOPOROUS NANOCOMPARTMENT FILMS; HETEROJUNCTION SOLAR-CELLS; PORE-ENGINEERED NANOCARBON; BUCKLING-BASED METROLOGY; WALLED CARBON NANOTUBES AB Molecular assemblies have been mainly researched in open spaces for a long time. However, recent research has revealed that there are many interesting aspects present regarding self-assemblies in confined spaces. Molecular association within nanospaces such as mesoporous materials provides unusual phenomena based on highly restricted molecular motions. Current research endeavors in materials science and technology are focused on developing either a new class of materials or materials with novel/multiple functionalities which is often achieved via molecular assembly in confined spaces. Template synthesis and guided assemblies are distinguishable examples for molecular assembly in confined spaces. So far, different aspects of molecular confinements are discussed separately. In this review, the focus is specifically to bring some potential developments in various aspects of confined spaces for molecular self-assembly under one roof. We arrange the sections in this review based on the nature of the confinements, accordingly the topological/geometrical confinements, chemical and biological confinements, and confinements within thin films. Following these sections, molecular confinements for practical applications are shortly described in order to show connections of these scientific aspects with possible practical uses. One of the most important facts is that the self-assembly C1 [Ramanathan, Muruganathan; Kilbey, S. Michael, II] Oak Ridge Natl Lab, CNMS, Oak Ridge, TN 37831 USA. [Kilbey, S. Michael, II] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Ji, Qingmin; Hill, Jonathan P.; Ariga, Katsuhiko] Natl Inst Mat Sci, Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan. [Hill, Jonathan P.; Ariga, Katsuhiko] CREST, Japan Sci & Technol Agcy JST, Tsukuba, Ibaraki 3050044, Japan. RP Ramanathan, M (reprint author), Oak Ridge Natl Lab, CNMS, Oak Ridge, TN 37831 USA. EM nmr@ornl.gov; ARIGA.Katsuhiko@nims.go.jp RI Ramanathan, Muruganathan/A-3641-2013; ARIGA, Katsuhiko/H-2695-2011; OI Ramanathan, Muruganathan/0000-0001-7008-1131; Hill, Jonathan/0000-0002-4229-5842 FU Center for Nanophase Materials Sciences; Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; World Premier International Research Center Initiative (WPI Initiative), MEXT, Japan; Japan Science and Technology Agency (JST), Japan FX Partial support from 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 is greatly acknowledged. This work was also partly supported by World Premier International Research Center Initiative (WPI Initiative), MEXT, Japan and the Core Research for Evolutional Science and Technology (CREST) program of Japan Science and Technology Agency (JST), Japan. NR 354 TC 49 Z9 50 U1 9 U2 144 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 21 BP 10389 EP 10405 DI 10.1039/c2jm16629a PG 17 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 939MV UT WOS:000303816200001 ER PT J AU Jarvis, KA Deng, Z Allard, LF Manthiram, A Ferreira, PJ AF Jarvis, Karalee A. Deng, Zengqiang Allard, Lawrence F. Manthiram, Arumugam Ferreira, Paulo J. TI Understanding structural defects in lithium-rich layered oxide cathodes SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID ION BATTERIES; LOCAL-STRUCTURE; ELECTRON-MICROSCOPY; SOLID-SOLUTION; DISORDER; LI2MNO3; MN; NI; CO AB Planar defects in lithium-rich layered oxides were examined by aberration-corrected scanning transmission electron microscopy (STEM) to understand their formation. Planar defects were found to form during the transition of the transition metal layer from a disordered R (3) over barm state to a lithium-ordered C2/m state. This disorder-to-order transition resulted in three orientation variants, namely [100], [110], and [1 (1) over bar0]. The fundamental mechanism behind the observed defects is a shear of +/-b/3[010] on the (001) transition metal planes, which is equivalent to the point group operations lost during the disorder-to-order transition. These displacements also produced twins and single unit cells with P3(1)12 symmetry. Lithium-rich layered oxides with and without nickel show the presence of these three orientation variants. C1 [Jarvis, Karalee A.; Deng, Zengqiang; Manthiram, Arumugam; Ferreira, Paulo J.] Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. [Allard, Lawrence F.] Oak Ridge Natl Lab, Mat Sci & Technol Div, High Temp Mat Lab, Oak Ridge, TN 37831 USA. RP Ferreira, PJ (reprint author), Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. EM ferreira@mail.utexaxs.edu FU EFRC:CST, an Energy Frontier Research Center; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001091]; U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy FX We gratefully acknowledge the useful discussions with Prof. Rabenberg at the University of Texas at Austin. This material is based upon work supported 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 Number DE-SC0001091. Microscopy research at the Oak Ridge National Laboratory's High Temperature Materials Laboratory was sponsored by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. NR 22 TC 33 Z9 34 U1 3 U2 82 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 23 BP 11550 EP 11555 DI 10.1039/c2jm30575e PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 946KV UT WOS:000304351400021 ER PT J AU McDaniel, H Oh, N Shim, M AF McDaniel, Hunter Oh, Nuri Shim, Moonsub TI CdSe-CdSexTe1-x nanorod heterostructures: tuning alloy composition and spatially indirect recombination energies SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID TRANSMISSION ELECTRON-MICROSCOPY; QUANTUM DOTS; SEMICONDUCTOR NANOCRYSTALS; OPTICAL-PROPERTIES; CDSE; CDTE; NANOBARBELLS; NANOWIRES; DYNAMICS; STRAIN AB In exploiting enhanced/new properties of the emerging class of heterostructured nanocrystals, challenges remain in the synthetic control over crystal size, composition and morphology. Parallel advances in characterization that provides atomic-level details of structure and composition along with their effects on materials' properties are necessary to be able to tailor nano-heterostructures for high-end applications. Here, we develop a synthetic strategy for forming type-II nanorod heterostructures with tunable band offsets by growing CdSexTe1-x alloys of variable composition on the tips of CdSe seeds. Composition in the nanorod heterostructures is quantified with atomic column resolution using aberration-corrected high-resolution STEM Z-contrast. The combination of Z-contrast analysis, high-resolution bright-field TEM imaging and photoluminescence studies reveals the energy of charge transfer transition across the heterointerface to be linearly dependent on both lattice constant and composition. The ability to vary the valence band offset, which is difficult to achieve by quantum size effect alone due to the effective mass of the hole often being large, is also demonstrated. C1 [McDaniel, Hunter; Oh, Nuri; Shim, Moonsub] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. RP McDaniel, H (reprint author), Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA. EM hunter@lanl.gov; mshim@illinois.edu RI McDaniel, Hunter/E-9125-2012; Shim, Moonsub/A-7875-2009 OI Shim, Moonsub/0000-0001-7781-1029 FU NSF [09-05175, 11-53081]; University of Illinois FX The authors thank Prof. Jian-Min Zuo for helpful discussions. This material is based on work supported in part by the NSF (Grant no. 09-05175 and 11-53081) and the University of Illinois. Experiments were carried out in part in the Frederick Seitz Materials Research Laboratory Central Facilities, University of Illinois. NR 39 TC 6 Z9 6 U1 0 U2 30 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 23 BP 11621 EP 11628 DI 10.1039/c2jm31464a PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 946KV UT WOS:000304351400031 ER PT S AU Li, Q Hoogeboom-Pot, K Nardi, D Deeb, C King, S Tripp, M Anderson, E Murnane, MM Kapteyn, HC AF Li, Qing Hoogeboom-Pot, Kathleen Nardi, Damiano Deeb, Chris King, Sean Tripp, Marie Anderson, Erik Murnane, Margaret M. Kapteyn, Henry C. BE Starikov, A TI Characterization of ultrathin films by laser-induced sub-picosecond photoacoustics with coherent extreme ultraviolet detection SO METROLOGY, INSPECTION, AND PROCESS CONTROL FOR MICROLITHOGRAPHY XXVI, PTS 1 AND 2 SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Metrology, Inspection, and Process Control for Microlithography XXVI CY FEB 13-16, 2012 CL San Jose, CA SP SPIE, Nova Measuring Instruments Ltd DE metrology; photoacoustic; surface acoustic wave; longitudinal acoustic wave; thin film; extreme ultraviolet; high harmonic generation; Young's modulus; Poisson's ratio ID ACOUSTIC-WAVES AB Photoacoustic spectroscopy is a powerful tool for characterizing thin films. In this paper we demonstrate a new photoacoustic technique that allows us to precisely characterize the mechanical properties of ultrathin films. We focus an ultrafast laser onto a nano-patterned thin film sample, launching both surface acoustic waves (SAWs) and longitudinal acoustic waves (LAWs). Coherent extreme ultraviolet pulses are then used to probe the propagation dynamics of both the SAWs and LAWs. The resulting photoacoustic signal on both short (picosecond) and long (nanosecond) time scales yields important information. In the first 100ps, a fast oscillation followed by an echo signal corresponds to LAWs traveling inside the nanostructures and the thin film, from which the LAW velocities in the two materials can be extracted. On longer time-scales, SAW oscillations are observed. By combining the measured SAW frequency with the wavelength (determined by the nanostructure period) the SAW velocity can be accurately determined, even for very short wavelength surface acoustic waves with very small penetration depths. Using this technique, the elastic properties, including the Young's modulus and Poisson ratio for the thin film, can be obtained in a single measurement, this technique can be extended to sub-10nm thin films. C1 [Li, Qing; Hoogeboom-Pot, Kathleen; Nardi, Damiano; Murnane, Margaret M.; Kapteyn, Henry C.] Univ Colorado, Dept Phys, JILA, Boulder, CO 80309 USA. [Deeb, Chris; King, Sean; Tripp, Marie] Intel Corp, Hillsboro, OR 97124 USA. [Anderson, Erik] Lawrence Berkeley Natl Lab, Ctr X Ray Opt, Berkeley, CA 94720 USA. RP Li, Q (reprint author), Univ Colorado, Dept Phys, JILA, Boulder, CO 80309 USA. RI Kapteyn, Henry/H-6559-2011 OI Kapteyn, Henry/0000-0001-8386-6317 NR 14 TC 1 Z9 1 U1 0 U2 4 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8980-7 J9 PROC SPIE PY 2012 VL 8324 AR UNSP 83241P DI 10.1117/12.916866 PG 8 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA BAI77 UT WOS:000304299900057 ER PT J AU Miller, JA Klippenstein, SJ AF Miller, James A. Klippenstein, Stephen J. TI Comment on "Automatic estimation of pressure-dependent rate coefficients'' (J. W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys., 2011, 14, 1131-1155) SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Editorial Material ID PHENOMENOLOGICAL RATE COEFFICIENTS; MASTER EQUATION METHODS; BIMOLECULAR REACTIONS; MULTIPLE; RADICALS; KINETICS AB In this comment we discuss briefly the relationship between phenomenological rate constants and the solution to the time-dependent multiple-well master equation. Attention is focused on obtaining rate constants using the CSE (chemically significant eigenmode) method. In particular we describe briefly how to obtain rate constants when one or more of the chemically significant eigenvalues merges with the IEREs (internal energy relaxation eigenvalues). C1 [Miller, James A.; Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Miller, JA (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jamiller@anl.gov OI Klippenstein, Stephen/0000-0001-6297-9187 NR 11 TC 5 Z9 5 U1 0 U2 22 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 23 BP 8431 EP 8433 DI 10.1039/c2cp40303j PG 3 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 946LR UT WOS:000304353600025 PM 22576047 ER PT J AU Zheng, HH Qu, QT Zhang, L Liu, G Battaglia, VS AF Zheng, Honghe Qu, Qunting Zhang, Li Liu, Gao Battaglia, Vincent S. TI Hard carbon: a promising lithium-ion battery anode for high temperature applications with ionic electrolyte SO RSC ADVANCES LA English DT Article ID NATURAL GRAPHITE ANODE; LIQUID ELECTROLYTE; RECHARGEABLE BATTERIES; ELECTROCHEMICAL INTERCALATION; PROPYLENE CARBONATE; THERMAL-STABILITY; COATED GRAPHITE; MOLTEN-SALT; INTERFACE; PERFORMANCE AB Electrochemical behavior of a hard carbon plate in an electrolyte based on a room temperature ionic liquid consisting of trimethyl-n-hexylammonium (TMHA) cation and bis(trifluoromethanesulfone) imide (TFSI) anion was investigated. Hard carbon is found to be less prone to passivation due to the high electrochemical stability of the ionic liquid. Lithiation and de-lithiation of the carbon anode is strongly affected by temperature. At room temperature, the hard carbon is difficult to lithiate and a high potential hysteresis is observed between charge and discharge curves. Increasing temperature contributes to higher reversible capacity, higher coulombic efficiency, and lower potential hysteresis. At 80 degrees C, a reversible capacity of 16.2 mAh cm(-2) (equivalent to 675.0 mAh g(-1)) was obtained with 73.6% of the first cycle coulombic efficiency. Considering that graphitic anodes do not work at this temperature due to the decomposition of the solid electrolyte interphase (SEI), the combination of hard carbon with ionic electrolyte can meet some special requirements for high temperature applications with improved safety. The activation energy for Li-ion transfer across the hard carbon/ionic electrolyte interface was measured by ac impedance spectroscopy; a value of 80 +/- 5 kJ mol(-1) was obtained. The large activation energy implies a high barrier of activation at the electrode/ electrolyte interface, which accounts for the poor rate performance of the hard carbon anode in the ionic electrolyte. C1 [Zheng, Honghe; Qu, Qunting; Zhang, Li] Suzhou Univ, Sch Energy, Suzhou 215006, Jiangsu, Peoples R China. [Zheng, Honghe; Liu, Gao; Battaglia, Vincent S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Zheng, HH (reprint author), Suzhou Univ, Sch Energy, Suzhou 215006, Jiangsu, Peoples R China. EM hhzheng66@yahoo.com.cn RI Qu, Qunting/E-3932-2012 FU Natural Science Foundation of China (NSFC) [21073129]; Department of Science and technology of China [2009AA03Z225863] FX The authors are greatly indebted to the funding of Natural Science Foundation of China (NSFC, contract no. 21073129) and the Department of Science and technology of China for the 863 project (2009AA03Z225863). NR 40 TC 22 Z9 22 U1 5 U2 83 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 2012 VL 2 IS 11 BP 4904 EP 4912 DI 10.1039/c2ra20536j PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA 943TP UT WOS:000304148400050 ER PT J AU Li, HJ Foston, MB Kumar, R Samuel, R Gao, XD Hu, F Ragauskas, AJ Wyman, CE AF Li, Hongjia Foston, Marcus B. Kumar, Rajeev Samuel, Reichel Gao, Xiadi Hu, Fan Ragauskas, Arthur J. Wyman, Charles E. TI Chemical composition and characterization of cellulose for Agave as a fast-growing, drought-tolerant biofuels feedstock SO RSC ADVANCES LA English DT Article ID DILUTE-ACID PRETREATMENT; ENZYMATIC-HYDROLYSIS; BIOMASS; NMR; LECHUGUILLA; SWITCHGRASS; SUBSTRATE; POPULUS; FIBER; PRODUCTIVITY AB A major issue raised about development of cellulosic biomass derived fuels technologies is the concern about possible competition for land with agricultural crops and impacts on food and feed supply. However, because agave offers high productivity with low water and nutrient demands, it can thrive on semiarid lands not suitable for conventional agriculture, making it a promising lignocellulosic feedstock for biofuels production. Because agave composition will establish the maximum potential fuel yield that is vital to low cost conversion, detailed chemical composition data and cellulose characteristics were measured by standard biomass analysis procedures and solid-state NMR methods, respectively, for four agave samples: A. americana leaves, A. salmiana leaves, A. tequilana leaves, and A. americana heart. For the first time, we report substrate characteristics relevant to biochemical conversion for the tested agave species, specifically cell wall compositional data along with the relative proportions of cellulose ultra-structural components. The experimental results also provide an important baseline for further characterization and conversion of different agave species as biofuels feedstocks for semi-arid lands. C1 [Li, Hongjia; Gao, Xiadi; Wyman, Charles E.] Univ Calif Riverside, Dept Chem & Environm Engn, Bourns Coll Engn, Riverside, CA 92507 USA. [Li, Hongjia; Kumar, Rajeev; Gao, Xiadi; Wyman, Charles E.] Univ Calif Riverside, Ctr Environm Res & Technol, Riverside, CA 92507 USA. [Foston, Marcus B.; Samuel, Reichel; Hu, Fan; Ragauskas, Arthur J.] Georgia Inst Technol, Inst Paper Sci & Technol, Atlanta, GA 30332 USA. [Li, Hongjia; Foston, Marcus B.; Kumar, Rajeev; Samuel, Reichel; Gao, Xiadi; Hu, Fan; Ragauskas, Arthur J.; Wyman, Charles E.] BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Li, HJ (reprint author), Univ Calif Riverside, Dept Chem & Environm Engn, Bourns Coll Engn, 1084 Columbia Ave, Riverside, CA 92507 USA. EM Charles.wyman@ucr.edu OI Kumar, Rajeev/0000-0001-7523-0108; Ragauskas, Arthur/0000-0002-3536-554X FU BioEnergy Science Center (BESC); U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science; Ford Motor Company FX This research was funded by the BioEnergy Science Center (BESC), a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. The authors would especially like to thank Mr. Arturo Velez and Mr. Ramon F. Olmedo from Agave Project of Mexico for providing agave materials. We would also like to thank Professor Eugene A. Nothnagel in the Botany and Plant Science Department and Dr Jaclyn D. DeMartini in the Chemical and Environmental Engineering Department of the University of California, Riverside for valuable discussions. Gratitude is extended to the Ford Motor Company for funding the Chair in Environmental Engineering at the Center for Environmental Research and Technology of the Bourns College of Engineering at UCR that augments support for many projects such as this. NR 56 TC 15 Z9 15 U1 1 U2 27 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 2012 VL 2 IS 11 BP 4951 EP 4958 DI 10.1039/c2ra20557b PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA 943TP UT WOS:000304148400056 ER PT S AU Ming, DM Wall, ME AF Ming, Dengming Wall, Michael E. BE Fenton, AW TI Predicting Binding Sites by Analyzing Allosteric Effects SO ALLOSTERY: METHODS AND PROTOCOLS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE Protein dynamics; Ligand binding; Allostery; Allosteric free energy; Allosteric regulation hypothesis; Functional site; Protein interaction; Dynamics perturbation analysis; Relative entropy; Kullback-Leibler divergence ID LIGAND-BINDING; PROTEIN STRUCTURES; FUNCTIONAL SITES; SINGLE-PARAMETER; CATALYTIC SITE; FREE-ENERGY; HOT-SPOTS; RESIDUES; DYNAMICS; IDENTIFICATION AB This chapter describes a method for analyzing the allosteric influence of molecular interactions on protein conformational distributions. The method, called Dynamics Perturbation Analysis (DPA), generally yields insights into allosteric effects in proteins and is especially useful for predicting ligand-binding sites. The use of DPA for binding site prediction is motivated by the following allosteric regulation hypothesis: interactions in native binding sites cause a large change in protein conformational distributions. Here, we review the reasoning behind this hypothesis, describe the math behind the method, and present a recipe for predicting binding sites using DPA. C1 [Ming, Dengming] Fudan Univ, Dept Physiol & Biophys, Sch Life Sci, Shanghai 200433, Peoples R China. [Wall, Michael E.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Comp Computat & Stat Sci Div, Los Alamos, NM 87545 USA. RP Ming, DM (reprint author), Fudan Univ, Dept Physiol & Biophys, Sch Life Sci, Shanghai 200433, Peoples R China. NR 65 TC 2 Z9 2 U1 1 U2 2 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-61779-333-2 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2012 VL 796 BP 423 EP 436 DI 10.1007/978-1-61779-334-9_23 D2 10.1007/978-1-61779-334-9 PG 14 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA BAB17 UT WOS:000303686100023 PM 22052504 ER PT J AU Zhao, C Liu, X Leung, LR AF Zhao, C. Liu, X. Leung, L. R. TI Impact of the Desert dust on the summer monsoon system over Southwestern North America SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID AEROSOL OPTICAL-PROPERTIES; IMAGING SPECTRORADIOMETER; PRECIPITATION ESTIMATION; UNITED-STATES; SAHARAN DUST; MINERAL DUST; WEST-AFRICA; MODEL; AERONET; VARIABILITY AB The radiative forcing of dust emitted from the Southwest United States (US) deserts and its impact on monsoon circulation and precipitation over the North America monsoon (NAM) region are simulated using a coupled meteorology and aerosol/chemistry model (WRF-Chem) for 15 years (1995-2009). During the monsoon season, dust has a cooling effect (-0.90 W m(-2)) at the surface, a warming effect (0.40 W m(-2)) in the atmosphere, and a negative top-of-the-atmosphere (TOA) forcing (-0.50 W m(-2)) over the deserts on 24-h average. Most of the dust emitted from the deserts concentrates below 800 hPa and accumulates over the western slope of the Rocky Mountains and Mexican Plateau. The absorption of shortwave radiation by dust heats the lower atmosphere by up to 0.5 K day(-1) over the western slope of the Mountains. Model sensitivity simulations with and without dust for 15 summers (June-July-August) show that dust heating of the lower atmosphere over the deserts strengthens the low-level southerly moisture fluxes on both sides of the Sierra Madre Occidental. It also results in an eastward migration of NAM-driven moisture convergence over the western slope of the Mountains. These monsoonal circulation changes lead to a statistically significant increase of precipitation by up to similar to 40 % over the eastern slope of the Mountains (Arizona-New-Mexico-Texas regions). This study highlights the interaction between dust and the NAM system and motivates further investigation of possible dust feedback on monsoon precipitation under climate change and the mega-drought conditions projected for the future. C1 [Zhao, C.; Liu, X.; Leung, L. R.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. RP Zhao, C (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. EM chun.zhao@pnnl.gov RI Zhao, Chun/A-2581-2012; Liu, Xiaohong/E-9304-2011 OI Zhao, Chun/0000-0003-4693-7213; Liu, Xiaohong/0000-0002-3994-5955 FU Department of Energy Earth System Modeling Program Investigations on the Magnitude and Probabilities of Abrupt Climate TransitionS (IMPACTS); Office of Science of the US Department of Energy [DE-AC02-05CH11231]; US DOE [DE-AC06-76RLO330 1830] FX This study is supported by the Department of Energy Earth System Modeling Program Investigations on the Magnitude and Probabilities of Abrupt Climate TransitionS (IMPACTS) project. This research used computing resources from 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. Pacific Northwest National Laboratory is operated for the US DOE by Battelle Memorial Institute under contract DE-AC06-76RLO330 1830. We thank Nicole Riemer for the editorial help. Insightful comments offered by Stephen Nesbitt and the other anonymous referee are highly appreciated. NR 53 TC 31 Z9 32 U1 1 U2 22 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2012 VL 12 IS 8 BP 3717 EP 3731 DI 10.5194/acp-12-3717-2012 PG 15 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 942ON UT WOS:000304054800011 ER PT J AU Lindenmaier, R Strong, K Batchelor, RL Chipperfield, MP Daffer, WH Drummond, JR Duck, TJ Fast, H Feng, W Fogal, PF Kolonjari, F Manney, GL Manson, A Meek, C Mittermeier, RL Nott, GJ Perro, C Walker, KA AF Lindenmaier, R. Strong, K. Batchelor, R. L. Chipperfield, M. P. Daffer, W. H. Drummond, J. R. Duck, T. J. Fast, H. Feng, W. Fogal, P. F. Kolonjari, F. Manney, G. L. Manson, A. Meek, C. Mittermeier, R. L. Nott, G. J. Perro, C. Walker, K. A. TI Unusually low ozone, HCl, and HNO3 column measurements at Eureka, Canada during winter/spring 2011 SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID POLAR STRATOSPHERIC CLOUDS; FOURIER-TRANSFORM SPECTROMETERS; ACE-FTS; NORTHERN-HEMISPHERE; LIDAR OBSERVATIONS; UPPER TROPOSPHERE; VOLCANIC AEROSOL; LOWER MESOSPHERE; WINTER 2002/2003; ANTARCTIC OZONE AB As a consequence of dynamically variable meteorological conditions, springtime Arctic ozone levels exhibit significant interannual variability in the lower stratosphere. In winter 2011, the polar vortex was strong and cold for an unusually long time. Our research site, located at Eureka, Nunavut, Canada (80.05A degrees N, 86.42A degrees W), was mostly inside the vortex from October 2010 until late March 2011. The Bruker 125HR Fourier transform infrared spectrometer installed at the Polar Environment Atmospheric Research Laboratory at Eureka acquired measurements from 23 February to 6 April during the 2011 Canadian Arctic Atmospheric Chemistry Experiment Validation Campaign. These measurements showed unusually low ozone, HCl, and HNO3 total columns compared to the previous 14 yr. To remove dynamical effects, we normalized these total columns by the HF total column. The normalized values of the ozone, HCl, and HNO3 total columns were smaller than those from previous years, and confirmed the occurrence of chlorine activation and chemical ozone depletion. To quantify the chemical ozone loss, a three-dimensional chemical transport model, SLIMCAT, and the passive subtraction method were used. The chemical ozone depletion was calculated as the mean percentage difference between the measured ozone and the SLIMCAT passive ozone, and was found to be 35%. C1 [Batchelor, R. L.] Natl Ctr Atmospher Res, Atmospher Chem Div, Boulder, CO 80310 USA. [Chipperfield, M. P.; Feng, W.] Univ Leeds, Inst Climate & Atmospher Sci, Sch Earth & Environm, Leeds LS2 9JT, W Yorkshire, England. [Daffer, W. H.; Manney, G. L.] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Drummond, J. R.; Duck, T. J.; Nott, G. J.; Perro, C.] Dalhousie Univ, Dept Phys & Atmospher Sci, Halifax, NS B3H 1Z9, Canada. [Fast, H.; Fogal, P. F.; Mittermeier, R. L.] Environm Canada, Air Qual Res Div, Toronto, ON M3H 5T4, Canada. [Feng, W.] Univ Leeds, Natl Ctr Atmospher Sci, Sch Earth & Environm, Leeds LS2 9JT, W Yorkshire, England. [Manney, G. L.] New Mexico Inst Min & Technol, Dept Phys, Socorro, NM 87801 USA. [Manson, A.; Meek, C.] Univ Saskatchewan, Inst Space & Atmospher Studies, Saskatoon, SK S7N 5E2, Canada. [Lindenmaier, R.; Strong, K.; Fogal, P. F.; Kolonjari, F.; Walker, K. A.] Univ Toronto, Dept Phys, Toronto, ON M5S 1A7, Canada. RP Lindenmaier, R (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM rodica@atmosp.physics.utoronto.ca RI Chipperfield, Martyn/H-6359-2013; FENG, WUHU/B-8327-2008; Drummond, James/O-7467-2014 OI Chipperfield, Martyn/0000-0002-6803-4149; FENG, WUHU/0000-0002-9907-9120; FU Atlantic Innovation Fund/Nova Scotia Research Innovation Trust; Canadian Foundation for Climate and Atmospheric Sciences; Canada Foundation for Innovation; Canadian Space Agency (CSA); Environment Canada (EC); Government of Canada; Natural Sciences and Engineering Research Council (NSERC); Ontario Innovation Trust; Polar Continental Shelf Program; Ontario Research Fund; Northern Scientific Training Program FX The authors wish to thank the staff at the Eureka weather station and CANDAC for the logistical and on-site support provided at Eureka. Thanks to CANDAC/PEARL operators Ashley Harrett, Alexei Khmel, Paul Loewen, Keith MacQuarrie, Oleg Mikhailov, and Matt Okraszewski, for their invaluable assistance in maintaining the Bruker 125HR and for taking measurements. CANDAC and PEARL are funded by the Atlantic Innovation Fund/Nova Scotia Research Innovation Trust, Canadian Foundation for Climate and Atmospheric Sciences, Canada Foundation for Innovation, Canadian Space Agency (CSA), Environment Canada (EC), Government of Canada International Polar Year funding, Natural Sciences and Engineering Research Council (NSERC), Ontario Innovation Trust, Polar Continental Shelf Program and the Ontario Research Fund. The springtime Canadian Arctic ACE Validation Campaigns are supported by the CSA, EC, NSERC, and the Northern Scientific Training Program. Thanks to EC for launching the radiosondes and making the data available. NR 92 TC 13 Z9 13 U1 0 U2 10 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 2012 VL 12 IS 8 BP 3821 EP 3835 DI 10.5194/acp-12-3821-2012 PG 15 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 942ON UT WOS:000304054800019 ER PT J AU Flowers, BA Powers, HH Dubey, MK McDowell, NG AF Flowers, B. A. Powers, H. H. Dubey, M. K. McDowell, N. G. TI Inter-comparison of two high-accuracy fast-response spectroscopic sensors of carbon dioxide: a case study SO ATMOSPHERIC MEASUREMENT TECHNIQUES LA English DT Article ID TUNABLE DIODE-LASER; ABSORPTION-SPECTROSCOPY; GASES; CO2 AB Tunable diode laser absorption (TDL) and cavity ring-down spectroscopic (CRDS) sensors for atmospheric carbon dioxide were co-deployed during summer and fall of 2010 in field and laboratory conditions at Los Alamos National Laboratory. Both sensors were characterized for accuracy and precision for ambient carbon dioxide measurements at ground level and compared using both laboratory and ambient field data. After post-processing that included water vapor correction and calibration to WMO reference standards, overall mean [(CO2)-C-12-O-16] = 392.05 +/- 8.92 ppm and [(CO2)-C-12-O-16] = 392.22 +/- 9.05 ppm were observed between 29 July and 16 August 2010. The mean difference between the CRDS and TDL data for (CO2)-C-12 was 0.04 +/- 1.80 ppm (+/- 1 sigma in 60 s) for ambient field data, demonstrating the sensors meet the WMO/IAEA compatibility standard. The observations show over the 19-day period the [CO2](CRDS)'/[CO2](TDL) ratio exhibits a Gaussian distribution centered at x(0) = 1.003 +/- 3.38 x 10(-5) (+/- 1 sigma), indicating the ratio is dominated by random noise as opposed to a bias in the output of either sensor. The CRDS sensor is capable of measuring [(CO2)-C-12-O-16] to a precision of 23 ppb in 1 min and decreases to 6.5 ppb in 58 min. At one and 58-min, the TDL exhibits precisions of 29 ppb and 53 ppb. The CRDS is compact, fast, and stable; the TDL is larger and requires frequent calibrations to maintain its precision. The sensors also exhibit consistent hourly averaged diurnal values underscoring the interplay of biological, anthropogenic, and transport processes regulating CO2 at the site. C1 [Flowers, B. A.; Powers, H. H.; Dubey, M. K.; McDowell, N. G.] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. RP Dubey, MK (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. EM dubey@lanl.gov RI Dubey, Manvendra/E-3949-2010 OI Dubey, Manvendra/0000-0002-3492-790X FU US Department of Energy ASR; LANL FX B. A. F. and M. K. D. acknowledge the US Department of Energy ASR program and LANL's Laboratory Directed Research and Development program (LDRD). H. P. and N. M. acknowledge Clif Meyer, LANL's LDRD program and the Institute for Geophysical and Planetary Physics (IGPP) Programs. NR 14 TC 6 Z9 6 U1 0 U2 16 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1867-1381 EI 1867-8548 J9 ATMOS MEAS TECH JI Atmos. Meas. Tech. PY 2012 VL 5 IS 5 BP 991 EP 997 DI 10.5194/amt-5-991-2012 PG 7 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 942PG UT WOS:000304057300006 ER PT J AU Kovtun, O Ross, EJ Tomlinson, ID Rosenthal, SJ AF Kovtun, Oleg Ross, Emily J. Tomlinson, Ian D. Rosenthal, Sandra J. TI A flow cytometry-based dopamine transporter binding assay using antagonist-conjugated quantum dots SO CHEMICAL COMMUNICATIONS LA English DT Article ID SEMICONDUCTOR NANOCRYSTALS; LIGAND; INHIBITORS; RADIOLIGAND; DERIVATIVES; ASTROCYTES; RECEPTORS; SEROTONIN; DISEASE; COCAINE AB Here we present the development and validation of a flow cytometry-based dopamine transporter (DAT) binding assay that uses antagonist-conjugated quantum dots (QDs). We anticipate that our QD-based assay is of immediate value to the high throughput screening of novel DAT modulators. C1 [Kovtun, Oleg; Ross, Emily J.; Tomlinson, Ian D.; Rosenthal, Sandra J.] Vanderbilt Univ, Dept Chem, Nashville, TN 37235 USA. [Rosenthal, Sandra J.] Inst Nanoscale Sci & Engn, Dept Pharmacol, Nashville, TN 37235 USA. [Rosenthal, Sandra J.] Inst Nanoscale Sci & Engn, Dept Chem & Biomol Engn, Nashville, TN 37235 USA. [Rosenthal, Sandra J.] Inst Nanoscale Sci & Engn, Dept Phys & Astron, Nashville, TN 37235 USA. [Rosenthal, Sandra J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Rosenthal, SJ (reprint author), Vanderbilt Univ, Dept Chem, 7300 Stevenson Ctr Ln, Nashville, TN 37235 USA. EM sandra.j.rosenthal@vanderbilt.edu FU Wellcome Trust [090532] NR 37 TC 2 Z9 2 U1 1 U2 23 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 44 BP 5428 EP 5430 DI 10.1039/c2cc31951a PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 938ZY UT WOS:000303774000008 PM 22543630 ER PT J AU Kozub, DR Vakhshouri, K Kesava, SV Wang, C Hexemer, A Gomez, ED AF Kozub, Derek R. Vakhshouri, Kiarash Kesava, Sameer Vajjala Wang, Cheng Hexemer, Alexander Gomez, Enrique D. TI Direct measurements of exciton diffusion length limitations on organic solar cell performance SO CHEMICAL COMMUNICATIONS LA English DT Article ID BIMOLECULAR CRYSTALS; THIN-FILMS; BLENDS; POLY(3-HEXYLTHIOPHENE); MORPHOLOGY; POLYMERS; BEHAVIOR AB Through a combination of X-ray scattering and energy-filtered electron microscopy, we have quantitatively examined the relationship between the mesostructure of the photoactive layer and device performance in PBTTT/PC71BM solar cells. We can predict device performance from X-ray structural data through a simple morphological model which includes the exciton diffusion length. C1 [Kozub, Derek R.; Vakhshouri, Kiarash; Kesava, Sameer Vajjala; Gomez, Enrique D.] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA. [Wang, Cheng; Hexemer, Alexander] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Gomez, Enrique D.] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA. RP Gomez, ED (reprint author), Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA. EM edg12@psu.edu RI Wang, Cheng /E-7399-2012; Gomez, Enrique/E-5887-2013; Wang, Cheng/A-9815-2014 FU NSF [DMR-1056199]; National Center for Electron Microscopy; Lawrence Berkeley National Laboratory; U.S. Department of Energy [DE-AC02-05CH11231]; Advanced Light Source; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Funding for this work was provided by NSF under Award DMR-1056199. The authors acknowledge support of the National Center for Electron Microscopy, Lawrence Berkeley National Laboratory, by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. 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 20 TC 17 Z9 17 U1 2 U2 32 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 47 BP 5859 EP 5861 DI 10.1039/c2cc31925j PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 943PF UT WOS:000304135900015 PM 22572808 ER PT J AU Zhao, XY Haworth, DC Huckaby, ED AF Zhao, Xinyu Haworth, D. C. Huckaby, E. David TI TRANSPORTED PDF MODELING OF NONPREMIXED TURBULENT CO/H-2/N-2 JET FLAMES SO COMBUSTION SCIENCE AND TECHNOLOGY LA English DT Article DE Nonpremixed turbulent flames; Probability density function method; Syngas flames ID CARBON MONOXIDE/HYDROGEN MIXTURES; REACTIVE FLOWS; SYNGAS COMBUSTION; DIFFUSION FLAME; SIMULATION; EQUATIONS; OXIDATION; IGNITION; CO AB Turbulent CO/H-2/N-2 ("syngas") flames are simulated using a transported composition probability density function (PDF) method. A consistent hybrid Lagrangian particle/Eulerian mesh algorithm is used to solve the modeled PDF transport equation. The model includes standard k-epsilon turbulence, gradient transport for scalars, and Euclidean minimum spanning tree (EMST) mixing. Sensitivities of model results to variations in the turbulence model, the treatment of radiation heat transfer, the choice of chemical mechanism, and the PDF mixing model are explored. A baseline model reproduces the measured mean and rms temperature, major species, and minor species profiles reasonably well, and captures the scaling that is observed in the experiments. Both our results and the literature suggest that further improvements can be realized with adjustments in the turbulence model, the radiation heat transfer model, and the chemical mechanism. Although radiation effects are relatively small in these flames, consideration of radiation is important for accurate NO prediction. Chemical mechanisms that have been developed specifically for fuels with high concentrations of CO and H-2 perform better than a methane mechanism that was not designed for this purpose. It is important to account explicitly for turbulence-chemistry interactions, although the details of the mixing model do not make a large difference in the results, within reasonable limits. Supplemental materials are available for this article. Go to the publisher's online edition of Combustion Science and Technology to view the free supplemental file. C1 [Zhao, Xinyu; Haworth, D. C.] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA. [Zhao, Xinyu; Haworth, D. C.] NETL RUA, Morgantown, WV USA. [Huckaby, E. David] US DOE, Natl Energy Technol Lab, Morgantown, WV USA. RP Zhao, XY (reprint author), Penn State Univ, Dept Mech & Nucl Engn, Res Bldg E, University Pk, PA 16802 USA. EM xzz105@psu.edu RI Zhao, Xinyu/I-8148-2016 OI Zhao, Xinyu/0000-0001-7068-5015 FU National Energy Technology Laboratory's Regional University Alliance (NETL-RUA) [DE-FE0004000]; National Science Foundation [OCI-0821527] FX As part of the National Energy Technology Laboratory's Regional University Alliance (NETL-RUA), a collaborative initiative of the NETL, this technical effort was performed under the RES contract DE-FE0004000. This work was supported in part through instrumentation funded by the National Science Foundation through grant OCI-0821527. The authors also thank Professor F.L. Dryer of Princeton for providing the C1 chemical mechanism and for helpful discussions. NR 39 TC 2 Z9 3 U1 0 U2 14 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 0010-2202 J9 COMBUST SCI TECHNOL JI Combust. Sci. Technol. PY 2012 VL 184 IS 5 BP 676 EP 693 DI 10.1080/00102202.2012.660223 PG 18 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical SC Thermodynamics; Energy & Fuels; Engineering GA 942JG UT WOS:000304039600006 ER PT S AU Aswani, A Biggin, MD Bickel, P Tomlin, C AF Aswani, Anil Biggin, Mark D. Bickel, Peter Tomlin, Claire BE Asthagiri, AR Arkin, AP TI Nonparametric Variable Selection and Modeling for Spatial and Temporal Regulatory Networks SO COMPUTATIONAL METHODS IN CELL BIOLOGY SE Methods in Cell Biology LA English DT Review; Book Chapter ID DROSOPHILA BLASTODERM; TRANSCRIPTION FACTORS; GENE-COEXPRESSION; BAYESIAN NETWORKS; CROSS-VALIDATION; EXPRESSION; REGRESSION; BINDING; REPRESSION; THOUSANDS AB Because of the increasing diversity of data sets and measurement techniques in biology, a growing spectrum of modeling methods is being developed. It is generally recognized that it is critical to pick the appropriate method to exploit the amount and type of biological data available for a given system. Here, we describe a method for use in situations where temporal data from a network is collected over multiple time points, and in which little prior information is available about the interactions, mathematical structure, and statistical distribution of the network. Our method results in models that we term Nonparametric exterior derivative estimation Ordinary Differential Equation (NODE) model's. We illustrate the method's utility using spatiotemporal gene expression data from Drosophila melanogaster embryos. We demonstrate that the NODE model's use of the temporal characteristics of the network leads to quantifiable improvements in its predictive ability over nontemporal models that only rely on the spatial characteristics of the data. The NODE model provides exploratory visualizations of network behavior and structure, which can identify features that suggest additional experiments. A new extension is also presented that uses the NODE model to generate a comb diagram, a figure that presents a list of possible network structures ranked by plausibility. By being able to quantify a continuum of interaction likelihoods, this helps to direct future experiments. C1 [Aswani, Anil; Tomlin, Claire] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Biggin, Mark D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Bickel, Peter] Univ Calif Berkeley, Dept Stat, Berkeley, CA 94720 USA. RP Aswani, A (reprint author), Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. RI Arkin, Adam/A-6751-2008 OI Arkin, Adam/0000-0002-4999-2931 FU NIGMS NIH HHS [GM704403] NR 37 TC 0 Z9 0 U1 0 U2 5 PU ELSEVIER ACADEMIC PRESS INC PI SAN DIEGO PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA SN 0091-679X BN 978-0-12-388403-9 J9 METHOD CELL BIOL JI Methods Cell Biol. PY 2012 VL 110 BP 243 EP 261 DI 10.1016/B978-0-12-388403-9.00010-2 PG 19 WC Cell Biology SC Cell Biology GA BAE04 UT WOS:000303897100010 PM 22482952 ER PT S AU Kaplan, T Biggin, MD AF Kaplan, Tommy Biggin, Mark D. BE Asthagiri, AR Arkin, AP TI Quantitative Models of the Mechanisms that Control Genome-Wide Patterns of Animal Transcription Factor Binding SO COMPUTATIONAL METHODS IN CELL BIOLOGY SE Methods in Cell Biology LA English DT Review; Book Chapter ID DROSOPHILA-EMBRYO; IN-VIVO; ORDERED RECRUITMENT; REGULATORY MODULES; BIOPHYSICAL MODEL; GENE-EXPRESSION; SEGMENTATION; DNA; PREDICTION; PROMOTER AB Animal transcription factors drive complex spatial and temporal patterns of gene expression during development by binding to a wide array of genomic regions. While the in vivo DNA binding landscape and in vitro DNA binding affinities of many such proteins have been characterized, our understanding of the forces that determine where, when, and the extent to which these transcription factors bind DNA in cells remains primitive. In this chapter, we describe computational thermodynamic models that predict the genome-wide DNA binding landscape of transcription factors in vivo and evaluate the contribution of biophysical determinants, such as protein-protein interactions and chromatin accessibility, on DNA occupancy. We show that predictions based only on DNA sequence and in vitro DNA affinity data achieve a mild correlation (r = 0.4) with experimental measurements of in vivo DNA binding. However, by incorporating direct measurements of DNA accessibility in chromatin, it is possible to obtain much higher accuracy (r = 0.6-0.9) for various transcription factors across known target genes. Thus, a combination of experimental DNA accessibility data and computational modeling of transcription factor DNA binding may be sufficient to predict the binding landscape of any animal transcription factor with reasonable accuracy. C1 [Kaplan, Tommy] Univ Calif Berkeley, Dept Mol & Cell Biol, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA. [Kaplan, Tommy] Hebrew Univ Jerusalem, Sch Comp Sci & Engn, Jerusalem, Israel. [Biggin, Mark D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. RP Kaplan, T (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, Calif Inst Quantitat Biosci, 229 Stanley Hall, Berkeley, CA 94720 USA. RI Arkin, Adam/A-6751-2008 OI Arkin, Adam/0000-0002-4999-2931 NR 59 TC 2 Z9 2 U1 0 U2 0 PU ELSEVIER ACADEMIC PRESS INC PI SAN DIEGO PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA SN 0091-679X BN 978-0-12-388403-9 J9 METHOD CELL BIOL JI Methods Cell Biol. PY 2012 VL 110 BP 263 EP 283 DI 10.1016/B978-0-12-388403-9.00011-4 PG 21 WC Cell Biology SC Cell Biology GA BAE04 UT WOS:000303897100011 PM 22482953 ER PT S AU Pozzi, G Fish, RH AF Pozzi, Gianluca Fish, Richard H. BE Horvath, IT TI Fluoroponytailed Crown Ethers and Quaternary Ammonium Salts as Solid-Liquid Phase Transfer Catalysts in Organic Synthesis SO FLUOROUS CHEMISTRY SE Topics in Current Chemistry LA English DT Review; Book Chapter DE Ammonium salts; Crown ethers; Fluorous catalysis; N-Alkylation; Nucleophilic substitution ID HALIDE-SUBSTITUTION-REACTIONS; NONPOLAR FLUOROUS MEDIA; ALPHA-AMINO-ACIDS; PTC CONDITIONS; STRAIGHTFORWARD SYNTHESIS; IONIC TRANSFORMATIONS; METAL-COMPLEXES; EFFICIENT; SOLVENTS; DIBENZO-18-CROWN-6 AB Fluorous derivatives of dibenzo-18-crown-6 ether were prepared, and then successfully applied in representative solid liquid phase transfer catalysis reactions, which were performed in standard organic solvents, such as chlorobenzene and toluene, as well as in fluorous solvents, such as perfluoro-1,3-dimethylcyclohexane. It was clearly shown that properly designed fluoroponytailed crown ethers could promote the disintegration of the crystal lattice of alkali salts, and transfer anions from the solid surface into an apolar, non-coordinating perfluorocarbon phase, for phase transfer catalysis reactions in organic synthesis. Furthermore, 3,5-bis(perfluorooctyl)benzyl bromide and triethylamine were reacted under mild conditions to provide an analogue of the versatile phase transfer catalyst, benzyltriethylammonium chloride, containing two fluoroponytails. This fluoroponytailed quaternary ammonium salt was also successfully employed as a catalyst in a variety of organic reactions conducted under solid-liquid phase transfer catalysis conditions, without a perfluorocarbon phase. Thus, being both hydrophobic and lipophobic, fluorous crown ethers and ammonium salts, could be rapidly recovered in quantitative yields, and reused without loss of activity, over several reaction cycles. C1 [Fish, Richard H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Pozzi, Gianluca] CNR, Ist Sci & Tecnol Mol, I-20133 Milan, Italy. RP Fish, RH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM gianluca.pozzi@istm.cnr.it; rhfish@lbl.gov RI Pozzi, Gianluca/G-1499-2011 OI Pozzi, Gianluca/0000-0002-1469-9284 NR 48 TC 1 Z9 3 U1 2 U2 39 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0340-1022 BN 978-3-642-25233-4 J9 TOP CURR CHEM JI Top. Curr. Chem. PY 2012 VL 308 BP 213 EP 232 DI 10.1007/128_2011_240 D2 10.1007/978-3-642-25234-1 PG 20 WC Chemistry, Organic SC Chemistry GA BZA34 UT WOS:000300911800011 PM 21928010 ER PT J AU Welling, DT Koller, J Camporeale, E AF Welling, D. T. Koller, J. Camporeale, E. TI Verification of SpacePy's radial diffusion radiation belt model SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID MAGNETIC STORM; WEATHER; MAGNETOSPHERE; ELECTRONS; TRANSPORT; LOSSES; CODE AB Model verification, or the process of ensuring that the prescribed equations are properly solved, is a necessary step in code development. Careful, quantitative verification guides users when selecting grid resolution and time step and gives confidence to code developers that existing code is properly instituted. This work introduces the RadBelt radiation belt model, a new, open-source version of the Dynamic Radiation Environment Assimilation Model (DREAM) and uses the Method of Manufactured Solutions (MMS) to quantitatively verify it. Order of convergence is investigated for a plethora of code configurations and source terms. The ability to apply many different diffusion coefficients, including time constant and time varying, is thoroughly investigated. The model passes all of the tests, demonstrating correct implementation of the numerical solver. The importance of D-LL and source term dynamics on the selection of time step and grid size is also explored. Finally, an alternative method to apply the source term is examined to illustrate additional considerations required when non-linear source terms are used. C1 [Welling, D. T.; Koller, J.; Camporeale, E.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Welling, DT (reprint author), Univ Michigan, Dept Atmospher Ocean & Space Sci, 2455 Hayward St, Ann Arbor, MI 48109 USA. EM dwelling@umich.edu RI Welling, Daniel/C-1970-2013; Koller, Josef/C-5591-2009 OI Koller, Josef/0000-0002-6770-4980 FU US Department of Energy; DREAM FX The authors would like to thank Burton Wendroff and Charles Kiyanda for their helpful discussions concerning numerical methods. Work at Los Alamos was conducted under the auspices of the US Department of Energy. This research was conducted as part of the Dynamic Radiation Environment Assimilation Model (DREAM) project at Los Alamos National Laboratory. We are grateful to the sponsors of DREAM for financial and technical support. NR 41 TC 4 Z9 4 U1 0 U2 4 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 2012 VL 5 IS 2 BP 277 EP 287 DI 10.5194/gmd-5-277-2012 PG 11 WC Geosciences, Multidisciplinary SC Geology GA 942QD UT WOS:000304060600001 ER PT J AU Lamarque, JF Emmons, LK Hess, PG Kinnison, DE Tilmes, S Vitt, F Heald, CL Holland, EA Lauritzen, PH Neu, J Orlando, JJ Rasch, PJ Tyndall, GK AF Lamarque, J. -F. Emmons, L. K. Hess, P. G. Kinnison, D. E. Tilmes, S. Vitt, F. Heald, C. L. Holland, E. A. Lauritzen, P. H. Neu, J. Orlando, J. J. Rasch, P. J. Tyndall, G. K. TI CAM-chem: description and evaluation of interactive atmospheric chemistry in the Community Earth System Model SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID ORGANIC-COMPOUND EMISSIONS; GENERAL-CIRCULATION MODEL; BIOMASS BURNING EMISSIONS; CARBON-DIOXIDE CLIMATES; GASEOUS DRY DEPOSITION; GLOBAL-MODEL; 3-DIMENSIONAL MODEL; SURFACE RESISTANCES; TRANSPORT MODELS; OZONE POLLUTION AB We discuss and evaluate the representation of atmospheric chemistry in the global Community Atmosphere Model (CAM) version 4, the atmospheric component of the Community Earth System Model (CESM). We present a variety of configurations for the representation of tropospheric and stratospheric chemistry, wet removal, and online and offline meteorology. Results from simulations illustrating these configurations are compared with surface, aircraft and satellite observations. Major biases include a negative bias in the high-latitude CO distribution, a positive bias in upper-tropospheric/lower-stratospheric ozone, and a positive bias in summertime surface ozone (over the United States and Europe). The tropospheric net chemical ozone production varies significantly between configurations, partly related to variations in stratosphere-troposphere exchange. Aerosol optical depth tends to be underestimated over most regions, while comparison with aerosol surface measurements over the United States indicate reasonable results for sulfate , especially in the online simulation. Other aerosol species exhibit significant biases. Overall, the model-data comparison indicates that the offline simulation driven by GEOS5 meteorological analyses provides the best simulation, possibly due in part to the increased vertical resolution (52 levels instead of 26 for online dynamics). The CAM-chem code as described in this paper, along with all the necessary datasets needed to perform the simulations described here, are available for download at < a href='http://www.cesm.ucar.edu'> www.cesm.ucar.edu . C1 [Lamarque, J. -F.; Emmons, L. K.; Kinnison, D. E.; Tilmes, S.; Vitt, F.; Holland, E. A.; Lauritzen, P. H.; Orlando, J. J.; Tyndall, G. K.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [Hess, P. G.] Cornell Univ, Ithaca, NY USA. [Heald, C. L.] Colorado State Univ, Ft Collins, CO 80523 USA. [Neu, J.] CALTECH, Jet Prop Lab, Pasadena, CA USA. [Rasch, P. J.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Lamarque, JF (reprint author), Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. EM lamar@ucar.edu RI Heald, Colette/A-6813-2011; Pfister, Gabriele/A-9349-2008; Lamarque, Jean-Francois/L-2313-2014; Hess, Peter/M-3145-2015 OI Lamarque, Jean-Francois/0000-0002-4225-5074; Hess, Peter/0000-0003-2439-3796 FU NSF [0840825, 0929282]; EPA [834283]; Department of Energy under SciDAC; Office of Science (BER) of the US Department of Energy FX We would like to acknowledge the help of M. Schultz and M. Val Martin with surface ozone measurements. P. G. H. was partially funded under the NSF award 0840825 and EPA Grant #: 834283. C. L. H. was partially supported by NSF award 0929282. D. K., J.-F. L. and F. V. were partially funded by the Department of Energy under the SciDAC program. We also acknowledge the science teams producing the data used for model evaluation, including the NOAA Earth System Research Laboratory Global Monitoring Division for surface CO and ozone sondes, and the World Ozone and Ultraviolet Radiation Data Centre (WOUDC) for ozonesondes. The CESM project is supported by the National Science Foundation and the Office of Science (BER) of the US Department of Energy. The National Center for Atmospheric Research is operated by the University Corporation for Atmospheric Research under sponsorship of the National Science Foundation. NR 99 TC 190 Z9 195 U1 14 U2 91 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 2012 VL 5 IS 2 BP 369 EP 411 DI 10.5194/gmd-5-369-2012 PG 43 WC Geosciences, Multidisciplinary SC Geology GA 942QD UT WOS:000304060600008 ER PT J AU Basilio, LI Warne, LK Langston, WL Johnson, WA Sinclair, MB AF Basilio, L. I. Warne, L. K. Langston, W. L. Johnson, W. A. Sinclair, M. B. TI Microwave-Frequency, Negative-Index Metamaterial Designs Based on Degenerate Dielectric Resonators SO IEEE ANTENNAS AND WIRELESS PROPAGATION LETTERS LA English DT Article DE Dielectric metamaterials; metamaterial simulations; metamaterials; negative index ID PARTICLES AB In this letter, three different negative-index metamaterial designs based on single-particle degenerate dielectric resonators are presented. The resonator designs are realized by introducing high-contrast perturbations to the cavity geometry so as to bring the lowest-order electric and magnetic cavity resonances into frequency alignment. Since negative-index behavior can be demonstrated with only a single-type resonator (as opposed to dual-particle), these types of degenerate dielectric resonators potentially offer a size advantage so that the structure is less apt to fall out-side the effective-medium region. C1 [Basilio, L. I.; Warne, L. K.; Langston, W. L.; Johnson, W. A.; Sinclair, M. B.] Sandia Natl Labs, Electromagnet Theory Dept, Albuquerque, NM 87185 USA. RP Basilio, LI (reprint author), Sandia Natl Labs, Electromagnet Theory Dept, POB 5800, Albuquerque, NM 87185 USA. EM libasil@sandia.gov 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 9 TC 3 Z9 3 U1 1 U2 9 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1536-1225 J9 IEEE ANTENN WIREL PR JI IEEE Antennas Wirel. Propag. Lett. PY 2012 VL 11 BP 113 EP 116 DI 10.1109/LAWP.2012.2184252 PG 4 WC Engineering, Electrical & Electronic; Telecommunications SC Engineering; Telecommunications GA 944KX UT WOS:000304201500030 ER PT S AU Wang, GF Fang, N AF Wang, Gufeng Fang, Ning BE Conn, PM TI DETECTING AND TRACKING NONFLUORESCENT NANOPARTICLE PROBES IN LIVE CELLS SO IMAGING AND SPECTROSCOPIC ANALYSIS OF LIVING CELLS: OPTICAL AND SPECTROSCOPIC TECHNIQUES SE Methods in Enzymology LA English DT Review; Book Chapter ID INTERFERENCE CONTRAST MICROSCOPY; SINGLE-PARTICLE TRACKING; DARK-FIELD MICROSCOPY; NANOMETER SPATIAL PRECISION; TRANSIENT CONFINEMENT ZONES; TUG-OF-WAR; GOLD NANORODS; LIVING CELLS; MOLECULAR MOTORS; SCATTERING MICROSCOPY AB Precisely imaging and tracking dynamic biological processes in live cells are crucial for both fundamental research in life sciences and biomedical applications. Nonfluorescent nanoparticles are emerging as important optical probes in live-cell imaging because of their excellent photostability, large optical cross sections, and low cytotoxicity. Here, we provide a review of recent development in optical imaging of nonfluorescent nanoparticle probes and their applications in dynamic tracking and biosensing in live cells. A brief discussion on cytotoxicity of nanoparticle probes is also provided. C1 [Wang, Gufeng] N Carolina State Univ, Dept Chem, Raleigh, NC 27695 USA. [Fang, Ning] US DOE, Ames Lab, Ames, IA 50011 USA. [Fang, Ning] Iowa State Univ, Dept Chem, Ames, IA USA. RP Wang, GF (reprint author), N Carolina State Univ, Dept Chem, Box 8204, Raleigh, NC 27695 USA. RI Wang, Gufeng/B-3972-2011; Fang, Ning/A-8456-2011 NR 121 TC 3 Z9 3 U1 2 U2 24 PU ELSEVIER ACADEMIC PRESS INC PI SAN DIEGO PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA SN 0076-6879 BN 978-0-12-391857-4 J9 METHOD ENZYMOL JI Methods Enzymol. PY 2012 VL 504 BP 83 EP 108 DI 10.1016/B978-0-12-391857-4.00004-5 PG 26 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA BAD98 UT WOS:000303896400004 PM 22264530 ER PT J AU Peng, JH Bi, XTT Lim, J Sokhansanj, S AF Peng, Jianghong Bi, Xiaotao T. Lim, Jim Sokhansanj, Shabab TI Development of Torrefaction Kinetics for British Columbia Softwoods SO INTERNATIONAL JOURNAL OF CHEMICAL REACTOR ENGINEERING LA English DT Article DE torrefaction; TG tests; kinetics; model; BC softwood ID DIFFERENTIAL THERMAL ANALYSIS; LOW-TEMPERATURE PYROLYSIS; WEIGHT-LOSS KINETICS; THERMOGRAVIMETRIC ANALYSIS; LIGNOCELLULOSIC MATERIALS; WOOD PYROLYSIS; CELLULOSE; BIOMASS; MODEL; LIGNIN AB Torrefaction is a thermal treatment without air or oxygen in the temperature range of 473-573 K. The pyrolysis kinetics of three chemical components (cellulose, hemicelluloses, and lignin) and wood at low temperatures of relevance to torrefaction conditions have been reviewed. A series of thermogravimetric (TG) experiments have been carried out to study the intrinsic torrefaction kinetics of major chemical components and British Columbia (BC) softwoods. The weight loss during BC softwood torrefaction was found to be mainly associated with the decomposition of hemicelluloses, although there was also certain degree of decomposition of cellulose and lignin. The weight loss of the BC softwoods during torrefaction could be approximately estimated from the chemical composition of wood species and the weight loss data for torrefaction of pure cellulose, hemicelluloses, and lignin, respectively. Based on the fitting of the TG curves of BC softwoods and three chemical components, two different torrefaciton models were proposed. The simple one-step (single-stage) kinetic model with the first order reaction can predict the reaction data reasonably well over the long residence time, with the final sample weight being strongly related to the torrefaction temperature. A two-component and one-step first order reaction kinetic model, on the other hand, gave improved agreement with data over short residence time, and can be used to guide the design and optimization of torrefaction reactors over the weight loss range of 0 to 40% at the temperature range of 533-573 K, which covers the typical range of industrially relevant operations. C1 [Peng, Jianghong; Bi, Xiaotao T.; Lim, Jim; Sokhansanj, Shabab] Univ British Columbia, Dept Chem & Biol Engn, Vancouver, BC V6T 1Z3, Canada. [Sokhansanj, Shabab] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. RP Bi, XTT (reprint author), Univ British Columbia, Dept Chem & Biol Engn, Vancouver, BC V6T 1Z3, Canada. EM jpeng@chbe.ubc.ca; xbi@chbe.ubc.ca; cjlim@chbe.ubc.ca; shababs@chbe.ubc.ca FU Natural Science and Engineering Research Council (NSERC) of Canada; Wood Pellet Association of Canada FX The authors are grateful to the financial support from the Natural Science and Engineering Research Council (NSERC) of Canada and the Wood Pellet Association of Canada. NR 65 TC 9 Z9 9 U1 2 U2 28 PU WALTER DE GRUYTER & CO PI BERLIN PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY SN 1542-6580 J9 INT J CHEM REACT ENG JI Int. J. Chem. React. Eng. PY 2012 VL 10 AR A15 DI 10.1515/1542-6580.2878 PG 40 WC Engineering, Chemical SC Engineering GA 941RN UT WOS:000303981000012 ER PT J AU Wei, Q Yang, DL Larson, TE Kinnibrugh, TL Zou, RQ Henson, NJ Timofeeva, T Xu, HW Zhao, YS Mattes, BR AF Wei, Qiang Yang, Dali Larson, Toti Eric Kinnibrugh, Tiffany L. Zou, Ruqiang Henson, Neil J. Timofeeva, Tatiana Xu, Hongwu Zhao, Yusheng Mattes, Benjamin R. TI Kinetic hysteresis in gas adsorption behavior for a rigid MOF arising from zig-zag channel structures SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID METAL-ORGANIC FRAMEWORK; COORDINATION POLYMERS; SORPTION PROPERTIES; PORE-SIZE; DESIGN; MOLECULES; CHEMISTRY; STORAGE; N-2; H-2 AB A new porous MOF, Zn(TBC)(2)center dot{guest}, is synthesized and studied by the single crystallography, N-2 isothermal adsorption and GC separation of CO2 from air. This MOF shows large hysteresis on N-2 adsorption at 77 K up to a P/P-o of 0.9, which arises from the unique zig-zag channel structures of the framework. The MOF shows promising separation ability for CO2 from air. C1 [Wei, Qiang; Mattes, Benjamin R.] Santa Fe Sci & Technol Inc, Santa Fe, NM 87507 USA. [Yang, Dali; Larson, Toti Eric; Zou, Ruqiang; Henson, Neil J.; Xu, Hongwu; Zhao, Yusheng] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Kinnibrugh, Tiffany L.; Timofeeva, Tatiana] New Mexico Highlands Univ, Dept Chem, Las Cruces, NM 87701 USA. RP Mattes, BR (reprint author), Santa Fe Sci & Technol Inc, Santa Fe, NM 87507 USA. EM mattes@sfst.net RI Lujan Center, LANL/G-4896-2012; zou, ruqiang/N-8803-2013; OI Larson, Toti/0000-0002-2291-5979; Xu, Hongwu/0000-0002-0793-6923; Henson, Neil/0000-0002-1842-7884; Zou, Ruqiang/0000-0003-0456-4615 FU LANL LDRD-DR; Los Alamos National Security, LLC, under DOE [DE-AC52-06NA25396]; Santa Fe Science and Technology, Inc., under DOE [DE-FE 0001293] FX This work was initially funded by the LANL LDRD-DR project on inclusion compound materials for hydrogen storage, at the Los Alamos National Laboratory, which is operated by Los Alamos National Security, LLC, under DOE Contract DE-AC52-06NA25396. The work was continued at Santa Fe Science and Technology, Inc., under DOE contract number DE-FE 0001293. The authors thank Dr Hani El-Kaderi from Virginia Commonwealth University for providing assistance in making MOF plots. NR 23 TC 13 Z9 13 U1 5 U2 33 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 20 BP 10166 EP 10171 DI 10.1039/c2jm15860d PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 934KF UT WOS:000303442300011 ER PT J AU Perry, JJ Feng, PL Meek, ST Leong, K Doty, FP Allendorf, MD AF Perry, John J. Feng, Patrick L. Meek, Scott T. Leong, Kirsty Doty, F. Patrick Allendorf, Mark D. TI Connecting structure with function in metal-organic frameworks to design novel photo- and radioluminescent materials SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID SCINTILLATION INTENSITY; RADIATION DAMAGE; TIME DEPENDENCE; PORE-SIZE; LUMINESCENCE; ANTHRACENE; FLUORESCENCE; CHEMISTRY; SOLIDS; PYRENE AB The exemplary structural versatility and permanent porosity of Metal-Organic Frameworks (MOFs) and their consequent potential for breakthroughs in diverse applications have caused these hybrid materials to become the focus of vigorous investigation. These properties also hold significance for applications beyond those traditionally envisioned for microporous materials, such as radiation detection and other luminescence-based sensing applications. In this contribution we demonstrate that luminescence induced by ionizing radiation (also known as scintillation) is common in appropriately designed MOFs and describe how this property can be harnessed to generate novel materials useful for detecting radiation. Through a diverse selection of MOFs, we explore the structural properties of MOFs that give rise to scintillation and photoluminescence in these materials. These results enable us to define a new structure-based hierarchical system for understanding luminescent properties in MOFs. Finally, we describe some performance metrics for MOF-based scintillation counters, such as luminosity and resistance to radiation damage, and discuss how these materials relate to the current state of the art in scintillation counters. C1 [Perry, John J.; Feng, Patrick L.; Meek, Scott T.; Leong, Kirsty; Doty, F. Patrick; Allendorf, Mark D.] Sandia Natl Labs, Livermore, CA USA. RP Allendorf, MD (reprint author), Sandia Natl Labs, Mail Stop 9291,POB 969, Livermore, CA USA. EM mdallen@sandia.gov RI Perry IV, John/C-9155-2011 OI Perry IV, John/0000-0001-9393-5451 FU U. S. Dept. of Energy Office of Nonproliferation Technologies [SL10-MOF-PD05]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors would like to thank Mike L. Smith (Sandia National Laboratories, NM) for assistance with cathodoluminescence spectroscopy. This research was funded by the U. S. Dept. of Energy Office of Nonproliferation Technologies Advanced Materials Program contract # SL10-MOF-PD05. 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 41 TC 38 Z9 38 U1 8 U2 120 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 EI 1364-5501 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 20 BP 10235 EP 10248 DI 10.1039/c2jm16627e PG 14 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 934KF UT WOS:000303442300020 ER PT J AU Li, XL Meduri, P Chen, XL Qi, W Engelhard, MH Xu, W Ding, F Xiao, J Wang, W Wang, CM Zhang, JG Liu, J AF Li, Xiaolin Meduri, Praveen Chen, Xilin Qi, Wen Engelhard, Mark H. Xu, Wu Ding, Fei Xiao, Jie Wang, Wei Wang, Chongmin Zhang, Ji-Guang Liu, Jun TI Hollow core-shell structured porous Si-C nanocomposites for Li-ion battery anodes SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID LITHIUM SECONDARY BATTERIES; SILICON ANODE; RECHARGEABLE BATTERIES; CURRENT COLLECTOR; PERFORMANCE; STORAGE; CAPACITY; ELECTRODES; CARBON; COMPOSITE AB Hollow core-shell structured porous Si-C nanocomposites with void space up to tens of nanometres are designed to accommodate the volume expansion during lithiation for high-performance Li-ion battery anodes. An initial capacity of similar to 760 mA h g(-1) after formation cycles (based on the entire electrode weight) with similar to 86% capacity retention over 100 cycles is achieved at a current density of 1 A g(-1). Good rate performance is also demonstrated. C1 [Li, Xiaolin; Meduri, Praveen; Chen, Xilin; Qi, Wen; Engelhard, Mark H.; Xu, Wu; Ding, Fei; Xiao, Jie; Wang, Wei; Wang, Chongmin; Zhang, Ji-Guang; Liu, Jun] Pacific NW Natl Lab, Richland, WA 99352 USA. [Qi, Wen] Tianjin Univ, Dept Mat Sci & Engn, Tianjin 300072, Peoples R China. [Ding, Fei] Tianjin Inst Power Sources, Natl Key Lab Power Sources, Tianjin 300381, Peoples R China. RP Li, XL (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM Xiaolin.li@pnl.gov; jun.liu@pnl.gov RI Engelhard, Mark/F-1317-2010; Chen, Xilin/A-1409-2012; Wang, Wei/F-4196-2010; OI Wang, Wei/0000-0002-5453-4695; Xu, Wu/0000-0002-2685-8684; Engelhard, Mark/0000-0002-5543-0812 FU Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U. S. Department of Energy [DE-AC02-05CH11231, 18769] FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U. S. Department of Energy under contract no. DE-AC02-05CH11231, subcontract no. 18769 under the Batteries for Advanced Transportation Technologies (BATT) program. A portion of the research was performed in EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 38 TC 113 Z9 118 U1 16 U2 202 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 22 BP 11014 EP 11017 DI 10.1039/c2jm31286g PG 4 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 942QO UT WOS:000304062300010 ER PT J AU Cox, SJ Kathmann, SM Purton, JA Gillan, MJ Michaelides, A AF Cox, Stephen J. Kathmann, Shawn M. Purton, John A. Gillan, Michael J. Michaelides, Angelos TI Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID VIRTUAL METAL-SURFACE; WETTING LAYER; WATER; NUCLEATION; ADSORPTION; KAOLINITE; POTENTIALS; SIMULATION; AEROSOLS; CLOUDS AB It has long been known that ice nucleation usually proceeds heterogeneously on the surface of a foreign body. However, little is known at the microscopic level about which properties of a material determine its effectiveness at nucleating ice. This work focuses on the long standing, conceptually simple, view on the role of a good crystallographic match between bulk ice and the underlying substrate. We use grand canonical Monte Carlo to generate the first overlayer of water at the surface and find that the traditional view of heterogeneous nucleation does not adequately account for the array of structures that water may form at the surface. We find that, in order to describe the structures formed, a good match between the substrate and the nearest neighbour oxygen-oxygen distance is a better descriptor than a good match to the bulk ice lattice constant. C1 [Cox, Stephen J.; Gillan, Michael J.; Michaelides, Angelos] UCL, Thomas Young Ctr, London Ctr Nanotechnol, London WC1E 6BT, England. [Cox, Stephen J.; Michaelides, Angelos] UCL, Dept Chem, London WC1E 6BT, England. [Kathmann, Shawn M.] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA. [Purton, John A.] STFC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England. [Gillan, Michael J.] UCL, Dept Phys & Astron, London WC1E 6BT, England. RP Cox, SJ (reprint author), UCL, Thomas Young Ctr, London Ctr Nanotechnol, Mortimer St, London WC1E 6BT, England. RI Michaelides, Angelos/K-8727-2012; OI Michaelides, Angelos/0000-0002-9169-169X FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; EPSRC [EP/F067496]; Office of Science and Technology through EPSRC; U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences; ERC FX The authors are grateful to Dr Gregory Schenter for many useful discussions and Dr Peter Feibelman for his comments on the manuscript. 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. We are grateful to the London Centre for Nanotechnology and UCL Research Computing for computational resources. via our membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/F067496), this work made use of the facilities of HECToR, the UK's national high-performance computing service, which is provided by UoE HPCx Ltd. at the University of Edinburgh, Cray Inc., and NAG Ltd., and funded by the Office of Science and Technology through EPSRC's High End Computing Programme. This work was supported in part by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Program. A.M. is supported by the ERC. NR 50 TC 22 Z9 22 U1 1 U2 62 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 22 BP 7944 EP 7949 DI 10.1039/c2cp23438f PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 943EB UT WOS:000304102200006 PM 22555609 ER PT J AU Zhou, J Zhou, J Camillone, N White, MG AF Zhou, Jing Zhou, Jia Camillone, Nicholas, III White, Michael G. TI Electronic charging of non-metallic clusters: size-selected MoxSy clusters supported on an ultrathin alumina film on NiAl(110) SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID LOCAL WORK FUNCTION; THIN-FILMS; FORCE MICROSCOPY; OXIDE-FILM; ADSORPTION; CATALYSTS; SURFACE; PARTICLES; TUNGSTEN; AU(111) AB Two photon photoemission was used to investigate the interfacial charge transfer for size-selected MoxSy (x/y: 2/6, 4/6, 6/8, 7/10) clusters deposited on an ultrathin alumina film prepared on a NiAl(110) surface. The local work function of the surface increases with increasing cluster coverage, which is unexpected for charge transfer resulting from the formation of Mo-O bonds between the clusters and the alumina surface. By analogy with Au atoms and clusters on metal-supported ultrathin oxide films, we invoke electron tunneling from the NiAl substrate to explain the charge transfer to the MoxSy clusters. Electron tunneling is favored by the large electron affinities of the MoxSy clusters and the relatively low work function induced by the presence of the alumina film. The interfacial dipole moments derived from coverage-dependent measurements are cluster dependent and reflect differences in MoxSy cluster structure and surface bonding. These results extend previous observations of electronic charging to non-metallic clusters, specifically, metal sulfides, and suggest a novel way to modify the electronic structure and reactivity of nanocatalysts for heterogeneous chemistry. C1 [Zhou, Jing; White, Michael G.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Zhou, Jia; Camillone, Nicholas, III; White, Michael G.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Zhou, J (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. FU U.S. Department of Energy (Division of Chemical Sciences) [DE-AC02-98CH10086] FX The experiments were carried out in the Chemistry Department at Brookhaven National Laboratory under Contract No. DE-AC02-98CH10086 with the U.S. Department of Energy (Division of Chemical Sciences). NR 47 TC 15 Z9 15 U1 0 U2 47 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 22 BP 8105 EP 8110 DI 10.1039/c2cp40921f PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 943EB UT WOS:000304102200026 PM 22534692 ER PT J AU Bhakta, RK Maharrey, S Stavila, V Highley, A Alam, T Majzoub, E Allendorf, M AF Bhakta, Raghunandan K. Maharrey, Sean Stavila, Vitalie Highley, Aaron Alam, Todd Majzoub, Eric Allendorf, Mark TI Thermodynamics and kinetics of NaAlH4 nanocluster decomposition SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID HYDROGEN STORAGE MATERIALS; SODIUM ALANATE NANOPARTICLES; METAL-ORGANIC FRAMEWORKS; NANOPOROUS CARBON; ALUMINUM HYDRIDES; RELEASE; INFILTRATION; CONFINEMENT; CATALYSTS; AMMONIA AB Reactive nanoparticles are of great interest for applications ranging from catalysis to energy storage. However, efforts to relate cluster size to thermodynamic stability and chemical reactivity are hampered by broad pore size distributions and poorly characterized chemical environments in many microporous templates. Metal hydrides are an important example of this problem. Theoretical calculations suggest that reducing their critical dimension to the nanoscale can in some cases considerably destabilize these materials and there is clear experimental evidence for accelerated kinetics, making hydrogen storage applications more attractive in some cases. However, quantitative measurements establishing the influence of size on thermodynamics are lacking, primarily because carbon aerogels often used as supports provide inadequate control over size and pore chemistry. Here, we employ the nanoporous metal-organic framework (MOF) Cu-BTC (also known as HKUST-1) as a template to synthesize and confine the complex hydride NaAlH4. The well-defined crystalline structure and monodisperse pore dimensions of this MOF allow detailed, quantitative probing of the thermodynamics and kinetics of H-2 desorption from 1-nm NaAlH4 clusters (NaAlH4@Cu-BTC) without the ambiguity associated with amorphous templates. Hydrogen evolution rates were measured as a function of time and temperature using the Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry method, in which sample mass changes are correlated with a complete analysis of evolved gases. NaAlH4@Cu-BTC undergoes a single-step dehydrogenation reaction in which the Na3AlH6 intermediate formed during decomposition of the bulk hydride is not observed. Comparison of the thermodynamically controlled quasi-equilibrium reaction pathways in the bulk and nanoscale materials shows that the nanoclusters are slightly stabilized by confinement, having an H-2 desorption enthalpy that is 7 kJ (mol H-2)(-1) higher than the bulk material. In addition, the activation energy for desorption is only 53 kJ (mol H-2)(-1), more than 60 kJ (mol H-2)(-1) lower than the bulk. When combined with first-principles calculations of cluster thermodynamics, these data suggest that although interactions with the pore walls play a role in stabilizing these particles, size exerts the greater influence on the thermodynamics and reaction rates. C1 [Bhakta, Raghunandan K.; Allendorf, Mark] Sandia Natl Labs, Energy Nanomat Dept, Livermore, CA 94551 USA. [Maharrey, Sean; Stavila, Vitalie; Highley, Aaron] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Alam, Todd] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Majzoub, Eric] Univ Missouri, Dept Phys, St Louis, MO 63130 USA. RP Allendorf, M (reprint author), Sandia Natl Labs, Energy Nanomat Dept, Livermore, CA 94551 USA. EM mdallen@sandia.gov RI Stavila, Vitalie/B-6464-2008 OI Stavila, Vitalie/0000-0003-0981-0432 FU US DOE; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was funded by the US DOE Hydrogen, Fuel Cells, and Infrastructure Technologies Program. 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 49 TC 17 Z9 17 U1 9 U2 58 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 22 BP 8160 EP 8169 DI 10.1039/c2cp40196g PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 943EB UT WOS:000304102200032 PM 22569707 ER PT J AU Enokizono, A AF Enokizono, Akitomo TI Systematic Measurements of HBT Radii in Relativistic Heavy-Ion Collisions SO PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT LA English DT Article; Proceedings Paper CT 41st International Symposium on Multiparticle Dynamics (ISMD) CY SEP 26-30, 2011 CL Miyajima, JAPAN SP Hiroshima Univ, Riken-Nishina Ctr, High Energy Accelerator Res Org (KEK), Inoue Fdn Sci, Minist Educ, Culture, Sports, Sci & Technol (MEXT) ID INTERFEROMETRY AB Recent measurements of Hunbury Brown-Twiss (HBT) effect for charged pions and kaons by PHENIX and STAR at RHIC are reported. 3-dimensional HBT radii are extensively measured as functions of collision centrality, particle multiplicity, reaction plane and pair momentum for different collision energies and systems, and systematically compared to understand properties of the space-time evolution of source created in the relativistic heavy-ion collisions. C1 Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Enokizono, A (reprint author), Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. NR 11 TC 0 Z9 0 U1 0 U2 0 PU PROGRESS THEORETICAL PHYSICS PUBLICATION OFFICE PI KYOTO PA C/O KYOTO UNIV, YUKAWA HALL, KYOTO, 606-8502, JAPAN SN 0375-9687 J9 PROG THEOR PHYS SUPP JI Prog. Theor. Phys. Suppl. PY 2012 IS 193 BP 141 EP 144 PG 4 WC Physics, Multidisciplinary SC Physics GA 941FL UT WOS:000303949000028 ER PT J AU Masui, H AF Masui, Hiroshi TI Recent Flow Measurements at RHIC SO PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT LA English DT Article; Proceedings Paper CT 41st International Symposium on Multiparticle Dynamics (ISMD) CY SEP 26-30, 2011 CL Miyajima, JAPAN SP Hiroshima Univ, Riken-Nishina Ctr, High Energy Accelerator Res Org (KEK), Inoue Fdn Sci, Minist Educ, Culture, Sports, Sci & Technol (MEXT) AB Collective flow has been played major role to understand the properties of the medium in the early stage of ultra-relativistic heavy ion collisions at RHIC. This contribution reviews recent measurements of elliptic flow v(2) and triangular flow v(3) from both STAR and PHENIX experiments at RHIC. C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Masui, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS70R304, Berkeley, CA 94720 USA. NR 13 TC 0 Z9 0 U1 0 U2 2 PU PROGRESS THEORETICAL PHYSICS PUBLICATION OFFICE PI KYOTO PA C/O KYOTO UNIV, YUKAWA HALL, KYOTO, 606-8502, JAPAN SN 0375-9687 J9 PROG THEOR PHYS SUPP JI Prog. Theor. Phys. Suppl. PY 2012 IS 193 BP 149 EP 152 PG 4 GA 941FL UT WOS:000303949000030 ER PT J AU Mocsy, A AF Mocsy, Agnes TI Viscosity versus Causality SO PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT LA English DT Article; Proceedings Paper CT 41st International Symposium on Multiparticle Dynamics (ISMD) CY SEP 26-30, 2011 CL Miyajima, JAPAN SP Hiroshima Univ, Riken-Nishina Ctr, High Energy Accelerator Res Org (KEK), Inoue Fdn Sci, Minist Educ, Culture, Sports, Sci & Technol (MEXT) AB The role of the acoustic horizon and viscous-type effects on the power spectrum of heavy-ion collisions is discussed. We suggest an explanation for the suppression of lower harmonics in the intermediate p(t) power spectrum. C1 [Mocsy, Agnes] Pratt Inst, Dept Math & Sci, Brooklyn, NY 11205 USA. [Mocsy, Agnes] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Mocsy, A (reprint author), Pratt Inst, Dept Math & Sci, Brooklyn, NY 11205 USA. NR 8 TC 0 Z9 0 U1 0 U2 1 PU PROGRESS THEORETICAL PHYSICS PUBLICATION OFFICE PI KYOTO PA C/O KYOTO UNIV, YUKAWA HALL, KYOTO, 606-8502, JAPAN SN 0375-9687 J9 PROG THEOR PHYS SUPP JI Prog. Theor. Phys. Suppl. PY 2012 IS 193 BP 331 EP 334 PG 4 GA 941FL UT WOS:000303949000069 ER PT J AU Dumitru, A AF Dumitru, Adrian TI Phenomenology of High Gluon Density QCD and Heavy-Ion Physics at ISMD 2011: x Smaller than Ever! SO PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT LA English DT Article; Proceedings Paper CT 41st International Symposium on Multiparticle Dynamics (ISMD) CY SEP 26-30, 2011 CL Miyajima, JAPAN SP Hiroshima Univ, Riken-Nishina Ctr, High Energy Accelerator Res Org (KEK), Inoue Fdn Sci, Minist Educ, Culture, Sports, Sci & Technol (MEXT) ID COLOR GLASS CONDENSATE; LARGE NUCLEI AB I provide a brief summary of the theory presentations at ISMD 2011 related to the phenomenology of small-x QCD evolution and its application to particle production and fluctuations in high-energy hadron and heavy-ion collisions. I also mention some challenges for quantitative phenomenology which emerged from the LHC, such as understanding the long-range "ridge" in high-multiplicity p + p collisions, the transverse momentum distributions in p + p at semi-hard p perpendicular to, and the origin and scale of density fluctuations in the initial state of heavy-ion collisions. C1 [Dumitru, Adrian] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Dumitru, Adrian] CUNY, Baruch Coll, Dept Nat Sci, New York, NY 10010 USA. RP Dumitru, A (reprint author), Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. EM Adrian.Dumitru@baruch.cuny.edu NR 41 TC 0 Z9 0 U1 0 U2 1 PU PROGRESS THEORETICAL PHYSICS PUBLICATION OFFICE PI KYOTO PA C/O KYOTO UNIV, YUKAWA HALL, KYOTO, 606-8502, JAPAN SN 0375-9687 J9 PROG THEOR PHYS SUPP JI Prog. Theor. Phys. Suppl. PY 2012 IS 193 BP 348 EP 357 PG 10 GA 941FL UT WOS:000303949000072 ER PT J AU Cheng, SF Aggarwal, A Stevens, MJ AF Cheng, Shengfeng Aggarwal, Ankush Stevens, Mark J. TI Self-assembly of artificial microtubules SO SOFT MATTER LA English DT Article ID BACTERIAL SURFACE-LAYERS; NANOTUBE ARCHITECTURES; DYNAMIC INSTABILITY; MONTE-CARLO; S-LAYER; MODEL; NUCLEATION; LATTICE; TUBES; POLYMERIZATION AB Understanding the complex self-assembly of biomacromolecules is a major outstanding question. Microtubules are one example of a biopolymer that possesses characteristics quite distinct from standard synthetic polymers that are derived from its hierarchical structure. In order to understand how to design and build artificial polymers that possess features similar to those of microtubules, we have initially studied the self-assembly of model monomers into a tubule geometry. Our model monomer has a wedge shape with lateral and vertical binding sites that are designed to form tubules. We used molecular dynamics simulations to study the assembly process for a range of binding site interaction strengths. In addition to determining the optimal regime for obtaining tubules, we have calculated a diagram of the structures that form over a wide range of interaction strengths. Unexpectedly, we find that the helical tubules form, even though the monomer geometry is designed for nonhelical tubules. We present the detailed dynamics of the tubule self-assembly process and show that the interaction strengths must be in a limited range to allow rearrangement within clusters. We extended previous theoretical methods to treat our system and to calculate the boundaries between different structures in the diagram. C1 [Cheng, Shengfeng; Stevens, Mark J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Aggarwal, Ankush] Univ Calif Los Angeles, Dept Mech & Aerosp Engn, Los Angeles, CA 90095 USA. RP Cheng, SF (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM sncheng@sandia.gov OI Cheng, Shengfeng/0000-0002-6066-2968; Aggarwal, Ankush/0000-0002-1755-8807 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC0203010] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award KC0203010. NR 54 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 1744-683X J9 SOFT MATTER JI Soft Matter PY 2012 VL 8 IS 20 BP 5666 EP 5678 DI 10.1039/c2sm25068c PG 13 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA 941WN UT WOS:000303998700031 ER PT J AU Bohinc, K Grime, JMA Lue, L AF Bohinc, Klemen Grime, John M. A. Lue, Leo TI The interactions between charged colloids with rod-like counterions SO SOFT MATTER LA English DT Article ID DNA; IONS; FORCES; SURFACTANTS; MACROIONS; WEAK AB We examine the force between two equally charged surfaces that is mediated by rod-like counterions of varying length and valency. The analysis is based on an extension of a previously developed approximate field theory which is accurate from the weak to the strong electrostatic coupling regimes. This theory is found to agree well with Monte Carlo simulation results for the counterion density distribution in the system. We map out the values of the plate separations and surface charge densities where the force between the plates is attractive. For sufficiently high surface charge densities and sufficiently large counterion lengths, there are two distinct regions of attraction between the surfaces: one at separations of about the counterion length that is associated with the "bridging'' of the two surfaces by the counterions and another at lower separations that is due to correlations between the counterions. As the length of the rod-like counterions decreases, the "bridging'' region moves to lower plate separations until the two attractive regions merge together and approach the point charge limit. C1 [Lue, Leo] Univ Strathclyde, Dept Chem & Proc Engn, Glasgow G1 1XJ, Lanark, Scotland. [Bohinc, Klemen] Univ Ljubljana, Fac Hlth Sci, SI-1000 Ljubljana, Slovenia. [Grime, John M. A.] Univ Chicago, Dept Chem, Searle Chem Lab, Chicago, IL 60637 USA. [Grime, John M. A.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Lue, L (reprint author), Univ Strathclyde, Dept Chem & Proc Engn, James Weir Bldg,75 Montrose St, Glasgow G1 1XJ, Lanark, Scotland. EM leo.lue@strath.ac.uk RI Lue, Leo/E-7846-2011 OI Lue, Leo/0000-0002-4826-5337 NR 30 TC 25 Z9 25 U1 0 U2 9 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X J9 SOFT MATTER JI Soft Matter PY 2012 VL 8 IS 20 BP 5679 EP 5686 DI 10.1039/c2sm07463j PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA 941WN UT WOS:000303998700032 ER PT J AU Alivisatos, AP Lieber, CM AF Alivisatos, A. Paul Lieber, Charles M. TI Wolf Prize in Chemistry for A. Paul Alivisatos and Charles M. Lieber SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT News Item C1 [Alivisatos, A. Paul] Univ Calif Berkeley, AT&T Bell Labs, Berkeley, CA 94720 USA. [Lieber, Charles M.] CALTECH, Pasadena, CA 91125 USA. [Lieber, Charles M.] Columbia Univ, New York, NY 10027 USA. RP Alivisatos, AP (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA USA. NR 11 TC 0 Z9 0 U1 1 U2 30 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 20 BP 4779 EP 4779 DI 10.1002/anie.201202491 PG 1 WC Chemistry, Multidisciplinary SC Chemistry GA 940XA UT WOS:000303925200001 ER PT J AU Shyam, B Chapman, KW Balasubramanian, M Klingler, RJ Srajer, G Chupas, PJ AF Shyam, Badri Chapman, Karena W. Balasubramanian, Mahalingam Klingler, Robert J. Srajer, George Chupas, Peter J. TI Structural and Mechanistic Revelations on an Iron Conversion Reaction from Pair Distribution Function Analysis SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE electrochemistry; energy conversion; iron; nanoparticles; pair distribution function (PDF) ID LITHIUM STORAGE PROPERTIES; ION BATTERIES; ELECTRODE MATERIALS; CATHODE MATERIALS; PARTICLE-SIZE; ALPHA-FE2O3; INTERCALATION; FLUORIDE; LITHIATION; INSERTION C1 [Shyam, Badri; Chapman, Karena W.; Balasubramanian, Mahalingam; Klingler, Robert J.; Srajer, George; Chupas, Peter J.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. RP Chapman, KW (reprint author), Argonne Natl Lab, Xray Sci Div, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. EM chapmank@aps.anl.gov RI Chapman, Karena/G-5424-2012 FU U.S. DOE [DE-AC02-06CH11357, DE-SC0001294]; Argonne; Northeastern Center for Chemical Energy Storage FX Work done at Argonne and use of the Advanced Photon Source (APS), an Office of Science User Facility operated for the U. S. DOE Office of Science by Argonne National Laboratory, were supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. The electrochemistry laboratory maintained by the Structural Science group at the APS is jointly supported by Argonne and the Northeastern Center for Chemical Energy Storage, an Energy Frontier Research Center funded by the U.S. DOE under award No. DE-SC0001294. We acknowledge discussions with K. Wiaderek, S. Pol, O. Borkiewicz, R. Winans, K. Nemeth, S. Heald, and G. Sandi-Tapia. NR 38 TC 17 Z9 17 U1 2 U2 61 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 20 BP 4852 EP 4855 DI 10.1002/anie.201200244 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 940XA UT WOS:000303925200011 PM 22492683 ER PT J AU Kuvychko, IV Spisak, SN Chen, YS Popov, AA Petrukhina, MA Strauss, SH Boltalina, OV AF Kuvychko, Igor V. Spisak, Sarah N. Chen, Yu-Sheng Popov, Alexey A. Petrukhina, Marina A. Strauss, Steven H. Boltalina, Olga V. TI A Buckybowl with a Lot of Potential: C5-C20H5(CF3)5 SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE corannulene; density functional calculations; electrochemistry; fluorinated compounds; X-ray diffraction ID GEODESIC POLYARENES; CORANNULENE; DERIVATIVES; RAY; DFT C1 [Popov, Alexey A.] Leibniz Inst Solid State & Mat Res, Dept Electrochem & Conducting Polymers, D-01069 Dresden, Germany. [Spisak, Sarah N.; Petrukhina, Marina A.] SUNY Albany, Dept Chem, Albany, NY 12222 USA. [Chen, Yu-Sheng] Univ Chicago, ChemMatCARS Ctr Adv Radiat Sources, Adv Photon Source, Chicago, IL 60637 USA. [Kuvychko, Igor V.; Strauss, Steven H.; Boltalina, Olga V.] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. RP Popov, AA (reprint author), Leibniz Inst Solid State & Mat Res, Dept Electrochem & Conducting Polymers, D-01069 Dresden, Germany. EM mpetrukhina@albany.edu; steven.strauss@colostate.edu; olga.boltalina@colostate.edu RI Popov, Alexey/A-9937-2011 OI Popov, Alexey/0000-0002-7596-0378 FU U.S. NSF [CHE-1012468, CHE-0546945]; NSF/DOE [NSF/CHE-0822838]; U.S. DOE, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX We thank the U.S. NSF (CHE-1012468 (OVB/SHS) and CHE-0546945 (M. A. P.)) for financial support and Prof. L. Dunsch for his continuing support. ChemMatCARS Sector15 is principally supported by the NSF/DOE (NSF/CHE-0822838). Use of the APS was supported by the U.S. DOE, Office of Science, Office of Basic Energy Sciences under contract DE-AC02-06CH11357. NR 24 TC 36 Z9 36 U1 0 U2 34 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 20 BP 4939 EP 4942 DI 10.1002/anie.201200178 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 940XA UT WOS:000303925200031 PM 22492671 ER PT J AU Chua, YS Li, W Shaw, WJ Wu, GT Autrey, T Xiong, ZT Wong, MW Chen, P AF Chua, Yong Shen Li, Wen Shaw, Wendy J. Wu, Guotao Autrey, Tom Xiong, Zhitao Wong, Ming Wah Chen, Ping TI Mechanistic Investigation on the Formation and Dehydrogenation of Calcium Amidoborane Ammoniate SO CHEMSUSCHEM LA English DT Article DE ab initio calculations; boranes; dehydrogenation; isotopic labeling; reaction mechanisms ID HYDROGEN STORAGE MATERIAL; METAL AMIDOBORANES; LITHIUM HYDRIDE; RELEASE; AMIDOTRIHYDROBORATE; ALKALI; ENERGY AB Possessing high H2 capacities and interesting dehydrogenation behavior, metal amidoborane ammoniates were prepared by reacting Ca(NH2)2, MgNH, and LiNH2 with ammonia borane to form Ca(NH2BH3)(2).2?NH3, Mg(NH2BH3)(2).NH3, and Li(NH2BH3)(2).NH3 (LiAB.NH3). Insight into the mechanisms of amidoborane ammoniate formation and dehydrogenation was obtained by using isotopic labeling techniques. Selective 15N and 2H labeling showed that the formation of the ammoniate occurs via the transfer of one H(N) from ammonia borane to the [NH2]- unit in Ca(NH2)2 giving rise to NH3 and [NH2BH3]-. Supported by theoretical calculations, it is suggested that the improved dehydrogenation properties of metal amidoborane ammoniates compared to metal amidoboranes are a result of the participation of a strong dihydrogen bond between the NH3 molecule and [NH2BH3]-. Our study elucidates the reaction pathway involved in the synthesis and dehydrogenation of Ca(NH2BH3)(2).2?NH3, and clarifies our understanding of the role of NH3, that is, it is not only involved in stabilizing the structure, but also in improving the dehydrogenation properties of metal amidoboranes. C1 [Chua, Yong Shen; Wu, Guotao; Xiong, Zhitao; Chen, Ping] Dalian Inst Chem Phys, Dalian 116023, Peoples R China. [Chua, Yong Shen; Wong, Ming Wah] Natl Univ Singapore, Dept Chem, Singapore 117542, Singapore. [Li, Wen] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore. [Shaw, Wendy J.; Autrey, Tom] Pacific NW Natl Lab, Richland, WA 99354 USA. RP Chua, YS (reprint author), Dalian Inst Chem Phys, 457 Zhongshan Rd, Dalian 116023, Peoples R China. EM wgt@dicp.ac.cn; xzt@dicp.ac.cn RI Chua, Yong Shen/J-3551-2016; OI Yang, Shuman/0000-0002-9638-0890; Chua, Yong Shen/0000-0002-9207-5776 FU 973 project [2010CB631304]; CAS [KGCX2-YW-806, KJCX2-YW-H21]; National Natural Science Foundation of China [20971120, 10979051, 20973162]; National University of Singapore; US Department of Energy (DOE), Office of Basic Energy Sciences; DOE Office of Biological and Environmental Research FX The authors acknowledge financial support from the 973 project (2010CB631304), the Hundred Talents Project and Knowledge Innovation Project of CAS (KGCX2-YW-806 & KJCX2-YW-H21), the National Natural Science Foundation of China (20971120, 10979051, and 20973162), and a scholarship from the National University of Singapore. T. A. and W.J.S. acknowledge support from the US Department of Energy (DOE), Office of Basic Energy Sciences. NMR measurements were performed at EMSL, a national scientific user facility sponsored by the DOE Office of Biological and Environmental Research located at the Pacific Northwest National Laboratory (PNNL). NR 23 TC 7 Z9 8 U1 0 U2 20 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1864-5631 EI 1864-564X J9 CHEMSUSCHEM JI ChemSusChem PY 2012 VL 5 IS 5 SI SI BP 927 EP 931 DI 10.1002/cssc.201100523 PG 5 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA 939XS UT WOS:000303854800016 PM 22290865 ER PT J AU Zelezny, V Soukiassian, A Xi, XX Schlom, DG Hlinka, J Kadlec, C Nakhmanson, SM AF Zelezny, V. Soukiassian, A. Xi, X. X. Schlom, D. G. Hlinka, J. Kadlec, C. Nakhmanson, S. M. TI Infrared Spectroscopy of Nanoscopic Epitaxial BaTiO3/SrTiO3 Superlattices SO INTEGRATED FERROELECTRICS LA English DT Article; Proceedings Paper CT Conference of Information-Society-Innovation-Fund (ISIF) CY 2011 CL Cambridge, ENGLAND SP Informat Soc Innovat Fund DE Infrared spectroscopy; Ferroelectric superlattice ID FERROELECTRICITY C1 [Zelezny, V.; Hlinka, J.; Kadlec, C.] Acad Sci Czech Republic, Inst Phys, Prague 18221 8, Czech Republic. [Soukiassian, A.; Schlom, D. G.] Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA. [Xi, X. X.] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Nakhmanson, S. M.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Zelezny, V (reprint author), Acad Sci Czech Republic, Inst Phys, Na Slovance 2, Prague 18221 8, Czech Republic. EM zelezny@fzu.cz RI Kadlec, Christelle/G-7947-2014; Schlom, Darrell/J-2412-2013; Nakhmanson, Serge/A-6329-2014; Hlinka, Jiri/G-5985-2014; Zelezny, Vladimir/G-7420-2014 OI Kadlec, Christelle/0000-0003-2820-4462; Schlom, Darrell/0000-0003-2493-6113; Hlinka, Jiri/0000-0002-9293-4462; Zelezny, Vladimir/0000-0003-0991-2025 FU Grant Agency of the Czech Republic [P204/11/1011]; Ministry of Education of the Czech Republic [ME08109] FX This work was partially supported by the Grant Agency of the Czech Republic under Contract No. P204/11/1011 and by the Ministry of Education of the Czech Republic under Contract ME08109. NR 6 TC 0 Z9 0 U1 3 U2 22 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1058-4587 EI 1607-8489 J9 INTEGR FERROELECTR JI Integr. Ferroelectr. PY 2012 VL 134 BP 146 EP 148 DI 10.1080/10584587.2012.677590 PG 3 WC Engineering, Electrical & Electronic; Physics, Applied; Physics, Condensed Matter SC Engineering; Physics GA 936DD UT WOS:000303570200020 ER PT J AU Jacobs, BC Weiler, CN Maranchi, JP Sprouse, CR Lucarelli, DG Rayburn, BG AF Jacobs, Bryan C. Weiler, Chad N. Maranchi, Jeffrey P. Sprouse, Chad R. Lucarelli, Dennis G. Rayburn, Brian G. TI All-Optical Computing Using the Zeno Effect SO JOHNS HOPKINS APL TECHNICAL DIGEST LA English DT Article AB All-optical switching and logic elements could be at the forefront of next-generation computing and telecommunications systems, but only if a few key issues with the technology can be resolved. We have developed an approach based on the Zeno effect that could overcome two of the biggest challenges with this technology: the need for intense optical fields and excessive power dissipation. A key feature of our approach is the somewhat counterintuitive use of optical absorption to implement an ultra-low-loss switch. In this article, we summarize the fundamental principles of our approach and present promising theoretical results detailing the potential performance of these devices. We also describe our experimental approach to demonstrating this technology, which includes a diverse combination of microdevice development and spectroscopy experiments in atomic vapors. C1 [Sprouse, Chad R.] Johns Hopkins Univ, Appl Phys Lab, REDD, Computat & Expt Phys Grp, Laurel, MD 20703 USA. [Weiler, Chad N.] Johns Hopkins Univ, Appl Phys Lab, Asymmetr Operat Dept, Image Exploitat Grp, Laurel, MD 20703 USA. [Lucarelli, Dennis G.] Johns Hopkins Univ, Appl Phys Lab, REDD, Informat Sci Grp, Laurel, MD 20703 USA. [Rayburn, Brian G.] Oak Ridge Inst Sci & Educ, ZEST Team, Oak Ridge, TN USA. EM bryan.jacobs@jhuapl.edu NR 16 TC 0 Z9 0 U1 0 U2 2 PU JOHNS HOPKINS UNIV PI LAUREL PA APPLIED PHYSICS LABORATORY ATTN: TECHNICAL DIGEST JOHN HOPKINS RD, BLDG 1W-131, LAUREL, MD 20723-6099 USA SN 0270-5214 EI 1930-0530 J9 J HOPKINS APL TECH D JI Johns Hopkins APL Tech. Dig. PY 2012 VL 30 IS 4 BP 346 EP 360 PG 15 WC Engineering, Multidisciplinary SC Engineering GA 938JM UT WOS:000303729800008 ER PT J AU Taylor-McCabe, KJ Shou, YL Hong-Geller, E AF Taylor-McCabe, Kirsten J. Shou, Yulin Hong-Geller, Elizabeth TI Effects of Bacillus anthracis hydrophobicity and induction of host cell death on sample collection from environmental surfaces SO JOURNAL OF GENERAL AND APPLIED MICROBIOLOGY LA English DT Article DE Bacillus anthracis; bioforensics; cell hydrophobicity; host cell viability; non-porous surfaces; soil ID REAL-TIME PCR; MICROBIAL FORENSICS; ADHESION; CHARGE; VIRULENCE; SYSTEM; BSLA AB The objective of this study is to determine whether DNA signature recovery of Bacillus anthracis strains from different environmental substrates correlates with pathogen cell surface hydrophobicity and induction of host cell death. We compared recovery of DNA signatures from a panel of B. anthracis strains collected from two environmental substrates, non-porous surfaces and soil, using real-time qPCR. We further assessed both cell surface hydrophobicity of the B. anthracis strains by contact angle measurements and host cell viability in response to B. anthracis infection in a mouse macrophage cell model system. Our studies demonstrated correlation between reduced B. anthracis sample recovery from environmental substrates and increased cell surface hydrophobicity. Surprisingly, the most hydrophilic strain, K4596, which exhibited the highest level of recovery from the environmental surfaces, induced the highest level of host cell cytotoxicity compared to more hydrophobic B. anthracis strains in the panel. Our results suggest that cell surface hydrophobicity may play a leading role in mediating pathogen adherence to environmental surfaces. These findings can contribute to the optimization of pathogen detection efforts by understanding how bacterial parameters such as hydrophobicity and induction of host cell death affect bacterial adherence to environmental surfaces. C1 [Taylor-McCabe, Kirsten J.; Shou, Yulin; Hong-Geller, Elizabeth] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. RP Hong-Geller, E (reprint author), Los Alamos Natl Lab, Biosci Div, POB 1663, Los Alamos, NM 87545 USA. EM ehong@lanl.gov FU Department of Homeland Security, Science and Technology Directorate FX We acknowledge Thomas Yoshida for technical assistance with microscopy of B. anthracis spore preparations. This work was supported by the Department of Homeland Security, Science and Technology Directorate. All authors state that there are no conflicts of interest. NR 20 TC 1 Z9 1 U1 0 U2 2 PU MICROBIOL RES FOUNDATION PI TOKYO PA JAPAN ACAD SOC CENTER BLDG 4-16 YAYOI 2-CHOME, TOKYO, 113-0032, JAPAN SN 0022-1260 EI 1349-8037 J9 J GEN APPL MICROBIOL JI J. Gen. Appl. Microbiol. PY 2012 VL 58 IS 2 BP 113 EP 119 PG 7 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 940YJ UT WOS:000303928700005 PM 22688242 ER PT J AU Pan, WX Tartakovsky, AM Monaghan, JJ AF Pan, Wenxiao Tartakovsky, Alexandre M. Monaghan, Joe J. TI A smoothed-particle hydrodynamics model for ice-sheet and ice-shelf dynamics SO JOURNAL OF GLACIOLOGY LA English DT Article ID FREE-SURFACE; SIMULATION; FLOWS; SPH AB Mathematical modeling of ice sheets is complicated by the nonlinearity of the governing equations and boundary conditions. Standard grid-based methods require complex front-tracking techniques and have a limited capability to handle large material deformations and abrupt changes in bottom topography. Consequently, numerical methods are usually restricted to shallow ice-sheet and ice-shelf approximations. We propose a new smoothed-particle hydrodynamics (SPH) model for coupled ice-sheet and ice-shelf dynamics. SPH, a fully Lagrangian particle method, is highly scalable and its Lagrangian nature and meshless discretization are well suited to the simulation of free surface flows, large material deformation and material fragmentation. In this paper, we use the SPH model to study ice-sheet/ice-shelf behavior, and the dynamics of the grounding line. The steady-state position of the grounding line obtained from SPH simulations is in good agreement with laboratory observations for a wide range of simulated bedrock slopes and density ratios, similar to those of ice and sea water. The numerical accuracy of the SPH algorithm is verified by simulating the plane-shear flow of two immiscible fluids and the propagation of a highly viscous blob of fluid along a horizontal surface. In the experiment, the ice was represented with a viscous Newtonian fluid. For consistency, in the described SPH model the ice is also modeled as a viscous Newtonian fluid. Typically, ice sheets are modeled as a non-Newtonian fluid, accounting for the changes in the mechanical properties of the ice. Implementation of a non-Newtonian rheology in the SPH model is the subject of our ongoing research. C1 [Pan, Wenxiao; Tartakovsky, Alexandre M.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Monaghan, Joe J.] Monash Univ, Sch Math Sci, Clayton, Vic 3800, Australia. RP Pan, WX (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM alexandre.tartakovsky@pnnl.gov FU Office of Science, US Department of Energy; US Department of Energy [DE-AC06-76RL01830] FX This research was supported by the Scientific Discovery through Advanced Computing Program of the Office of Science, US Department of Energy. The Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy under contract DE-AC06-76RL01830. NR 29 TC 4 Z9 4 U1 0 U2 11 PU INT GLACIOL SOC PI CAMBRIDGE PA LENSFIELD RD, CAMBRIDGE CB2 1ER, ENGLAND SN 0022-1430 J9 J GLACIOL JI J. Glaciol. PY 2012 VL 58 IS 208 BP 216 EP 222 DI 10.3189/2012JoG11J084 PG 7 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA 939BW UT WOS:000303782900002 ER PT J AU Ye, XH Zhang, CM Zhang, YHP AF Ye, Xinhao Zhang, Chenming Zhang, Y. -H. Percival TI Engineering a large protein by combined rational and random approaches: stabilizing the Clostridium thermocellum cellobiose phosphorylase SO MOLECULAR BIOSYSTEMS LA English DT Article ID DIRECTED EVOLUTION; RANDOM MUTAGENESIS; THERMAL-STABILITY; 3-ISOPROPYLMALATE DEHYDROGENASE; BACILLUS-SUBTILIS; ESCHERICHIA-COLI; THERMOSTABILITY; ENZYMES; SEQUENCE; DESIGN AB The Clostridium thermocellum cellobiose phosphorylase (CtCBP) is a large protein consisting of 812 amino acids and has great potential in the production of sugar phosphates, novel glycosides, and biofuels. It is relatively stable at 50 degrees C, but is rapidly inactivated at 70 degrees C. To stabilize CtCBP at elevated temperatures, two protein-engineering approaches were applied, i.e. site-directed mutagenesis based on structure-guided homology analysis and random mutagenesis at various mutation rates. The former chose substitutions by comparison of the protein sequences of CBP homologs, utilized structural information to identify key amino acid residues responsible for enhanced stability, and then created a few variants accurately. The latter constructed large libraries of random mutants at different mutagenesis frequencies. A novel combinational selection/screening strategy was employed to quickly isolate thermostability-enhanced and active variants. Several stability-enhanced mutants were obtained by both methods. Manually combining the stabilizing mutations identified from both rational and random approaches led to the best mutant (CM3) with the halftime of inactivation at 70 degrees C extended from 8.3 to 24.6 min. The temperature optimum of CM3 was increased from 60 to 80 degrees C. These results suggested that a combination of rational design and random mutagenesis could have a solid basis for engineering large proteins. C1 [Ye, Xinhao; Zhang, Chenming; Zhang, Y. -H. Percival] Virginia Tech, Dept Biol Syst Engn, Blacksburg, VA 24061 USA. [Zhang, Y. -H. Percival] Virginia Tech, ICTAS, Blacksburg, VA 24061 USA. [Zhang, Y. -H. Percival] US DOE, Bioenergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Ye, XH (reprint author), Virginia Tech, Dept Biol Syst Engn, Blacksburg, VA 24061 USA. EM xhye@vt.edu; ypzhang@vt.edu RI Ye, Xinhao/J-7591-2013 FU Biological Systems Engineering Department of Virginia Tech; Air Force Office of Scientific Research [FA9550-08-1-0145]; USDA Biodesign and Bioprocess Center; DOE BESC FX This work was not possible without support from the Biological Systems Engineering Department of Virginia Tech, the Air Force Office of Scientific Research (FA9550-08-1-0145), the USDA Biodesign and Bioprocess Center, and DOE BESC to YPZ. The authors appreciated the constructive suggestions from the editor and the reviewers. NR 73 TC 14 Z9 14 U1 1 U2 22 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1742-206X J9 MOL BIOSYST JI Mol. Biosyst. PY 2012 VL 8 IS 6 BP 1815 EP 1823 DI 10.1039/c2mb05492b PG 9 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 939AR UT WOS:000303776200024 PM 22511238 ER PT J AU Liu, YY Vasudevan, RK Pan, K Xie, SH Liang, WI Kumar, A Jesse, S Chen, YC Chu, YH Nagarajan, V Kalinin, SV Li, JY AF Liu, Y. Y. Vasudevan, R. K. Pan, K. Xie, S. H. Liang, W-I Kumar, A. Jesse, S. Chen, Y-C Chu, Y-H Nagarajan, V. Kalinin, S. V. Li, J. Y. TI Controlling magnetoelectric coupling by nanoscale phase transformation in strain engineered bismuth ferrite SO NANOSCALE LA English DT Article ID FERROELECTRIC THIN-FILMS; ROOM-TEMPERATURE; FORCE MICROSCOPY; BIFEO3; FIELD; HETEROSTRUCTURES; MAGNETIZATION; MULTIFERROICS; NANOFIBERS; BOUNDARY AB The magnetoelectric coupling in multiferroic materials is promising for a wide range of applications, yet manipulating magnetic ordering by electric field proves elusive to obtain and difficult to control. In this paper, we explore the prospect of controlling magnetic ordering in misfit strained bismuth ferrite (BiFeO3, BFO) films, combining theoretical analysis, numerical simulations, and experimental characterizations. Electric field induced transformation from a tetragonal phase to a distorted rhombohedral one in strain engineered BFO films has been identified by thermodynamic analysis, and realized by scanning probe microscopy (SPM) experiment. By breaking the rotational symmetry of a tip-induced electric field as suggested by phase field simulation, the morphology of distorted rhombohedral variants has been delicately controlled and regulated. Such capabilities enable nanoscale control of magnetoelectric coupling in strain engineered BFO films that is difficult to achieve otherwise, as demonstrated by phase field simulations. C1 [Liu, Y. Y.; Xie, S. H.; Li, J. Y.] Univ Washington, Dept Mech Engn, Seattle, WA 98195 USA. [Liu, Y. Y.; Pan, K.; Xie, S. H.] Xiangtan Univ, Fac Mat Optoelect & Phys, Xiangtan 411105, Hunan, Peoples R China. [Liu, Y. Y.; Pan, K.; Xie, S. H.] Xiangtan Univ, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Hunan, Peoples R China. [Vasudevan, R. K.; Nagarajan, V.] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia. [Liang, W-I; Chu, Y-H] Natl Chiao Tung Univ, Dept Mat Sci & Engn, Hsinchu 30010, Taiwan. [Kumar, A.; Jesse, S.; Kalinin, S. V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Chen, Y-C] Natl Cheng Kung Univ, Dept Phys, Tainan 70101, Taiwan. RP Li, JY (reprint author), Univ Washington, Dept Mech Engn, Seattle, WA 98195 USA. RI Jesse, Stephen/D-3975-2016; Kalinin, Sergei/I-9096-2012; Ying-Hao, Chu/A-4204-2008; Kumar, Amit/C-9662-2012; Li, Jiangyu/B-3191-2008; valanoor, nagarajan/B-4159-2012; Pan, Kai/B-3668-2015; Vasudevan, Rama/Q-2530-2015 OI Jesse, Stephen/0000-0002-1168-8483; Kalinin, Sergei/0000-0001-5354-6152; Ying-Hao, Chu/0000-0002-3435-9084; Kumar, Amit/0000-0002-1194-5531; Li, Jiangyu/0000-0003-0533-1397; Pan, Kai/0000-0003-4407-3570; Vasudevan, Rama/0000-0003-4692-8579 FU NSFC [10972189, 11102175, 11090331, 10902095]; ARC [DP1096669]; Division of Scientific User Facilities, U.S. Department of Energy; National Science Council, R.O.C. [NSC-100-2119-M-009-003]; NSF [DMR-1006194, CMII-1100339] FX Y.Y.L. acknowledges the support of NSFC (10972189 and 11102175). K. P. acknowledges NSFC (11090331). S. H. X. acknowledges NSFC (10902095). R. K. V. and V.N. acknowledge ARC Discovery Project DP1096669. The research at ORNL (A. K., S.J., S. V. K.) 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. Y.H.C. acknowledges the support of the National Science Council, R.O.C., under Contract No. NSC-100-2119-M-009-003, and J.Y.L. would like to acknowledge the support of NSF (DMR-1006194 and CMII-1100339). NR 59 TC 19 Z9 19 U1 2 U2 71 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 J9 NANOSCALE JI Nanoscale PY 2012 VL 4 IS 10 BP 3175 EP 3183 DI 10.1039/c2nr00039c PG 9 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 936QB UT WOS:000303604000029 PM 22517294 ER PT J AU Carlson, TJ Brown, RS Stephenson, JR Pflugrath, BD Colotelo, AH Gingerich, AJ Benjamin, PL Langeslay, MJ Ahmann, ML Johnson, RL Skalski, JR Seaburg, AG Townsend, RL AF Carlson, Thomas J. Brown, Richard S. Stephenson, John R. Pflugrath, Brett D. Colotelo, Alison H. Gingerich, Andrew J. Benjamin, Piper L. Langeslay, Mike J. Ahmann, Martin L. Johnson, Robert L. Skalski, John R. Seaburg, Adam G. Townsend, Richard L. TI The Influence of Tag Presence on the Mortality of Juvenile Chinook Salmon Exposed to Simulated Hydroturbine Passage: Implications for Survival Estimates and Management of Hydroelectric Facilities SO NORTH AMERICAN JOURNAL OF FISHERIES MANAGEMENT LA English DT Article ID HYDRO-TURBINE PASSAGE; ACOUSTIC TRANSMITTERS; TELEMETRY TRANSMITTERS; BUOYANCY COMPENSATION; FISH; BEHAVIOR; RADIOTELEMETRY; DECOMPRESSION; IMPLANTATION; PERFORMANCE AB Each year, telemetry tags (acoustic, radio, and passive integrated transponder tags) are surgically implanted into thousands of fish to assess their passage and survival through hydropower facilities. One passage route that is of particular concern is through hydroturbines, where fish may be exposed to a range of potential injuries that include barotraumas from rapid decompression. The change in pressure from acclimation to exposure (nadir) has been identified as an important factor in predicting the likelihood of mortality and injury for juvenile Chinook salmon Oncorhynchus tshawytscha undergoing rapid decompression associated with simulated turbine passage. The presence of telemetry tags has also been shown to influence the likelihood of mortality and injury for juvenile Chinook salmon. We investigated the likelihood of mortality and injury for telemetry-tagged juvenile Chinook salmon that were exposed to a range of pressure changes associated with simulated turbine passage. Several factors were examined as predictors of mortal injury for fish undergoing rapid decompression; of these factors, the log(e) transformed ratio of acclimation pressure : exposure pressure (LRP) and the tag burden (tag mass expressed as a percentage of fish mass) were the most predictive. As the LRP and tag burden increased, the likelihood of mortal injury also increased. Our results suggest that previous estimates of survival for juvenile Chinook salmon passing through hydroturbines were negatively biased due to the presence of telemetry tags, and this has direct implications for the management of hydroelectric facilities. Realistic examples indicate how the bias in turbine passage survival estimates could be 20% or higher depending on the LRP and tag burden. Negative bias would increase as the tag burden and the pressure change ratio increase and therefore has direct implications for survival estimates. We recommend that future hydroturbine survival studies use the smallest telemetry tags possible to minimize the potential bias associated with tag presence. C1 [Carlson, Thomas J.; Brown, Richard S.; Stephenson, John R.; Pflugrath, Brett D.; Colotelo, Alison H.; Gingerich, Andrew J.; Benjamin, Piper L.] Pacific NW Natl Lab, Ecol Grp, Richland, WA 99352 USA. [Langeslay, Mike J.] USA, Corps Engineers, Portland, OR 97208 USA. [Ahmann, Martin L.; Johnson, Robert L.] USA, Corps Engineers, Walla Walla, WA 99362 USA. [Skalski, John R.; Seaburg, Adam G.; Townsend, Richard L.] Univ Washington, Sch Aquat & Fishery Sci, Seattle, WA 98101 USA. RP Brown, RS (reprint author), Pacific NW Natl Lab, Ecol Grp, POB 999,Mail Stop K6-85, Richland, WA 99352 USA. EM rich.brown@pnnl.gov FU USACE Portland District; U.S. Department of Energy [DE-AC05-76RL01830] FX Funding for this study was provided by the USACE Portland District. We thank USACE staff, including Blaine Ebberts, Dan Feil, Brad Eppard, and the USACE Turbine Survival Technical Team, for their commitment, assistance, and oversight. This research required the assistance of many, including Ben Tice (Tice Engineering) and Clayton Grable and the staff of Reimers Systems, who contributed to the design and troubleshooting of the Mobile Aquatic Barotrauma Laboratory; Scott Abernethy, Craig Allwardt, Chris Anderson, Carmina Arimescu, Evan Arntzen, Jim Boyd, Scott Carpenter, Jessica Carter, Kathleen Carter, Kate Deters, Gayle Dirkes, Joanne Duncan, Marybeth Gay, Greg Gaulke, David Geist, Jill Janak, Kasey Knox, Andy LeBarge, Meng Markillie, Garrett McKinny, Craig McKinstry, Bob Mueller, Katie Ovink, Jennifer Panther, Mary Ann Simmons, Marie-Helene Theriault, Jake Tucker, Ricardo Walker, Abby Welch, Ian Welch, and Christa Woodley (all of PNNL); and Andrea Currie (PNNL), who provided editing assistance. The PNNL animal facilities used in this research are certified by the Association for Assessment and Accreditation of Laboratory Animal Care; fish were handled in accordance with federal guidelines for the care and use of laboratory animals, and protocols for our study were approved by the Institutional Animal Care and Use Committee at Battelle-Pacific Northwest Division. The PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. NR 48 TC 11 Z9 11 U1 3 U2 21 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 0275-5947 J9 N AM J FISH MANAGE JI North Am. J. Fish Manage. PY 2012 VL 32 IS 2 BP 249 EP 261 DI 10.1080/02755947.2012.661384 PG 13 WC Fisheries SC Fisheries GA 936OY UT WOS:000303601100006 ER PT J AU Bai, XM Uberuaga, BP AF Bai, Xian-Ming Uberuaga, Blas P. TI Multi-timescale investigation of radiation damage near TiO2 rutile grain boundaries SO PHILOSOPHICAL MAGAZINE LA English DT Article DE irradiation effects; atomistic simulation; grain boundaries; defect cluster diffusion; titanium dioxide; multi-time scale modeling ID MOLECULAR-DYNAMICS SIMULATION; STACKING-FAULT TETRAHEDRA; DISPLACEMENT CASCADES; ATOMISTIC SIMULATION; LATTICE DISORDER; SINGLE-CRYSTALS; ION IRRADIATION; IMPLANTED TIO2; BCC METALS; TOLERANCE AB To understand the interactions between defects and grain boundaries (GBs) in oxides, two atomistic modeling methods were used to examine the role of GBs in a model system, rutile TiO2, in modifying radiation-induced defect production and annealing. Molecular dynamics was used to investigate defect production near a symmetric tilt GB at both 300K and 1000 K. The damage production is found to be sensitive to the initial distance of the primary knock-on atom from the GB. We find three distinct regimes in which GBs have different effects. Similar to GBs in metals, the GB absorbs more interstitials than vacancies at certain distances while this behavior of biased loading of interstitials diminishes at other distances. Further, we obtain the statistics of both interstitial and vacancy clusters produced in collision cascades in terms of their compositions at two temperatures. Perfectly stoichiometric defect clusters represent a small fraction of the total clusters produced. Moreover, a significant reduction in the number of interstitial clusters at 1000K compared to 300K is thought to be a consequence of enhanced migration of interstitials towards the GB. Finally, the kinetic properties of certain defect clusters were investigated with temperature accelerated dynamics, without any a priori assumptions of migration mechanisms. Small interstitial clusters become mobile at high temperatures while small vacancy clusters do not. Multiple migration pathways exist and are typically complex and non-intuitive. We use this kinetic information to explain experimental observations and predict their long-time migration behavior near GBs. C1 [Bai, Xian-Ming; Uberuaga, Blas P.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Bai, Xian-Ming] Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA. RP Bai, XM (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM xianming.bai@inl.gov RI Bai, Xianming/E-2376-2017 OI Bai, Xianming/0000-0002-4609-6576 FU Center for Materials at Irradiation and Mechanical Extremes (CMIME), an Energy Frontier Research Center (EFRC); US Department of Energy, Office of Science, Office of Basic Energy Sciences [2008LANL1026, FWP 1356]; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]; U.S. Department of Energy [DE-AC07-05ID14517] FX This work is sponsored by the Center for Materials at Irradiation and Mechanical Extremes (CMIME), an Energy Frontier Research Center (EFRC) funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under award number 2008LANL1026. The analysis of the defect cluster mobility performed by X. M. B. was conducted under his present employment in the Center for Materials Science of Nuclear Fuel (CMSNF) at Idaho National Laboratory, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number FWP 1356. Los Alamos National Laboratory, an affirmative action/equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52-06NA25396. This manuscript has been co-authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the U.S. Department of Energy. NR 63 TC 16 Z9 16 U1 3 U2 33 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 J9 PHILOS MAG JI Philos. Mag. PY 2012 VL 92 IS 12 BP 1469 EP 1498 DI 10.1080/14786435.2011.648229 PG 30 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 936GK UT WOS:000303578700002 ER PT J AU Belova, IV Fiedler, T Kulkarni, N Murch, GE AF Belova, I. V. Fiedler, T. Kulkarni, N. Murch, G. E. TI The Harrison diffusion kinetics regimes in solute grain boundary diffusion SO PHILOSOPHICAL MAGAZINE LA English DT Article DE grain boundary diffusion; Harrison kinetics regimes; solute diffusion; solute segregation ID A KINETICS; TRANSITION; DISLOCATIONS AB Knowledge of the limits of the principal Harrison kinetics regimes (Types A, B and C) for grain boundary diffusion is very important for the correct analysis of depth profiles in a tracer diffusion experiment. These regimes for self-diffusion have been extensively studied in the past by making use of the phenomenological lattice Monte Carlo (LMC) method with the result that the limits are now well established. However, the relationship of these self-diffusion limits to the corresponding ones for solute diffusion in the presence of solute segregation to the grain boundaries remains unclear. In the present study, the influence of solute segregation on the limits was investigated with the LMC method for the well-known parallel grain boundary slab model by showing the equivalence of two diffusion models. It is shown which diffusion parameters are useful for identifying the limits of the Harrison kinetics regimes for solute grain boundary diffusion. It is also shown how the measured segregation factor from the diffusion experiment in the Harrison Type-B kinetics regime may differ from the global segregation factor. C1 [Belova, I. V.; Fiedler, T.; Murch, G. E.] Univ Newcastle, Ctr Mass & Thermal Transport Engn Mat, Callaghan, NSW 2308, Australia. [Kulkarni, N.] Oak Ridge Natl Lab, Microelect Syst Res Grp, Measurement Sci & Syst Engn Div, Oak Ridge, TN 37831 USA. RP Belova, IV (reprint author), Univ Newcastle, Ctr Mass & Thermal Transport Engn Mat, Callaghan, NSW 2308, Australia. EM irina.belova@newcastle.edu.au OI Fiedler, Thomas/0000-0003-0256-8233 FU Australian Research Council; Department of Energy, Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies [DE-AC05-00OR22725]; UT-Battelle, LLC. FX We acknowledge the Australian Research Council for its support of this work. N. Kulkarni gratefully acknowledges the support by the US Department of Energy, Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies, as part of the Automotive Lightweight Materials Program under contract DE-AC05-00OR22725 with UT-Battelle, LLC. NR 23 TC 4 Z9 4 U1 2 U2 8 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 J9 PHILOS MAG JI Philos. Mag. PY 2012 VL 92 IS 14 BP 1748 EP 1763 DI 10.1080/14786435.2012.657710 PG 16 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 936HB UT WOS:000303580400002 ER PT J AU Hiriyur, B Tuminaro, RS Waisman, H Boman, EG Keyes, DE AF Hiriyur, B. Tuminaro, R. S. Waisman, H. Boman, E. G. Keyes, D. E. TI A QUASI-ALGEBRAIC MULTIGRID APPROACH TO FRACTURE PROBLEMS BASED ON EXTENDED FINITE ELEMENTS SO SIAM JOURNAL ON SCIENTIFIC COMPUTING LA English DT Article DE algebraic multigrid; extended finite elements; iterative methods; fracture ID ENERGY MINIMIZATION INTERPOLATION; SMOOTHED AGGREGATION; AMG AB The modeling of discontinuities arising from fracture of materials poses a number of significant computational challenges. The extended finite element method provides an attractive alternative to standard finite elements in that they do not require fine spatial resolution in the vicinity of discontinuities nor do they require repeated remeshing to properly address propagation of cracks. They do, however, give rise to linear systems requiring special care within an iterative solver method. An algebraic multigrid method is proposed that is suitable for the linear systems associated with modeling fracture via extended finite elements. The new method follows naturally from an energy minimizing algebraic multigrid framework. The key idea is the modification of the prolongator sparsity pattern to prevent interpolation across cracks. This is accomplished by accessing the standard levelset functions used during the discretization process. Numerical experiments illustrate that the resulting method converges in a fashion that is relatively insensitive to mesh resolution and to the number of cracks or their location. C1 [Hiriyur, B.; Waisman, H.; Keyes, D. E.] Columbia Univ, New York, NY 10027 USA. [Tuminaro, R. S.] Sandia Natl Labs, Livermore, CA 94551 USA. [Boman, E. G.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Hiriyur, B (reprint author), Columbia Univ, New York, NY 10027 USA. EM bkh2112@columbia.edu; rstumin@sandia.gov; waisman@civil.columbia.edu; egboman@sandia.gov; kd2112@columbia.edu FU Department of Energy [DE-SC0002137]; DOE ASCR SciDAC ISICLES initiative; U.S. Department of Energy [DE-AC04-94-AL85000] FX This work was supported by the Department of Energy under grant DE-SC0002137 and the DOE ASCR SciDAC ISICLES initiative.; Sandia National Laboratories, Livermore, CA 94551. Sandia is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin, for the U.S. Department of Energy under contract DE-AC04-94-AL85000 (rstumin@sandia.gov). NR 36 TC 6 Z9 6 U1 0 U2 7 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 1064-8275 J9 SIAM J SCI COMPUT JI SIAM J. Sci. Comput. PY 2012 VL 34 IS 2 BP A603 EP A626 DI 10.1137/110819913 PG 24 WC Mathematics, Applied SC Mathematics GA 933WM UT WOS:000303396000003 ER PT J AU Kayaaslan, E Pinar, A Catalyurek, U Aykanat, C AF Kayaaslan, Enver Pinar, Ali Catalyuerek, Uemit Aykanat, Cevdet TI PARTITIONING HYPERGRAPHS IN SCIENTIFIC COMPUTING APPLICATIONS THROUGH VERTEX SEPARATORS ON GRAPHS SO SIAM JOURNAL ON SCIENTIFIC COMPUTING LA English DT Article DE hypergraph partitioning; combinatorial scientific computing; graph partitioning by vertex separator; sparse matrices ID MATRIX-VECTOR MULTIPLICATION; SPARSE RECTANGULAR MATRICES; MODELS; HEURISTICS; TASKS; FORM AB The modeling flexibility provided by hypergraphs has drawn a lot of interest from the combinatorial scientific community, leading to novel models and algorithms, their applications, and development of associated tools. Hypergraphs are now a standard tool in combinatorial scientific computing. The modeling flexibility of hypergraphs, however, comes at a cost: algorithms on hypergraphs are inherently more complicated than those on graphs, which sometimes translates to nontrivial increases in processing times. Neither the modeling flexibility of hypergraphs nor the runtime efficiency of graph algorithms can be overlooked. Therefore, the new research thrust should be how to cleverly trade off between the two. This work addresses one method for this trade-off by solving the hypergraph partitioning problem by finding vertex separators on graphs. Specifically, we investigate how to solve the hypergraph partitioning problem by seeking a vertex separator on its net intersection graph (NIG), where each net of the hypergraph is represented by a vertex, and two vertices share an edge if their nets have a common vertex. We propose a vertex-weighting scheme to attain good node-balanced hypergraphs, since the NIG model cannot preserve node-balancing information. Vertex-removal and vertex-splitting techniques are described to optimize cut-net and connectivity metrics, respectively, under the recursive bipartitioning paradigm. We also developed implementations of our proposed hypergraph partitioning formulations by adopting and modifying a state-of-the-art graph partitioning by vertex separator tool onmetis. Experiments conducted on a large collection of sparse matrices demonstrate the effectiveness of our proposed techniques. C1 [Kayaaslan, Enver; Aykanat, Cevdet] Bilkent Univ, Dept Comp Engn, Ankara, Turkey. [Pinar, Ali] Sandia Natl Labs, Livermore, CA USA. [Catalyuerek, Uemit] Ohio State Univ, Dept Biomed Informat & Elect, Columbus, OH 43210 USA. [Catalyuerek, Uemit] Ohio State Univ, Dept Comp Engn, Columbus, OH 43210 USA. RP Kayaaslan, E (reprint author), Bilkent Univ, Dept Comp Engn, Ankara, Turkey. EM enver@cs.bilkent.edu.tr; apinar@sandia.gov; umit@bmi.osu.edu; aykanat@cs.bilkent.edu.tr OI Catalyurek, Umit/0000-0002-5625-3758 FU United States Department of Energy; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. DOE SciDAC Institute [DE-FC02-06ER2775]; U.S. National Science Foundation [CNS-0643969, OCI-0904809, OCI-0904802] FX Sandia National Laboratories, Livermore, CA (apinar@sandia.gov). The work of this author is funded by the Applied Mathematics program at the United States Department of Energy and performed at Sandia National Laboratories, a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.; The work of this author is partially supported by the U.S. DOE SciDAC Institute grant DE-FC02-06ER2775 and by the U.S. National Science Foundation under grants CNS-0643969, OCI-0904809, and OCI-0904802. NR 54 TC 5 Z9 5 U1 0 U2 5 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 1064-8275 J9 SIAM J SCI COMPUT JI SIAM J. Sci. Comput. PY 2012 VL 34 IS 2 BP A970 EP A992 DI 10.1137/100810022 PG 23 WC Mathematics, Applied SC Mathematics GA 933WM UT WOS:000303396000017 ER PT J AU Napov, A Notay, Y AF Napov, Artem Notay, Yvan TI AN ALGEBRAIC MULTIGRID METHOD WITH GUARANTEED CONVERGENCE RATE SO SIAM JOURNAL ON SCIENTIFIC COMPUTING LA English DT Article DE multigrid; algebraic multigrid; iterative methods; preconditioner; convergence analysis; aggregation ID MULTILEVEL PRECONDITIONING METHODS; SMOOTHED AGGREGATION; INTERPOLATION MAPPINGS; ELLIPTIC PROBLEMS; AMGE; EQUATIONS AB We consider the iterative solution of large sparse symmetric positive definite linear systems. We present an algebraic multigrid method which has a guaranteed convergence rate for the class of nonsingular symmetric M-matrices with nonnegative row sum. The coarsening is based on the aggregation of the unknowns. A key ingredient is an algorithm that builds the aggregates while ensuring that the corresponding two-grid convergence rate is bounded by a user-defined parameter. For a sensible choice of this parameter, it is shown that the recursive use of the two-grid procedure yields a convergence independent of the number of levels, provided that one uses a proper AMLI-cycle. On the other hand, the computational cost per iteration step is of optimal order if the mean aggregate size is large enough. This cannot be guaranteed in all cases but is analytically shown to hold for the model Poisson problem. For more general problems, a wide range of experiments suggests that there are no complexity issues and further demonstrates the robustness of the method. The experiments are performed on systems obtained from low order finite difference or finite element discretizations of second order elliptic partial differential equations (PDEs). The set includes two- and three-dimensional problems, with both structured and unstructured grids, some of them with local refinement and/or reentering corner, and possible jumps or anisotropies in the PDE coefficients. C1 [Napov, Artem] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Notay, Yvan] Univ Libre Brussels, Serv Metrol Nucl, B-1050 Brussels, Belgium. RP Napov, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, MS 50A-1148,1 Cyclotron Rd, Berkeley, CA 94720 USA. EM anapov@lbl.gov; ynotay@ulb.ac.be FU Belgian FNRS; Office of Science, Office of Advanced Scientific Computing Research of the U.S. Department of Energy [DE-AC02-05CH11231] FX This author's research was supported by the Belgian FNRS ("Aspirant"). The work on the revised version of the manuscript was supported by Director, Office of Science, Office of Advanced Scientific Computing Research of the U.S. Department of Energy under contract DE-AC02-05CH11231. NR 34 TC 36 Z9 37 U1 0 U2 4 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 1064-8275 J9 SIAM J SCI COMPUT JI SIAM J. Sci. Comput. PY 2012 VL 34 IS 2 BP A1079 EP A1109 DI 10.1137/100818509 PG 31 WC Mathematics, Applied SC Mathematics GA 933WM UT WOS:000303396000022 ER PT J AU Zhang, QH Johansen, H Colella, P AF Zhang, Qinghai Johansen, Hans Colella, Phillip TI A FOURTH-ORDER ACCURATE FINITE-VOLUME METHOD WITH STRUCTURED ADAPTIVE MESH REFINEMENT FOR SOLVING THE ADVECTION-DIFFUSION EQUATION SO SIAM JOURNAL ON SCIENTIFIC COMPUTING LA English DT Article DE Poisson's equation; the heat equation; the advection-diffusion equation; adaptive mesh refinement; additive Runge-Kutta method; finite volume; conservation form ID NAVIER-STOKES EQUATIONS; PROJECTION METHODS; POISSONS-EQUATION; HIGH-ORDER AB We present a fourth-order accurate algorithm for solving Poisson's equation, the heat equation, and the advection-diffusion equation on a hierarchy of block-structured, adaptively refined grids. For spatial discretization, finite-volume stencils are derived for the divergence operator and Laplacian operator in the context of structured adaptive mesh refinement and a variety of boundary conditions; the resulting linear system is solved with a multigrid algorithm. For time integration, we couple the elliptic solver to a fourth-order accurate Runge-Kutta method, introduced by Kennedy and Carpenter [Appl. Numer. Math., 44 (2003), pp. 139-181], which enables us to treat the nonstiff advection term explicitly and the stiff diffusion term implicitly. We demonstrate the spatial and temporal accuracy by comparing results with analytical solutions. Because of the general formulation of the approach, the algorithm is easily extensible to more complex physical systems. C1 [Zhang, Qinghai; Johansen, Hans; Colella, Phillip] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Appl Numer Algorithms Grp, High Performance Comp Res Dept, Berkeley, CA 94720 USA. [Zhang, Qinghai] Univ Calif Davis, Dept Math, Davis, CA 95616 USA. RP Zhang, QH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Appl Numer Algorithms Grp, High Performance Comp Res Dept, Berkeley, CA 94720 USA. EM qinghai@math.ucdavis.edu; hjohansen@lbl.gov; colella@hpcrdm.lbl.gov RI Zhang, Qinghai/A-3637-2009 OI Zhang, Qinghai/0000-0002-3655-4190 NR 24 TC 14 Z9 14 U1 0 U2 7 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 1064-8275 EI 1095-7197 J9 SIAM J SCI COMPUT JI SIAM J. Sci. Comput. PY 2012 VL 34 IS 2 BP B179 EP B201 DI 10.1137/110820105 PG 23 WC Mathematics, Applied SC Mathematics GA 933WM UT WOS:000303396000032 ER PT J AU Balaguru, K Chang, P Saravanan, R Jang, CJ AF Balaguru, K. Chang, P. Saravanan, R. Jang, C. J. TI The Barrier Layer of the Atlantic warm pool: Formation mechanism and influence on the mean climate SO TELLUS SERIES A-DYNAMIC METEOROLOGY AND OCEANOGRAPHY LA English DT Article DE barrier layer; upper ocean salinity; temperature inversions; Atlantic climate; Amazon river discharge ID OCEAN-ATMOSPHERE MODEL; TROPICAL ATLANTIC; MIXED-LAYER; EL-NINO; SYSTEM MODEL; PACIFIC; SALINITY; AMAZON; SEA; PRECIPITATION AB Many coupled general circulation models (CGCMs) tend to overestimate the salinity in the Atlantic warm pool or the Northwestern Tropical Atlantic (NWTA) and underestimate the surface salinity in the subtropical salinity maxima region. Most of these models also suffer from a sea-surface temperature (SST) bias in the NWTA region, leading to suggestions that the upper ocean salinity stratification may need to be improved in order to improve the barrier layer (BL) simulations and thus the SST through BL-SST-intertropical convergence zone feedbacks. In the present study, we use a CGCM to perform a set of idealised numerical experiments to test and understand the sensitivity of the BL and consequently SST in the NWTA region to freshwater flux and hence the upper ocean salinity stratification. We find that the BL of the NWTA is sensitive to upper ocean salinity changes in the Amazon river discharge region and the subtropical salinity maxima region. The BL phenomenon is further manifested by the formation of winter temperature inversions in our model simulations, the maximum magnitude of inversions being about 0.2 degrees C. The atmospheric response causes a statistically significant reduction of mean precipitation and SST in the equatorial Atlantic region and helps improve the respective biases by 10-15%. In the region of improved BL simulation, the SST change is positive and in the right direction of bias correction, albeit weak. C1 [Balaguru, K.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Balaguru, K.; Chang, P.; Jang, C. J.] Texas A&M Univ, Dept Oceanog, College Stn, TX 77843 USA. [Chang, P.; Saravanan, R.] Texas A&M Univ, Dept Atmospher Sci, College Stn, TX USA. [Jang, C. J.] Korea Ocean Res & Dev Inst, Climate Change & Coastal Disaster Res Dept, Ansan, South Korea. RP Balaguru, K (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM Karthik.Balaguru@pnnl.gov RI Saravanan, Ramalingam/G-8879-2012; Chang, Ping /A-1642-2013 OI Saravanan, Ramalingam/0000-0002-0005-6907; Chang, Ping /0000-0002-9085-0759 NR 42 TC 7 Z9 7 U1 1 U2 19 PU CO-ACTION PUBLISHING PI JARFALLA PA RIPVAGEN 7, JARFALLA, SE-175 64, SWEDEN SN 0280-6495 J9 TELLUS A JI Tellus Ser. A-Dyn. Meteorol. Oceanol. PY 2012 VL 64 AR 18162 DI 10.3402/tellusa.v64i0.18162 PG 17 WC Meteorology & Atmospheric Sciences; Oceanography SC Meteorology & Atmospheric Sciences; Oceanography GA 937TQ UT WOS:000303682200001 ER PT J AU Massoudi, M Phuoc, TX AF Massoudi, Mehrdad Phuoc, Tran X. TI Remarks on Constitutive Modeling of Nanofluids SO ADVANCES IN MECHANICAL ENGINEERING LA English DT Article ID THERMAL-CONDUCTIVITY; PARTICLE CONCENTRATION; 2ND-GRADE FLUID; ETHYLENE-GLYCOL; VISCOSITY; NANOPARTICLES; SUSPENSIONS; FLOW; THERMODYNAMICS; GRADE AB We discuss briefly the constitutive modeling of the stress tensor for nanofluids. In particular, we look at the viscosity of nanofluids containing multiwalled carbon nanotubes (MWCNTs) stabilized by cationic chitosan. MWCNTs can be used either to enhance or reduce the fluid base viscosity depending on their weight fractions. By assuming that MWCNT nanofluids behave as generalized second-grade fluid where the viscosity coefficient depends upon the rate of deformation, a theoretical model is developed. A simplified version of this model, similar to the traditional power-law model, is used in this study. It is observed that the theoretical results agree well with the experimental data. C1 [Massoudi, Mehrdad; Phuoc, Tran X.] US DOE, NETL, Pittsburgh, PA 15236 USA. RP Massoudi, M (reprint author), US DOE, NETL, 626 Cochrans Mill Rd,POB 10940, Pittsburgh, PA 15236 USA. EM mehrdad.massoudi@netl.doe.gov FU DOE-NETL FX This work was supported by DOE-NETL under the EPact Complementary program. NR 37 TC 3 Z9 3 U1 1 U2 8 PU HINDAWI PUBLISHING CORPORATION PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1687-8132 J9 ADV MECH ENG JI Adv. Mech. Eng. PY 2012 AR 927580 DI 10.1155/2012/927580 PG 6 WC Thermodynamics; Engineering, Mechanical SC Thermodynamics; Engineering GA 935OK UT WOS:000303528400001 ER PT J AU Hanson, SK Wu, RL Silks, LA AF Hanson, Susan K. Wu, Ruilian Silks, Louis A. Pete TI C-C or C-O Bond Cleavage in a Phenolic Lignin Model Compound: Selectivity Depends on Vanadium Catalyst SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE cleavage reactions; isotopic labeling; lignin; oxidation; vanadium ID OXIDATIVE CLEAVAGE; AEROBIC OXIDATION; QUINQUEVALENT VANADIUM; ORGANIC COMPOUNDS; DEGRADATION; CHEMICALS; BIOMASS; ACIDS; DEPOLYMERIZATION; HYDROGENOLYSIS C1 [Hanson, Susan K.; Wu, Ruilian; Silks, Louis A. Pete] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. [Hanson, Susan K.; Wu, Ruilian; Silks, Louis A. Pete] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. RP Hanson, SK (reprint author), Los Alamos Natl Lab, Div Chem, MS J582, Los Alamos, NM 87545 USA. EM skhanson@lanl.gov OI Silks, Pete/0000-0002-2993-5630 FU Los Alamos National Laboratory LDRD [20100160ER] FX This work was supported by Los Alamos National Laboratory LDRD (20100160ER). We would also like to thank the NSF Center for Enabling New Technologies through Catalysis. NR 39 TC 101 Z9 102 U1 20 U2 241 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 14 BP 3410 EP 3413 DI 10.1002/anie.201107020 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 915WX UT WOS:000302059400022 PM 22266711 ER PT J AU Fowler, DA Teat, SJ Baker, GA Atwood, JL AF Fowler, Drew A. Teat, Simon J. Baker, Gary A. Atwood, Jerry L. TI Ionic galleries: a bilayered host-guest cocrystal of C-propyl pyrogallol[4]arene with an ionic liquid SO CHEMICAL COMMUNICATIONS LA English DT Article ID MIMICKING VIRAL GEOMETRY; MOLECULAR CAPSULES; COMPLEXES; INTERCALATION; CYCLODEXTRIN; MEDIA AB We report on a cocrystal between C-propyl pyrogallol[4] arene and the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate exhibiting a remarkable bilayer topology comprising two unique host-guest complexes resulting from the ionic liquid cation binding in two distinctive orientations relative to the macrocycle. C1 [Fowler, Drew A.; Baker, Gary A.; Atwood, Jerry L.] Univ Missouri, Dept Chem, Columbia, MO 65211 USA. [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Baker, GA (reprint author), Univ Missouri, Dept Chem, Columbia, MO 65211 USA. EM bakergar@missouri.edu; atwoodj@missouri.edu RI Baker, Gary/H-9444-2016 OI Baker, Gary/0000-0002-3052-7730 FU NSF; MU FX We thank the NSF (JLA) and MU startup funds (GAB) for support of this work. NR 34 TC 14 Z9 14 U1 3 U2 16 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 43 BP 5262 EP 5264 DI 10.1039/c2cc31510f PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 934KH UT WOS:000303442500007 PM 22531153 ER PT J AU Angel, TE Aryal, UK Hengel, SM Baker, ES Kelly, RT Robinson, EW Smith, RD AF Angel, Thomas E. Aryal, Uma K. Hengel, Shawna M. Baker, Erin S. Kelly, Ryan T. Robinson, Errol W. Smith, Richard D. TI Mass spectrometry-based proteomics: existing capabilities and future directions SO CHEMICAL SOCIETY REVIEWS LA English DT Review ID ION MOBILITY SPECTROMETRY; ELECTROSPRAY-IONIZATION; TOP-DOWN; QUANTITATIVE PROTEOMICS; PLASMA PROTEOME; PROTEINS; IDENTIFICATION; CHROMATOGRAPHY; THROUGHPUT; PEPTIDE AB Mass spectrometry (MS)-based proteomics is emerging as a broadly effective means for identification, characterization, and quantification of proteins that are integral components of the processes essential for life. Characterization of proteins at the proteome and sub-proteome (e. g., the phosphoproteome, proteoglycome, or degradome/peptidome) levels provides a foundation for understanding fundamental aspects of biology. Emerging technologies such as ion mobility separations coupled with MS and microchip-based-proteome measurements combined with MS instrumentation and chromatographic separation techniques, such as nanoscale reversed phase liquid chromatography and capillary electrophoresis, show great promise for both broad undirected and targeted highly sensitive measurements. MS-based proteomics increasingly contribute to our understanding of the dynamics, interactions, and roles that proteins and peptides play, advancing our understanding of biology on a systems wide level for a wide range of applications including investigations of microbial communities, bioremediation, and human health. C1 [Angel, Thomas E.; Aryal, Uma K.; Baker, Erin S.; Smith, Richard D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Hengel, Shawna M.; Kelly, Ryan T.; Robinson, Errol W.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Smith, RD (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM rds@pnnl.gov RI Robinson, Errol/I-3148-2012; Smith, Richard/J-3664-2012; Kelly, Ryan/B-2999-2008 OI Robinson, Errol/0000-0003-0696-6239; Smith, Richard/0000-0002-2381-2349; Kelly, Ryan/0000-0002-3339-4443 FU National Center for Research Resources [5P41RR018522-10]; National Institute of General Medical Sciences [8 P41 GM103493-10]; National Cancer Institute from the National Institutes of Health [U24-CA-160019-01]; Pacific Northwest National Laboratory FX Portions of this research were supported by the National Center for Research Resources (5P41RR018522-10), the National Institute of General Medical Sciences (8 P41 GM103493-10), and the National Cancer Institute (U24-CA-160019-01) from the National Institutes of Health and Laboratory Directed Research and Development program at Pacific Northwest National Laboratory. All PNNL proteomics research described was performed in the Environmental Molecular Sciences Laboratory, a U. S. Department of Energy/BER national scientific user facility at Pacific Northwest National Laboratory. NR 92 TC 111 Z9 114 U1 13 U2 143 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0306-0012 J9 CHEM SOC REV JI Chem. Soc. Rev. PY 2012 VL 41 IS 10 BP 3912 EP 3928 DI 10.1039/c2cs15331a PG 17 WC Chemistry, Multidisciplinary SC Chemistry GA 932WE UT WOS:000303320400015 PM 22498958 ER PT J AU Zhernokletov, MV Kovalev, AE Komissarov, VV Novikov, MG Zocher, MA Cherne, FJ AF Zhernokletov, M. V. Kovalev, A. E. Komissarov, V. V. Novikov, M. G. Zocher, M. A. Cherne, F. J. TI Measurement of the Sound Velocities behind the Shock Wave Front in Tin SO COMBUSTION EXPLOSION AND SHOCK WAVES LA English DT Article DE tin; shock adiabat; sound velocity; indicator liquid; manganin-based gauge; phase transitions; melting ID RAREFACTION WAVE; EQUATIONS; STATE AB Results obtained by two methods for the measurement of the sound velocity in tim samples (initial density of 7.28 g/cm(3) and impurities less than 0.085%) are presented. In the range of pressures from 30 to 150 GPa, the sound velocity is determined by the overtake method with the use of indicator liquids. The luminescence of the indicator liquids is detected by photodiode-based optical gauges. At shock compression pressures of 5-18 GPa, the sound velocity in tin is measured by the counter release method with the use of manganin-based gauges. The experimental data are compared with numerical predictions and results of other authors. The boundaries of the tin melting region on the shock adiabat are found. C1 [Zhernokletov, M. V.; Kovalev, A. E.; Komissarov, V. V.; Novikov, M. G.] Russian Fed Nucl Ctr, Inst Expt Phys VNIIEF, Sarov 607188, Russia. [Zocher, M. A.; Cherne, F. J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Zhernokletov, MV (reprint author), Russian Fed Nucl Ctr, Inst Expt Phys VNIIEF, Sarov 607188, Russia. EM root@gdd.vniief.ru; zocher@lanl.gov; cherne@lanl.gov OI Cherne, Frank/0000-0002-8589-6058 NR 20 TC 4 Z9 4 U1 0 U2 1 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 0010-5082 EI 1573-8345 J9 COMBUST EXPLO SHOCK+ JI Combust. Explos. PD JAN PY 2012 VL 48 IS 1 BP 112 EP 118 DI 10.1134/S0010508212010145 PG 7 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Materials Science, Multidisciplinary SC Thermodynamics; Energy & Fuels; Engineering; Materials Science GA 935UH UT WOS:000303546300014 ER PT J AU Scovazzi, G Carnes, B AF Scovazzi, G. Carnes, B. TI Weak boundary conditions for wave propagation problems in confined domains: Formulation and implementation using a variational multiscale method SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE Weak boundary conditions; Wave equation; Stabilized methods; Variational multiscale analysis ID FINITE-ELEMENT-METHOD; LAGRANGIAN SHOCK HYDRODYNAMICS; SHALLOW-WATER EQUATIONS; GALILEAN INVARIANCE; STABILIZED METHODS; APPROXIMATION; FLOWS; COMPUTATIONS; MECHANICS; FRAMEWORK AB We propose a new approach to the enforcement of Dirichlet. Neumann, or Robin boundary conditions in finite element computations of wave propagation problems. The key idea is to enforce the boundary conditions weakly as part of the variational formulation. Due to the hyperbolic structure of the problem considered, the variational formulation does not require any penalty parameters, in contrast with what typically happens in elliptic or advection-diffusion (parabolic) problems. This article presents the implementation of the proposed boundary condition framework using a variational multiscale method for the wave equation in mixed form. We conclude with an extensive set of tests to validate the robustness and accuracy of the proposed approach. Published by Elsevier B.V. C1 [Scovazzi, G.; Carnes, B.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Scovazzi, G (reprint author), Sandia Natl Labs, POB 5800,MS 1319, Albuquerque, NM 87185 USA. EM gscovaz@sandia.gov FU DOE NNSA; Computer Science Research Institute at Sandia National Laboratories; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Sandia National Laboratories through Computer Science Research Foundation FX This research was partially funded by the DOE NNSA Advanced Scientific Computing Program and the Computer Science Research Institute at Sandia National Laboratories. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin company, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.; The authors would like to acknowledge and thank for very valuable discussion Professor Santiago Badia and Ramon Codina at Universitat Politecnica de Catalunya (Barcelona). The authors would also like to thank Dr. J.R. Stewart at Sandia National Laboratories, for support during the development of this research work through a Computer Science Research Foundation Grant. NR 65 TC 4 Z9 4 U1 2 U2 8 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. PY 2012 VL 221 BP 117 EP 131 DI 10.1016/j.cma.2012.01.018 PG 15 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA 937YG UT WOS:000303699500008 ER PT J AU Tuncer, E Polizos, G Sauers, I James, DR Ellis, AR More, KL AF Tuncer, Enis Polizos, Georgios Sauers, Isidor James, D. Randy Ellis, Alvin R. More, Karren L. TI Epoxy nanodielectrics fabricated with in situ and ex situ techniques SO JOURNAL OF EXPERIMENTAL NANOSCIENCE LA English DT Article DE nanocomposite; dielectric relaxation; dielectric breakdown; elastic modulus; cryogenic dielectric ID NANOCOMPOSITES; PRECIPITATION; PARTICLES AB In this study, we report fabrication and characterisation of a nanocomposite system composed of a commercial resin and extremely small (several nanometres in diameter) titanium dioxide particles. Nanoparticles were synthesised in situ with particle nucleation occurring inside the resin matrix. In this nanodielectric fabrication method, the nanoparticle precursor was mixed to the resin solution, and the nanoparticles were in situ precipitated. Note that no high shear mixing equipment was needed to improve particle dispersion - nanoparticles were distributed in the polymer matrix uniformly since particle nucleation occurs uniformly throughout the matrix. The properties of in situ nanodielectrics are compared to the unfilled resin and an ex situ nanocomposite. We anticipate that the presented in situ nanocomposite would be employed in high-temperature superconductivity applications. In additions, the improvement shown in the dielectric breakdown indicates that conventional high-voltage components and systems can be reduced in size with novel nanodielectrics. C1 [Tuncer, Enis; Polizos, Georgios; Sauers, Isidor; James, D. Randy; Ellis, Alvin R.] Oak Ridge Natl Lab, Div Fus Energy, Appl Superconduct Grp, Oak Ridge, TN 37831 USA. [More, Karren L.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Microscopy Grp, Oak Ridge, TN 37831 USA. RP Tuncer, E (reprint author), Oak Ridge Natl Lab, Div Fus Energy, Appl Superconduct Grp, POB 2008,MS 6122, Oak Ridge, TN 37831 USA. EM tuncere@ornl.gov RI More, Karren/A-8097-2016; OI More, Karren/0000-0001-5223-9097; Tuncer, Enis/0000-0002-9324-4324 FU US Department of Energy Office of Electricity Delivery and Energy Reliability [DE-AC05-00OR22725]; Oak Ridge National Laboratory; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX We thank Prof. Steven A. Boggs for valuable suggestion on using lognormal distribution for our breakdown data. This research was sponsored by the US Department of Energy Office of Electricity Delivery and Energy Reliability, Advanced Cables and Conductors Program for Electric Power Systems Contract DE-AC05-00OR22725 with Oak Ridge National Laboratory, managed and operated by UT-Battelle, LLC. Research supported in part by the Oak Ridge National Laboratory's SHaRE User Facility, which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 21 TC 1 Z9 1 U1 0 U2 16 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1745-8080 J9 J EXP NANOSCI JI J. Exp. Nanosci. PY 2012 VL 7 IS 3 BP 274 EP 281 DI 10.1080/17458080.2010.520137 PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 936BE UT WOS:000303565100005 ER PT J AU Zhu, T Cloutier, SG Ivanov, I Knappenberger, KL Robel, I Zhang, F AF Zhu, Ting Cloutier, Sylvain G. Ivanov, Ilia Knappenberger, Kenneth L., Jr. Robel, Istvan Zhang, Fan TI Nanocrystals for Electronic and Optoelectronic Applications SO JOURNAL OF NANOMATERIALS LA English DT Editorial Material C1 [Zhu, Ting] Philips Lumileds, San Jose, CA 95131 USA. [Cloutier, Sylvain G.] Univ Delaware, Newark, DE 19716 USA. [Ivanov, Ilia] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Knappenberger, Kenneth L., Jr.] Florida State Univ, Tallahassee, FL 32306 USA. [Robel, Istvan] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Zhang, Fan] Cree Inc, Santa Babara, CA 93117 USA. RP Zhu, T (reprint author), Philips Lumileds, San Jose, CA 95131 USA. EM txz902@gmail.com RI ivanov, ilia/D-3402-2015; OI ivanov, ilia/0000-0002-6726-2502; Cloutier, Sylvain/0000-0003-0092-5241 NR 0 TC 1 Z9 1 U1 0 U2 5 PU HINDAWI PUBLISHING CORPORATION PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1687-4110 J9 J NANOMATER JI J. Nanomater. PY 2012 AR 392742 DI 10.1155/2012/392742 PG 2 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA 938ES UT WOS:000303717300001 ER PT J AU Zou, B Yu, WW Seo, J Zhu, T Hu, MZ AF Zou, Bo Yu, William W. Seo, Jaetae Zhu, Ting Hu, Michael Z. TI Nanocrystals-Related Synthesis, Assembly, and Energy Applications 2012 SO JOURNAL OF NANOMATERIALS LA English DT Editorial Material C1 [Zou, Bo] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China. [Yu, William W.] Jilin Univ, Coll Elect Sci & Engn, Changchun 130012, Peoples R China. [Seo, Jaetae] Hampton Univ, Dept Phys, Hampton, VA 23668 USA. [Zhu, Ting] Philips Lumileds Lighting Co, San Jose, CA 95131 USA. [Hu, Michael Z.] Oak Ridge Natl Lab, Nucl Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Zou, B (reprint author), Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China. EM zoubo@jlu.edu.cn RI Zou, Bo/C-6926-2008; OI Zou, Bo/0000-0002-3215-1255; Hu, Michael/0000-0001-8461-9684 NR 0 TC 0 Z9 0 U1 0 U2 13 PU HINDAWI PUBLISHING CORPORATION PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1687-4110 J9 J NANOMATER JI J. Nanomater. PY 2012 AR 820439 DI 10.1155/2012/820439 PG 2 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA 938IB UT WOS:000303726100001 ER PT J AU Jackovitz, AM Hanna, TL Quinn, MJ AF Jackovitz, Allison M. Hanna, Theresa L. Quinn, Michael J., Jr. TI RELATIVE SENSITIVITIES OF JAPANESE QUAIL TO FOREIGN RED BLOOD CELL CHALLENGES FOR IMMUNOTOXICITY TESTING SO JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART A-CURRENT ISSUES LA English DT Article ID NORTHERN BOBWHITE; GROWTH AB Given evidence that the immune system is sensitive to environmental contaminants, evaluating immunocompetence in toxicology studies is increasingly important. By incorporating a test of humoral response into controlled reproductive and developmental studies, more comprehensive results can be gathered to assess the potential for disease. The foreign red blood cells (RBC) challenge is a minimally invasive method for evaluating humoral responses to a foreign antigen. Typically, antibody response is assessed following injections of sheep erythrocytes; however, Japanese quail (Coturnix japonica) are only minimally sensitive to sheep RBC. In the present study, adult Japanese quail were treated with 5% solutions of RBC from goose, goat, cow, donkey, or pig in primary and secondary challenges. After each treatment, plasma samples were taken and antibody responses were measured for total immunoglobulins (Ig), IgG, and IgM. Overall, goose RBC generated the poorest responses in both primary and secondary challenges, while the strongest antibody responses were to pig and donkey RBC. Therefore, pig RBC appear to be a superior antigen for testing humoral response in Japanese quail. C1 [Hanna, Theresa L.; Quinn, Michael J., Jr.] USA, Inst Publ Hlth, Publ Hlth Command, Hlth Effects Res Program, Aberdeen Proving Ground, MD 21222 USA. [Jackovitz, Allison M.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Jackovitz, AM (reprint author), USA, Inst Publ Hlth, Publ Hlth Command, Hlth Effects Res Program, 5158 Blackhawk Rd, Aberdeen Proving Ground, MD 21222 USA. EM allison.m.jackovitz.ctr@us.army.mil FU U.S. Environmental protection Agency Office of Prevention Pesticides and Toxic Substances [DW-21-92355001-1] FX We thank Valerie H. Adams for her thorough review. This study was funded by the U.S. Environmental protection Agency Office of Prevention Pesticides and Toxic Substances through interagency agreement DW-21-92355001-1. NR 12 TC 0 Z9 0 U1 0 U2 2 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 1528-7394 J9 J TOXICOL ENV HEAL A JI J. Toxicol. Env. Health Part A PY 2012 VL 75 IS 6 BP 319 EP 323 DI 10.1080/15287394.2012.668163 PG 5 WC Environmental Sciences; Public, Environmental & Occupational Health; Toxicology SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Toxicology GA 936MF UT WOS:000303593800001 PM 22480169 ER PT J AU DeAngelis, KM Fortney, JL Borglin, S Silver, WL Simmons, BA Hazen, TC AF DeAngelis, Kristen M. Fortney, Julian L. Borglin, Sharon Silver, Whendee L. Simmons, Blake A. Hazen, Terry C. TI Anaerobic Decomposition of Switchgrass by Tropical Soil-Derived Feedstock-Adapted Consortia SO MBIO LA English DT Article ID MICROBIAL COMMUNITY STRUCTURE; DISSIMILATORY NITRATE REDUCTION; RICE PADDY SOIL; FOREST SOILS; BIOGEOCHEMICAL PROCESSES; METHANOGENIC BACTERIA; CELLULOSE DEGRADATION; SP-NOV; IRON; MICROORGANISMS AB Tropical forest soils decompose litter rapidly with frequent episodes of anoxic conditions, making it likely that bacteria using alternate terminal electron acceptors (TEAs) play a large role in decomposition. This makes these soils useful templates for improving biofuel production. To investigate how TEAs affect decomposition, we cultivated feedstock-adapted consortia (FACs) derived from two tropical forest soils collected from the ends of a rainfall gradient: organic matter-rich tropical cloud forest (CF) soils, which experience sustained low redox, and iron-rich tropical rain forest (RF) soils, which experience rapidly fluctuating redox. Communities were anaerobically passed through three transfers of 10 weeks each with switchgrass as a sole carbon (C) source; FACs were then amended with nitrate, sulfate, or iron oxide. C mineralization and cellulase activities were higher in CF-FACs than in RF-FACs. Pyrosequencing of the small-subunit rRNA revealed members of the Firmicutes, Bacteroidetes, and Alphaproteobacteria as dominant. RF- and CF-FAC communities were not different in microbial diversity or biomass. The RF-FACs, derived from fluctuating redox soils, were the most responsive to the addition of TEAs, while the CF-FACs were overall more efficient and productive, both on a per-gram switchgrass and a per-cell biomass basis. These results suggest that decomposing microbial communities in fluctuating redox environments are adapted to the presence of a diversity of TEAs and ready to take advantage of them. More importantly, these data highlight the role of local environmental conditions in shaping microbial community function that may be separate from phylogenetic structure. IMPORTANCE After multiple transfers, we established microbial consortia derived from two tropical forest soils with different native redox conditions. Communities derived from the rapidly fluctuating redox environment maintained a capacity to use added terminal electron acceptors (TEAs) after multiple transfers, though they were not present during the enrichment. Communities derived from lower-redox soils were not responsive to TEA addition but were much more efficient at switchgrass decomposition. Though the communities were different, diversity was not, and both were dominated by many of the same species of clostridia. This reflects the inadequacy of rRNA for determining the function of microbial communities, in this case the retained ability to utilize TEAs that were not part of the selective growth conditions. More importantly, this suggests that microbial community function is shaped by life history, where environmental factors produce heritable traits through natural selection over time, creating variation in the community, a phenomenon not well documented for microbes. C1 [DeAngelis, Kristen M.] Univ Massachusetts, Dept Microbiol, Amherst, MA 01003 USA. [DeAngelis, Kristen M.; Simmons, Blake A.; Hazen, Terry C.] Joint BioEnergy Inst, Microbial Communities Grp, Emeryville, CA USA. [Fortney, Julian L.; Borglin, Sharon; Silver, Whendee L.; Hazen, Terry C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Dept Ecol, Berkeley, CA 94720 USA. [Silver, Whendee L.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. [Simmons, Blake A.] Sandia Natl Labs, Biomass Sci & Convers Technol Dept, Livermore, CA USA. [Hazen, Terry C.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN USA. [Hazen, Terry C.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA. RP DeAngelis, KM (reprint author), Univ Massachusetts, Dept Microbiol, Amherst, MA 01003 USA. EM kristen@post.harvard.edu RI Silver, Whendee/H-1118-2012; Borglin, Sharon/I-1013-2016; Hazen, Terry/C-1076-2012; OI Hazen, Terry/0000-0002-2536-9993; DeAngelis, Kristen/0000-0002-5585-4551 FU Office of Science, Office of Biological and Environmental Research of the U.S. Department of Energy [DE-AC02-05CH11231]; NSF [DEB-0620910]; International Institute of Tropical Forestry (IITF) as part of the Luquillo LTER FX This work was conducted by the Joint BioEnergy Institute and 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. The research was also partially supported by DEB-0620910 from NSF to the Institute of Tropical Ecosystem Studies, University of Puerto Rico, and the International Institute of Tropical Forestry (IITF) as part of the Luquillo LTER program. NR 69 TC 3 Z9 3 U1 5 U2 42 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 2150-7511 J9 MBIO JI mBio PD JAN-FEB PY 2012 VL 3 IS 1 AR e00249-11 DI 10.1128/mBio.00249-11 PG 9 WC Microbiology SC Microbiology GA 933AK UT WOS:000303331400024 ER PT S AU Bollinger, AT Eckstein, JN Dubuis, G Pavuna, D Bozovic, I AF Bollinger, A. T. Eckstein, J. N. Dubuis, G. Pavuna, D. Bozovic, I. BE Teherani, FH Look, DC Rogers, DJ TI Atomic-Layer Engineering of Oxide Superconductors SO OXIDE-BASED MATERIALS AND DEVICES III SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Oxide-Based Materials and Devices III CY JAN 22-25, 2012 CL San Francisco, CA SP SPIE DE superconductivity; cuprates; interface; superlattice; field effect ID HIGH-TEMPERATURE SUPERCONDUCTOR; BILAYER STRUCTURES; INTERFACE SUPERCONDUCTIVITY; TUNNEL-JUNCTIONS; PHASE COHERENCE; COPPER OXIDES; HIGH T(C); LA2-XSRXCUO4; MULTILAYERS; ELECTRONICS AB Molecular beam epitaxy technique has enabled synthesis of atomically smooth thin films, multilayers, and superlattices of cuprates and other complex oxides. Such heterostructures show high temperature superconductivity and enable novel experiments that probe the basic physics of this phenomenon. For example, it was established that high temperature superconductivity and anti-ferromagnetic phases separate on Angstrom scale, while the pseudo-gap state apparently mixes with high temperature superconductivity over an anomalously large length scale (the "Giant Proximity Effect"). We review some recent experiments on such films and superlattices, including X-ray diffraction, atomic force microscopy, angle-resolved time of flight ion scattering and recoil spectroscopy, transport measurements, high-resolution transmission electron microscopy, resonant X-ray scattering, low-energy muon spin resonance, and ultrafast photo-induced reflection high energy electron diffraction. The results include an unambiguous demonstration of strong coupling of in-plane charge excitations to out-of-plane lattice vibrations, a discovery of interface high temperature superconductivity that occurs in a single CuO2 plane, evidence for local pairs, and establishing tight limits on the temperature range of superconducting fluctuations. C1 [Bollinger, A. T.; Dubuis, G.; Bozovic, I.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Bollinger, AT (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RI Dubuis, Guy/A-6849-2012 OI Dubuis, Guy/0000-0002-8199-4953 NR 39 TC 0 Z9 0 U1 3 U2 20 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8906-7 J9 PROC SPIE PY 2012 VL 8263 AR 82631C DI 10.1117/12.914062 PG 19 WC Materials Science, Multidisciplinary; Optics; Physics, Applied SC Materials Science; Optics; Physics GA BZY52 UT WOS:000303381200031 ER PT S AU Lee, SH Xu, J AF Lee, Sang Hyun Xu, Jun BE Teherani, FH Look, DC Rogers, DJ TI Morphological effects on optical and electrical properties of ZnO nanostructures SO OXIDE-BASED MATERIALS AND DEVICES III SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Oxide-Based Materials and Devices III CY JAN 22-25, 2012 CL San Francisco, CA SP SPIE DE morphology; ZnO; nanocone; solar cells; light confinement; charge transport AB Morphology control of semiconductor nanostructures is of great interest in recent years owing to their unique capabilities in achieving desired chemical and physical properties as well as enabling great potential in electronic and optoelectronic applications. In this paper, we review our recent study on morphological control of ZnO nanocones and how the optical and electrical properties of such nanostructure-based photovoltaic solar cells are affected. The nanocone shape is obtained by altering the ratio of oxygen to argon gas during thermal chemical vapor deposition. The nanocones grown on Si substrates show antireflective properties in a broad spectral range. We further found that incident light was confined in the nanocones, which enhances the antireflective properties through multi-reflection/absorption. The performance dependency of a ZnO-CdTe solar cell on the morphology of ZnO was explored by introducing the nanocones. Small junction area and strong electric field at the tip of nanocones contribute to effective charge transport across the heterojunction, resulting in improved the conversion efficiency of solar cells. C1 [Lee, Sang Hyun; Xu, Jun] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Lee, SH (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. EM lees3@ornl.gov; xuj2@ornl.gov NR 17 TC 0 Z9 0 U1 0 U2 10 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8906-7 J9 PROC SPIE PY 2012 VL 8263 AR 82631H DI 10.1117/12.910950 PG 7 WC Materials Science, Multidisciplinary; Optics; Physics, Applied SC Materials Science; Optics; Physics GA BZY52 UT WOS:000303381200033 ER PT S AU Schleife, A Bechstedt, F AF Schleife, Andre Bechstedt, Friedhelm BE Teherani, FH Look, DC Rogers, DJ TI Real-structure effects: Absorption edge of MgxZn1-xO, CdxZn1-xO, and n-type ZnO from ab-initio calculations SO OXIDE-BASED MATERIALS AND DEVICES III SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Oxide-Based Materials and Devices III CY JAN 22-25, 2012 CL San Francisco, CA SP SPIE DE real-structure effects; ab initio electronic structure methods; fundamental band gaps; optical absorption; alloy; degenerate electron gas ID TRANSPARENT CONDUCTING OXIDES; THIN-FILMS; BAND-GAP; SEMICONDUCTORS; ALLOYS; CDO; MGO AB The continuously increasing power of modern supercomputers renders the application of more and more accurate parameter-free models to systems of increasing complexity feasible. Consequently, it becomes possible to even treat different real-structure effects such as alloying or n-doping in systems like the technologically important transparent conducting oxides. In this paper we outline how we previously used a combination of quasiparticle calculations and a cluster expansion scheme to calculate the fundamental band gap of MgxZn1-xO and CdxZn1-xO alloys. We discuss the results in comparison to values for In2O3, SnO2, SnO, and SiO2. In addition, we discuss our extension of the Bethe-Salpeter approach that has been used to study the interplay of excitonic effects and doping in n-type ZnO. The dependence of the Burstein-Moss shift on the free-carrier concentration is analyzed. C1 [Schleife, Andre] Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA. RP Schleife, A (reprint author), Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA. EM a.schleife@llnl.gov; bech@ifto.physik.uni-jena.de NR 48 TC 3 Z9 3 U1 0 U2 7 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8906-7 J9 PROC SPIE PY 2012 VL 8263 AR 826309 DI 10.1117/12.910840 PG 6 WC Materials Science, Multidisciplinary; Optics; Physics, Applied SC Materials Science; Optics; Physics GA BZY52 UT WOS:000303381200006 ER PT J AU Schmidt, RD Case, ED Ni, JE Sakamoto, JS Trejo, RM Lara-Curzio, E Payzant, EA Kirkham, MJ Peascoe-Meisner, RA AF Schmidt, Robert D. Case, Eldon D. Ni, Jennifer E. Sakamoto, Jeffrey S. Trejo, Rosa M. Lara-Curzio, Edgar Payzant, E. Andrew Kirkham, Melanie J. Peascoe-Meisner, Roberta A. TI The temperature dependence of thermal expansion for p-type Ce0.9Fe3.5Co0.5Sb12 and n-type Co0.95Pd0.05Te0.05Sb3 skutterudite thermoelectric materials SO PHILOSOPHICAL MAGAZINE LA English DT Article DE thermal expansion; X-ray diffraction; inclusion; thermoelectric; skutterudite ID SURFACE-LIMITED MICROCRACKS; EFFECTIVE YOUNGS MODULUS; FILLED SKUTTERUDITES; GRAIN-SIZE; MECHANICAL-PROPERTIES; BRITTLE MATERIALS; SOLID-SOLUTIONS; CERAMICS; BEHAVIOR; WET AB During waste heat recovery applications, thermoelectric (TE) materials experience thermal gradients and thermal transients, which produce stresses that scale with the TE material's coefficient of thermal expansion (CTE). Thus, the temperature-dependent CTE is an important parameter for the design of mechanically robust TE generators. For three skutterudite thermoelectric compositions, n-type Co0.95Pd0.05Te0.05Sb3 (with and without 0.1 at. % cerium doping) and p-type Ce0.9Fe3.5Co0.5Sb12, the CTE was measured using two methods, i.e. X-ray diffraction on powder and bulk specimens and dilatometry on bulk specimens. Each bulk specimen was hot pressed using powders milled from cast ingots. Between 300 K and 600 K, the mean CTE values were 9.8-10.3 x 10(-6) K-1 for the non-cerium-doped n-type, 11.6 x 10(-6) K-1 for the 0.1 at. % cerium-doped n-type and from 12.7 to 13.3 x 10(-6) K-1 for the p-type. In the literature, similar CTE values are reported for other Sb-based skutterudites. For temperatures >600 K, an unrecovered dilatational strain (perhaps due to bloating) was observed, which may impact applications. Also, the submicron particle sizes generated by wet milling were pyrophoric; thus, during both processing and characterization, exposure of the powders to oxygen should be limited. C1 [Schmidt, Robert D.; Case, Eldon D.; Ni, Jennifer E.; Sakamoto, Jeffrey S.] Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. [Trejo, Rosa M.; Lara-Curzio, Edgar; Payzant, E. Andrew; Kirkham, Melanie J.] Oak Ridge Natl Lab, High Temp Mat Lab, Oak Ridge, TN 37831 USA. [Peascoe-Meisner, Roberta A.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Case, ED (reprint author), Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. EM casee@egr.msu.edu RI Payzant, Edward/B-5449-2009; Kirkham, Melanie/B-6147-2011; Schmidt, Robert/I-8072-2016 OI Payzant, Edward/0000-0002-3447-2060; Kirkham, Melanie/0000-0001-8411-9751; Schmidt, Robert/0000-0002-8838-8999 FU US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001054]; US Department of Energy [DE-FC26-04NT42281]; US Department of Energy, Office of Energy Efficiency and Renewable Energy FX Work performed after September 2010, a part of the "Revolutionary Materials for Solid State Energy Conversion Center," an Energy Frontiers Research Center, was funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under award number DE-SC0001054. Research prior to August 2010 was supported by via US Department of Energy Grant DE-FC26-04NT42281. CTE and XRD measurements were conducted through the Oak Ridge National Laboratory's High Temperature Materials Laboratory User Program, sponsored by the US Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. NR 96 TC 7 Z9 7 U1 0 U2 27 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 J9 PHILOS MAG JI Philos. Mag. PY 2012 VL 92 IS 10 BP 1261 EP 1286 DI 10.1080/14786435.2011.644815 PG 26 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 936FX UT WOS:000303577400006 ER PT J AU Rajbanshi, A Custelcean, R AF Rajbanshi, Arbin Custelcean, Radu TI Structure and selectivity trends in crystalline urea-functionalised anion-binding capsules SO SUPRAMOLECULAR CHEMISTRY LA English DT Article; Proceedings Paper CT 6th International Symposium of Macrocyclic and Supramolecular Chemistry (ISMSC) CY JUL 03-07, 2011 CL Brighton, ENGLAND DE anion recognition; crystal engineering; hydrogen bonding; self-assembled capsules ID METAL-ORGANIC FRAMEWORKS; SULFATE SEPARATION; COORDINATION; CAVITIES AB A tripodal trisurea receptor (L1) persistently self-assembles with various divalent oxoanion salts MnX (M = Na, K, Mg, Ca, Cd; X = SO42-, SO32-, SeO42-), CrO42-) into isomorphous series of crystalline frameworks in three different compositions: MX(L1)(2)(H2O)(6) (M = Mg, Ca, Cd) (1), Na2X(L1)(2)(H2O)(4) (2) and K2X(L-1)(2)(H2O)(2) (3). Single-crystal X-ray structural analysis revealed that all three series of structures adopt a NaCl-type topology, consisting of alternating anionic X(L1)(2)(2-) capsules and M(H2O)(6)(2+), Na-2(H2O)(4)(2+) or K-2(H2O)(2)(2+) hydrated cations. The capsules provide a complementary environment to tetrahedral oxoanions via 12 hydrogen bonds from six urea groups lining the cavities of the capsules. The persistent formation of the capsules facilitated the investigation of structural trends and structure-selectivity relationships across series 1-3. First, it was found that the size of the capsules is relatively unresponsive to the change in the encapsulated anion, resulting in good shape and size recognition in the separation of anions by competitive crystallisations. Second, it was found that the size of the capsules varies linearly with the size of the external cation, which provides a way for tuning the anion encapsulation selectivity. However, no straightforward dependence was found between the size of the capsules and the relative selectivity for different-sized tetrahedral oxoanions in competitive crystallisations. C1 [Rajbanshi, Arbin; Custelcean, Radu] 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 and Biosciences, Office of Basic Energy Sciences, US Department of Energy FX This research was sponsored by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, US Department of Energy. NR 32 TC 7 Z9 7 U1 0 U2 8 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1061-0278 EI 1029-0478 J9 SUPRAMOL CHEM JI Supramol. Chem. PY 2012 VL 24 IS 1 BP 65 EP 71 DI 10.1080/10610278.2011.622387 PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA 936CU UT WOS:000303569300009 ER PT J AU Bill, NL Kim, DS Kim, SK Park, JS Lynch, VM Young, NJ Hay, BP Yang, YJ Anslyn, EV Sessler, JL AF Bill, Nathan L. Kim, Dae-Sik Kim, Sung Kuk Park, Jung Su Lynch, Vincent M. Young, Neil J. Hay, Benjamin P. Yang, Youjun Anslyn, Eric V. Sessler, Jonathan L. TI Oxoanion recognition by benzene-based tripodal pyrrolic receptors SO SUPRAMOLECULAR CHEMISTRY LA English DT Article; Proceedings Paper CT 6th International Symposium of Macrocyclic and Supramolecular Chemistry (ISMSC) CY JUL 03-07, 2011 CL Brighton, ENGLAND DE anion receptors; dihydrogen phosphate; hydrogen sulphate; X-ray structure; theoretical calculations ID CHIRAL MOLECULAR RECOGNITION; SULFATE-BINDING PROTEIN; ANION RECOGNITION; ARTIFICIAL RECEPTORS; SYNTHETIC RECEPTORS; HYDROGEN-BONDS; SENSORS; DERIVATIVES; HIGHLIGHTS; CHEMISTRY AB Two new tripodal receptors based on pyrrole-and dipyrromethane-functionalised derivatives of a sterically geared precursor, 1,3,5-tris(aminomethyl)-2,4,6-triethylbenzene, are reported; these systems, compounds 1 and 2, display high affinity and selectivity for tetrahedral anionic guests, in particular dihydrogen phosphate, pyrophosphate and hydrogen sulphate, in acetonitrile as inferred from isothermal titration calorimetry measurements. Support for the anion-binding ability of these systems comes from theoretical calculations and a single-crystal X-ray diffraction structure of the 2:2 (host:guest) dihydrogen phosphate complex is obtained in the case of the pyrrole-based receptor system, 1. C1 [Bill, Nathan L.; Kim, Dae-Sik; Kim, Sung Kuk; Park, Jung Su; Lynch, Vincent M.; Yang, Youjun; Anslyn, Eric V.; Sessler, Jonathan L.] Univ Texas Austin, Dept Chem & Biochem, Inst Cellular & Mol Biol, Austin, TX 78712 USA. [Sessler, Jonathan L.] Yonsei Univ, Dept Chem, Seoul 120749, South Korea. [Young, Neil J.; Hay, Benjamin P.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Sessler, JL (reprint author), Univ Texas Austin, Dept Chem & Biochem, Inst Cellular & Mol Biol, Austin, TX 78712 USA. EM sessler@mail.utexas.edu OI Bill, Nathan/0000-0001-9432-3182 FU U.S. Department of Energy (DOE) [DE-FG02-01ER15186]; Korea Research Foundation by the Korean Government (MOEHRD) [KRF-2007-357-C00061]; National Science Foundation [0741973]; Robert A. Welch Foundation [F-1018]; Korean WCU [R32-2010-000-10217-0]; Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. DOE at Oak Ridge National Laboratory FX This work was supported by the U.S. Department of Energy (DOE) (grant no. DE-FG02-01ER15186 to J.L.S), a Korea Research Foundation Grant provided by the Korean Government (MOEHRD; KRF-2007-357-C00061 to D.-S.K.), the National Science Foundation (grant no. 0741973 for the X-ray diffractometer), the Robert A. Welch Foundation (grant no. F-1018 to J.L.S.) and the Korean WCU programme (grant no. R32-2010-000-10217-0). BPH and NJY acknowledge support from the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. DOE at Oak Ridge National Laboratory. NR 47 TC 8 Z9 8 U1 3 U2 29 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1061-0278 EI 1029-0478 J9 SUPRAMOL CHEM JI Supramol. Chem. PY 2012 VL 24 IS 1 BP 72 EP 76 DI 10.1080/10610278.2011.622392 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA 936CU UT WOS:000303569300010 ER PT J AU Velarde, MC Flynn, JM Day, NU Melov, S Campisi, J AF Velarde, Michael C. Flynn, James M. Day, Nicholas U. Melov, Simon Campisi, Judith TI Mitochondrial oxidative stress caused by Sod2 deficiency promotes cellular senescence and aging phenotypes in the skin SO AGING-US LA English DT Article DE DNA damage; epidermal differentiation; knock-out mouse model; reactive oxygen species (ROS); superoxide ID DNA-DAMAGE RESPONSE; HUMAN EPIDERMAL-KERATINOCYTES; ONCOGENE-INDUCED SENESCENCE; SUPEROXIDE-DISMUTASE; HUMAN-CELLS; IN-VITRO; TRIGGERS SENESCENCE; HUMAN FIBROBLASTS; FREE-RADICALS; MUTANT MICE AB Cellular senescence arrests the proliferation of mammalian cells at risk for neoplastic transformation, and is also associated with aging. However, the factors that cause cellular senescence during aging are unclear. Excessive reactive oxygen species (ROS) have been shown to cause cellular senescence in culture, and accumulated molecular damage due to mitochondrial ROS has long been thought to drive aging phenotypes in vivo. Here, we test the hypothesis that mitochondrial oxidative stress can promote cellular senescence in vivo and contribute to aging phenotypes in vivo, specifically in the skin. We show that the number of senescent cells, as well as impaired mitochondrial (complex II) activity increase in naturally aged mouse skin. Using a mouse model of genetic Sod2 deficiency, we show that failure to express this important mitochondrial anti-oxidant enzyme also impairs mitochondrial complex II activity, causes nuclear DNA damage, and induces cellular senescence but not apoptosis in the epidermis. Sod2 deficiency also reduced the number of cells and thickness of the epidermis, while increasing terminal differentiation. Our results support the idea that mitochondrial oxidative stress and cellular senescence contribute to aging skin phenotypes in vivo. C1 [Velarde, Michael C.; Flynn, James M.; Day, Nicholas U.; Melov, Simon; Campisi, Judith] Buck Inst Res Aging, Novato, CA 94945 USA. [Campisi, Judith] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Campisi, J (reprint author), Buck Inst Res Aging, Novato, CA 94945 USA. EM jcampisi@lbl.gov FU National Institutes of Health, National Institute on Aging [P01-AG025901, T32-AG000266] FX We thank Pierre-Yves Desprez for critically reading the manuscript, Marco Demaria for providing normal primary MEFs, and Hannah Tierney for help in organizing figures. This work was funded by research (P01-AG025901) and training (T32-AG000266) grants from the National Institutes of Health, National Institute on Aging. The authors declare no competing interests. NR 68 TC 74 Z9 83 U1 2 U2 18 PU IMPACT JOURNALS LLC PI ALBANY PA 6211 TIPTON HOUSE, STE 6, ALBANY, NY 12203 USA SN 1945-4589 J9 AGING-US JI Aging-US PD JAN PY 2012 VL 4 IS 1 BP 3 EP 12 PG 10 WC Cell Biology SC Cell Biology GA 931SM UT WOS:000303239600003 PM 22278880 ER PT J AU Hudak, JE Barfield, RM de Hart, GW Grob, P Nogales, E Bertozzi, CR Rabuka, D AF Hudak, Jason E. Barfield, Robyn M. de Hart, Gregory W. Grob, Patricia Nogales, Eva Bertozzi, Carolyn R. Rabuka, David TI Synthesis of Heterobifunctional Protein Fusions Using Copper-Free Click Chemistry and the Aldehyde Tag SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE antibodies; bioorganic chemistry; click chemistry; oximes; proteins ID RECOMBINANT PROTEINS; CANCER-THERAPY; ANTIBODY; CONJUGATION; CHALLENGES; ENZYME; CYCLOADDITIONS; GENERATION; MECHANISM; GLYCANS C1 [Hudak, Jason E.; Bertozzi, Carolyn R.] Univ Calif Berkeley, Dept Chem, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Barfield, Robyn M.; de Hart, Gregory W.; Rabuka, David] Redwood Biosci Inc, Emeryville, CA 94608 USA. [Grob, Patricia; Nogales, Eva] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Mol & Cell Biol, Howard Hughes Med Inst, Berkeley, CA 94720 USA. RP Bertozzi, CR (reprint author), Univ Calif Berkeley, Dept Chem, Howard Hughes Med Inst, Berkeley, CA 94720 USA. EM crb@berkeley.edu; drabuka@redwoodbioscience.com FU NIH [1RC1EB010344-01, GM59907]; NSF FX We thank Prof. Zev Gartner, Ellen Sletten, Brian Belardi, and Brian Carlson for materials, discussion, and manuscript critique. This work was funded by grants from the NIH to D.R. (1RC1EB010344-01) and C.R.B. (GM59907). J.E.H. was supported by an NSF predoctoral fellowship. NR 56 TC 77 Z9 78 U1 2 U2 77 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 17 BP 4161 EP 4165 DI 10.1002/anie.201108130 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA 928RN UT WOS:000303001000032 PM 22407566 ER PT J AU Xiao, LH Wei, L Liu, C He, Y Yeung, ES AF Xiao, Lehui Wei, Lin Liu, Chang He, Yan Yeung, Edward S. TI Unsynchronized Translational and Rotational Diffusion of Nanocargo on a Living Cell Membrane SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE gold nanorods; nanocargos; orientational imaging; plasmonic nanoparticles; single-nanoparticle tracking ID ORIENTATION SENSORS; GOLD NANOPARTICLES; MICROSCOPY; NANORODS; DELIVERY; TRACKING C1 [Xiao, Lehui; Liu, Chang; Yeung, Edward S.] Iowa State Univ, Ames Lab, US Dept Energy, Ames, IA 50011 USA. [Xiao, Lehui; Wei, Lin; He, Yan; Yeung, Edward S.] Hunan Univ, State Key Lab Chemo Biosensing & Chemometr, Coll Chem & Chem Engn, Coll Biol, Changsha 410082, Hunan, Peoples R China. RP Yeung, ES (reprint author), Iowa State Univ, Ames Lab, US Dept Energy, Ames, IA 50011 USA. EM yeung@ameslab.gov RI Liu, Chang/F-5472-2011; OI Liu, Chang/0000-0003-0508-4357 FU Iowa State University [DE-AC02-07CH11358]; Director of Science, Office of Basic Energy Science, Division of Chemical Sciences; University of British Columbia, Canada FX The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. This work was supported by the Director of Science, Office of Basic Energy Science, Division of Chemical Sciences. C.L. was partially supported by the University of British Columbia, Canada. We thank Dr. Ning Fang for providing the dual-view module and the CCD camera. NR 17 TC 27 Z9 28 U1 2 U2 33 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 17 BP 4181 EP 4184 DI 10.1002/anie.201108647 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 928RN UT WOS:000303001000036 PM 22431379 ER PT J AU Tian, YM Busani, T Uyeda, GH Martin, KE van Swol, F Medforth, CJ Montano, GA Shelnutt, JA AF Tian, Yongming Busani, Tito Uyeda, Gregory H. Martin, Kathleen E. van Swol, Frank Medforth, Craig J. Montano, Gabriel A. Shelnutt, John A. TI Hierarchical cooperative binary ionic porphyrin nanocomposites SO CHEMICAL COMMUNICATIONS LA English DT Article ID CARBON-DIOXIDE; REDUCTION AB Cooperative binary ionic (CBI) solids comprise a versatile new class of opto-electronic and catalytic materials consisting of ionically self-assembled pairs of organic anions and cations. Herein, we report CBI nanocomposites formed by growing nanoparticles of one type of porphyrin CBI solid onto a second porphyrin CBI substructure with complementary functionality. C1 [Tian, Yongming; Martin, Kathleen E.; van Swol, Frank; Shelnutt, John A.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. [Tian, Yongming] New Mexico Inst Min & Technol, Dept Mat Engn, Socorro, NM 87801 USA. [Busani, Tito] Univ Nova Lisboa, CENIMAT I3N, Dept Ciencia Mat, Fac Ciencias & Tecnol, P-2829516 Caparica, Portugal. [Busani, Tito] CEMOP UNINOVA, P-2829516 Caparica, Portugal. [Busani, Tito; Martin, Kathleen E.; van Swol, Frank; Medforth, Craig J.] Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87106 USA. [Busani, Tito; Martin, Kathleen E.; van Swol, Frank; Medforth, Craig J.] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87106 USA. [Busani, Tito; Martin, Kathleen E.; van Swol, Frank; Medforth, Craig J.] Univ New Mexico, Dept Biol, Albuquerque, NM 87106 USA. [Uyeda, Gregory H.; Montano, Gabriel A.] Los Alamos Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. [Medforth, Craig J.] Univ Porto, Fac Ciencias, REQUIMTE Dept Quim & Bioquim, P-4169007 Oporto, Portugal. [Shelnutt, John A.] Univ Georgia, Dept Chem, Athens, GA 30602 USA. RP Shelnutt, JA (reprint author), Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. EM jasheln4@gmail.com RI Medforth, Craig/D-8210-2013; REQUIMTE, AL/H-9106-2013; Chaves, Pedro/K-1288-2013; REQUIMTE, FMN/M-5611-2013; REQUIMTE, UCIBIO/N-9846-2013; Tian, Yongming/B-9720-2009 OI Medforth, Craig/0000-0003-3046-4909; FU United States Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering.; Fundacao para a Ciencia e a Tecnologia, Portugal; Marie Curie Action Cofund; U.S. Department of Energy [DE-AC52-06NA25396]; United States Department of Energy's National Nuclear Security Administration [DEAC04-94AL85000] FX Research supported by the United States Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. CJM is the recipient of a Marie Curie Fellowship from the Fundacao para a Ciencia e a Tecnologia, Portugal and the Marie Curie Action Cofund. 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. Los Alamos National Laboratory, an affirmative action equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52-06NA25396. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DEAC04-94AL85000. NR 13 TC 14 Z9 14 U1 0 U2 31 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 40 BP 4863 EP 4865 DI 10.1039/c2cc30845b PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 930GL UT WOS:000303125600021 PM 22497007 ER PT J AU Miller, GH Trebotich, D AF Miller, Gregory H. Trebotich, David TI AN EMBEDDED BOUNDARY METHOD FOR THE NAVIER-STOKES EQUATIONS ON A TIME-DEPENDENT DOMAIN SO COMMUNICATIONS IN APPLIED MATHEMATICS AND COMPUTATIONAL SCIENCE LA English DT Article DE Navier-Stokes; embedded boundary; finite volume; moving domain ID HYPERBOLIC CONSERVATION-LAWS; CARTESIAN GRID METHOD; INCOMPRESSIBLE VISCOUS FLOWS; IMMERSED INTERFACE METHOD; PROJECTION METHOD; MOVING BOUNDARIES; HEAT-EQUATION; 2ND-ORDER; FLUID AB We present a new conservative Cartesian grid embedded boundary method for the solution of the incompressible Navier-Stokes equations in a time-dependent domain. It is a Godunov-projection fractional step scheme in which hyperbolic advection and a variety of implicit and explicit Helmholtz operations are performed on time-stationary domains. The transfer of data from one fixed domain to another uses third-order interpolation. The method is second order accurate in L-1 and first order in L-infinity. The algorithm is verified on flow geometries with prescribed boundary motion. C1 [Miller, Gregory H.] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Trebotich, David] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Appl Numer Algorithms Grp, Berkeley, CA 94720 USA. RP Miller, GH (reprint author), Univ Calif Davis, Dept Chem Engn & Mat Sci, 1 Shields Ave, Davis, CA 95616 USA. EM grgmiller@ucdavis.edu; treb@lbl.gov FU National Science Foundation [DMS-0810939]; Center for Nanoscale Control of Geologic CO2, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Office of Advanced Scientific Computing [DE-AC02-05CH11231]; DOE [DE-SC0001981] FX This material is based upon work supported by the National Science Foundation under grant number DMS-0810939, and is supported as part of the Center for Nanoscale Control of Geologic CO2, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing, under Award Number DE-AC02-05CH11231, and by DOE grant number DE-SC0001981. NR 40 TC 10 Z9 10 U1 2 U2 9 PU MATHEMATICAL SCIENCE PUBL PI BERKELEY PA UNIV CALIFORNIA, DEPT MATHEMATICS, BERKELEY, CA 94720-3840 USA SN 1559-3940 EI 2157-5452 J9 COMM APP MATH COM SC JI Commun. Appl. Math. Comput. Sci. PY 2012 VL 7 IS 1 BP 1 EP 31 DI 10.2140/camcos.2012.7.1 PG 31 WC Mathematics, Applied; Physics, Mathematical SC Mathematics; Physics GA 930GK UT WOS:000303125500001 ER PT J AU Burrows, AD Mahon, MF Raithby, PR Warren, AJ Teat, SJ Warren, JE AF Burrows, Andrew D. Mahon, Mary F. Raithby, Paul R. Warren, Anna J. Teat, Simon J. Warren, John E. TI The effect of carboxylate and N,N '-ditopic ligand lengths on the structures of copper and zinc coordination polymers SO CRYSTENGCOMM LA English DT Article ID METAL-ORGANIC FRAMEWORKS; BENZOATE-PYRAZINE; POROUS MATERIALS; CO2 ADSORPTION; CRYSTAL; MOLECULES; HOST; CU; MICROPOROSITY; INCLUSION AB A series of one-dimensional coordination polymers with parallel chains has been prepared by linking together M-2(O2CR)(4) paddle wheel units, where M is Cu or Zn and RCO2- is biphenyl-4-carboxylate or 4-iodobenzoate, with pyrazine (pyz), 2-aminopyrazine (apyz) or 1,4-diazabicyclo[2.2.2]octane (dabco) bridging ligands. The longer length of the substituent in biphenyl-4-carboxylate (bpc) allows for greater separation of the chains in [Cu-2(bpc)(4)(pyz)]center dot 3.8BzOH 1 than has been previously observed in related benzoate compounds, leading to the formation of larger channels within the structure. In [Cu-2(bpc)(4)(dabco)]center dot BzOH 2 and [Zn-2(bpc)(4)(dabco)]center dot 2DMF 3, neighbouring chains are offset relative to each other, enabling them to pack more efficiently and reducing the channel width from that seen in 1. For the 4-iodobenzoate (ibz) compounds [Cu-2(ibz)(4)(pyz)] 4, [Cu-2(ibz)(4)(apyz)]center dot 2BzOH 5 and [Zn-2(ibz)(4)(dabco)]center dot 3.25DMF 6, the chains are closer together than in the bpc compounds, and again when the neighbouring chains are offset with respect to each other, they are able to pack more efficiently. When similar reactions were carried out using 4,4'-bipyridyl (4,4'-bipy) as the bridging ligand, the products were very different. [Cu(bpc)(2)(4,4'-bipy)(BzOH)(2)]center dot 2BzOH 7, [Zn(bpc)(2)(4,4'-bipy)] 8 and [Zn(ibz)(2)(4,4'-bipy)] 9 all have structures in which single metal centres, as opposed to M-2(O2CR)(4) dimers, are bridged into chains by the ditopic linker ligand, and the chains pack efficiently without forming channels. C1 [Burrows, Andrew D.; Mahon, Mary F.; Raithby, Paul R.; Warren, Anna J.] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England. [Teat, Simon J.] Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA. [Warren, John E.] CLRC Daresbury Lab, Warrington WA4 4AD, Cheshire, England. RP Burrows, AD (reprint author), Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England. RI Warren, John/B-5219-2008; Raithby, Paul/N-7997-2014 OI Warren, John/0000-0002-8755-7981; Raithby, Paul/0000-0002-2944-0662 FU EPSRC; Cambridge Crystallographic Data Centre FX The EPSRC and the Cambridge Crystallographic Data Centre are thanked for financial support. PRR is grateful to the EPSRC for the award of a Senior Fellowship. NR 30 TC 21 Z9 21 U1 1 U2 18 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 2012 VL 14 IS 10 BP 3658 EP 3666 DI 10.1039/c2ce06709a PG 9 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 930UY UT WOS:000303168700045 ER PT J AU Carraher, JM Pestovsky, O Bakac, A AF Carraher, Jack M. Pestovsky, Oleg Bakac, Andreja TI Transition metal ion-assisted photochemical generation of alkyl halides and hydrocarbons from carboxylic acids SO DALTON TRANSACTIONS LA English DT Article ID AQUEOUS-SOLUTION; PHOTO-DECARBOXYLATION; RELATIVE REACTIVITIES; ETHYL RADICALS; SH2 ATTACK; COMPLEXES; OXIDATION; IRON(III); KINETICS; CHLORIDE AB Near-UV photolysis of aqueous solutions of propionic acid and aqueous Fe3+ in the absence of oxygen generates a mixture of hydrocarbons (ethane, ethylene and butane), carbon dioxide, and Fe2+. The reaction becomes mildly catalytic (about five turnovers) in the presence of oxygen which converts a portion of alkyl radicals to oxidizing intermediates that reoxidize Fe2+. The photochemistry in the presence of halide ions (X- = Cl-, Br-) generates ethyl halides via halogen atom abstraction from FeXn3-n by ethyl radicals. Near-quantitative yields of C2H5X are obtained at >= 0.05 M X-. Competition experiments with Co(NH3)(5)Br2+ provided kinetic data for the reaction of ethyl radicals with FeCl2+ (k = (4.0 + 0.5) x 10(6) M-1 s(-1)) and with FeBr2+ (k = (3.0 + 0.5) x 10(7) M-1 s(-1)). Photochemical decarboxylation of propionic acid in the presence of Cu2+ generates ethylene and Cu+. Longer-chain acids also yield alpha olefins as exclusive products. These reactions become catalytic under constant purge with oxygen which plays a dual role. It reoxidizes Cu+ to Cu2+, and removes gaseous olefins to prevent accumulation of Cu+(olefin) complexes and depletion of Cu2+. The results underscore the profound effect that the choice of metal ions, the medium, and reaction conditions exert on the photochemistry of carboxylic acids. C1 [Bakac, Andreja] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Bakac, A (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA. EM bakac@ameslab.gov FU US Department of Energy [DE-AC02-07CH11358] FX We are thankful to Dr Stephen Veysey for his assistance with GCMS experiments. This manuscript has been authored under Contract No. DE-AC02-07CH11358 with the US Department of Energy. NR 56 TC 4 Z9 4 U1 1 U2 21 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 J9 DALTON T JI Dalton Trans. PY 2012 VL 41 IS 19 BP 5974 EP 5980 DI 10.1039/c2dt30210a PG 7 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 930UI UT WOS:000303166800031 PM 22476085 ER PT J AU Ferrier, M Weck, PF Poineau, F Kim, E Stebbins, A Ma, LZ Sattelberger, AP Czerwinski, KR AF Ferrier, Maryline Weck, Philippe F. Poineau, Frederic Kim, Eunja Stebbins, Alan Ma, Longzhou Sattelberger, Alfred P. Czerwinski, Kenneth R. TI First evidence for the formation of technetium oxosulfide complexes: synthesis, structure and characterization SO DALTON TRANSACTIONS LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; TRANSITION-METAL SULFIDES; LOW-TEMPERATURE SYNTHESIS; FINE-STRUCTURE; DENSITY; THIOMOLYBDATES; SPECIATION; CHEMISTRY; REAGENTS; SPECTRA AB The reaction of tetrabutylammonium pertechnetate with bis(trimethylsilyl) sulfide in solution was studied by UV-Visible spectroscopy and mass spectrometry. Experimental results and density functional calculations provide the first evidence for the formation of a TcO3S- precursor. Larger scale synthesis afforded a solid that was characterized by EDX and XANES spectroscopy. XANES showed the presence of technetium in tetravalent state. EDX indicated the solid contained technetium, sulfur and oxygen. C1 [Weck, Philippe F.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Ferrier, Maryline; Poineau, Frederic; Stebbins, Alan; Czerwinski, Kenneth R.] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. [Kim, Eunja] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. [Ma, Longzhou] Univ Nevada, Harry Reid Ctr Environm Studies, Las Vegas, NV 89154 USA. [Sattelberger, Alfred P.] Argonne Natl Lab, Energy Engn & Syst Anal Directorate, Argonne, IL 60439 USA. [Stebbins, Alan] Univ Massachusetts, Dept Chem, Amherst, MA 01003 USA. RP Weck, PF (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM pfweck@sandia.gov OI , Philippe/0000-0002-7610-2893; Stebbins, Alan/0000-0002-6708-4531 FU US Department of Energy [DE-AC07-05ID14517, 0089445, DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-05CH11231]; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Funding for this research was provided by a subcontract through Battelle 0089445 from the US Department of Energy, agreement No. DE-AC07-05ID14517. Part of this work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-05CH11231. Sandia National Laboratories is a multiprogram laboratory 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. 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 Dr Sungsik Lee the coordinator of the beamline 12-BM at the APS facility and Dr David Sassani (Sandia National Laboratories) for his helpful and constructive comments. NR 39 TC 8 Z9 8 U1 2 U2 20 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 J9 DALTON T JI Dalton Trans. PY 2012 VL 41 IS 20 BP 6291 EP 6298 DI 10.1039/c2dt30063j PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 933UX UT WOS:000303390100032 PM 22495730 ER PT S AU Paolone, A Palumbo, O Rispoli, P Cantelli, R Ronnebro, E Luedtke, A Chandra, D AF Paolone, A. Palumbo, O. Rispoli, P. Cantelli, R. Roennebro, E. Luedtke, A. Chandra, D. BE Schaller, R Mari, D TI Release of Tetrahydrofuran, Structural Phase Transitions and Dynamic Relaxation Processes in Ca(BH4)(2) SO INTERNAL FRICTION AND MECHANICAL SPECTROSCOPY SE Solid State Phenomena LA English DT Proceedings Paper CT 16th International Conference on Internal Friction and Mechanical Spectroscopy (ICIFMS-16) CY JUL 03-08, 2011 CL Lausanne, SWITZERLAND DE hydrogen storage materials; calcium borohydride; adduct release; structural phase transitions; relaxation processes ID CALCIUM BOROHYDRIDE; ANELASTIC SPECTROSCOPY; HYDROGEN STORAGE; CHEMICAL-REACTIONS; CRYSTAL-STRUCTURES; AMMONIA BORANE; DECOMPOSITION; TRANSFORMATIONS; DIFFRACTION; NEUTRON AB Various calcium borohydride samples were investigated by means of combined measurements of thermogravimetry and mass spectrometry, and anelastic spectroscopy. On heating, the release of 2-5% tetrahydrofuran (THF) is detected in all the samples at temperatures below similar to 480 K, even in those which were previously thermally treated, according to procedures known from the literature, in order to remove the solvent. Dehydrogenation takes place above 480 K. Above room temperature the temperature dependence of the Young modulus of Ca(BH4)(2) clearly monitors the release of THF and two irreversible structural phase transitions: from the alpha to the alpha' phase around 460 K and from the alpha' to the beta phase, nearly completely evolved around 590 K. Moreover, the coefficient of elastic energy dissipation presents two dynamic processes below room temperature; a peak around 120 K characterized by an activation energy of 0.20 eV and a pre-exponential factor typical of atom-cluster relaxations, that we attributed to the dynamics of THF molecules retained in the borohydride lattice, and a peak around 200 K, possibly due to the relaxation of H vacancies. C1 [Paolone, A.; Palumbo, O.; Rispoli, P.; Cantelli, R.] Univ Roma La Sapienza, Dipartimento Fis, Piazzale A Moro 2, I-00185 Rome, Italy. [Paolone, A.; Palumbo, O.] UOS Sapienza, CNR, ISC, I-00185 Rome, Italy. [Roennebro, E.; Luedtke, A.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Chandra, D.] Univ Nevada, Reno, NV 89557 USA. RP Paolone, A (reprint author), Univ Roma La Sapienza, Dipartimento Fis, Piazzale A Moro 2, I-00185 Rome, Italy. EM annalisa.paolone@roma1.infn.it RI Paolone, Annalisa/B-7701-2015; Palumbo, Oriele/B-7694-2015 OI Paolone, Annalisa/0000-0002-4839-7815; FU Italian Ministry of Economic Development FX This work was supported by the Italian Ministry of Economic Development through the Industria 2015 Project "Hydrostore". PNNL is operated by Battelle for the US DOE. NR 25 TC 2 Z9 2 U1 0 U2 5 PU TRANS TECH PUBLICATIONS LTD PI DURNTEN-ZURICH PA KREUZSTRASSE 10, 8635 DURNTEN-ZURICH, SWITZERLAND SN 1012-0394 J9 SOLID STATE PHENOMEN PY 2012 VL 184 BP 24 EP + DI 10.4028/www.scientific.net/SSP.184.24 PG 2 WC Physics, Condensed Matter; Spectroscopy SC Physics; Spectroscopy GA BZV88 UT WOS:000303086400004 ER PT J AU Ramezanipour, F Greedan, JE Cranswick, LMD Garlea, VO Siewenie, J King, G Llobet, A Donaberger, RL AF Ramezanipour, Farshid Greedan, John E. Cranswick, Lachlan M. D. Garlea, V. Ovidiu Siewenie, Joan King, Graham Llobet, Anna Donaberger, Ronald L. TI The effect of the B-site cation and oxygen stoichiometry on the local and average crystal and magnetic structures of Sr2Fe1.9M0.1O5+y (M = Mn, Cr, Co; y=0, 0.5) SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID MEMBRANES AB Six compounds with formula Sr2Fe1.9M0.1O5+y (M = Mn, Cr, Co; y = 0, 0.5) were synthesized in air and argon, exhibiting surprisingly different properties depending on the B-cation type in spite of the low (5%) doping level. All argon synthesized phases, y similar to 0, have long range brownmillerite ordering of oxygen vacancies with Icmm symmetry as shown by neutron diffraction (ND). All show long-range G-type antiferromagnetic order with Neel temperatures, T-N, from variable temperature ND of 649(3) K, 636(2)K and 668(5)K for Cr, Mn and Co-compounds, respectively, compared with Sr2Fe2O5, T-N = 693 K. Competing ferromagnetic interactions may be responsible for the anomalously low value in the M = Mn case. The air synthesized phases with y similar to 0.5 show surprising variation with M as investigated by X-ray, TOF and constant wavelength neutron diffractions. The M Co compound is isostructural with Sr4Fe4O11 (Sr2Fe2O5.5), Cmmm, while the M = Cr phase is cubic, Pm-3m, and that for M = Mn appears to be cubic but the reflections are systematically broadened in a manner which suggests a local Cmmm structure. NPDF studies show that the local structure of the Cr phase is better described in terms of a Cmmm ordering of oxygen vacancies with Fe-O coordination numbers of five and six. The M = Co material shows C-type antiferromagnetic long-range magnetic order at 4 K as found for Sr4Fe4O11. T-N similar to 230 K is inferred from a ZFC-FC magnetic susceptibility divergence compared with T-N = 232 K for un-doped Sr4Fe4O11. The M = Cr and Mn compounds show no long-range magnetic ordering down to 4 K, but the divergence of ZFC and FC susceptibility data indicative of spin glass-like transitions occur at similar to 60 K and similar to 45 K for Cr and Mn, respectively. ND shows both diffuse and sharp Bragg magnetic reflections at positions consistent with a Cmmm cell for the M = Mn phase. For the M = Cr material, a very weak magnetic Bragg peak indexed as (1/2 1/2 1/2), consistent with a G-type AF order, is found at 4 K. These results rule out a spin glass-like ground state for both materials. C1 [Ramezanipour, Farshid; Greedan, John E.] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada. [Ramezanipour, Farshid; Greedan, John E.] McMaster Univ, Brockhouse Inst Mat Res, Hamilton, ON L8S 4M, Canada. [Cranswick, Lachlan M. D.; Donaberger, Ronald L.] Chalk River Labs, Natl Res Council, Canadian Neutron Beam Ctr, Chalk River, ON K0J 1J0, Canada. [Garlea, V. Ovidiu] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA. [Siewenie, Joan; King, Graham; Llobet, Anna] Los Alamos Natl Lab, Manuel Lujan Jr Neutron Scattering Ctr, Los Alamos, NM 87545 USA. RP Greedan, JE (reprint author), McMaster Univ, Dept Chem, 1280 Main St W, Hamilton, ON L8S 4M1, Canada. EM greedan@mcmaster.ca RI King, Graham/E-3632-2010; Llobet, Anna/B-1672-2010; Lujan Center, LANL/G-4896-2012; Hu, Xiaojuan/C-4383-2014; Garlea, Vasile/A-4994-2016 OI King, Graham/0000-0003-1886-7254; Garlea, Vasile/0000-0002-5322-7271 FU Natural Sciences and Engineering Research Council (NSERC) of Canada; DOE Office of Basic Energy Sciences; DOE [DE-AC52-06NA25396]; NSF [DMR 00-76488]; NSERC; National Research Council (NRC) of Canada; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy (U.S. DOE); U.S. DOE [DEAC05-00OR22725] FX J.E.G. acknowledges the support of the Natural Sciences and Engineering Research Council (NSERC) of Canada through Discovery Grants. The authors thank Frank Gibbs for his help with the TGA measurements. This work has benefited from the use of NPDF at the Lujan Center at Los Alamos Neutron Science Center, funded by DOE Office of Basic Energy Sciences. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract DE-AC52-06NA25396. The upgrade of NPDF has been funded by NSF through grant DMR 00-76488. The Canadian Neutron Beam Centre is funded jointly by NSERC and the National Research Council (NRC) of Canada. The work at the High Flux Isotope Reactor, Oak Ridge National Laboratory (ORNL), was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy (U.S. DOE). ORNL is operated by UT Battelle, LLC for the U.S. DOE under Contract No. DEAC05-00OR22725. NR 29 TC 3 Z9 3 U1 1 U2 19 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 19 BP 9522 EP 9538 DI 10.1039/c2jm30957b PG 17 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 931HN UT WOS:000303207100019 ER PT J AU Goel, A Reddy, AA Pascual, MJ Gremillard, L Malchere, A Ferreira, JMF AF Goel, Ashutosh Reddy, Allu Amarnath Pascual, Maria J. Gremillard, Laurent Malchere, Annie Ferreira, Jose M. F. TI Sintering behavior of lanthanide-containing glass-ceramic sealants for solid oxide fuel cells SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID CALCIUM ALUMINOSILICATE GLASSES; SIO2-AL2O3-CAO-ZRO2-TIO2 GLASSES; SEALING GLASS; ACTINIDES TH; CRYSTALLIZATION; IMMOBILIZATION; SYSTEMS; WASTES; EU; GD AB This article reports on the influence of different lanthanides (La, Nd, Gd and Yb) on sintering behavior of alkaline-earth aluminosilicate glass-ceramic sealants for their application in solid oxide fuel cells (SOFCs). All the glasses have been prepared by the melt-quench technique. The in situ follow up of sintering behavior of glass powders has been done by a high temperature-environmental scanning electron microscope (HT-ESEM) and a hot-stage microscope (HSM) while the crystalline phase evolution and assemblage have been analyzed by X-ray diffraction (XRD) and scanning electron microscopy (SEM). All the glass compositions exhibit a glass-in-glass phase separation followed by two stage sintering resulting in well sintered glass powder compacts after heat treatment at 850 degrees C for 1 h. Diopside (CaMgSi2O6) based phases constituted the major crystalline part in glass-ceramics followed by some minor phases. The increase in lanthanide content in glasses suppressed their tendency towards devitrification, thus resulting in glass-ceramics with a high amount of residual glassy phase (50-96 wt%) which is expected to facilitate their self-healing behavior during SOFC operation. The electrical conductivity of the investigated glass-ceramics varied between (1.19 and 7.33) x 10(-7) S cm(-1) (750-800 degrees C) while the coefficient of thermal expansion (CTE) varied between (9.4 and 11.2) x 10(-6) K-1 (200-700 degrees C). Further experimentation with respect to the long term thermal and chemical stability of residual glassy phase under SOFC operation conditions along with high temperature viscosity measurements will be required in order to elucidate the potential of these glass-ceramics as self-healing sealants. C1 [Goel, Ashutosh] Pacific NW Natl Lab, Richland, WA 99354 USA. [Reddy, Allu Amarnath; Ferreira, Jose M. F.] Univ Aveiro, CICECO, Dept Ceram & Glass Engn, P-3810193 Aveiro, Portugal. [Pascual, Maria J.] Inst Ceram & Vidrio CSIC, Madrid 28049, Spain. [Gremillard, Laurent; Malchere, Annie] Univ Lyon, INSA Lyon, MATEIS UMR CNRS 5510, F-69621 Villeurbanne, France. RP Goel, A (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA. EM ashutosh.goel@pnnl.gov RI Goel, Ashutosh/J-9972-2012; Allu, Amarnath/M-5060-2016; OI Allu, Amarnath/0000-0003-0450-0929; Gremillard, Laurent/0000-0001-7258-6483 FU FCT-Portugal [PTDC/CTM-CER/114209/2009]; CICECO FX This work was partially supported by a research project funded by FCT-Portugal (PTDC/CTM-CER/114209/2009). The support of CICECO is also acknowledged. The CLYM (Consortium Lyonnais de Microscopie) is acknowledged for providing access to the ESEM. NR 41 TC 23 Z9 23 U1 1 U2 37 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 19 BP 10042 EP 10054 DI 10.1039/c2jm16300d PG 13 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 931HN UT WOS:000303207100087 ER PT J AU Kim, J Taylor, D Agrawal, N Wang, H Kim, H Han, A Rege, K Jayaraman, A AF Kim, Jeongyun Taylor, David Agrawal, Nitin Wang, Han Kim, Hyunsoo Han, Arum Rege, Kaushal Jayaraman, Arul TI A programmable microfluidic cell array for combinatorial drug screening SO LAB ON A CHIP LA English DT Article ID TRAIL-INDUCED APOPTOSIS; CANCER-CELLS; SOFT LITHOGRAPHY; EXPRESSION; CULTURE; DEATH; P53; APO2L/TRAIL; SENSITIZERS; MECHANISMS AB We describe the development of a fully automatic and programmable microfluidic cell culture array that integrates on-chip generation of drug concentrations and pair-wise combinations with parallel culture of cells for drug candidate screening applications. The device has 64 individually addressable cell culture chambers in which cells can be cultured and exposed either sequentially or simultaneously to 64 pair-wise concentration combinations of two drugs. For sequential exposure, a simple microfluidic diffusive mixer is used to generate different concentrations of drugs from two inputs. For generation of 64 pair-wise combinations from two drug inputs, a novel time dependent variable concentration scheme is used in conjunction with the simple diffusive mixer to generate the desired combinations without the need for complex multi-layer structures or continuous medium perfusion. The generation of drug combinations and exposure to specific cell culture chambers are controlled using a LabVIEW interface capable of automatically running a multi-day drug screening experiment. Our cell array does not require continuous perfusion for keeping cells exposed to concentration gradients, minimizing the amount of drug used per experiment, and cells cultured in the chamber are not exposed to significant shear stress continuously. The utility of this platform is demonstrated for inducing loss of viability of PC3 prostate cancer cells using combinations of either doxorubicin or mitoxantrone with TRAIL (TNF-alpha Related Apoptosis Inducing Ligand) either in a sequential or simultaneous format. Our results demonstrate that the device can capture the synergy between different sensitizer drugs and TRAIL and demonstrate the potential of the microfluidic cell array for screening and optimizing combinatorial drug treatments for cancer therapy. C1 [Kim, Jeongyun; Jayaraman, Arul] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77843 USA. [Taylor, David; Rege, Kaushal] Arizona State Univ, Tempe, AZ 85287 USA. [Agrawal, Nitin] Pacific NW Natl Lab, Richland, WA 99354 USA. [Wang, Han; Kim, Hyunsoo; Han, Arum] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA. RP Rege, K (reprint author), Arizona State Univ, 501 E Tyler Mall,ECG 303, Tempe, AZ 85287 USA. EM krege@asu.edu; arulj@tamu.edu RI Han, Arum/C-7078-2013 OI Han, Arum/0000-0002-9223-8301 FU National Cancer Institute [5R21CA131891-02]; Achievement Rewards for College Scientists (ARCS) Foundation FX The authors would like to acknowledge financial support from the National Cancer Institute (5R21CA131891-02). DT acknowledges a fellowship from the Achievement Rewards for College Scientists (ARCS) Foundation. NR 35 TC 42 Z9 44 U1 3 U2 66 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1473-0197 J9 LAB CHIP JI Lab Chip PY 2012 VL 12 IS 10 BP 1813 EP 1822 DI 10.1039/c2lc21202a PG 10 WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Biochemistry & Molecular Biology; Chemistry; Science & Technology - Other Topics GA 930UL UT WOS:000303167200012 PM 22456798 ER PT J AU Ager, JW Miller, NR AF Ager, Joel W., III Miller, Nate R. TI Taming transport in InN SO PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE LA English DT Article DE conductivity; doping; indium nitride; thermopower ID MOLECULAR-BEAM EPITAXY; GAN; SEMICONDUCTORS; DEFECTS AB The large electron affinity of InN, close to 6 eV and the largest of any III-V semiconductor, creates a strong driving force for native donor formation, both in the bulk and at surfaces and interfaces. Moreover, all InN surfaces, regardless of crystal orientation or doping, have been observed to have a surface accumulation layer of electrons, which interferes with standard electrical measurements. For these reasons, until recently, it was uncertain whether or not compensation by donor defects would prevent "real'' p-type activity (i.e., existence of sufficiently shallow acceptors and mobile holes). A coordinated experimental approach using a combination of electrical (Hall effect) and electrothermal (Seebeck coefficient) measurements will be described that allows definitive evaluation of carrier transport in InN. In Mg-doped InN films, the sensitivity of thermopower to bulk hole conduction, combined with modeling of the parallel conducting layers (surface/bulk/interface), enables quantitative measurement of the free hole concentration and mobility. In undoped (n-type) material, combined Hall and thermopower measurements, along with a considering of the scattering mechanisms, leads to a quantitative understanding of the crucial role of charged line defects in limiting electron transport. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim C1 [Ager, Joel W., III; Miller, Nate R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Miller, Nate R.] Emcore, Albuquerque, NM 87123 USA. RP Ager, JW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM jwager@lbl.gov OI Ager, Joel/0000-0001-9334-9751 FU Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, of the U.S. Department of Energy [DE-AC02-05CH11231]; DoD, Air Force Office of Scientific Research [32 CFR 168a] FX This work was performed within LBNL's Electronic Materials Program which is supported by the Director, Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. N. Miller acknowledges government support under and awarded by DoD, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship, 32 CFR 168a. We thank Y. Nanishi (Ritsumeikan U.), W. J. Schaff (Cornell), and J. Speck (UC Santa Barbara) for providing the InN films used in this study and acknowledge many fruitful discussions with W. Walukiewicz, E. E. Haller, and K. M. Yu. NR 35 TC 3 Z9 3 U1 1 U2 7 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1862-6300 J9 PHYS STATUS SOLIDI A JI Phys. Status Solidi A-Appl. Mat. PD JAN PY 2012 VL 209 IS 1 BP 83 EP 86 DI 10.1002/pssa.201100069 PG 4 WC Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA 933RT UT WOS:000303380700017 ER PT J AU Xiao, HY Zhang, YW Weber, WJ AF Xiao, Haiyan Zhang, Yanwen Weber, William J. TI Enhanced electronic conductivity by controlled self-doping in pyrochlores SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID SAMARIUM TITANATE PYROCHLORE; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ELECTRICAL-CONDUCTIVITY; OXIDE; STABILITY; EVOLUTION; SYSTEM; PHASE AB Most 5d transition-metal (TM) pyrochlores exhibit metallic behavior, but 3d and 4d TM pyrochlores are generally electronic semiconductors or insulators. Here, we report a semiconductor-metal transition induced by introducing excess Ti metal as interstitials into Y2Ti2O7. These Ti interstitials prefer anion vacant 8a sites or bridge sites between two neighboring cations along the < 010 > direction. Density functional theory calculations suggest that an increased electronic conductivity originates from the interplay between the extra Ti and its neighboring cations. These findings suggest a means for achieving metallic behavior in semiconducting pyrochlore oxides and tuning the electronic conduction in pyrochlores for their electrochemical applications in solid oxide fuel cells. C1 [Xiao, Haiyan; Zhang, Yanwen; Weber, William J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Zhang, Yanwen; Weber, William J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Xiao, HY (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM hxiao@utk.edu RI Weber, William/A-4177-2008 OI Weber, William/0000-0002-9017-7365 FU U.S. Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division; National Natural Science Foundation of China [11004023]; Scientific Research Foundation for Returned Overseas Chinese Scholars, State Education Ministry FX This work was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division. The theoretical calculations were performed using the supercomputer resources at the National Energy Research Scientific Computing Center located at Lawrence Berkeley National Laboratory. Dr Xiao also acknowledges the partial support of the National Natural Science Foundation of China (Grant No. 11004023), and the Scientific Research Foundation for Returned Overseas Chinese Scholars, State Education Ministry during the initial phases of this study. NR 37 TC 4 Z9 4 U1 0 U2 33 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 18 BP 6556 EP 6560 DI 10.1039/c2cp40744b PG 5 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 928AI UT WOS:000302951500050 PM 22456679 ER PT J AU Lacina, D Yang, L Chopra, I Muckerman, J Chabal, Y Graetz, J AF Lacina, David Yang, Liu Chopra, Irinder Muckerman, James Chabal, Yves Graetz, Jason TI Investigation of LiAlH4-THF formation by direct hydrogenation of catalyzed Al and LiH SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; TI-DOPED LIALH4; ALUMINUM-HYDRIDE; ORGANIC-MOLECULES; STORAGE MATERIALS; SODIUM ALANATE; NAALH4; PERFORMANCE; DESORPTION AB The formation of LiAlH4-THF by direct hydrogenation of Al and LiH in tetrahydrofuran (THF) was investigated using spectroscopic and computational methods. The molecular structures and free energies of the various possible adducts (THF-AlH3, THF-LiH and THF-LiAlH4) present in a LiAlH4/THF solution were calculated and the dominant species were determined to be contact ion pairs where three THF molecules coordinate the lithium. Raman and X-ray absorption spectroscopy were used to investigate the effect of different Ti precursors on the formation of Al-H species and LiAlH4-THF and determine the optimal reaction conditions. A unique sample stage was developed from a microfluidic cell to evaluate the catalysts in situ. The effectiveness of two types of catalysts, titanium chloride (TiCl3) and titanium butoxide (Ti(C4H9O)(4)), and the catalyst concentration were evaluated under similar reaction conditions. Both catalysts were effective at facilitating hydrogenation, although TiCl3 was more effective over the first few cycles with the greatest kinetic enhancement achieved with a low concentration of around 0.15 mol%. These results were qualitatively supported by infrared spectroscopy, which indicated that although a small amount of Ti is necessary for disassociating H-2, excess surface Ti (> 0.1 ML) hinders the formation of Al-H species. C1 [Lacina, David; Yang, Liu; Muckerman, James; Graetz, Jason] Brookhaven Natl Lab, Upton, NY 11973 USA. [Chopra, Irinder; Chabal, Yves] Univ Texas Dallas, Richardson, TX 75080 USA. RP Graetz, J (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. RI Yang, Liu/F-7135-2012; Muckerman, James/D-8752-2013 FU Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC02-98CH10886] FX This work was fully supported by the Office of Basic Energy Sciences, U.S. Department of Energy under Contract No. DE-AC02-98CH10886. The authors gratefully acknowledge the National Synchrotron Light Source and the Center for Functional Nanomaterials at Brookhaven National Laboratory for use of beamline X3B and the Raman microscope. Calculations were carried out in large part at the CFN Computational Cluster under a user proposal by JTM. NR 39 TC 7 Z9 7 U1 4 U2 36 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 18 BP 6569 EP 6576 DI 10.1039/c2cp40493a PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 928AI UT WOS:000302951500052 PM 22456794 ER PT J AU Wagner, LK Majzoub, EH Allendorf, MD Grossman, JC AF Wagner, Lucas K. Majzoub, Eric H. Allendorf, Mark D. Grossman, Jeffrey C. TI Tuning metal hydride thermodynamics via size and composition: Li-H, Mg-H, Al-H, and Mg-Al-H nanoclusters for hydrogen storage SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID ELECTRONIC-STRUCTURE; MAGNESIUM HYDRIDE; LITHIUM CLUSTERS; NANOPARTICLES; RELEASE; SYSTEM; ENERGY AB Nanoscale Li and intermetallic Al-Mg metal hydride clusters are investigated as a possible hydrogen storage material using the high-level quantum Monte Carlo computational method. Lower level methods such as density functional theory are qualitatively, not quantitatively accurate for the calculation of the enthalpy of absorption of H-2. At sizes around 1 nm, it is predicted that Al/Mg alloyed nanoparticles are stable relative to the pure compositions and the metal composition can be tuned in tandem with the size to tune the hydrogen absorption energy, making this a promising route to a rechargeable hydrogen storage material. C1 [Wagner, Lucas K.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Majzoub, Eric H.] Univ Missouri, Ctr Nanosci, St Louis, MO 63121 USA. [Allendorf, Mark D.] Sandia Natl Labs, Livermore, CA USA. [Grossman, Jeffrey C.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Majzoub, Eric H.] Univ Missouri, Dept Phys & Astron, St Louis, MO 63121 USA. RP Wagner, LK (reprint author), Univ Illinois, Dept Phys, Urbana, IL 61801 USA. EM lkwagner@illinois.edu; jcg@mit.edu RI Wagner, Lucas/F-7801-2015 OI Wagner, Lucas/0000-0002-3755-044X FU U.S. Department of Energy Office of Hydrogen, Fuel Cells, and Infrastructure Program FX Thanks to Kevin Rasch for providing input files for solid Li. This work was supported by the U.S. Department of Energy Office of Hydrogen, Fuel Cells, and Infrastructure Program. We also thank NSF Teragrid for computational resources. NR 46 TC 12 Z9 12 U1 2 U2 44 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 2012 VL 14 IS 18 BP 6611 EP 6616 DI 10.1039/c2cp24063g PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 928AI UT WOS:000302951500057 PM 22456531 ER PT J AU Gao, F Goodman, DW AF Gao, Feng Goodman, D. Wayne TI CO oxidation over ruthenium: identification of the catalytically active phases at near-atmospheric pressures SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID PT-GROUP METALS; INSITU FT-IRAS; CARBON-MONOXIDE; SINGLE-CRYSTAL; INFRARED-SPECTROSCOPY; ULTRAHIGH-VACUUM; STEADY-STATE; OXYGEN; RUO2(110); SURFACE AB CO oxidation was carried out over Ru(0001) and RuO2(110) thin film grown on Ru(0001) at various O-2/CO ratios near atmospheric pressures. Reaction kinetics, coupled with in situ polarization modulation infrared reflection absorption spectroscopy (PM-IRAS) and post-reaction Auger electron spectroscopy (AES) measurements, were used to identify the catalytically relevant phases under different reaction conditions. Under stoichiometric and reducing conditions at all reaction temperatures, as well as net-oxidizing reaction conditions below similar to 475 K, a reduced metallic phase with chemisorbed oxygen is the thermodynamically stable and catalytically active phase. On this surface CO oxidation occurs at surface defect sites, for example step edges. Only under net-oxidizing reaction conditions and above similar to 475 K is the RuO2 thin film grown on metallic Ru stable and active. However, RuO2 is not active itself without the existence of the metal substrate, suggesting the importance of a strong metal-substrate interaction (SMSI). C1 [Gao, Feng] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA. [Goodman, D. Wayne] Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA. RP Gao, F (reprint author), Pacific NW Natl Lab, Chem & Mat Sci Div, POB 999, Richland, WA 99352 USA. EM feng.gao@pnnl.gov FU US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-FG02-95ER-14511]; Robert A. Welch Foundation FX We gratefully acknowledge the support for this work by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences (DE-FG02-95ER-14511), and the Robert A. Welch Foundation. NR 57 TC 16 Z9 16 U1 3 U2 47 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 19 BP 6688 EP 6697 DI 10.1039/c2cp40121e PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 931WX UT WOS:000303251100002 PM 22473306 ER PT J AU Ji, LW Xin, HLL Kuykendall, TR Wu, SL Zheng, HM Rao, MM Cairns, EJ Battaglia, V Zhang, YG AF Ji, Liwen Xin, Huolin L. Kuykendall, Tevye R. Wu, Shao-Ling Zheng, Haimei Rao, Mumin Cairns, Elton J. Battaglia, Vincent Zhang, Yuegang TI SnS2 nanoparticle loaded graphene nanocomposites for superior energy storage SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID LITHIUM-ION BATTERIES; ANODE MATERIALS; PERFORMANCE; CAPACITY; NANOSTRUCTURES; CONVERSION; FUTURE; LAYERS; CELLS; OXIDE AB SnS2 nanoparticle-loaded graphene nanocomposites were synthesized via one-step hydrothermal reaction. Their electrochemical performance was evaluated as the anode for rechargeable lithium-ion batteries after thermal treatment in an Ar environment. The electrochemical testing results show a high reversible capacity of more than 800 mA h g(-1) at 0.1 C rate and 200 mA h g(-1) for up to 5 C rate. The cells also exhibit excellent capacity retention for up to 90 cycles even at a high rate of 2 C. This electrochemical behavior can be attributed to the well-defined morphology and nanostructures of these as-synthesized nanocomposites, which is characterized by high-resolution transmission electron microscopy and electron energy-loss spectroscopy. C1 [Ji, Liwen; Kuykendall, Tevye R.; Zhang, Yuegang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Xin, Huolin L.; Zheng, Haimei] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Wu, Shao-Ling; Rao, Mumin; Cairns, Elton J.; Battaglia, Vincent] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Rao, Mumin; Cairns, Elton J.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. RP Zhang, YG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM yzhang5@lbl.gov RI Zhang, Y/E-6600-2011; Xin, Huolin/E-2747-2010; Cairns, Elton/E-8873-2012 OI Zhang, Y/0000-0003-0344-8399; Xin, Huolin/0000-0002-6521-868X; Cairns, Elton/0000-0002-1179-7591 FU Office of Science, Office of Basic Energy Sciences, of the U. S. Department of Energy [E-AC02-05CH11231] FX This work was supported by the Office of Science, Office of Basic Energy Sciences, of the U. S. Department of Energy under contract No. DE-AC02-05CH11231. HLX thanks Qingyun Mao of Cornell University for the FEFF simulations of the sulfur L2,3 edges. NR 41 TC 44 Z9 44 U1 6 U2 99 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 2012 VL 14 IS 19 BP 6981 EP 6986 DI 10.1039/c2cp40790f PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 931WX UT WOS:000303251100034 PM 22495542 ER PT J AU Pilli, SK Deutsch, TG Furtak, TE Turner, JA Brown, LD Herring, AM AF Pilli, Satyananda Kishore Deutsch, Todd G. Furtak, Thomas E. Turner, John A. Brown, Logan D. Herring, Andrew M. TI Light induced water oxidation on cobalt-phosphate (Co-Pi) catalyst modified semi-transparent, porous SiO2-BiVO4 electrodes SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID OXYGEN-EVOLVING CATALYST; BIVO4 THIN-FILMS; VISIBLE-LIGHT; HYDROGEN-PRODUCTION; PHOTOCATALYTIC PROPERTIES; DRIVEN PHOTOCATALYST; PHOTOANODES; COMPOSITE; SEMICONDUCTOR; PHOTOELECTROLYSIS AB A facile and simple procedure for the synthesis of semi-transparent and porous SiO2-BiVO4 electrodes is reported. The method involves a surfactant assisted metal-organic decomposition at 500 degrees C. An earth abundant oxygen evolution catalyst (OEC), cobalt phosphate (Co-Pi), has been used to modify the SiO2-BiVO4 electrode by electrodeposition (ED) and photoassisted electrodeposition (PED) methods. Modified electrodes by these two methods have been examined for light induced water oxidation and compared to the unmodified SiO2-BiVO4 electrodes by various photoelectrochemical techniques. The PED method was a more effective method of OEC preparation than the ED method as evidenced by an increased photocurrent magnitude during photocurrent-potential (I-V) characterizations. Electrode surfaces catalyzed by PED exhibited a very large cathodic shift (similar to 420 mV) in the onset potential for water oxidation. The chopped-light I-V measurements performed at different intervals over 24-hour extended testing under illumination and applied bias conditions show a fair photostability for PED Co-Pi modified SiO2-BiVO4. C1 [Pilli, Satyananda Kishore; Brown, Logan D.; Herring, Andrew M.] Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA. [Furtak, Thomas E.] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA. [Deutsch, Todd G.; Turner, John A.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Pilli, SK (reprint author), Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA. EM aherring@mines.edu RI Brown, Logan/E-7699-2011; OI Deutsch, Todd/0000-0001-6577-1226; Herring, Andrew/0000-0001-7318-5999 FU Center for Revolutionary Solar Photoconversion FX We thank the Center for Revolutionary Solar Photoconversion for a seed grant. NR 69 TC 43 Z9 43 U1 8 U2 125 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 19 BP 7032 EP 7039 DI 10.1039/c2cp40673j PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 931WX UT WOS:000303251100040 PM 22466621 ER PT J AU Smith, KC Mukherjee, PP Fisher, TS AF Smith, Kyle C. Mukherjee, Partha P. Fisher, Timothy S. TI Columnar order in jammed LiFePO4 cathodes: ion transport catastrophe and its mitigation SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID IRON-PHOSPHATE ELECTRODE; BATTERY MATERIALS; ELECTROCHEMICAL REACTIVITY; COMPOSITE ELECTRODES; PHASE-TRANSFORMATION; HYDROTHERMAL METHOD; LITHIUM BATTERIES; ROOM-TEMPERATURE; DISCHARGE MODEL; DIFFUSION AB The high-rate, high-capacity potential of LiFePO4-based lithium-ion battery cathodes has motivated numerous experimental and theoretical studies aiming to realize such performance through nano-sizing, tailoring of particle shape through synthesis conditions, and doping. Here, a granular mechanics study of microstructures formed by dense jammed packings of experimentally and theoretically inspired LiFePO4 particle shapes is presented. A strong dependence of the resultant packing structures on particle shapes is observed, in which columnar structures aligned with the [010] direction inhibit diffusion along [010] in anisotropic LiFePO4. Transport limitations are induced by [010] columnar order and lead to catastrophic performance degradation in anisotropic LiFePO4 electrodes. Further, judicious mixing of nanoplatelets with additive nanoparticles can frustrate columnar ordering and thereby enhance the rate capability of LiFePO4 electrodes by nearly an order of magnitude. C1 [Smith, Kyle C.; Fisher, Timothy S.] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. [Smith, Kyle C.; Fisher, Timothy S.] Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA. [Mukherjee, Partha P.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Fisher, TS (reprint author), Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. EM tsfisher@purdue.edu RI Smith, Kyle/C-1774-2015; Fisher, Timothy/D-8517-2011 OI Smith, Kyle/0000-0002-1141-1679; Fisher, Timothy/0000-0002-8909-313X FU U.S. National Science Foundation; Purdue Graduate School; U.S. Department of Energy [DEAC05-00OR22725] FX K.C.S. thanks the U.S. National Science Foundation and the Purdue Graduate School for financial support. P.P.M. acknowledges the strategic research funding in energy storage from Oak Ridge National Laboratory, managed by UT-Battelle LLC for the U.S. Department of Energy under contract No. DEAC05-00OR22725. The authors thank Jayathi Murthy for utilization of computing resources. The authors thank Dan Cogswell for helpful discussion regarding intercalation waves and coherency strain. The authors also thank the referees for the constructive reviews of the present work. NR 59 TC 20 Z9 20 U1 3 U2 35 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 2012 VL 14 IS 19 BP 7040 EP 7050 DI 10.1039/c2cp40135e PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 931WX UT WOS:000303251100041 PM 22476114 ER PT S AU Jansson, C AF Jansson, Christer BE Luttge, U Beyschlag, W Budel, B Francis, D TI Metabolic Engineering of Cyanobacteria for Direct Conversion of CO2 to Hydrocarbon Biofuels SO PROGRESS IN BOTANY 73 SE Progress in Botany LA English DT Article; Book Chapter ID CARRIER PROTEIN THIOESTERASE; FATTY-ACID BIOSYNTHESIS; ESCHERICHIA-COLI; CARBON-DIOXIDE; ACP THIOESTERASE; ALKANES; BIODIESEL; OVERPRODUCTION; SPECIFICITY; SYNTHETASE AB Cyanobacteria are oxygenic photosynthesizers like plant and algae and hence can capture CO2 via the Calvin cycle and convert it to a suite of organic compounds. They are Gram-negative bacteria and are well suited for synthetic biology and metabolic engineering approaches for the phototrophic production of various desirable biomolecules, including ethanol, butanol, biodiesel, and hydrocarbon biofuels. Phototrophic biosynthesis of high-density liquid biofuels in cyanobacteria would serve as a good complement to the microbial production of biodiesel and hydrocarbons in heterotrophic bacteria such as Escherichia coli. Two groups of hydrocarbon biofuels that are being considered in microbial production systems are alkanes and isoprenoids. Alkanes of defined chain lengths can be used as drop-in fuel similar to gasoline and jet fuel. Many cyanobacteria synthesize alkanes, albeit in minute quantities. Optimizing the expression of the alkane biosynthesis genes and enhancing the carbon flux through the fatty acid and alkane biosynthesis pathways should lead to the accumulation and/or secretion of notable amounts of alkanes. It also becomes important to understand how to control the chain lengths of the produced alkane molecules. Isoprenoids, e.g., the monoterpene pinene and the sesquiterpene farnesene, are considered precursors for future biodiesel or next-generation jet fuel. Cyanobacteria produce carotenoids and extending the carotenoid biosynthetic pathways by the introduction of constructs for appropriate terpene synthases should allow the biosynthesis of selected mono- and sesquiterpenes. C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Jansson, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM cgjansson@lbl.gov NR 49 TC 11 Z9 11 U1 2 U2 35 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0340-4773 BN 978-3-642-22745-5 J9 PROG BOT JI Prog. Bot. PY 2012 VL 73 BP 81 EP 93 DI 10.1007/978-3-642-22746-2_3 D2 10.1007/978-3-642-22746-2 PG 13 WC Plant Sciences SC Plant Sciences GA BZW23 UT WOS:000303130300003 ER PT S AU Zhu, ML Cai, LY Cao, WZ Zhou, QL AF Zhu, Mulan Cai, Longyan Cao, Wenzhi Zhou, Quanlin BE Li, H Xu, QJ Zhang, D TI A three-dimensional numerical simulation of heat transport in the coastal areas of the Houshi power plant SO PROGRESS IN ENVIRONMENTAL SCIENCE AND ENGINEERING (ICEESD2011), PTS 1-5 SE Advanced Materials Research LA English DT Proceedings Paper CT International Conference on Energy, Environment and Sustainable Development (ICEESD 2011) CY OCT 21-23, 2011 CL Shanghai Univ Elect Power, Shanghai, PEOPLES R CHINA SP Xinjiang Univ, Hebei United Univ HO Shanghai Univ Elect Power DE Houshi power plant; Thermal discharge; POM model; Three dimensional simulation; Heat transport ID STATION; WATERS AB The thermal discharge from the Houshi power plant has been increased continuously with the increase in power supply. In order to understand the waste heat pollution conditions in the coastal areas of the Houshi power plant, we proposed a modified Princeton Ocean Model (POM) model to conduct three-dimensional numerical simulations for heat transport in the coastal areas of the plant. The proposed model was verified using observation data in 2002 under previous operational condition of the power plant with a thermal discharge of Q(s) = 65.1m(3) / s. The verification results indicate that the simulation results of heat transport have a good agreement with observation ones. C1 [Zhu, Mulan] Xiamen Univ Technol, Water Resources & Environm Inst, Xiamen 361005, Peoples R China. [Cai, Longyan] Chinese Acad Sci, Inst Appl Ecol, Shenyang 110016, Peoples R China. [Cao, Wenzhi] Xiamen Univ, Environm Sci Res Ctr, Xiamen 361005, Peoples R China. [Zhou, Quanlin] Lawrence Berkeley Natl Lab LBNL, Earth Sci Div, Berkeley, CA USA. RP Zhu, ML (reprint author), Xiamen Univ Technol, Water Resources & Environm Inst, Xiamen 361005, Peoples R China. EM zhuml@xmut.edu.cn; hz4433@sina.com; wzcao@xmu.edu.cn; Qzhou@lbl.gov FU Fujian Natural Science Foundation [2007J0309] FX This work was financially supported by the Fujian Natural Science Foundation (2007J0309). NR 15 TC 1 Z9 2 U1 1 U2 2 PU TRANS TECH PUBLICATIONS LTD PI DURNTEN-ZURICH PA KREUZSTRASSE 10, 8635 DURNTEN-ZURICH, SWITZERLAND SN 1022-6680 BN 978-3-03785-267-5 J9 ADV MATER RES-SWITZ PY 2012 VL 356-360 BP 2718 EP + DI 10.4028/www.scientific.net/AMR.356-360.2718 PN 1-5 PG 2 WC Engineering, Environmental; Environmental Sciences; Materials Science, Multidisciplinary SC Engineering; Environmental Sciences & Ecology; Materials Science GA BZT43 UT WOS:000302888301172 ER PT J AU Thakur, P Xiong, Y Borkowski, M Choppin, GR AF Thakur, P. Xiong, Y. Borkowski, M. Choppin, G. R. TI Thermodynamic modeling of trivalent Am, Cm and Eu-citrate complexation in concentrated NaClO4 media SO RADIOCHIMICA ACTA LA English DT Article DE Citric acid dissociation constants; Am-Cm-Eu-citrate complexation; Pitzer parameters; Extraction; High ionic strength ID HIGH IONIC-STRENGTH; STABILITY-CONSTANTS; AQUEOUS THERMODYNAMICS; ACTINIDE COMPLEXATION; CITRIC COMPLEXES; ORGANIC-LIGANDS; ACID; AMERICIUM; OXALATE; EINSTEINIUM AB The dissociation constants of citric acid (Cit), and the stability constants of Am3+, Cm3+ and Eu3+ with Cit were determined as a function of ionic strength (NaClO4) using potentiometric titration and an extraction technique, respectively. The results have shown the presence of both 1: 1 and 1: 2 complexes under the experimental conditions. A thermodynamic model was constructed to predict the apparent stability constants at different ionic strengths by applying the Pitzer ionic interaction parameters beta((0)), beta((1)), and C-phi which were obtained to fit the experimental data. Thermodynamic stability constants of M(Cit) and M(Cit)(2)(3-) (where M = Am3+, Cm3+ or Eu3+) were calculated to be log beta(0)(101) = 9.91 +/- 0.10, log beta(0)(102) = 14.47 +/- 0.14 for Am3+ log beta(0)(101) = 9.53 +/- 0.16, log beta(0)(102) = 14.46 +/- 0.16 for Cm3+ and log beta(0)(101) = 9.82 +/- 0.14, log beta(0)(102) = 13.31 +/- 0.12 for Eu3+ as obtained by extrapolation to zero ionic strength. C1 [Borkowski, M.] Los Alamos Natl Lab, Carlsbad, NM 88220 USA. [Thakur, P.; Xiong, Y.; Choppin, G. R.] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA. Sandia Natl Labs, Carlsbad Program Grp, Carlsbad, NM 88220 USA. RP Borkowski, M (reprint author), Los Alamos Natl Lab, 115 N Main St, Carlsbad, NM 88220 USA. EM marian@lanl.gov FU US Department of Energy, Office of Basic Energy Science; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The support of this work by the US Department of Energy, Office of Basic Energy Science, is gratefully acknowledged. Sandia National Laboratories is a multiprogram laboratory 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 31 TC 3 Z9 3 U1 2 U2 18 PU OLDENBOURG VERLAG PI MUNICH PA LEKTORAT MINT, POSTFACH 80 13 60, D-81613 MUNICH, GERMANY SN 0033-8230 J9 RADIOCHIM ACTA JI Radiochim. Acta PY 2012 VL 100 IS 3 BP 165 EP 172 DI 10.1524/ract.2012.1906 PG 8 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 925CS UT WOS:000302738800002 ER PT J AU Heald, SM Krupka, KM Brown, CF AF Heald, S. M. Krupka, K. M. Brown, C. F. TI Incorporation of pertechnetate and perrhenate into corroded steel surfaces studied by X-ray absorption fine structure spectroscopy SO RADIOCHIMICA ACTA LA English DT Article DE Technetium; Rhenium; Radioactive waste; Steel corrosion; XAFS ID TECHNETIUM REDUCTION; MICROBIAL REDUCTION; YUCCA MOUNTAIN; RHENIUM OXIDES; IRON; SEDIMENTS; CORROSION; BEHAVIOR; INHIBITION; FE(II) AB Batch reaction experiments and solid-phase characterization analyses were completed to examine the uptake of dissolved perrhenate [Re(VII)] or pertechnetate [Tc(VII)] by A-516 steel coupons that corroded in simulated groundwater solutions or dilute water. The goal was to identify the mechanism(s) that control till; uptake of Tc-99 by corrosion products on carbon steel in the presence of dilute solutions. X-ray absorption fine structure spectroscopy (XAFS) was used to study the oxidation states of Re and Tc incorporated into the corroded steel coupon surfaces. X-ray fluorescence maps showed that the corroded coupons contain localized regions enriched in Re or Tc. The Re L-3 near edge XAFS results for the coupons reacted with Re-spiked waters were consistent with nearly all of the sorbed Re being present as perrhenate and not significantly reduced to Re(IV). Linear combination fits of the extended XAFS signals for the perrhenate and (ReO2)-O-IV standards indicate that Re sorbed to the steel coupons corroded in simulated J-13 (a relatively dilute Na-HCO3-CO3 groundwater) and even more dilute waters consists of a maximum of 5 and 10% Re(IV), respectively. The fluorescence results also showed that the Re concentrations increased with increasing time of exposure to the X-ray beam, which suggests that the perrhenate ions are only weakly bonded to the matrix of the corrosion product. In contrast to the Re results, the Tc K edge XAFS results for the coupons reacted in Tc-99-spiked waters indicate that most of the sorbed Tc had been reduced to Tc(IV). The shape of the near edge and extended fine structure is similar to the Tc(IV)-hydrous ferric oxide (HFO) and not the TcO2 center dot nH(2)O standard. Differences were noted in the XAFS results for steel coupons reacted with waters spiked with 0.001 vs. 0.1 mmol/L Tc-99 in that much more of the sorbed Tc from 0.001 mmol/L Tc-99 experiments was in the form of pertechnetate. Comparison of the XAFS results for coupons reacted with 0.001 mmol/L Tc-99-spiked dilute simulated Na-HCO3-CO3 groundwater vs. 0.001 mmol/L Tc-99-spiked dilute water also suggest that there are likely differences in the sorption mechanism for the pertechnetate fraction in the corrosion product which formed in these two test solutions. The cause for these differences is not known, but is likely due to differences in the compositions of the dilute simulated Na-HCO3-CO3 groundwater and more dilute waters, such as the dissolved carbonate concentrations. C1 [Heald, S. M.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Krupka, K. M.; Brown, C. F.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Heald, SM (reprint author), Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. EM heald@aps.anl.gov FU DOE [DE-ACO5-76RLO 1830]; DOE Office of Civilian Radioactive Waste Management; DOE Office of Science, Office of Basic Energy Sciences [DE-ACO2-06CH11357]; US Department of Energy - Basic Energy Sciences; NSERC; University of Washington; Simon Fraser University; Advanced Photon Source FX The authors are particularly grateful for the technical review and helpful comments provided by Abe Van Luik. The Pacific Northwest National Laboratory (PNNL) is operated by Battelle for the DOE under Contract DE-ACO5-76RLO 1830. This study has been funded in part by the DOE Office of Civilian Radioactive Waste Management. Use of the Advanced Photon Source (APS) was supported by the DOE Office of Science, Office of Basic Energy Sciences, under Contract No. DE-ACO2-06CH11357. PNC/XOR facilities at the Advanced Photon Source, and research at these facilities, are supported by the US Department of Energy - Basic Energy Sciences, a major facilities access grant from NSERC, the University of Washington, Simon Fraser University, and the Advanced Photon Source. NR 60 TC 4 Z9 4 U1 4 U2 31 PU OLDENBOURG VERLAG PI MUNICH PA LEKTORAT MINT, POSTFACH 80 13 60, D-81613 MUNICH, GERMANY SN 0033-8230 J9 RADIOCHIM ACTA JI Radiochim. Acta PY 2012 VL 100 IS 4 BP 243 EP 253 DI 10.1524/ract.2012.1912 PG 11 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 932BS UT WOS:000303265600004 ER PT S AU An, Q Ravelo, R Germann, TC Han, WZ Luo, SN Tonks, DL Goddard, WA AF An, Q. Ravelo, R. Germann, T. C. Han, W. Z. Luo, S. N. Tonks, D. L. Goddard, W. A., III BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK COMPRESSION AND SPALLATION OF SINGLE CRYSTAL TANTALUM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Spallation; twinning; dislocation; shock; bcc AB We present molecular dynamics simulations of shock-induced plasticity and spall damage in single crystal Ta described by a recently developed embedded-atom-method (EAM) potential and a volume-dependent qEAM potential. We use impact or Hugoniotstat simulations to investigate the Hugoniots, deformation and spallation. Both EAM and qEAM are accurate in predicting, e.g., the Hugoniots and gamma-surfaces. Deformation and spall damage are anisotropic for Ta single crystals. Our preliminary results show that twinning is dominant for [100] and [110] shock loading, and dislocation, for [111]. Spallation initiates with void nucleation at defective sites from remnant compressional deformation or tensile plasticity. Spall strength decreases with increasing shock strength, while its rate dependence remains to be explored. C1 [An, Q.; Goddard, W. A., III] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA. [An, Q.; Ravelo, R.; Germann, T. C.; Han, W. Z.; Luo, S. N.; Tonks, D. L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Ravelo, R.] Univ Texas El Paso, Dept Phys, El Paso, TX 79968 USA. RP An, Q (reprint author), CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA. RI Han, Weizhong/C-9963-2011; An, Qi/I-6985-2012 FU LDRD; ASC; PSAAP FX We benefited from discussions with Y. Z. Tang. This work was supported by the LDRD and ASC programs at LANL, and the PSAAP project at Caltech. NR 6 TC 4 Z9 4 U1 2 U2 15 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686509 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300297 ER PT S AU Anderson, WW Ahrens, TJ AF Anderson, W. W. Ahrens, T. J. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI PHYSICS OF INTACT CAPTURE OF COMETARY COMA DUST SAMPLES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Foam; Penetration; Polymer ID IMPACT AB The physics of hypervelocity impact into foams are of interest because of application to comet dust capture during flyby encounters. Particles much larger than the foam cells behave as if the foam were a continuum, so that standard equations of fluid mechanics describe the effects of drag and ablation. Calculations based on these arguments accurately reproduce experimental results. C1 [Anderson, W. W.] Los Alamos Natl Lab, MS P952, Los Alamos, NM 87545 USA. [Ahrens, T. J.] CALTECH, Seismol Lab, Pasadena, CA 91125 USA. RP Anderson, WW (reprint author), Los Alamos Natl Lab, MS P952, Los Alamos, NM 87545 USA. FU NASA [NSG-7129, NGL-05-002-105, NNH07AG47I]; DOE [DE-AC52-06NA25396.] FX This work was performed under NASA grants NSG-7129, NGL-05-002-105, and NNH07AG47I and DOE Contract DE-AC52-06NA25396. NR 23 TC 0 Z9 0 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686417 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300205 ER PT S AU Armstrong, MR Crowhurst, JC Goncharov, AF Zaug, JM Bastea, S Militzer, B AF Armstrong, M. R. Crowhurst, J. C. Goncharov, A. F. Zaug, J. M. Bastea, S. Militzer, B. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK COMPRESSION OF PRECOMPRESSED DEUTERIUM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Hydrogen; deuterium; dynamic compression; ramp compression; static compression; shock wave AB Here we report quasi-isentropic dynamic compression and thermodynamic characterization of solid, precompressed deuterium over an ultrafast time scale (< 100 ps) and a microscopic length scale (< 1 mu m). We further report a fast transition in dynamically compressed solid deuterium that is consistent with the ramp to shock transition, with a time scale of less than 10 ps. These results suggest that high-density dynamic compression of hydrogen may be possible on microscopic length scales. C1 [Armstrong, M. R.; Crowhurst, J. C.; Zaug, J. M.; Bastea, S.] Lawrence Livermore Natl Lab, Div Chem Sci, Livermore, CA 94551 USA. [Goncharov, A. F.] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. [Militzer, B.] Univ Calif Berkeley, Astron dept, Berkeley, CA 94720 USA. RP Armstrong, MR (reprint author), Lawrence Livermore Natl Lab, Div Chem Sci, Livermore, CA 94551 USA. FU LLNL LDRD [05-ERD-039]; US Department of Energy; DTRA Advanced Energetics Program; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was supported by LLNL LDRD project 05-ERD-039, the US Department of Energy, Office of Basic Energy Sciences via EFREE (H. K. Mao, PI) as part of an Energy Frontier Research Center, and with partial funding from the DTRA Advanced Energetics Program and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 6 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686397 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300185 ER PT S AU Aslam, TD Gustavsen, RL Sanchez, NJ Bartram, BD AF Aslam, Tariq D. Gustavsen, Richard L. Sanchez, Nathaniel J. Bartram, Brian D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI AN EQUATION OF STATE FOR POLYMETHYLPENTENE (TPX) INCLUDING MULTI-SHOCK RESPONSE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs AB The equation of state (EOS) of polymethylpentene (TPX) is examined through both single shock Hugoniot data as well as more recent multi-shock compression and release experiments. Results from the recent multi-shock experiments on LANL's two-stage gas gun will be presented. A simple conservative Lagrangian numerical scheme utilizing total variation diminishing interpolation and an approximate Riemann solver will be presented as well as the methodology of calibration. It is shown that a simple Mie-Gruneisen EOS based on a Keane fitting form for the isentrope can replicate both the single shock and multi-shock experiments. C1 [Aslam, Tariq D.; Gustavsen, Richard L.; Sanchez, Nathaniel J.; Bartram, Brian D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Aslam, TD (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Aslam, Tariq/0000-0002-4263-0401; Gustavsen, Richard/0000-0002-2281-2742 NR 5 TC 1 Z9 1 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686391 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300179 ER PT S AU Baer, MR Root, S Gustavsen, RL Pierce, T DeFisher, S Travers, B AF Baer, M. R. Root, S. Gustavsen, R. L. Pierce, T. DeFisher, S. Travers, B. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI TEMPERATURE DEPENDENT EQUATION OF STATE FOR HMX-BASED COMPOSITES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Isentropic compression; Z accelerator; polymer binders; energetic composites; CTH modeling AB In order to examine the temperature dependence of the equation of state (EOS) of HMX-based explosives, two energetic composites, PBX9501 and PBXN9, were subjected to shockless compression using the Sandia VELOCE magnetic compression system. Prior to compression, the energetic samples were heated to temperatures up to 155 degrees C, presumed to be below the HMX beta - delta phase transition at atmospheric pressure conditions. A Velocity Interferometer System for Any Reflector (VISAR) was used to measure particle velocity of the transmitted compression wave. Temperature corrections in the drive plates and windows were estimated and velocity profile data was analyzed using forward/backward integration methods along with an optimization method to determine unreacted Mie-Gruneisen EOS parameters. C1 [Baer, M. R.; Root, S.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Gustavsen, R. L.; Pierce, T.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [DeFisher, S.; Travers, B.] US Army ARDEC, Picatinny Arsenal, NJ 07806 USA. RP Baer, MR (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. OI Gustavsen, Richard/0000-0002-2281-2742 FU US Department of Energy's NNSA [DE-AC04-94AL85000]; DoD/DOE MOU JMP program FX Sandia is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energys NNSA under contract DE-AC04-94AL85000 and funding for this work was supported by the DoD/DOE MOU JMP program. NR 9 TC 0 Z9 0 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686245 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300033 ER PT S AU Balakrishnan, K Bell, JB Kuhl, AL Howard, WM AF Balakrishnan, Kaushik Bell, John B. Kuhl, Allen L. Howard, W. Michael BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI RIEMANN SOLVER FOR THE NIGMATULIN MODEL OF TWO-PHASE FLOW SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Two-phase flow; Multiphase flow; Riemann solver; Godunov scheme ID MIXTURE THEORY; DETONATION; TRANSITION; COMBUSTION AB The two-phase model of Nigmatulin (Dynamics of Multiphase Media, 1991) is revisited and a second order Godunov solver is constructed for the corresponding Riemann problem using a seven wave structure. This model differs from the well established Baer-Nunziato model (International J. Multiphase Flow, Vol. 12, No. 6, 1986, pp. 861-889) in that it treats the solid phase as incompressible, and also accounts for thermal as well as elastic energies for the solid phase. Numerical results are presented for three classes of Riemann problems, demonstrating the accuracy of the method. The effect of inter-granular stress on the flow physics is investigated and it is shown that this term results in faster wave speeds for higher stresses. This study confirms that the Nigmatulin model can also be useful for the study of two-phase flows. C1 [Balakrishnan, Kaushik; Bell, John B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Kuhl, Allen L.; Howard, W. Michael] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Balakrishnan, K (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. FU U.S. Department of Energy at LLNL [DE-AC52-07NA27344]; DTRA FX This research work was supported by U.S. Department of Energy at LLNL under contract DE-AC52-07NA27344, and by DTRA. The work at LBNL was performed under contract number DE-FC02-06ER41438. NR 12 TC 0 Z9 0 U1 2 U2 14 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686569 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300357 ER PT S AU Barton, N Arsenlis, A Rhee, M Marian, J Bernier, JV Tang, MJ Yang, L AF Barton, Nathan Arsenlis, Athanasios Rhee, Moono Marian, Jaime Bernier, Joel V. Tang, Meijie Yang, Lin BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI A MULTI-SCALE STRENGTH MODEL WITH PHASE TRANSFORMATION SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Strength; Multi-scale; Phase Transformation; Vanadium AB We present a multi-scale strength model that includes phase transformation. In each phase, strength depends on pressure, strain rate, temperature, and evolving dislocation density descriptors. A donor cell type of approach is used for the transfer of dislocation density between phases. While the shear modulus can be modeled as smooth through the BCC to rhombohedral transformation in vanadium, the multi-phase strength model predicts abrupt changes in the material strength due to changes in dislocation kinetics. In the rhombohedral phase, the dislocation density is decomposed into populations associated with short and long Burgers vectors. Strength model construction employs an information passing paradigm to span from the atomistic level to the continuum level. Simulation methods in the overall hierarchy include density functional theory, molecular statics, molecular dynamics, dislocation dynamics, and continuum based approaches. We demonstrate the behavior of the model through simulations of Rayleigh Taylor instability growth experiments of the type used to assess material strength at high pressure and strain rate. C1 [Barton, Nathan; Arsenlis, Athanasios; Rhee, Moono; Marian, Jaime; Bernier, Joel V.; Tang, Meijie; Yang, Lin] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Barton, N (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. NR 10 TC 3 Z9 3 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686570 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300358 ER PT S AU Belof, JL Cavallo, RM Olson, RT King, RS Gray, GT Holtkamp, DB Chen, SR Rudd, RE Barton, NR Arsenlis, A Remington, BA Park, HS Prisbrey, ST Vitello, PA Bazan, G Mikaelian, KO Comley, AJ Maddox, BR May, MJ AF Belof, Jonathan L. Cavallo, Robert M. Olson, Russell T. King, Robert S. Gray, George T., III Holtkamp, David B. Chen, Shuh-Rong Rudd, Robert E. Barton, Nathan R. Arsenlis, Athanasios Remington, Bruce A. Park, Hye-Sook Prisbrey, Shon T. Vitello, Peter A. Bazan, Grant Mikaelian, Karnig O. Comley, Andrew J. Maddox, Brian R. May, Mark J. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI RAYLEIGH-TAYLOR STRENGTH EXPERIMENTS OF THE PRESSURE-INDUCED alpha ->epsilon ->alpha ' PHASE TRANSITION IN IRON SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE dynamic experiment; iron; phase transition; strength; proton radiography ID TRANSFORMATIONS; INSTABILITY AB We present here the first dynamic Rayleigh-Taylor (RT) strength measurement of a material undergoing solid-solid phase transition. Iron is quasi-isentropically driven across the pressure-induced bcc (alpha-Fe)-> hcp (epsilon-Fe) phase transition and the dynamic strength of the alpha, epsilon and reverted alpha' phases have been determined via proton radiography of the resulting Rayleigh-Taylor unstable interface between the iron target and high-explosive products. Simultaneous velocimetry measurements of the iron free surface yield the phase transition dynamics and, in conjunction with detailed hydrodynamic simulations, allow for determination of the strength of the distinct phases of iron. Forward analysis of the experiment via hydrodynamic simulations reveals significant strength enhancement of the dynamically-generated e-Fe and reverted alpha'-Fe, compareable in magnitude to the strength of austenitic stainless steels. C1 [Belof, Jonathan L.; Cavallo, Robert M.; Rudd, Robert E.; Barton, Nathan R.; Arsenlis, Athanasios; Remington, Bruce A.; Park, Hye-Sook; Prisbrey, Shon T.; Vitello, Peter A.; Bazan, Grant; Mikaelian, Karnig O.; Maddox, Brian R.; May, Mark J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Olson, Russell T.; King, Robert S.; Gray, George T., III; Holtkamp, David B.; Chen, Shuh-Rong] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Comley, Andrew J.] Atom Weapons Estab, Reading, Berks RG7 4PR, England. RP Belof, JL (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. NR 15 TC 1 Z9 1 U1 1 U2 16 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686572 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300360 ER PT S AU Boettger, JC Honnell, KG Peterson, JH Greeff, CW Crockett, SD AF Boettger, Jonathan C. Honnell, Kevin G. Peterson, Jeffrey H. Greeff, Carl W. Crockett, Scott D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI TABULAR EQUATION OF STATE FOR GOLD SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Gold; equation of state; Hugoniot; diamond anvil cell; thermal expansion; heat capacity; melt ID NONHYDROSTATIC COMPRESSION; PRESSURE SCALE; EARTHS MANTLE; COPPER; GPA; SILVER; TEMPERATURE; DIFFRACTION; PLATINUM; SOLIDS AB A new, SESAME-type equation of state (EOS), suitable for use in hydrodynamic calculations, is described for gold. Pressures, internal energies, and Helmholtz free energies are tabulated on a rectangular temperature-and-density grid, spanning densities from 0 - 36 g/cc, temperatures from 0 - 800 eV, and extending up to pressures of 800 GPa. The EOS is constructed using the standard decomposition of the pressure into a static-lattice cold curve, a thermal nuclear contribution, and a thermal electronic contribution. The cold curve is derived from existing diamond-anvil-cell measurements, the thermal nuclear contribution from the Johnson model, and the thermal electronic contribution using Thomas-Fermi-Dirac theory. Predictions of the new EOS (SESAME 2705) for the cold curve, room-temperature isotherm, principal Hugoniot, thermal expansion, heat capacity, melt line, and vapor pressure compare favorably with experimental data and are superior to the EOS currently available in the SESAME library (SESAME 2700). C1 [Boettger, Jonathan C.; Honnell, Kevin G.; Peterson, Jeffrey H.; Greeff, Carl W.; Crockett, Scott D.] Los Alamos Natl Lab, Computat Phys Div, MS F663, Los Alamos, NM 87545 USA. RP Honnell, KG (reprint author), Los Alamos Natl Lab, Computat Phys Div, MS F663, Los Alamos, NM 87545 USA. EM kgh@lanl.gov RI Greeff, Carl/N-3267-2013; Peterson, Jeffrey/N-6668-2016; OI Peterson, Jeffrey/0000-0001-9425-4674; Greeff, Carl/0000-0003-0529-0441 FU U.S. Dept. of Energy [DE-AC52-06NA25396.] FX Los Alamos National Laboratory is operated by Los Alamos National. Security, LLC, for the U.S. Dept. of Energy under contract DE-AC52-06NA25396. NR 43 TC 4 Z9 5 U1 2 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686402 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300190 ER PT S AU Bolme, CA Smith, RF McGrane, SD Moore, DS Collins, GW AF Bolme, C. A. Smith, R. F. McGrane, S. D. Moore, D. S. Collins, G. W. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI COHERENT ANTI-STOKES RAMAN SCATTERING OF LASER SHOCK COMPRESSED alpha-QUARTZ SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Coherent anti-Stokes Raman scattering; quartz; amorphization ID VITREOUS SILICA; 60 KBAR; Z-CUT; AMORPHIZATION; PRESSURE AB We have developed the capability to perform in situ coherent anti-Stokes Raman scattering (CARS) spectroscopy on materials that are dynamically compressed using the Janus laser at Lawrence Livermore National Laboratory. We measured the CARS spectrum of alpha-quartz that was shocked above the Hugoniot elastic limit along the c-axis to 19.0 GPa. These data show that the Si-O-Si angle, which is natively 144 becomes a distribution of angles ranging from 139 to 146. The data also observe a significant increase in the broad peak above 600 cm(-1) that is attributed to defects in amorphous silica. Previous studies have shown these features in shock recovered alpha-quartz samples that have undergone varying amounts of amorphization, and these data show strong evidence of amorphization of quartz at a pressure below that of the amorphization observed in the shock-recovered samples. C1 [Bolme, C. A.; McGrane, S. D.; Moore, D. S.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Smith, R. F.; Collins, G. W.] Lawrence Livermore Natl Lab, Shock Phys, Livermore, CA 94550 USA. RP Bolme, CA (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RI Moore, David/C-8692-2013; OI Mcgrane, Shawn/0000-0002-2978-3980 NR 16 TC 3 Z9 3 U1 1 U2 19 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686586 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300374 ER PT S AU Brandl, C Germann, TC AF Brandl, Christian Germann, Timothy C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK LOADING AND RELEASE OF A SMALL ANGLE TILT GRAIN BOUNDARY IN CU SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Molecular dynamics; dynamic loading; Cu ID MOLECULAR-DYNAMICS; SIMULATION AB Molecular dynamics simulations are performed to study the response of a dislocation tilt wall in Cu subjected to dynamic shock compression and release. We introduce a boundary condition for modeling the dynamics of a single interface subject to uniaxial loading parallel to the interface, avoiding artifacts from either periodic boundaries or free surfaces. The microstructure response for the small angle tilt boundary considered here is analyzed in terms of dislocation-dislocation interactions and the restoring forces which enable reversible dislocation motion upon release. C1 [Brandl, Christian; Germann, Timothy C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Brandl, C (reprint author), Los Alamos Natl Lab, Div Theoret, T-1, Los Alamos, NM 87545 USA. RI Brandl, Christian/C-6405-2009; OI Brandl, Christian/0000-0003-1587-4678; Germann, Timothy/0000-0002-6813-238X NR 16 TC 0 Z9 0 U1 1 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686519 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300307 ER PT S AU Briggs, ME Faulkner, J Hull, LM Shinas, MA AF Briggs, M. E. Faulkner, J. Hull, L. M. Shinas, M. A. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI VELOCITY SPECTRA FROM EXPLOSIVELY DRIVEN POWDERS AND BALLS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Velocity Spectra; powder; rubble AB The capability to measure velocity distributions using Photon Doppler Velocimetry (PDV) has given rise to much data that were not measurable with previous velocimetry techniques. In our PDV measurements on explosively driven metals, we have often seen a single velocity disappear in a wide distribution of velocities. We have attributed this to HE gases, metal pieces, or a mix emerging from cracks in the metal after it fails. However, we are unaware of any experiments that demonstrate this interpretation. We have applied X-rays, cameras and PDV to explosively driven powders, balls and brass rings and found PDV spectra similar to what we observed in our experiments in which the metal fails. We present these spectra to help workers interpret their velocity spectra. C1 [Briggs, M. E.; Faulkner, J.; Hull, L. M.; Shinas, M. A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Briggs, ME (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 2 TC 0 Z9 0 U1 0 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686301 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300089 ER PT S AU Brundage, AL Gump, JC AF Brundage, A. L. Gump, J. C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MODELING COMPRESSIVE REACTION AND ESTIMATING MODEL UNCERTAINTY IN SHOCK LOADED POROUS SAMPLES OF HEXANITROSTILBENE (HNS) SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Energetic materials; shock initiation; deflagration-to-detonation transition; EOS; CTH AB Neat pressings of HNS powders have been used in many explosive applications for over 50 years. However, characterization of its crystalline properties has lagged that of other explosives, and the solid stress has been inferred from impact experiments or estimated from mercury porosimetry. This lack of knowledge of the precise crystalline isotherm can contribute to large model uncertainty in the reacted response of pellets to shock impact. At high impact stresses, deflagration-to-detonation transition (DDT) processes initiated by compressive reaction have been interpreted from velocity interferometry at the surface of distended HNS-FP pellets. In particular, the Baer-Nunziato multiphase model in CTH, Sandia's Eulerian, finite volume shock propagation code, was used to predict compressive waves in pellets having approximately a 60% theoretical maximum density (TMD). These calculations were repeated with newly acquired isothermal compression measurements of fine-particle HNS using diamond anvil cells to compress the sample and powder x-ray diffraction to obtain the sample volume at each pressure point. Hence, estimating the model uncertainty provides a simple method for conveying the impact of future model improvements based upon new experimental data. C1 [Brundage, A. L.] Sandia Natl Labs, Engn Sci Ctr, POB 5800, Albuquerque, NM 87185 USA. [Gump, J. C.] US Navy, Surface Warhead Ctr, Indian Head, MD 20640 USA. RP Brundage, AL (reprint author), Sandia Natl Labs, Engn Sci Ctr, POB 5800, Albuquerque, NM 87185 USA. FU Sandia's ASC PEM program; Sandia National Laboratories is a multi-program laboratory; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The computational work was funded by Sandias ASC P&EM program. 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 0 Z9 0 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686333 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300121 ER PT S AU Buttler, WT Oro, DM Preston, DL Mikaelian, KO Cherne, FJ Hixson, RS Mariam, FG Morris, C Stone, JB Terrones, G Tupa, D AF Buttler, W. T. Oro, D. M. Preston, D. L. Mikaelian, K. O. Cherne, F. J. Hixson, R. S. Mariam, F. G. Morris, C. Stone, J. B. Terrones, G. Tupa, D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI THE STUDY OF HIGH-SPEED SURFACE DYNAMICS USING A PULSED PROTON BEAM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Ejecta; Ejecta modeling; Richtmyer-Meshkov instability; Proton Radiograhy ID INSTABILITY; TAYLOR; FLUIDS AB We present experimental results supporting physics based ejecta model development, where we assume ejecta form as a special limiting case of a Richtmyer-Meshkov (RM) instability with Atwood number A = -1. We present and use data to test established RM spike and bubble growth rate theory through application of modern laser Doppler velocimetry techniques applied in a novel manner to coincidentally measure bubble and spike velocities from shocked metals. We also explore the link of ejecta formation from a solid material to its plastic flow stress at high-strain rates (10(7)/s) and high strains (700%). C1 [Buttler, W. T.; Oro, D. M.; Hixson, R. S.; Mariam, F. G.; Morris, C.; Stone, J. B.; Tupa, D.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. RP Buttler, WT (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. OI Terrones, Guillermo/0000-0001-8245-5022; Morris, Christopher/0000-0003-2141-0255; Tupa, Dale/0000-0002-6265-5016; Cherne, Frank/0000-0002-8589-6058 NR 14 TC 7 Z9 7 U1 3 U2 21 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686446 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300234 ER PT S AU Carpenter, JH AF Carpenter, John H. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ADAPTIVE TABULATION FOR VERIFIED EQUATIONS OF STATE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE equation of state; adaptive tabulation; verification AB A new adaptive tabulation scheme for multi-phase equations of state (EOS) is described. Adaptation allows verification that a table represents an EOS model to some desired accuracy at a much lower computational cost than standard tables. Computational efficiency is provided through the use of a quad-tree representation. Using both rectangular and triangular interpolation regions results in accurate descriptions of phase boundaries. The new format is demonstrated on a representative multi-phase EOS model. C1 Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Carpenter, JH (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 9 TC 0 Z9 0 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686401 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300189 ER PT S AU Cawkwell, MJ Sanville, EJ Mniszewski, SM Niklasson, AMN AF Cawkwell, M. J. Sanville, E. J. Mniszewski, S. M. Niklasson, A. M. N. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SELF-CONSISTENT TIGHT-BINDING MOLECULAR DYNAMICS SIMULATIONS OF SHOCK-INDUCED REACTIONS IN HYDROCARBONS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Molecular dynamics; self-consistent tight-binding; shock chemistry; hydrocarbons AB A series of reactive molecular dynamics (MD) simulations of the shock compression of liquid ethane and ethene have been performed using a self-consistent tight-binding (SC-TB) model for hydrocarbons. We employ a recursive purification algorithm for the computation of the density matrix that enables a rapid evaluation of interatomic forces using dense matrix algebra on graphics processing units (GPUs) or sparse matrix algebra for O(N) performance. We achieve a precise long-term conservation of the total energy during microcanonical MD by propagating self-consistently calculated quantities using the extended Lagrangian Born-Oppenheimer MD scheme. No shock-induced reactions were observed during our simulations of liquid ethane, but liquid ethene underwent radical chain polymerization reactions under relatively weak shocks. C1 [Cawkwell, M. J.; Sanville, E. J.; Mniszewski, S. M.; Niklasson, A. M. N.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Cawkwell, MJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Mniszewski, Susan/0000-0002-0077-0537; Cawkwell, Marc/0000-0002-8919-3368 NR 14 TC 2 Z9 2 U1 1 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686518 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300306 ER PT S AU Chellappa, RS Dattelbaum, DM Sheffield, S Robbins, D AF Chellappa, Raja S. Dattelbaum, Dana M. Sheffield, Stephen Robbins, David BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI PRESSURE-INDUCED POLYMERIZATION IN SUBSTITUTED ACETYLENES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE High Pressure; X-ray Diffraction; Polymerization Reactions; Substituted Acetylenes AB A fundamental understanding of shock-induced chemical reactions in organics is still lacking and there are limited studies devoted to determining reaction mechanisms, evolution of bonding, and effect of functional group substitutions. The fast timescale of reactions occurring during shock compression create significant experimental challenges (diagnostics) to fully quantify the mechanisms involved. Static compression combined with temperature provides a complementary route to investigate the equilibrium phase space and metastable intermediates under extreme P-T conditions. In this study, we present our results from our ongoing high pressure in situ synchrotron x-ray diffraction experiments on substituted acetylenes: tert-butyl acetylene [TBA: (CH3)(3)-C CH] and ethynyl trimethylsilane [ETMS: (CH3)(3)-SiC CH]. We observed that the onset pressure of chemical reactions (at room temperature) in these compounds is higher under static compression (TBA: 12 GPa and ETMS: 17.6 GPa) when compared to shock input pressures (TBA: 6.1 GPa and ETMS: 6.6 GPa). At elevated temperatures, reactivity was observed to occur at pressures comparable to shock conditions. The products were polymeric in nature, recovered to ambient conditions with little degradation. C1 [Chellappa, Raja S.; Dattelbaum, Dana M.; Sheffield, Stephen; Robbins, David] Los Alamos Natl Lab, Shock & Detonat Phys WX 9, Los Alamos, NM 87545 USA. RP Chellappa, RS (reprint author), Los Alamos Natl Lab, Shock & Detonat Phys WX 9, POB 1663, Los Alamos, NM 87545 USA. NR 5 TC 1 Z9 1 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686548 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300336 ER PT S AU Cheng, BL Glimm, J Sharp, DH Lim, H AF Cheng, Baolian Glimm, J. Sharp, D. H. Lim, H. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MODELING TURBULENT MIXING SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Hydrodynamic instabilities; turbulent mix ID RAYLEIGH-TAYLOR; DEPENDENCE AB Fluid mixing is an important phenomenon in many physical applications from supernova explosions to genetic structure formations. Moving interfaces between distinct fluids in a multi-fluid system are often unstable. Small perturbations at such interfaces grow as a result of nonlinear hydrodynamic processes, and evolve into turbulent mixing regions. In this work, we present theoretical models to predict the mixing growth rates and numerical simulations for the chaotic mixing fluids. Our results are in good agreement with experiments. C1 [Cheng, Baolian; Sharp, D. H.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Glimm, J.; Lim, H.] Univ Stony Brook, Dept Appl Math & Stat, New York, NY 11794 USA. RP Cheng, BL (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. FU U.S. Department of Energy by the Los Alamos National Laboratory [W-7405-ENG-36] FX This work was performed under the auspices of the U.S. Department of Energy by the Los Alamos National Laboratory under contract numberW-7405-ENG-36. NR 15 TC 0 Z9 0 U1 1 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686593 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300381 ER PT S AU Cherne, FJ Dimonte, G Germann, TC AF Cherne, Frank J. Dimonte, Guy Germann, Timothy C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI RICHTMYER-MESHKOV INSTABILITY EXAMINED WITH LARGE-SCALE MOLECULAR DYNAMICS SIMULATIONS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Richtmyer-Meshkov instability; ejecta formation; molecular dynamics; copper ID SURFACES; METALS; EJECTA AB We have performed a series of large-scale classical molecular dynamics simulations with nearly 54 million atoms to examine the development of the Richtmyer-Meshkov (RM) instability. The calculations utilize an embedded atom method potential for copper, and were performed at shock pressures between 82 GPa and 401 GPa, which is both above and below the melt transition. A sinusoidal profile with a 257 nm wavelength and varying amplitudes was created on the free surface to study how the spikes and the bubbles grow as a function of amplitude and shock strength. For conditions where the copper is melted, we observe the growth of the RM instability into bubbles and spikes similar to fluid simulations. At conditions below the melt transition, certain amplitudes showed a series of accelerations/decelerations in the growth of the spike until a complete arrest of the spike growth occurred due to the underlying strength of the material. C1 [Cherne, Frank J.; Dimonte, Guy; Germann, Timothy C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Cherne, FJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Germann, Timothy/0000-0002-6813-238X; Cherne, Frank/0000-0002-8589-6058 NR 17 TC 2 Z9 2 U1 1 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686521 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300309 ER PT S AU Chidester, SK Garcia, F Vandersall, KS Tarver, CM Ferranti, L AF Chidester, Steven K. Garcia, Frank Vandersall, Kevin S. Tarver, Craig M. Ferranti, Louis, Jr. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI LOW VELOCITY IMPACT EXPERIMENTS ON THE EXPLOSIVE LX-10 WITH MODELING OF REACTION VIOLENCE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Explosive; HMX-based; LX-10; low velocity impact; reaction violence AB A new gas gun capability designed for the velocity range of similar to 20-400 m/s was used to study the mechanisms of low-velocity impact ignition and reaction violence of explosive targets in safety studies. Hemispherical charges of the HMX-based explosive LX-10 (95% HMX, 5% Viton binder) assembled in a polycarbonate target ring were impacted by a 6.35 mm diameter hardened steel rod protruding from a projectile at velocities ranging from 36 to 374 m/s. Digital high-speed (Phantom v12) cameras were utilized to capture the times of first ignition and a Photonic Doppler Velocimetry (PDV) probe placed at the rear of the target was used to measure the free surface velocity histories of an aluminum foil on the LX-10 surface to quantify the resulting reaction violence. The Ignition and Growth reactive flow model for LX-10 was used to compare the relative violence of these reactions to the intentional detonation of an equivalent LX-10 charge. It was found that comparing the model results to that of the experiment using this impactor geometry within the tested velocity range, the reaction violence increased with velocity from 45-374 m/s and only a small fraction of material appears to react during the impact. C1 [Chidester, Steven K.; Garcia, Frank; Vandersall, Kevin S.; Tarver, Craig M.; Ferranti, Louis, Jr.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Chidester, SK (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. NR 9 TC 0 Z9 0 U1 1 U2 12 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686356 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300144 ER PT S AU Clements, BE Thompson, DG Luscher, DJ DeLuca, R Brown, GW AF Clements, B. E. Thompson, D. G. Luscher, D. J. DeLuca, R. Brown, G. W. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI TAYLOR IMPACT TESTS AND SIMULATIONS OF PLASTIC BONDED EXPLOSIVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Taylor Impact; PBX 9501; PBXN-9; ABAQUS; Fracture; Fragmentation AB Taylor impact tests were conducted on plastic bonded explosives PBX 9501 and PBXN-9 for impact velocities between 80 and 214 m/s. High-speed photography was used to image the impact event at a rate of one frame for every 25 mu s. For early times, PBXN-9 showed large-deformation mushrooming of the explosive cylinders, followed by fragmentation by an amount proportional to the impact speed, was observed at all velocities. PBX 9501 appeared to be more brittle than PBXN-9, the latter demonstrated a more viscoelastic response. The post-shot fragments were collected and particle size distributions were obtained. The constitutive model ViscoSCRAM was then used to model the Taylor experiments using the finite element code ABAQUS. Prior to the Taylor simulations, ViscoSCRAM was parameterized for the two explosives using uniaxial stress-strain data. Simulating Taylor impact tests validates the model in situations undergoing extreme damage and fragmentation. C1 [Clements, B. E.; Thompson, D. G.; Luscher, D. J.; DeLuca, R.; Brown, G. W.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Clements, BE (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Clements, Brad/0000-0002-9664-637X NR 5 TC 1 Z9 1 U1 1 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686365 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300153 ER PT S AU Cochrane, KR Desjarlais, MP Mattsson, TR AF Cochrane, Kyle R. Desjarlais, Michael P. Mattsson, Thomas R. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DENSITY FUNCTIONAL THEORY (DFT) SIMULATIONS OF POLYETHYLENE: PRINCIPAL HUGONIOT, SPECIFIC HEATS, COMPRESSION AND RELEASE ISENTROPES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE EOS; DFT; Polyethylene; Dissociation ID AUGMENTED-WAVE METHOD AB An accurate equation of state (EOS) for polyethylene is required in order to model high energy density experiments for CH2 densities above 1 g/cc, temperatures above 1 eV, and pressures above 1 Mbar. Density Functional Theory (DFT) based molecular dynamics has been established as a method capable of yielding high fidelity results for many materials at a wide range of pressures and temperatures and has recently been applied to complex polymers such as polyethylene [1]. Using high density polyethylene as the reference state, we compute the principal Hugoniot to 350 GPa, compression isentrope, and several release isentropes from states on the principal Hugoniot. We also calculate the specific heat and the dissociation along the Hugoniot. Our simulation results are validated by comparing to experimental data [2, 3] and then used to construct a wide range EOS. C1 [Cochrane, Kyle R.] Raytheon Ktech Corp, Albuquerque, NM 87123 USA. [Desjarlais, Michael P.; Mattsson, Thomas R.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Cochrane, KR (reprint author), Raytheon Ktech Corp, Albuquerque, NM 87123 USA. 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 Energys National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 12 TC 5 Z9 5 U1 2 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686512 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300300 ER PT S AU Cooper, MA Trott, WM Schmitt, RG Short, M Jackson, SI AF Cooper, M. A. Trott, W. M. Schmitt, R. G. Short, M. Jackson, S. I. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ANFO RESPONSE TO LOW-STRESS PLANAR IMPACTS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE ORVIS; interferometry; impact: velocity AB Ammonium Nitrate plus Fuel Oil (ANFO) is a non-ideal explosive where the mixing behavior of the mm-diameter prills with the absorbed fuel oil is of critical importance for chemical energy release. The large-scale heterogeneity of ANFO establishes conditions uniquely suited for observation using the spatially-and temporally-resolved line-imaging ORVIS (Optically Recording Velocity Interferometer System) diagnostic. The first demonstration of transmitted wave profiles in ANFO from planar impacts using a single-stage gas gun is reported. Major observations including an extended compaction precursor, post-shock particle velocity variations and between-prill jetting are reported. C1 [Cooper, M. A.; Trott, W. M.; Schmitt, R. G.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Short, M.; Jackson, S. I.] Los Alamos Natl Lab, Shock & Detonat Phys, Los Alamos, NM 87544 USA. RP Cooper, MA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. OI Jackson, Scott/0000-0002-6814-3468 FU Sandia National Laboratories is a multiprogram laboratory; Sandia Corporation,; Lockheed Martin Company,; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; [LA-UR 11-04325] FX Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energys National Nuclear Security Administration under Contract DE-AC04-94AL85000. Approved forpublic release, LA-UR 11-04325. NR 7 TC 3 Z9 3 U1 0 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686349 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300137 ER PT S AU Cooper, MA Trott, WM AF Cooper, M. A. Trott, W. M. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ON THE DEVELOPMENT OF AN IMPACT-LOADED WEDGE TEST USING ORVIS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE ORVIS; interferometry; impact: velocity AB Experiments using a wedge-shaped explosive sample shocked with an attenuator-explosive booster are historically used to provide data for fitting an empirical relationship between the input stress and shock-to-detonation run distance. Recent problems with plane wave lens availability and increased needs for characterizing novel explosive formulations have highlighted the need for a modernized approach to traditional wedge tests. We present our concept of an impact-loaded wedge test which uses a gas gun, a wedge-shaped explosive sample and the line-imaging ORVIS (Optically Recording Velocity Interferometer System) diagnostic. The ORVIS optical configuration is modified from the standard configuration to project the laser line onto the inclined surface of the wedge-shaped sample where the return light is collected with a streak camera. Initial data of shock breakout in inert samples are presented. C1 [Cooper, M. A.; Trott, W. M.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Cooper, MA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 6 TC 0 Z9 0 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686310 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300098 ER PT S AU Curtis, JP Jones, AG Hughes, CT Reaugh, JE AF Curtis, J. P. Jones, A. G. Hughes, C. T. Reaugh, J. E. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MODELING VIOLENT REACTION FOLLOWING LOW SPEED IMPACT ON CONFINED EXPLOSIVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Low speed impact; high explosive; violent reaction; Steven Test; friction; ignition AB To ensure the safe storage and deployment of explosives it is important to understand the mechanisms that give rise to ignition and reaction growth in low speed impacts. The High Explosive Response to Mechanical Stimulus (HERMES) material model, integrated in the Lagrangian code LS-DYNA, has been developed to model the progress of the reaction after such an impact. The low speed impact characteristics of an HMX based formulation have been examined using the AWE Steven Test. Axisymmetric simulations of an HMX explosive in the AWE Steven Test have been performed. A sensitivity study included the influence of friction, mesh resolution, and confinement. By comparing the experimental and calculated results, key model parameters which determine the explosive's response in this configuration have been identified. The model qualitatively predicts the point of ignition within the vehicle. Future refinements are discussed. C1 [Curtis, J. P.; Jones, A. G.; Hughes, C. T.] AWE Aldermaston, Reading RG7 4PR, Berks, England. [Reaugh, J. E.] LLNL, Livermore, CA 94551 USA. RP Curtis, JP (reprint author), AWE Aldermaston, Reading RG7 4PR, Berks, England. FU US DOE; LLNL [DEAC52- 07NA27344]; US DoD/DOE Munitions Technology Development Program FX JERs activity was performed under the auspices of the US DOE by LLNL under Contract DEAC52- 07NA27344, and partially funded by the Joint US DoD/DOE Munitions Technology Development Program. NR 8 TC 1 Z9 1 U1 0 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686367 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300155 ER PT S AU Dattelbaum, DM Sheffield, SA AF Dattelbaum, Dana M. Sheffield, Stephen A. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK-INDUCED CHEMICAL REACTIONS IN SIMPLE ORGANIC MOLECULES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock-induced reactions; high-pressure chemistry; shock compression; equation-of-state ID LIQUID CARBON-DISULFIDE; COMPRESSION DATA; HIGH-PRESSURE; SPECTROSCOPY; INFORMATION AB Interrogating chemical reactions behind a shock front is immensely difficult and, as a result, the details of shock-induced chemistry remain poorly understood. Previous research has shown that dimerizations, polymerizations, ring-opening and decomposition reactions can occur under shock compression, depending on molecular structure. Questions regarding the thresholds for incipient reaction, the nature of first and subsequent reaction steps, and the influence of shock input conditions on reaction kinetics remain to be answered. Here, we have applied in-situ electromagnetic gauging at multiple Lagrangian positions to elucidate the evolution of multiple-wave structures associated with shock-induced reactions of several simple functional groups: carbon-carbon double (-C=C-) and triple bonds, and nitriles. The relative order of group reactivity under single shock conditions for these simple molecules is discussed. From measurements of the reactive flow, we have obtained detailed information about the temporal evolution of the waves, and global kinetic rates associated with transformation(s) between partially-and fully-reacted states. Near the reactive thresholds, evolution in particle velocities point to reaction timescales on the order of tens-to-hundreds of nanoseconds. C1 [Dattelbaum, Dana M.; Sheffield, Stephen A.] Los Alamos Natl Lab, Shock & Detonat Phys WX 9, Los Alamos, NM 87545 USA. RP Dattelbaum, DM (reprint author), Los Alamos Natl Lab, Shock & Detonat Phys WX 9, MS P952, Los Alamos, NM 87545 USA. NR 27 TC 3 Z9 3 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686357 PG 6 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300145 ER PT S AU Dennis-Koller, D Escobedo-Diaz, JP Cerreta, EK Bronkhorst, CA Hansen, B Lebensohn, R Mourad, H Patterson, B Tonks, D AF Dennis-Koller, D. Escobedo-Diaz, J. P. Cerreta, E. K. Bronkhorst, C. A. Hansen, B. Lebensohn, R. Mourad, H. Patterson, B. Tonks, D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI CONTROLLED SHOCK LOADING CONDITIONS FOR MICRSTRUCTURAL CORRELATION OF DYNAMIC DAMAGE BEHAVIOR SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE spall; fracture; OFHC Cu; soft recovery; shock wave shape ID FRACTURE; METALS; SPALL AB Materials performance is recognized as being central to many emergent technologies. Future technologies will place increasing demands on materials performance with respect to extremes in stress, strain, temperature, and pressure. In this study, the dynamic ductile damage evolution of OFHC Cu is explored as a test bed to understand the role of spatial effects due to loading profile and defect density. Well-characterized OFHC Cu samples of 30 mu m, 60 mu m, 100 mu m, and 200 mu m grain sizes were subjected to plate impact uniaxial strain loading at 1.5 GPa. This spall geometry produced early stage (incipient) damage in the Cu samples that could be correlated to microstructural features in metallographic analysis. The recovered damaged microstructure was examined using traditional 2D metallographic techniques (optical and electron microscopy) as well as 3D x-ray microtomography. Calculated spall strength from the free surface velocimetry (VISAR) showed no change with respect to changes in grain size, however, the magnitude of the peak after the first pull-back as well as rate of re-acceleration are dependent on grain size and can be correlated to damage observed in the recovered samples. These results reveal a critical length scale for the transition from a nucleation dominated regime to a growth dominated regime for the damage evolution process. The results show that for samples with small (30 mu m) and large (200 mu m) grain sizes the growth of voids is dominated by coalescence, whereas for medium (60 mu m and 100 mu m) grain sizes the growth is restricted to a much slower process of individual void growth. Electron backscatter diffraction reveals that voids preferentially nucleate at grain boundaries with high misorientation angles while special boundaries (low angle Sigma 1 and high angle Sigma 3) proved to be resistant to void nucleation. Based on these findings, mechanisms for the void nucleation/growth and coalescence are proposed. C1 [Dennis-Koller, D.; Escobedo-Diaz, J. P.; Cerreta, E. K.; Bronkhorst, C. A.; Hansen, B.; Lebensohn, R.; Mourad, H.; Patterson, B.; Tonks, D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Dennis-Koller, D (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RI Bronkhorst, Curt/B-4280-2011; Escobedo, Juan/J-9077-2012; Lebensohn, Ricardo/A-2494-2008; OI Bronkhorst, Curt/0000-0002-2709-1964; Lebensohn, Ricardo/0000-0002-3152-9105; Escobedo-Diaz, Juan/0000-0003-2413-7119; Patterson, Brian/0000-0001-9244-7376 NR 10 TC 1 Z9 1 U1 0 U2 11 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686525 PG 6 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300313 ER PT S AU Erskine, DJ AF Erskine, David J. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI RECOVERING A SHORT TIMESCALE SIGNAL FROM A PAIR OF LONG-DELAY VISARS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE VISAR; velocity interferometry ID INTERFEROMETER AB We introduce the benefits of analyzing VISAR data in the Fourier domain, particularly for recovering the short time scale signal component. In particular, by combining data from two VISARS having different long delays, we effectively reproduce the short time resolution ability of a short delay while retaining the superior sensitivity to absolute velocity of a long delay. Two different delays are generally desired, not only to untangle integer fringe skips, but to circumvent the fact that a single VISAR cannot record signal components of frequencies periodic with its reciprocal delay. Combining two different delays solves this. We treat the VISARs as linear filters and process and combine the signals in the Fourier domain with a direct equation, without any iteration of time-retarded equations. The technique is demonstrated with a numerical simulation. C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Erskine, DJ (reprint author), Lawrence Livermore Natl Lab, L-487, Livermore, CA 94550 USA. EM erskine1@llnl.gov NR 5 TC 1 Z9 1 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686308 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300096 ER PT S AU Erskine, DJ Smith, RF Bolme, C Celliers, P Collins, G AF Erskine, David J. Smith, R. F. Bolme, C. Celliers, P. Collins, G. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI TWO-DIMENSIONAL IMAGING VELOCITY INTERFEROMETRY: TECHNIQUE AND DATA ANALYSIS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE VISAR; velocity interferometry AB We describe the data analysis procedures for an emerging interferometric technique for measuring motion across a two-dimensional image at a moment in time, i.e. a snapshot 2d-VISAR. C1 [Erskine, David J.; Smith, R. F.; Bolme, C.; Celliers, P.; Collins, G.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Erskine, DJ (reprint author), Lawrence Livermore Natl Lab, L-487, Livermore, CA 94550 USA. EM erskine1@llnl.gov OI Bolme, Cynthia/0000-0002-1880-271X NR 9 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686294 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300082 ER PT S AU Fensin, SJ Cerreta, EK Escobedo, JP Gray, GT Farrow, A Trujillo, CP Lopez, MF AF Fensin, S. J. Cerreta, E. K. Escobedo, J. P. Gray, G. T., III Farrow, A. Trujillo, C. P. Lopez, M. F. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI THE ROLE OF INTERFACES ON DYNAMIC DAMAGE IN TWO PHASE METALS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Grain Boundary; Dynamic damage; Alloy ID EVOLUTION; COPPER AB For ductile metals, the process of dynamic fracture during shock loading is thought to occur through nucleation of voids, void growth, and then coalescence that leads to material failure. Particularly for high purity metals, it has been observed by numerous investigators that voids appear to heterogeneously nucleate at grain boundaries. However, for materials of engineering significance, those with inclusions, second phase particles, or chemical banding it is less clear what the role of grain boundaries versus other types of interfaces in the metal will be on nucleation of damage. To approach this problem in a step-wise fashion two materials have been investigated: high purity copper, and copper with 1% lead. These materials have been shock loaded at 1.4 GPa and soft recovered. In-situ VISAR and post mortem metallography reveals significantly less damage in the metals with no lead. The role of lead at grain boundary triple points and its behavior during shock loading will be discussed. C1 [Fensin, S. J.; Cerreta, E. K.; Escobedo, J. P.; Gray, G. T., III; Trujillo, C. P.; Lopez, M. F.] Los Alamos Natl Lab, MST 8, Los Alamos, NM 87544 USA. [Farrow, A.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Fensin, SJ (reprint author), Los Alamos Natl Lab, MST 8, Los Alamos, NM 87544 USA. RI Escobedo, Juan/J-9077-2012; OI Escobedo-Diaz, Juan/0000-0003-2413-7119 FU DOD/DOE Joint Munitions program FX Funding was provided by DOD/DOE Joint Munitions program. NR 7 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686523 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300311 ER PT S AU Fenton, G Grady, D Vogler, T AF Fenton, Gregg Grady, Dennis Vogler, Tracy BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI INTENSE SHOCK COMPRESSION OF POROUS SOLIDS: APPLICATION TO WC AND TA(2)O(5) SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE equation of state; high-pressure effects; porous materials; numerical modeling ID EQUATION; STATE AB The intense shock states achievable within granular or porous solids can be quantified through the application of continuum thermodynamic models. Here emphasis is on distended and granular solids for the purpose of calculating compression paths. In the present paper thermo-physical relations are developed and applied to the shock compression of aerogels and powders. These materials were selected because of previous studies available in the literature and recent high-pressure test results obtained at the Sandia National Laboratories Z-Machine. The relations developed herein have been implemented in the Sandia Laboratories CTH code, specifically within a newly modified version of the P-lambda equation of state. Analytic equations of state similar to P-lambda are usually considered inefficient for hydrocode computation because of the many sub-cycle calculations needed to determine the pressure. However, the main advantage of this newly modified EOS is it allows for the easy creation of novel heterogeneous mixture models, which are usable from the low-pressure crush-up response to extreme pressure states. Comparison between numerical simulation using the new model and experimental data shows good agreement. C1 [Fenton, Gregg; Grady, Dennis] Appl Res Associates, 4300 San Mateo Blvd,Suite A-220, Albuquerque, NM 87110 USA. [Vogler, Tracy] Sandia Natl Labs, Solid Dynam & Energet Mat Dept, Livermore, CA 94550 USA. RP Fenton, G (reprint author), Appl Res Associates, 4300 San Mateo Blvd,Suite A-220, Albuquerque, NM 87110 USA. FU Sandia National Labratories [PO 861392] FX We gratefully acknowledge the support granted under Contract PO 861392 from Sandia National Labratories. NR 8 TC 0 Z9 0 U1 2 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686558 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300346 ER PT S AU Francois, EG Sanders, VE Morris, JS AF Francois, E. G. Sanders, V. E. Morris, J. S. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI FRONT CURVATURE AND RATE STICK DATA ON FORMULATIONS CONTAINING DAAF, TATB, RDX AND HMX INCLUDING DIAMETER AND TEMPERATURE EFFECTS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Front curvature; DAAF; PBXN-7; LAX; Cold temperature performance AB A test series was conducted on formulations containing TATB and RDX (PBXN-7), TATB and HMX (PBXW-14) and DAAF and HMX where corner turning and detonation propagation data were measured. Corner turning is a function of temperature and can be used to evaluate the completeness of explosive work. In order to show cold temperature performance behavior, this test was developed to compare the front curvature of these materials at a variety of diameters, explosive compositions, and temperatures. Shots were fired at ambient and -55 degrees C. The test apparatus developed for this lends itself to streak imaging across the pellet face, and time of arrival scope data from magnet wire embedded between the pellets. The test set up, fixturing and data analysis will be discussed. The results of the shots showed interesting diameter effects on the detonation velocity of the formulations and gave an excellent comparison of the relative curvatures as a function of temperature. C1 [Francois, E. G.; Sanders, V. E.; Morris, J. S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Francois, EG (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 5 TC 0 Z9 0 U1 1 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686346 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300134 ER PT S AU Fredenburg, DA Dennis-Koller, D Dattelbaum, DM AF Fredenburg, D. Anthony Dennis-Koller, Darcie Dattelbaum, Dana M. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK CONSOLIDATION RESPONSE OF CeO2 POWDERS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock waves; powder compaction; compaction modeling; metal oxide ID DUCTILE POROUS MATERIALS AB The compaction response of CeO2 powders with two distinct morphologies ranging in size from 300 nm to 10-14 mu m are investigated through quasi-static and dynamic compaction experiments. In the quasistatic and low pressure dynamic regimes the high aspect ratio 10-14 mu m particles exhibit a measurably stiffer response. However, as pressure increases in the dynamic regime a transition occurs suggesting shape effects dominate at low pressures while particle size becomes more important at higher pressures. Transmitted wave profiles are examined, and suggest non-equilibrium processes may occur following the initial compaction front. Furthermore, three formulations of the P-alpha model are applied to the 300 nm compaction data, and a power law relation is found to yield the best fit to experimental data. C1 [Fredenburg, D. Anthony; Dennis-Koller, Darcie; Dattelbaum, Dana M.] LANL, Los Alamos, NM 87545 USA. RP Fredenburg, DA (reprint author), LANL, WX 9, Los Alamos, NM 87545 USA. NR 9 TC 0 Z9 0 U1 2 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686564 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300352 ER PT S AU Fredenburg, DA Thadhani, NN AF Fredenburg, D. Anthony Thadhani, Naresh N. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ON PREDICTING THE SHOCK DENSIFICATION RESPONSE OF HETEROGENEOUS POWDER MIXTURES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Shock Compaction; Thermite Powder; Predictive Modeling ID POROUS MATERIALS AB Predicting the dynamic crush-up response of heterogeneous powder mixtures is vital to the design of high-strain-rate experiments. A methodology has been developed which utilizes an experimentally obtained stress-density response in the low-strain-rate (quasi-static) regime to predict the dynamic densification response of powder mixtures. Specifically, the compaction behavior of an equivolumetric Ta + Fe2O3 mixture is investigated. Experimental data is analyzed within the scope of existing continuum level compaction models, where the present combination and manipulation thereof allows for an accurate prediction of the dynamic crush-up response of the Ta + Fe2O3 powder mixture. Discussion is also given regarding model extension to alternate systems. C1 [Fredenburg, D. Anthony] LANL, WX 9,MS P952, Los Alamos, NM 87545 USA. [Thadhani, Naresh N.] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA. RP Fredenburg, DA (reprint author), LANL, WX 9,MS P952, Los Alamos, NM 87545 USA. FU Defense Threat Reduction Agency FX The authors would like to thank the Defense Threat Reduction Agency for continued support of this research through grant no. HDTRA1-07-1-0018. NR 6 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686562 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300350 ER PT S AU Fried, LE Zepeda-Ruis, L Howard, WM Najjar, F Reaugh, JE AF Fried, Laurence E. Zepeda-Ruis, Luis Howard, W. Michael Najjar, Fady Reaugh, John E. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI THE ROLE OF VISCOSITY IN TATB HOT SPOT IGNITION SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Hydrodynamics; reactive flow; shocked TATB; pore collapse; Cheetah; ALE3D; viscosity ID EQUATION-OF-STATE; SHOCK; SIMULATIONS; EXPLOSIVES AB The role of dissipative effects, such as viscosity, in the ignition of high explosive pores is investigated using a coupled chemical, thermal, and hydrodynamic model. Chemical reactions are tracked with the Cheetah thermochemical code coupled to the ALE3D hydrodynamic code. We perform molecular dynamics simulations to determine the viscosity of liquid TATB. We also analyze shock wave experiments to obtain an estimate for the shock viscosity of TATB. Using the lower bound liquid-like viscosities, we find that the pore collapse is hydrodynamic in nature. Using the upper bound viscosity from shock wave experiments, we find that the pore collapse is closest to the viscous limit. C1 [Fried, Laurence E.; Zepeda-Ruis, Luis; Howard, W. Michael; Reaugh, John E.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, 7000 E Ave, Livermore, CA 94551 USA. [Najjar, Fady] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Fried, LE (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, 7000 E Ave, Livermore, CA 94551 USA. RI Fried, Laurence/L-8714-2014 OI Fried, Laurence/0000-0002-9437-7700 FU Lawrence Livermore National Security [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Security under contract No. DE-AC52-07NA27344. The authors acknowledge the numerous discussions with C. Tarver, A. L. Nichols III, and N. Barton. NR 11 TC 4 Z9 4 U1 6 U2 21 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686278 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300066 ER PT S AU Friedman, G Prestridge, K Mejia-Alvarez, R Leftwich, M AF Friedman, Gavin Prestridge, Kathy Mejia-Alvarez, Ricardo Leftwich, Megan BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK-DRIVEN MIXING: EXPERIMENTAL DESIGN AND INITIAL CONDITIONS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Shock Waves; Interfacial Instabilities; Turbulence ID RICHTMYER-MESHKOV INSTABILITY; INTERFACE AB A new Vertical Shock Tube (VST) has been designed to study shock-induced mixing due to the Richtmyer-Meshkov Instability (RMI) developing on a 3-D multi-mode interface between two gases. These studies characterize how interface contours, gas density difference, and Mach No. affect the ensuing mixing by using simultaneous measurements of velocity/density fields. The VST allows for the formation of a single stably-stratified interface, removing complexities of the dual interface used in prior RMI work. The VST also features a new diaphragmless driver, making feasible larger ensembles of data by reducing intra-shot time, and a larger viewing window allowing new observations of late-time mixing. The initial condition (IC) is formed by a co-flow system, chosen to minimize diffusion at the gas interface. To ensure statistically stationary ICs, a contoured nozzle has been manufactured to form repeatable co-flowing jets that are manipulated by a flapping splitter plate to generate perturbations that span the VST. This talk focuses on the design of the IC flow system and shows initial results characterizing the interface. C1 [Friedman, Gavin; Prestridge, Kathy; Mejia-Alvarez, Ricardo; Leftwich, Megan] LANL, Los Alamos, NM 87545 USA. RP Friedman, G (reprint author), LANL, P-23,MS-H803, Los Alamos, NM 87545 USA. RI Prestridge, Kathy/C-1137-2012 OI Prestridge, Kathy/0000-0003-2425-5086 NR 9 TC 0 Z9 0 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686602 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300390 ER PT S AU Furmanski, J Cady, C Rae, P Trujillo, CP Gray, GT Brown, EN AF Furmanski, J. Cady, C. Rae, P. Trujillo, C. P. Gray, G. T., III Brown, E. N. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DYNAMIC-TENSILE-EXTRUSION OF POLYUREA SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Dynamic-tensile-extrusion; Taylor Impact; polyurea; high strain-rate; failure; rupture AB Polyurea was investigated under Dynamic-Tensile-Extrusion (Dyn-Ten-Ext) loading where spherical projectiles were propelled at 440 to 509 ms(-1) through a conical extrusion die with an area reduction of 87%. Momentum of the leading edge imposes a rapid tensile deformation on the extruded jet of material. Polyurea is an elastomer with outstanding high-rate tensile performance of interest in the shock regime. Previous Dyn-Ten-Ext work on semi-crystalline fluoropolymers (PTFE, PCTFE) elucidated irregular deformation and profuse stochastic-based damage and failure mechanisms, but with limited insight into damage inception or progression in those polymers. The polyurea behaved very differently; the polymer first extruded a jet of apparently intact material, which then broke down via void coalescence, followed by fibrillation and tearing of the material. Most of the material in the jet elastically retracted back into the die, and only a few unique fragments were formed. The surface texture of all failed surfaces was found to be tortuous and covered with drawn hair-like filaments, implying a considerable amount of energy was absorbed during damage progression. C1 [Furmanski, J.; Cady, C.; Rae, P.; Trujillo, C. P.; Gray, G. T., III; Brown, E. N.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Furmanski, J (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Brown, Eric/0000-0002-6812-7820 NR 4 TC 1 Z9 1 U1 2 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686467 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300255 ER PT S AU Gibson, LL Sheffield, SA Dattelbaum, DM Stahl, DB AF Gibson, L. L. Sheffield, S. A. Dattelbaum, D. M. Stahl, D. B. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK INITIATION AND DETONATION PROPERTIES OF BISFLUORODINITROETHYL FORMAL (FEFO) SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE homogeneous shock initiation; detonation; bisfluorodinitroethyl formal; FEFO; magnetic gauges; Pop-plot; sound speed ID EXPLOSIVES AB FEFO is a liquid explosive with a density of 1.60 g/cm(3) and an energy output similar to that of trinitrotoluene (TNT), making it one of the more energetic liquid explosives. Here we describe shock initiation experiments that were conducted using a two-stage gas gun using magnetic gauges to measure the wave profiles during a shock-to-detonation transition. Unreacted Hugoniot data, time-to detonation (overtake) measurements, and reactive wave profiles were obtained from each experiment. FEFO was found to initiate by the homogeneous initiation model, similar to all other liquid explosives we have studied (nitromethane, isopropyl nitrate, hydrogen peroxide). The new unreacted Hugoniot points agree well with other published data. A universal liquid Hugoniot estimation slightly under predicts the measured Hugoniot data. FEFO is very insensitive, with about the same shock sensitivity as the triamino-trinitro-benzene (TATB)-based explosive PBX9502 and cast TNT. C1 [Gibson, L. L.; Sheffield, S. A.; Dattelbaum, D. M.; Stahl, D. B.] LANL, Los Alamos, NM 87545 USA. RP Gibson, LL (reprint author), LANL, MS-P952, Los Alamos, NM 87545 USA. NR 11 TC 0 Z9 0 U1 1 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686284 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300072 ER PT S AU Glascoe, EA Springer, HK Tringe, JW Maienschein, JL AF Glascoe, E. A. Springer, H. K. Tringe, J. W. Maienschein, J. L. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI A COMPARISON OF DEFLAGRATION RATES AT ELEVATED PRESSURES AND TEMPERATURES WITH THERMAL EXPLOSION RESULTS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Thermal explosion; deflagration rates; HMX ID HMX AB The deflagration rate of HMX-based explosives has previously been correlated with the violence of thermal explosion experiments. In particular, HMX-based materials that experience deconsolidative burning at elevated pressures (i.e. P = 200 - 600 MPa) also produce significantly more violent thermal explosions. We now report deflagration rates at elevated temperatures (i.e. T = 150 - 180C) and moderate pressures (i.e. P = 10 - 100 MPa). These conditions more closely mimic the pressures and temperatures of an explosive shortly after ignition of a thermal explosion. Here, we discuss the deflagration rates of HMX-based explosives at elevated temperatures and their usefulness to predict the thermal explosion violence of the same materials. C1 [Glascoe, E. A.; Springer, H. K.; Tringe, J. W.; Maienschein, J. L.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Glascoe, EA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. NR 9 TC 1 Z9 1 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686339 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300127 ER PT S AU Glascoe, L Margraf, J McMichael, L Vandersall, K AF Glascoe, L. Margraf, J. McMichael, L. Vandersall, K. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI A MITIGATION SCHEME FOR UNDERWATER BLAST: EXPERIMENTS AND MODELING SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Underwater blast; ALE numerical modeling; digital image correlation; blast mitigation AB A novel but relatively easy-to-implement mitigation concept to enforce standoff distance and reduce shock loading on a vertical, partially-submerged structure is evaluated experimentally using scaled aquarium experiments and numerically using a high-fidelity finite element code. Scaled, water-tamped explosive experiments were performed using aquariums of different sizes. The effectiveness of different mitigation configurations, including air-filled media and an air gap, is assessed relative to an unmitigated detonation using the same charge weight and standoff distance. Experiments using an air-filled media mitigation concept effectively dampen the explosive response of an aluminum plate and reduce the final displacement at plate center by approximately half. Experiments using an air-gap resulted in a focused water slug hitting the plate, an effect we hypothesize to be due to water encasement of the charge. Finite element simulations used for the initial experimental design compare very well to experiments both spatially and temporally for the unmitigated case and for the air-filled media mitigation; simulations accounting for water encasement bound air gap experiments. Details of numerical and experimental approach are provided as well as a discussion of results. C1 [Glascoe, L.; Margraf, J.; McMichael, L.; Vandersall, K.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Glascoe, L (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. NR 6 TC 1 Z9 1 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686380 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300168 ER PT S AU Haill, TA Mattsson, TR Root, S Schroen, DG Flicker, DG AF Haill, T. A. Mattsson, T. R. Root, S. Schroen, D. G. Flicker, D. G. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MESOSCALE SIMULATION OF SHOCKED POLY-(4-METHYL-1-PENTENE) (PMP) FOAMS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE polymethylpentene; PMP; foam; ALEGRA; mesoscale simulation ID DUCTILE POROUS MATERIALS AB Hydrocarbon foams are commonly used in high energy-density physics (HEDP) applications, for example as tamper and ablation materials for dynamic materials or inertial confinement fusion (ICF) experiments, and as such are subject to shock compression from tens to hundreds of GPa. Modeling of macro-molecular materials like hydrocarbon foams is challenging due to the heterogeneous character of the polymers and the complexity of voids and large-scale structure. Under shock conditions, these factors contribute to a relatively larger uncertainty of the post-shock state compared to that encountered for homogenous materials; therefore a quantitative understanding of foams under strong dynamic compression is sought. We use Sandia's ALEGRA-MHD code to simulate 3D mesoscale models of poly-(4-methyl-1-pentene) (PMP) foams. We devise models of the initial polymer-void structure of the foam and analyze the statistical properties of the initial and shocked states. We compare the simulations to multi-Mbar shock experiments conducted on Sandia's Z machine at various initial foam densities and flyer impact velocities. Scatter in the experimental data may be a consequence of the initial foam inhomogeneity. We compare the statistical properties of the simulations with the scatter in the experimental data. C1 [Haill, T. A.; Mattsson, T. R.; Root, S.; Schroen, D. G.; Flicker, D. G.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Haill, TA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 6 TC 1 Z9 1 U1 2 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686426 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300214 ER PT S AU Hammel, B Swift, DC El-Dasher, B Kumar, M Collins, G Florando, J AF Hammel, Ben Swift, Damian C. El-Dasher, Bassem Kumar, Mukul Collins, Gilbert Florando, Jeff BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI PLASTIC BEHAVIOR OF POLYCRYSTALLINE TANTALUM IN THE 5 x 10(7)/s REGIME SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock; plasticity ID STRESS; TA AB The goal of this experiment was to investigate the plastic response of Ta to dynamic loading at high strain rates. The samples used were derived from high purity rolled plate, polished down to thicknesses in the range 25-100 mu m. Dynamic loading was applied by direct laser ablation of the sample, with pulses up to 10 ns long, at the Jupiter Laser Facility. The elastic-plastic wave structure was measured using two line VISAR systems of different sensitivity, and strain rates were inferred from the rise time of the waves. The elastic wave amplitudes indicated flow stresses between 2 and 3 GPa, depending on the sample thickness. Samples were recovered for post-shot metallographic analysis. C1 [Hammel, Ben; Swift, Damian C.; El-Dasher, Bassem; Kumar, Mukul; Collins, Gilbert; Florando, Jeff] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Hammel, B (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. NR 12 TC 1 Z9 1 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686430 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300218 ER PT S AU Hammerberg, JE Ravelo, R Germann, TC Holian, BL AF Hammerberg, J. E. Ravelo, R. Germann, T. C. Holian, B. L. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI FINITE SIZE EFFECTS AT HIGH SPEED FRICTIONAL INTERFACES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Molecular dynamics; frictional force; plastic deformation; sliding friction; aluminum AB Non-Equilibrium Molecular Dynamics (NEMD) simulations have exhibited characteristic velocity weakening for the tangential frictional force at smooth single crystal interfaces for velocities greater than a critical velocity, v(c). This behavior has been seen in a number of material pairs including Cu-Ag, Ta-Al and Al-Al. Expressions for vc that characterize this behavior depend on system size. We discuss the size dependence for Al-Al single crystal interfaces for two cases, an Al(111)/Al(001) interface sliding along [1-10], N=1.5 10(6), and an Al(110)[ 001]/Al(110)[1-10] interface sliding along [001], N=7.5 10(6), where N is the number of atoms, corresponding to a three-fold increase in system size normal to the sliding direction. We find agreement with an inverse size scaling for vc. C1 [Hammerberg, J. E.; Germann, T. C.; Holian, B. L.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Ravelo, R.] Univ Texas El Paso, Dept Phys, El Paso, TX 79968 USA. RP Hammerberg, JE (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Germann, Timothy/0000-0002-6813-238X FU U.S. Dept. of Energy [DE-AC52-06NA25396] FX This work was performed under the auspices of the U.S. Dept. of Energy under contract DE-AC52-06NA25396. NR 10 TC 1 Z9 1 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686503 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300291 ER PT S AU Hanshaw, HL Knudson, MD Martin, MR Desjarlais, MP Lemke, RW AF Hanshaw, Heath L. Knudson, Marcus D. Martin, Mathew R. Desjarlais, Michael P. Lemke, Raymond W. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DOUBLE SHOCK EXPERIMENTS ON THE SANDIA Z MACHINE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE double shock; Z; aluminum; quartz AB The double shock layered high-velocity flyer plate is one new capability being developed on Sandia's Z machine. With this technique, dynamic material data at high energy densities can be obtained at points in phase space which lie neither on principal Hugoniots nor on quasi-isentropic ramp curves. We discuss the double shock capability development experiments being performed on Z. C1 [Hanshaw, Heath L.; Knudson, Marcus D.; Martin, Mathew R.; Desjarlais, Michael P.; Lemke, Raymond W.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Hanshaw, HL (reprint author), Sandia Natl Labs, POB 7800,Mail Stop 1189, Albuquerque, NM 87185 USA. NR 11 TC 0 Z9 0 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686428 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300216 ER PT S AU Harsh, J Hull, L Mendez, J McNeil, WV AF Harsh, J. Hull, L. Mendez, J. McNeil, W. Vogan BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOT H3837: DARHT'S FIRST DUAL-AXIS EXPLOSIVE EXPERIMENT SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Flash x-ray; dual-axis radiography; dynamic materials AB Test H3837 was the first explosive shot performed in front of both flash x-ray axes at the Los Alamos Dual Axis Radiographic Hydrodynamic Test (DARHT) facility. Executed in November 2009, the shot was an explosively-driven metal flyer plate in a series of experiments designed to explore equation-of-state properties of shocked materials. Imaging the initial shock wave traveling through the flyer plate, DARHT Axis II captured the range of motion from the shock front emergence in the flyer to breakout at the free surface; the Axis I pulse provided a perpendicular perspective of the shot at a time coinciding with the third pulse of Axis II. C1 [Harsh, J.; Hull, L.; Mendez, J.; McNeil, W. Vogan] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Harsh, J (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 4 TC 0 Z9 0 U1 1 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686293 PG 3 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300081 ER PT S AU Hawreliak, J El-Dasher, B Eggert, J Rygg, J Collins, G Lorenzana, H Kimminau, G Higginbotham, A Nagler, B Vinko, SM Murphy, WJ Whitcher, T Rothman, S Park, N Wark, JS AF Hawreliak, James El-Dasher, Bassem Eggert, Jon Rygg, James Collins, Gilbert Lorenzana, Hector Kimminau, Giles Higginbotham, Andrew Nagler, Bob Vinko, Sam M. Murphy, William J. Whitcher, Thomas Rothman, Steve Park, Nigel Wark, Justin S. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI PROBING DYNAMIC MATERIAL STRENGTH USING IN SITU X-RAY DIFFRACTION SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Strength; X-ray Diffraction; Iron AB The lattice level strain measured using in situ x-ray diffraction during shock compression of rolled iron foils is used along with the pressure dependent elastic constants to estimate the dynamic strength of 1 +/- 1 GPa at 15 GPa. We examine these results in the context of the constant stress (Voigt) and constant strain (Ruess) limit of grain interaction, discussing the implications at the lattice level. C1 [Hawreliak, James; El-Dasher, Bassem; Eggert, Jon; Rygg, James; Collins, Gilbert; Lorenzana, Hector] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Kimminau, Giles; Higginbotham, Andrew; Nagler, Bob; Vinko, Sam M.; Murphy, William J.; Whitcher, Thomas; Wark, Justin S.] Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England. [Park, Nigel] AWE Aldermaston, Reading, Berks, England. RP Hawreliak, J (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RI Vinko, Sam/I-4845-2013 OI Vinko, Sam/0000-0003-1016-0975 FU U.S. Department of Energy; Lawrence Livermore National Laboratory [AC52-07NA27344]; LDRD [06-SI-004]; U.K. EPSRC [GR/R25699/01] FX The authors thank the staff at the Vulcan Laser Facility at the Rutherford Appleton Laboratory. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 supported by the LDRD program Project No. 06-SI-004 at LLNL. Additional support was provided by the U.K. EPSRC under Grant No. GR/R25699/01. NR 10 TC 0 Z9 0 U1 1 U2 8 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686440 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300228 ER PT S AU Herbold, EB Nesterenko, VF AF Herbold, E. B. Nesterenko, V. F. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI PROPAGATION OF RAREFACTION PULSES IN PARTICULATE MATERIALS WITH STRAIN-SOFTENING BEHAVIOR SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE strongly nonlinear wave; softening behavior; rarefaction wave ID SOLITARY WAVES; CHAIN AB We investigate rarefaction waves in nonlinear periodic systems with a 'softening' power-law relationship between force and displacement to understand the dynamic behavior of this class of materials. A closed form expression describing the shape of the strongly nonlinear rarefaction wave is exact for n = 1/2 and agrees well with the shape and width of the pulses resulting from discrete simulations. A chain of particles under impact was shown to propagate a rarefaction pulse as the leading pulse in initially compressive impulsive loading in the absence of dissipation. Compression pulses generated by impact quickly disintegrated into a leading rarefaction solitary wave followed by an oscillatory train. Such behavior is favorable for metamaterials design of shock absorption layers as well as tunable information transmission lines for scrambling of acoustic information. C1 [Herbold, E. B.] Lawrence Livermore Natl Lab, L-236,POB 808, Livermore, CA 94550 USA. [Nesterenko, V. F.] Univ Calif San Diego, Dept Mech Engn, La Jolla, CA 92093 USA. [Nesterenko, V. F.] Univ Calif San Diego, Mat Sci & Engn Program, La Jolla, CA 92093 USA. RP Herbold, EB (reprint author), Lawrence Livermore Natl Lab, L-236,POB 808, Livermore, CA 94550 USA. RI Herbold, Eric/G-3432-2011 OI Herbold, Eric/0000-0002-9837-1824 FU U.S. NSF [DCMS03013220] FX The authors wish to acknowledge the support of this work by the U.S. NSF (Grant No.DCMS03013220). NR 16 TC 1 Z9 1 U1 0 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686554 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300342 ER PT S AU Heuze, O Swift, DC AF Heuze, Olivier Swift, Damian C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ANALYSIS AND MODELING OF LASER RAMPS AND SHOCKS IN TIITATIUM AND ZIRCONIUM WITH PHASE TRANSITIONS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock; plasticity; solid-solid transition ID STATE AB Using temporal pulse shaping, laser ablation can generate shocks or ramp loading in samples. Shock data can often be analyzed using analytic calculations, but integrated calculations are required in the case of ramps. When phase transitions occur, surface velocity histories may become much more complicated, requiring accurate hydrocode simulations for interpretation. The shock may be split by phase transitions and the slope of the ramp interacts with phase transition kinetics. The analysis of these experiments requires a good knowledge of phase transition thermodynamics i.e. an accurate multiphase equation of state (EOS). Recently, laser experiments have been performed on samples exhibiting phase transitions, complemented by a general model of multiphase EOS developed at CEA. The aim of the present study was to compare equilibrium multiphase EOS with qualitative and quantitative features of the experimental data. Multiphase EOS were constructed for Ti and Zr using static data. Good agreement was found between most experiments and calculations, demonstrating the accuracy of the multiphase EOS. In some cases, the experimental data show obvious kinetic effects. C1 [Heuze, Olivier] CEA DIF, BP 12, F-91680 Bruyeres Le Chatel, France. [Swift, Damian C.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Heuze, O (reprint author), CEA DIF, BP 12, F-91680 Bruyeres Le Chatel, France. FU U.S. Department of Energy [DE-AC52-07NA27344] FX This project was performed under the CEA-NNSA collaborative program. The Livermore portion was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344. NR 15 TC 0 Z9 0 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686577 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300365 ER PT S AU Hill, LG Hooks, DE Pierce, TH AF Hill, Larry G. Hooks, Daniel E. Pierce, Timothy H. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ANALYSIS OF THE MINI-DEFLAGRATION CYLINDER TEST: INFERENCE OF INTERNAL CONDITIONS FROM WALL MOTION SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Explosives; Cookoff; Cylinder Test; GI Taylor; Photon Doppler Velocimetry AB Following G. I. Taylor and our own previous work based upon it, we continue to explore HE confiner motion as test diagnostic. A handful of authors (including us) have adapted Taylor's analysis to infer equation-of-state information from detonation cylinder tests. We have also successfully applied this class of analysis to deflagration cylinder tests (DFCTs). Here, we analyze a miniature DFCT diagnosed by multiple PDV probes. We spatially interpolate between PDV records to obtain a smooth function for lateral expansion vs. axial distance, z, and time, t. From this we may construct snapshots of the tube at any time; hence we may create animations of the tube motion and compute the product gas volume V vs. t. Combining Newton's law with simple stress theory, we estimate the gas pressure P vs. z and t. We then estimate the burned HE mass from the wall kinetic energy. Finally, we discuss some important test scaling issues. C1 [Hill, Larry G.; Hooks, Daniel E.; Pierce, Timothy H.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Hill, LG (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 7 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686374 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300162 ER PT S AU Hill, LG AF Hill, Larry G. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI THE SHOCK-TRIGGERED STATISTICAL HOT SPOT MODEL SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Detonation; Hot Spots; Heterogeneous Reaction; Reactive Burn Modeling; Homogenization AB The standard statistical hot spot model (SHSM) assumes that all hot-spot-triggered burn waves initiate simultaneously within homogenized volume elements. In reality the shock passes through such elements, lighting burn waves in a phased manner. Simple simulations are employed to illustrate the resulting shock-triggered heterogeneous reaction topology. These show that the conventional continuum prescription may not be satisfied. An alternative strategy yields a robust continuum description, and enables an extended analytic SHSM that reduces to the standard model as the burn-front to shock-speed ratio, beta, approaches zero. C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Hill, LG (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 8 TC 2 Z9 2 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686280 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300068 ER PT S AU Holian, BL Mareschal, M Ravelo, R AF Holian, Brad Lee Mareschal, Michel Ravelo, Ramon BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI BURNETT-CATTANEO CONTINUUM THEORY FOR SHOCK WAVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Molecular dynamics; Navier-Stokes; Fourier; local thermodynamic equilibrium; relaxation phenomena AB We model strong shockwave propagation, both in the ideal gas and in the dense Lennard-Jones fluid, using a refinement of earlier work, which accounts for the cold compression in the early stages of the shock rise by a nonlinear, Burnett-like, strain-rate dependence of the thermal conductivity, and relaxation of kinetic temperature components on the hot, compressed side of the shock front. The relaxation of the disequilibrium among the three components of the kinetic temperature, namely, the difference between the component in the direction of a planar shock wave and those in the transverse directions, particularly in the region near the shock front, is accomplished at a much more quantitative level by the first-ever rigorous application of the Cattaneo-Maxwell relaxation equation to a reference solution, namely, the steady shockwave solution of linear Navier-Stokes-Fourier theory, along with the nonlinear Burnett heat-flux term. Our new continuum theory is in nearly quantitative agreement with non-equilibrium molecular-dynamics simulations under strong shockwave conditions, using relaxation parameters obtained from the reference solution. C1 [Holian, Brad Lee] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Mareschal, Michel] Univ Libre Bruxelles, Dept Phys, CP223, B-1050 Brussels, Belgium. [Ravelo, Ramon] Div Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Holian, BL (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. FU US Department of Energy; Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; US Department of Energy [DE-AC02-05CH11231]; Defense Threat Reduction Agency under IACRO [08-4399l, 09-45091]; William Wilson; DTRA/CXWJ FX This work performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The work at Lawrence Berkeley National Laboratory was performed under US Department of Energy under Contract No. DE-AC02-05CH11231. This work was sponsored by the Defense Threat Reduction Agency under IACROs 08-4399l and 09-45091; Dr. William Wilson,DTRA/CXWJ, is the contract monitor; his support is greatly appreciated. NR 7 TC 0 Z9 0 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686499 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300287 ER PT S AU Howard, WM Kuhl, AL Tringe, JW AF Howard, W. M. Kuhl, A. L. Tringe, J. W. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SIMULATION OF THE REFLECTED BLAST WAVE FROM A C-4 CHARGE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Air blast; turbulence; hydrodynamics; detonation AB The reflection of a blast wave from a C4 charge detonated above a planar surface is simulated with our ALE3D code. We used a finely-resolved, fixed Eulerian 2-D mesh (167 mu m per cell) to capture the detonation of the charge, the blast wave propagation in nitrogen, and its reflection from the surface. The thermodynamic properties of the detonation products and nitrogen were specified by the Cheetah code. A programmed-burn model was used to detonate the charge at a rate based on measured detonation velocities. Computed pressure histories are compared with pressures measured by Kistler 603B piezoelectric gauges at 7 ranges (GR = 0, 5.08, 10.16, 15.24, 20.32, 25.4, and 30.48 cm) along the reflecting surface. Computed and measured waveforms and positive-phase impulses were similar, except at close-in ranges (GR < 5 cm), which were dominated by jetting effects. C1 [Howard, W. M.; Kuhl, A. L.; Tringe, J. W.] Lawrence Livermore Natl Lab, Energet Mat Ctr, Livermore, CA 94551 USA. RP Howard, WM (reprint author), Lawrence Livermore Natl Lab, Energet Mat Ctr, 7000 East Ave, Livermore, CA 94551 USA. NR 4 TC 0 Z9 0 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686351 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300139 ER PT S AU Hsu, PC Hust, G May, C Howard, M Chidester, SK Springer, HK Maienschein, JL AF Hsu, P. C. Hust, G. May, C. Howard, M. Chidester, S. K. Springer, H. K. Maienschein, J. L. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI STUDY OF THERMAL SENSITIVITY AND THERMAL EXPLOSION VIOLENCE OF ENERGETIC MATERIALS IN THE LLNL ODTX SYSTEM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE thermal; LX-10; experimental techniques; cook-off; and detonation AB Some energetic materials may explode at fairly low temperatures and the violence from thermal explosion may cause a significant damage. Thus it is important to understand the response of energetic materials to thermal insults for safe handling and storage of energetic materials. The One Dimensional Time to Explosion (ODTX) system at the Lawrence Livermore National Laboratory can measure times to explosion, lowest explosion temperatures, and determine kinetic parameters of energetic materials. Samples of different configurations can be tested in the system. The ODTX testing can also generate useful data for determining thermal explosion violence of energetic materials. We also performed detonation experiments of LX-10 in aluminum anvils to determine the detonation violence and validated the Zerilli Armstrong aluminum model. Results of the detonation experiments agreed well with the model prediction. C1 [Hsu, P. C.; Hust, G.; May, C.; Howard, M.; Chidester, S. K.; Springer, H. K.; Maienschein, J. L.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Hsu, PC (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. NR 5 TC 2 Z9 2 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686340 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300128 ER PT S AU Hull, LM Briggs, M Faulkner, J AF Hull, Lawrence M. Briggs, Matthew Faulkner, James BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SURFACE SHEAR STRAINS INDUCED BY QUASI-STEADY SWEEPING DETONATION WAVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE PDV; shear strain; sweeping detonation waves AB Sweeping wave experiments create conditions of greater shear than corresponding one-dimensional motion experiments, and are of current interest for material damage characterization. Sweeping waves are also important with regards to the spectrum of applications of explosives driving metals. The intensity of the shear developed in a sweeping wave experiment may be monitored using crossed beams of Photon Doppler Velocimetry (PDV). During the time the material is traversing the volume defined by the crossed beams, the interferometer is measuring the velocity of the same mass element (approximately) from two directions. It is known that PDV measures the velocity component that lies along the beam direction, so that with crossed beams, two independent directions are simultaneously measured and therefore the vector velocity (both magnitude and direction) are captured. The vector velocity is readily related to the strain rates on the surface (after removing the rigid rotation rates), and the equations are integrated to obtain the strains. C1 [Hull, Lawrence M.; Briggs, Matthew; Faulkner, James] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Hull, LM (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 2 TC 1 Z9 1 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686539 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300327 ER PT S AU Jackson, SI Short, M AF Jackson, Scott I. Short, Mark BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DETERMINATION OF THE VELOCITY-CURVATURE RELATIONSHIP FOR UNKNOWN FRONT SHAPES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE DSD; detonation shock dynamics; curvature; detonation AB Detonation Shock Dynamics (DSD) is a detonation propagation methodology that replaces the detonation shock and reaction zone with a surface that evolves according to a specified normal-velocity evolution law. DSD is able to model detonation propagation when supplied with two components: the normal-detonation-velocity variation versus detonation surface curvature and the surface edge angle at the explosive-confiner interface. The velocity-curvature relationship is typically derived from experimental rate-stick data. Experimental front shapes can be fit to an analytic equation with an appropriate characteristic shape to examine detonation velocity-curvature variation computed from that analytic expression. However, in some complex explosive-confiner configurations, an appropriate functional form for the detonation front shape may be difficult to construct. To address such situations, we numerically compute the velocity-curvature variation directly from discrete experimental front-shape data using local rather than global fitting forms. The results are then compared to the global method for determining the velocity-curvature variation. The possibilities and limitations of such an approach are discussed. C1 [Jackson, Scott I.; Short, Mark] LANL, Shock & Detonat Phys Grp, Los Alamos, NM 87545 USA. RP Jackson, SI (reprint author), LANL, Shock & Detonat Phys Grp, WX-9, Los Alamos, NM 87545 USA. OI Jackson, Scott/0000-0002-6814-3468 NR 5 TC 2 Z9 2 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686290 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300078 ER PT S AU Jakus, AE Fredenburg, DA McCoy, T Thadhani, NN Cochran, J AF Jakus, A. E. Fredenburg, D. A. McCoy, T. Thadhani, N. N. Cochran, J. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DYNAMIC DEFORMATION AND FRAGMENTATION RESPONSE OF MARAGING STEEL LINEAR CELLULAR ALLOY SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Dynamic; deformation; fragmentation; maraging steel; AUTODYN; Johnson-Cook; rod-on-anvil; impact ID TESTS AB The dynamic deformation and fragmentation response of 25% dense 9-cell linear cellular alloy (LCA) made of unaged 250 maraging steel, fabricated using a direct reduction and extrusion technique, is investigated. Explicit finite element simulations were implemented using AUTODYN finite element code. The maraging steel properties were defined using a Johnson-Cook strength model with previously validated parameters. Rod-on-anvil impact tests were performed using the 7.6mm helium gas gun and the transient deformation and fragmentation response was recorded with highspeed imaging. Analysis of observed deformation states of specimens and finite element simulations reveal that in the case of the 9-cell LCA, dissipation of stress and strain occurs along the interior cell wells resulting in significant and ubiquitous buckling prior to confined fragmentation. C1 [Jakus, A. E.] Northwestern Univ, Evanston, IL 60201 USA. [Jakus, A. E.; Fredenburg, D. A.; McCoy, T.; Thadhani, N. N.; Cochran, J.] Georgia Inst Technol, Atlanta, GA 60201 USA. [Fredenburg, D. A.] Los Alamos Natl Lab, Los Alamos 87545, NM USA. RP Jakus, AE (reprint author), Northwestern Univ, Evanston, IL 60201 USA. FU NDSEG Fellowship; DTRA [HDTRA1-07-1-0018] FX The authors acknowledge the research funding provided by NDSEG Fellowship, DTRA Grant No. HDTRA1-07-1-0018, and the continued support of program monitors Dr. Suhithi Peiris and Dr. Bill Wilson. NR 13 TC 2 Z9 2 U1 1 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686534 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300322 ER PT S AU Johnson, CE Francois, EG Morris, JS AF Johnson, C. E. Francois, E. G. Morris, J. S. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI REACTIVE FLOW CALIBRATION FOR DIAMINOAZOXYFURAZAN (DAAF) AND COMPARISON WITH EXPERIMENT SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Hydrocode; Reactive Flow; DAAF; History Variable Reactive Burn AB Diaminoazoxyfurazan (DAAF) has a number of desirable properties; it is sensitive to shock while being insensitive to initiation by low level impact or friction, it has a small failure diameter, and its manufacturing process is inexpensive with minimal environmental impact. In light of its unique properties, DAAF based materials have gained interest for possible applications in insensitive munitions. In order to facilitate hydrocode modeling of DAAF and DAAF based formulations, we have developed a set of reactive flow parameters which were calibrated using published experimental data as well as recent experiments at LANL. Hydrocode calculations using the DAAF reactive flow parameters developed in the course of this work were compared to rate stick experiments, small scale gap tests, as well as the Onionskin experiment. Hydrocode calculations were compared directly to streak image results using numerous tracer points in conjunction with an external algorithm to match the data sets. The calculations display a reasonable agreement with experiment with the exception of effects related to shock desensitization of explosive. C1 [Johnson, C. E.; Morris, J. S.] Los Alamos Natl Lab, WX 9, Los Alamos, NM 87545 USA. [Francois, E. G.] Los Alamos Natl Lab, High Explosive Sci & Technol, WX 7, Los Alamos, NM 87545 USA. RP Johnson, CE (reprint author), Los Alamos Natl Lab, WX 9, Los Alamos, NM 87545 USA. EM carlj@lanl.gov FU U. S. Dept. of Energy FX This work was funded by the U. S. Dept. of Energy. NR 8 TC 0 Z9 0 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686330 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300118 ER PT S AU Johnson, JN AF Johnson, James N. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI THE ROLE OF THE GIBBS FUNCTION IN SOLID-SOLID PHASE TRANSFORMATIONS UNDER NONHYDROSTATIC STRESS CONDITIONS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Phase transformations; Gibbs function; solid mechanics and thermodynamics AB The question of how to deal analytically with solid-solid phase transformations is considered. We can easily form the Gibbs function for each of two solid phases (homogeneous, uniform deformation) and there is a natural temptation to simply equate them in order to determine conditions under which the transformation will occur. There are a few simple geometries and morphologies for which this is legitimate, but it is not generally correct. At the other end of the "rigorous" spectrum there is the rational thermodynamics generalization of the Gibbs function (i.e., the electrochemical tensor) and an equilibrium relationship that holds at any point on an interface between two phases under completely arbitrary conditions. However, this seems to be of limited use when trying to define global conditions for transformation. Various cases are examined to shed light on a practical question that has been around for a long time, and one that needs some quantitative examination. C1 [Johnson, James N.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Johnson, JN (reprint author), 7201 Stanich Ave NW, Gig Harbor, WA 98335 USA. NR 5 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3681182 PG 8 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300001 ER PT S AU Kleiser, GJ Chhabildas, LC Reinhart, WD Anderson, WW AF Kleiser, G. J. Chhabildas, L. C. Reinhart, W. D. Anderson, W. W. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI RELEASE WAVE PROPAGATION IN SHOCKED MOLYBDENUM APPROACHING MELT CONDITIONS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Shock loading; molybdenum; phase transition; dynamic strength AB The purpose of this study is to investigate the unloading behavior of molybdenum at shock pressures approaching the melt regime, particularly in the vicinity of a previously reported solid-solid transition. Symmetric impact experiments were conducted using a two-stage light gas gun and VISAR diagnostic system to examine molybdenum's behavior up to pressures of 305 GPa. The approach required compensating for the wave interaction due to the low impedance LiF window, but provided detailed information regarding the release state and comparison of the measured sound speeds support the existence of the phase transition. This paper describes the strategy, experimental method, and corresponding results which are used to draw conclusions about the dynamic behavior of molybdenum at high pressure. C1 [Kleiser, G. J.; Chhabildas, L. C.] US Air Force, Munit Directorate, Res Lab, 101 W Eglin Blvd, Eglin AFB, FL 32542 USA. [Reinhart, W. D.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Anderson, W. W.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Kleiser, GJ (reprint author), US Air Force, Munit Directorate, Res Lab, 101 W Eglin Blvd, Eglin AFB, FL 32542 USA. FU U.S. DOE [DE-AC04-94AL85000] FX This work was performed at Sandia National Laboratories supported by the U.S. DOE under contract DE-AC04-94AL85000. We would also like to acknowledge Tom Thornhill, John Martinez and Heidi Anderson, for their invaluable assistance with the experiments. NR 4 TC 0 Z9 0 U1 0 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686571 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300359 ER PT S AU Knepper, R Tappan, AS Rodriguez, MA Alam, MK Martin, L Marquez, MP AF Knepper, R. Tappan, A. S. Rodriguez, M. A. Alam, M. K. Martin, L. Marquez, M. P. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI CRYSTALLIZATION BEHAVIOR OF VAPOR-DEPOSITED HEXANITROAZOBENZENE (HNAB) FILMS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Physical vapor deposition; crystallization AB Vapor-deposited hexanitroazobenzene (HNAB) has been shown to form an amorphous structure as-deposited that crystallizes over a period ranging from several hours to several weeks, depending on the ambient temperature. Raman spectroscopy and x-ray diffraction were used to identify three distinct phases during the crystallization process: the as-deposited amorphous structure, the HNAB-II crystal structure, and an as-yet unidentified crystal structure. Significant qualitative differences in the nucleation and growth of the crystalline phases were observed between 65 degrees C and 75 degrees C. While the same two polymorphs form in all cases, significant variation in the quantities of each phase was observed as a function of temperature. C1 [Knepper, R.; Tappan, A. S.; Rodriguez, M. A.; Alam, M. K.; Martin, L.; Marquez, M. P.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Knepper, R (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 5 TC 0 Z9 0 U1 1 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686588 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300376 ER PT S AU Knudson, MD AF Knudson, Marcus D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MEGAAMPS, MEGAGAUSS, AND MEGABARS: USING THE SANDIA Z MACHINE TO PERFORM EXTREME MATERIAL DYNAMICS EXPERIMENTS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Ramp and shock compression; equation of state; tantalum; quartz; beryllium; diamond ID CARBON AB For the past decade, a large, interdisciplinary team at Sandia National Laboratories has been refining the Z Machine (20+ MA and 10+ MGauss) into a mature, robust, and precise platform for material dynamics experiments in the multi-Mbar pressure regime. In particular, significant effort has gone into effectively coupling condensed matter theory, magneto-hydrodynamic simulation, and electromagnetic modeling to produce a fully self-consistent simulation capability able to very accurately predict the performance of the Z machine and various experimental load configurations. This capability has been instrumental in the ability to develop experimental platforms to routinely perform magnetic ramp compression experiments to over 4 Mbar, and magnetically accelerate flyer plates to over 40 km/s, creating over 20 Mbar impact pressures. Furthermore, a strong tie has been developed between the condensed matter theory and the experimental program. This coupling has been proven time and again to be extremely fruitful, with the capability of both theory and experiment being challenged and advanced through this close interrelationship. This paper will provide an overview of the material dynamics platform and discuss several examples of the use of Z to perform extreme material dynamics studies with unprecedented accuracy in support of basic science, planetary astrophysics, inertial confinement fusion, and the emerging field of high energy density laboratory physics. C1 Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Knudson, MD (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. NR 21 TC 2 Z9 2 U1 0 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686216 PG 8 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300004 ER PT S AU Kullback, BA Terrones, G Carrara, MD Hajj, MR AF Kullback, B. A. Terrones, G. Carrara, M. D. Hajj, M. R. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI QUANTIFICATION OF EJECTA FROM SHOCK LOADED METAL SURFACES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Ejecta; Richtmyer-Meshkov instability; Jetting; PAGOSA AB Mass ejecta from shock-loaded surfaces with finite disturbances were calculated for different elastic-perfectly plastic metals with the Mie-Gruneisen equation of state and with varying disturbance amplitudes (h(0)) wave numbers (k), and geometric shapes. In our simulations, the disturbance extends periodically in the transverse direction and the perturbed free surface is subjected to a single normal shock. The total ejected mass was found to depend on kh(0) (the product of the wave number and the initial amplitude of the disturbance) and (P/Y-0)(1/2) (where P is the shock pressure and Y-0 is the metal yield stress). For specific shapes of the disturbance, there seems to be a unique relation between the ratio of the total ejected mass and the mass removed by the disturbance. In addition, we found the cutoff condition (kh(0))(c) below which no ejecta can be produced. Generally, the amount of mass ejected increases with kh(0). However, a striking feature near the ejecta cutoff is the existence of a finite region (kh(0))(c) <= kh(0) <= (kh(0))(T) where the ejected mass decreases with kh(0). For all the metals and shock conditions we have considered, the ejecta production increases monotonically for the range of kh(0) values we have computed above (kh(0))(T). This effect and the global behavior of mass ejecta will be discussed. C1 [Kullback, B. A.; Terrones, G.; Carrara, M. D.] Los Alamos Natl Lab, X Theoret Design, POB 1663, Los Alamos, NM 87545 USA. [Kullback, B. A.; Hajj, M. R.] Virginia Tech, Dept Engn Sci & Mech, Blacksburg, VA 24061 USA. RP Kullback, BA (reprint author), Los Alamos Natl Lab, X Theoret Design, POB 1663, Los Alamos, NM 87545 USA. RI Hajj, Muhammad/A-1176-2010; OI Terrones, Guillermo/0000-0001-8245-5022 FU LANL FX Funding was provided by LANL for collaboration with Virginia Tech. The authors thank Wayne Weseloh for code support, Mike Burkett and the LANL research group for all their assistance with this study. NR 6 TC 3 Z9 4 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686445 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300233 ER PT S AU Lammi, CJ Vogler, TJ AF Lammi, C. J. Vogler, T. J. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MESOSCALE SIMULATIONS OF GRANULAR MATERIALS WITH PERIDYNAMICS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Granular materials; peridynamics; mesoscale modeling AB The dynamic behavior of granular materials can be quite complex due to phenomena that occur at the scale of individual grains. For this reason, mesoscale simulations explicitly resolving individual grains with varying degrees of fidelity have been used to gain insight into the physics of granular materials. The vast majority of these simulations have, to date, been performed with Eulerian codes, which do a poor job of resolving fracture and grain-to-grain interactions. To address these shortcomings, we utilize a peridynamic modeling framework to examine the roles of fracture and contact under planar shock and other loading conditions. Peridynamics is a mesh-free Lagrangian technique based on an integral formulation to better enable simulations involving fracture. C1 [Lammi, C. J.] Georgia Inst Technol, George W Woodruff Sch Mech Engn, 801 Ferst Dr NW, Atlanta, GA 30332 USA. [Vogler, T. J.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Lammi, CJ (reprint author), Georgia Inst Technol, George W Woodruff Sch Mech Engn, 801 Ferst Dr NW, Atlanta, GA 30332 USA. FU [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 Energys National Nuclear Security Administration under contract DE-AC04- 94AL85000. NR 7 TC 0 Z9 0 U1 2 U2 14 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686559 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300347 ER PT S AU Lane, JMD Grest, GS Thompson, AP Cochrane, KR Desjarlais, MP Mattsson, TR AF Lane, J. Matthew D. Grest, Gary S. Thompson, Aidan P. Cochrane, Kyle R. Desjarlais, Michael P. Mattsson, Thomas R. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK COMPRESSION OF HYDROCARBON POLYMER FOAM USING MOLECULAR DYNAMICS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock; foam; polymer; molecular dynamics; simulation ID REACTIVE FORCE-FIELD; REAXFF AB Organic polymers and nanocomposites are increasingly being subjected to extreme environments. Molecular-scale modeling of these materials offers insight into failure mechanisms and response. In previously published work, we used classical molecular dynamics (MD) and density functional theory (DFT) simulations to determine the principal shock Hugoniot for two hydrocarbon polymers, polyethylene (PE) and poly(4-methyl-1-pentene) (PMP). DFT was in excellent agreement with experiment, and one of four classical MD potentials, ReaxFF, was found to be suitable for studies up to 50 GPa. Here, we extend these results to include low-density polymer foams using NEMD techniques. We find good quantitative agreement with both experiment and hydrocode simulations. Further, we have measured local temperatures to investigate the formation of hot spots and polymer dissociation near foam voids. C1 [Lane, J. Matthew D.; Grest, Gary S.; Thompson, Aidan P.; Desjarlais, Michael P.; Mattsson, Thomas R.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Cochrane, Kyle R.] Raytheon Ktech Corp, Albuquerque, NM 87123 USA. RP Lane, JMD (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. FU NNSA Science Campaigns; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank Tom Haill and Seth Root for sharing results shown in Figures 3 and 4. This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories. Part of this work was supported by the NNSA Science Campaigns. 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 Energys National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 10 TC 7 Z9 7 U1 2 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686551 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300339 ER PT S AU Lawrence, RJ Furnish, MD Remo, JL AF Lawrence, R. J. Furnish, M. D. Remo, J. L. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ANALYTIC MODELS FOR PULSED X-RAY IMPULSE COUPLING SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Pulsed X rays; impulse generation; analytic models; NEO mitigation AB High-energy pulsed X-ray momentum coupling is a promising technology for early deflection of NEOs (Near Earth Objects) that might impact Earth. Analytic models for the radiation interactions can often preclude the need for large hydrocode analyses, and offer the advantage of many simple calculations that reveal important features of the nonlinear phenomena, e. g., thresholds, peak coupling, and high-energy scaling limits. However, model validation is an important element. One such model is used to analyze relevant experiments conducted on the Sandia Z-pinch machine. Samples were exposed to X-ray pulses approximating a 200-eV blackbody at fluences of similar to 1 kJ/cm(2). Target momenta were measured. Model calculations give impulse couplings somewhat greater than the data, but a more appropriate value for the one uncertain model parameter (the effective target decomposition energy), can account for this discrepancy. The analytic model is thus appropriate for system-level parameter studies that will be important constituents of all NEO mitigation investigations. C1 [Lawrence, R. J.; Furnish, M. D.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Remo, J. L.] Harvard Univ, Dept Earth & Planetary Sci, Cambridge, MA 02138 USA. RP Lawrence, RJ (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. FU NNSA [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corp., a wholly owned subsidiary of Lockheed Martin Corp., for the U.S. DOE's NNSA under contract DE-AC04-94AL85000. NR 5 TC 1 Z9 1 U1 1 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686419 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300207 ER PT S AU Lemke, RW Martin, MR McBride, RD Davis, JP Knudson, MD Sinars, DB Smith, IC Savage, M Stygar, WA Killebrew, K Flicker, DG Herrmann, MC AF Lemke, R. W. Martin, M. R. McBride, R. D. Davis, J-P. Knudson, M. D. Sinars, D. B. Smith, I. C. Savage, M. Stygar, W. A. Killebrew, K. Flicker, D. G. Herrmann, M. C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DETERMINATION OF PRESSURE AND DENSITY OF SHOCKLESSLY COMPRESSED BERYLLIUM FROM X-RAY RADIOGRAPHY OF A MAGNETICALLY DRIVEN CYLINDRICAL LINER IMPLOSION SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shockless compression; quasi-isentropic; liner; z-pinch; beryllium; radiography AB We describe a technique for measuring the pressure and density of a metallic solid, shocklessly compressed to multi-megabar pressure, through x-ray radiography of a magnetically driven, cylindrical liner implosion. Shockless compression of the liner produces material states that correspond approximately to the principal compression isentrope (quasi-isentrope). This technique is used to determine the principal quasi-isentrope of solid beryllium to a peak pressure of 2.4 Mbar from x-ray images of a high current (20 MA), fast (similar to 100 ns) liner implosion. C1 [Lemke, R. W.; Martin, M. R.; McBride, R. D.; Davis, J-P.; Knudson, M. D.; Sinars, D. B.; Smith, I. C.; Savage, M.; Stygar, W. A.; Flicker, D. G.; Herrmann, M. C.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Killebrew, K.] Gen Atom, San Diego, CA 92121 USA. RP Lemke, RW (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. 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 11 TC 5 Z9 5 U1 3 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686320 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300108 ER PT S AU Lightstone, JM Stoltz, C Wilson, RM Horn, J Hooper, J Mayo, D Eichhorn, B Bowen, K White, MG AF Lightstone, J. M. Stoltz, C. Wilson, R. M. Horn, J. Hooper, J. Mayo, D. Eichhorn, B. Bowen, K. White, M. G. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DEVELOPMENT OF METAL CLUSTER-BASED ENERGETIC MATERIALS AT NSWC-IHD SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Metal Clusters; Thermodynamics; Gas-phase reactivity; Aluminum ID ALUMINUM; REACTIVITY AB Current research efforts at NSWC-IHD are utilizing gas-phase molecular beam studies, theoretical calculations, and condensed-phase production methods to identify novel metal cluster systems in which passivated metal clusters make up the subunit of a molecular metal-based energetic material. The reactivity of NixAly+ clusters with nitromethane was investigated using a gas-phase molecular beam system. Results indicate that nitromethane is highly reactive toward the NixAly+ clusters and suggests it would not make a good passivating ligand for these cluster systems. To date, small amounts of a metal-based compound with a subunit containing four aluminum atoms and four Cp* ligands has been produced and was characterized using DSC and TGA. Results indicate this cluster material is more reactive than micron-and nano-sized aluminum. However lack of stability in air precludes it from being a viable replacement for current aluminum particles. Volumetric heat of combustion of Al50Cp*(12) was determined using thermodynamic data obtained from first principles calculations. The Al-50 cluster is found to have a heat of combustion near 60% that of pure aluminum. C1 [Lightstone, J. M.; Stoltz, C.; Wilson, R. M.; Horn, J.] NSWC IHD, Res & Dev, Indian Head, MD 20640 USA. [Hooper, J.] Naval Postgrad Sch, Dept Phys, Monterey, CA 93943 USA. [Mayo, D.; Eichhorn, B.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. [Bowen, K.] Johns Hopkins Univ, Dept Chem & Mat Sci, Baltimore, MD 21218 USA. [White, M. G.] Dept Chem, Brookhaven Natl Lab, Upton, NY 1177 USA. RP Lightstone, JM (reprint author), NSWC IHD, Res & Dev, Indian Head, MD 20640 USA. FU Defense Threat Reduction Agency under the Advanced Energetics Program FX Funding was provided by the Defense Threat Reduction Agency under the Advanced Energetics Program. NR 9 TC 0 Z9 0 U1 1 U2 8 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686353 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300141 ER PT S AU Lomov, I Fujino, D Antoun, T Vitali, E AF Lomov, Ilya. Fujino, Don Antoun, Tarabay Vitali, Efrem BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHEAR STRESS BEHAVIOR IN MESOSCALE SIMULATIONS OF GRANULAR MATERIALS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Powder compaction; granular flow; mesoscale simulations; quasielastic precursor AB 3D mesoscale simulations of shock propagation in porous solids and powders have been performed with the Eulerian hydrocode GEODYN. The results indicate that voids can have a profound effect on the stress state in the material behind the shock front. The simulations can explain experimentally observed wave profiles that are difficult to interpret in the context of the classical elastic-plastic theory. In particular, a quasielastic precursor is observed in reshock simulations. This effect persists even at extremely low porosity values, down to 0.1% by volume. Stress relaxation is pronounced in simulations involving wave propagation, but is not observed in uniform ramp loading. In this sense, the relaxation phenomenon is non-local in nature and classic continuum models are inadequate for its description. Simulations show that the response of highly porous powders is dominated by deviatoric stress relaxation in the shock regime. We propose an enhancement which can be easily integrated into most existing porous material continuum models for modeling the shock-induced relaxation phenomena observed in the mesoscale simulation. The model calculates the microkinetic energy generated by dynamic loading and stores it as an internal state variable. The rate of production and dissipation of microkinetic energy and other model parameters are calibrated based on the mesoscale results. The augmented continuum model represents the deviatoric stress behavior observed under different regimes of dynamic loading. C1 [Lomov, Ilya.; Fujino, Don; Antoun, Tarabay; Vitali, Efrem] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Lomov, I (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. NR 3 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686555 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300343 ER PT S AU Lomov, IN Herbold, EB Austin, RA AF Lomov, Ilya N. Herbold, Eric B. Austin, Ryan A. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MESOSCALE STUDIES OF MIXING IN REACTIVE MATERIALS DURING SHOCK LOADING SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE reactive material; diffusion; hydrocode simulation ID INDUCED CHEMICAL-REACTIONS; NUMERICAL-SIMULATION; POWDER MIXTURES AB One of the requisite processes for chemical reactions between solid powder particles resulting from shock loading is that the particles undergo large deformations, exposing new surfaces while mixing with surrounding material. Reactions under shock loading occur in a reaction zone, the extent of which is defined by the interfacial surface area and the depth of the diffusion layer. The former depends on the level of hydrodynamic mixing of heterogeneous material under shock, while the latter depends on temperature-dependent species diffusion. To investigate diffusion-limited reactions at the grain scale level, mass diffusion and simple reaction kinetics depending on the interfacial surface area have been implemented in an Eulerian hydrocode GEODYN. Diffusion-reaction processes that are initiated by rapid heating of a Ni/Al nano-laminate and by shock loading of a micron-scale Ni/Al powder mixture are considered. C1 [Lomov, Ilya N.; Herbold, Eric B.; Austin, Ryan A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Lomov, IN (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RI Austin, Ryan/J-9003-2014; Herbold, Eric/G-3432-2011 OI Herbold, Eric/0000-0002-9837-1824 NR 13 TC 1 Z9 1 U1 0 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686383 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300171 ER PT S AU Lu, CH Remington, BA Maddox, BR Kad, B Park, HS Prisbrey, ST Luo, R Meyers, MA AF Lu, C. H. Remington, B. A. Maddox, B. R. Kad, B. Park, H. S. Prisbrey, S. T. Luo, R. Meyers, M. A. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI LASER COMPRESSION OF MONOCRYSTALLINE TANTALUM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Tantalum; single crystal; laser shock ID COPPER-ALUMINUM ALLOYS; SHOCK COMPRESSION AB Monocrystalline tantalum with orientations [100] and [111] was subjected to laser driven compression at laser energies of 350 to 685 J, generating shock amplitudes varying from 15 to 100 GPa. The laser beam, with a beam spot diameter of similar to 1 mm, created a crater of significant depth (similar to 80 to similar to 200 mu m). Twins were observed just below the crater surface (similar to 42 mu m) by back-scattered SEM. Transmission electron microscopy (TEM) revealed profuse mechanical twinning within a distance from the energy deposition surface of similar to 1.5 mm at 684 J compression power, corresponding to an approximate pressure of 35 GPa. The decay of the pulse through the specimens was accompanied by an attendant decrease in the density of shock-generated dislocations. Microhardness measurements were conducted on the recovered samples. The experimentally measured dislocation densities and threshold stress for twinning are compared with predictions using analyses based on the constitutive response and the similarities and differences are discussed in terms of the mechanisms of defect generation. C1 [Lu, C. H.; Kad, B.; Luo, R.; Meyers, M. A.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Remington, B. A.; Maddox, B. R.; Park, H. S.; Prisbrey, S. T.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Lu, CH (reprint author), Univ Calif San Diego, La Jolla, CA 92093 USA. RI Meyers, Marc/A-2970-2016 OI Meyers, Marc/0000-0003-1698-5396 FU UC Research Laboratories (UCRL); National Laser Users Facility (NLUF); ORNL; Division of Scientific User Facility, US Department of Energy FX This work was performed under the auspices of the UC Research Laboratories (UCRL) Grant and the National Laser Users Facility (NLUF) Grant. Electron Microscopy was conducted at the SHaRE User Facility, which is sponsored at ORNL by the Division of Scientific User Facility, US Department of Energy. NR 12 TC 0 Z9 0 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686541 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300329 ER PT S AU Magyar, RJ Root, S Haill, TA Schroen, DG Mattsson, TR Flicker, DG AF Magyar, R. J. Root, S. Haill, T. A. Schroen, D. G. Mattsson, T. R. Flicker, D. G. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI EQUATIONS OF STATE OF MIXTURES: DENSITY FUNCTIONAL THEORY (DFT) SIMULATIONS AND EXPERIMENTS ON SANDIA'S Z MACHINE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE mixtures; xenon; deuterium; EOS; DFT-MD ID INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; STAGED Z-PINCH; FUSION AB Mixtures of materials are expected to behave quite differently from their isolated constituents, particularly when the constituents atomic numbers differ significantly. To investigate the mixture behavior, we performed density functional theory (DFT) calculations on xenon/hydrogen (deuterium) mixtures. Since the DFT simulations treat electrons and nuclei generically, simulations of pure and mix systems are expected to be of comparable accuracy, and we present a method to simulate mixtures at constant pressure, an approach that makes comparisons between different mix models straightforward. C1 [Magyar, R. J.; Root, S.; Haill, T. A.; Mattsson, T. R.; Flicker, D. G.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Schroen, D. G.] Gen Atom, Albuquerque, NM 87185 USA. RP Magyar, RJ (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL8500] 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 Energys National Nuclear Security Administration under contract DE-AC04-94AL8500. NR 22 TC 0 Z9 0 U1 2 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686494 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300282 ER PT S AU Maines, WR Borg, J Reinhart, WD Neel, C Nixon, M Chhabildas, LC AF Maines, W. R. Borg, J. Reinhart, W. D. Neel, C. Nixon, M. Chhabildas, L. C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI RELEASE STATES IN ALUMINUM FOAM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE aluminum foam; release states; CTH; mesoscale simulations AB We report isentropic release states of uniaxial strain experiments and simulations on 6101 T-6 48-50% density open-cell aluminum foam compressed up to 10 GPa. Mesoscale simulations of the dynamic response of the foam are compared to experimental measurements and are used to build continuum constitutive relations. The mesoscale simulations capture the Hugoniot and the release behavior in the foam extremely well. The resulting constitutive relations built from mesoscale simulations compare favorably to those built from experimental results. C1 [Maines, W. R.; Neel, C.; Nixon, M.; Chhabildas, L. C.] USAF, Res Lab, Damage Mech Branch, Eglin AFB, FL 32542 USA. [Borg, J.] Marquette Univ, Mech Engn Dept, Milwaukee, WI 53233 USA. [Reinhart, W. D.] Shock Thermodynam & Res, Sandia Natl Labs, Albuquerque, NM 87110 USA. RP Maines, WR (reprint author), USAF, Res Lab, Damage Mech Branch, Eglin AFB, FL 32542 USA. OI Maines, Warren/0000-0002-6708-0151 FU Defense Threat Reduction Agency; Air Force Office of Scientific Research FX Funding provided by Defense Threat Reduction Agency and Air Force Office of Scientific Research. NR 6 TC 0 Z9 0 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686552 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300340 ER PT S AU Manner, VW Sheffield, SA Dattelbaum, DM Stahl, DB AF Manner, V. W. Sheffield, S. A. Dattelbaum, D. M. Stahl, D. B. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK COMPRESSION OF FORMIC ACID SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Shock compression; Hugoniot; formic acid; HCOOH; equation of state; chemical reaction AB Simple molecules such as formic acid, HCOOH, have been suggested to play important roles in the origin of life due to their high pressure and temperature chemistry. The hydrogen bonding characteristics and polymerization of HCOOH under static high pressure have been recently investigated using both molecular dynamics calculations and experimental work. These works suggest that symmetric hydrogen bonding of HCOOH (forming a linear chain polymer where all C-O bonds are equivalent) occurs at 16 - 21 GPa at room temperature. In order to examine the shock compression behavior of this simple carboxylic acid, we present a series of gas gun-driven plate impact experiments on formic acid with shock inputs in the range of 5.5 - 23.0 GPa. Using in-situ electromagnetic gauges, shock wave profiles (particle velocities) were measured at multiple positions as a function of shock input pressure, providing valuable information about its unreacted equation of state. No easily recognizable shock-induced reactions were observed in any of the four experiments, and the four points lie close to a universal liquid Hugoniot based only on the sound speed of formic acid. C1 [Manner, V. W.] Los Alamos Natl Lab, Explos Applicat & Special Projects, MS-C920, Los Alamos, NM 87545 USA. [Sheffield, S. A.; Dattelbaum, D. M.; Stahl, D. B.] Los Alamos Natl Lab, Shock & Detonat Phys, Los Alamos, NM 87545 USA. RP Manner, VW (reprint author), Los Alamos Natl Lab, Explos Applicat & Special Projects, MS-C920, Los Alamos, NM 87545 USA. FU LDRD project [20110012DR]; Public release [LA-UR 11-04389] FX We thank B. Bartram, L. Gibson, and A. Pacheco for shooting the gun. LDRD project # 20110012DR. Public release #: LA-UR 11-04389. NR 14 TC 2 Z9 2 U1 2 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686254 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300042 ER PT S AU Martin, BE Flater, PJ Abrahams, RA Neel, CH Reinhart, WD Chhabildas, LC AF Martin, Bradley E. Flater, Philip J. Abrahams, Rachel A. Neel, Christopher H. Reinhart, William D. Chhabildas, Lalit C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DYNAMIC CHARACTERIZATION OF EGLIN STEEL BY SYMMETRIC IMPACT EXPERIMENTATION SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE ES-1; steel; symmetric impact; shock AB Well-controlled impact studies have been conducted on heat treated ES-1 (i.e. Eglin steel) to determine their dynamic material properties. In particular gas-gun and time-resolved laser interferometry was used to measure the fine structure in the particle velocity profile resulting from symmetric impact. Nominal impact pressures range from 8 to 20 GPa at corresponding impact velocities of 0.400 km/s and 1.00 km/s, respectively. These experiments have allowed us to estimate the dynamic yield and spall strengths and phase transition kinetics of the material. C1 [Martin, Bradley E.; Flater, Philip J.; Abrahams, Rachel A.; Neel, Christopher H.; Chhabildas, Lalit C.] USAF, Res Lab, Munit Directorate, Eglin AFB, FL 32542 USA. [Reinhart, William D.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Martin, BE (reprint author), USAF, Res Lab, Munit Directorate, Eglin AFB, FL 32542 USA. NR 3 TC 1 Z9 1 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686441 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300229 ER PT S AU Martin, MR Lemke, RW McBride, RD Davis, JP Knudson, MD AF Martin, M. R. Lemke, R. W. McBride, R. D. Davis, J-P Knudson, M. D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ANALYSIS OF CYLINDRICAL RAMP COMPRESSION EXPERIMENT WITH RADIOGRAPHY BASED SURFACE FITTING METHOD SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shockless compression; z-pinch; cylindrical convergence; beryllium ID ISENTROPIC COMPRESSION AB The shockless compression of a cylindrical liner Z-pinch is explored as a method to obtain high pressure states while minimizing the entropy production in the target material. Experiments with beryllium liners on the Z-machine resulted in radiographic profiles at four different times in the liner's trajectory. From these results, we infer the longitudinally and azimuthally averaged material density, material pressure, and magnetic pressure along with their uncertainties. By combining these results with magnetohydrodynamic simulation, we obtain a pressure versus density response in solid beryllium up to 2.4Mbar. We conclude that the pressure versus density response for material samples in the 10Mbar range is achievable on the Z-machine with improved radiographic capability. C1 [Martin, M. R.; Lemke, R. W.; McBride, R. D.; Davis, J-P; Knudson, M. D.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Martin, MR (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. 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 10 TC 5 Z9 5 U1 0 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686292 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300080 ER PT S AU Millett, JCF Cotton, M Whiteman, G Bourne, NK Park, NT Gray, GT AF Millett, J. C. F. Cotton, M. Whiteman, G. Bourne, N. K. Park, N. T. Gray, G. T., III BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SHOCK RESPONSE OF BODY CENTERED CUBIC METALS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Plate impact; bcc; shear strength; rise time ID PEAK PRESSURE; DEFORMATION; MOLYBDENUM; BEHAVIOR; NICKEL AB Over the past few years, a research programme has been in place to examine the shock response of body centred cubic metals such as tantalum and tungsten. Examination of the development of shear strength behind the shock front has shown common behaviour in that a marked decrease has been noted, both in the pure metals and their simple alloys. This has been ascribed to the low generation of new dislocation line length due to the high Peierls stresses found in these metals. However more recent work in niobium and molybdenum has shown a more constant response in shear strength due to either a much lower Peierls stress (niobium) or the possibility of twin formation (molybdenum). Examination of the rise times in rear surface velocity traces in these materials has also shown a degree of agreement with changes in lateral stress behind the shock front. C1 [Millett, J. C. F.; Cotton, M.; Whiteman, G.; Bourne, N. K.; Park, N. T.] AWE, Reading RG7 4PR, Berks, England. [Gray, G. T., III] Los Alamos Natl Lab, MST 8, Los Alamos, NM 87545 USA. RP Millett, JCF (reprint author), AWE, Reading RG7 4PR, Berks, England. NR 17 TC 2 Z9 2 U1 1 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686465 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300253 ER PT S AU Mniszewski, SM Cawkwell, MJ Germann, TC AF Mniszewski, S. M. Cawkwell, M. J. Germann, T. C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MOLECULAR DYNAMICS SIMULATIONS OF DETONATION ON THE ROADRUNNER SUPERCOMPUTER SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Molecular dynamics; REBO AB potential; hybrid computing AB The temporal and spatial scales intrinsic to a real detonating explosive are extremely difficult to capture using molecular dynamics (MD) simulations. Nevertheless, MD remains very attractive since it allows for the resolution of dynamic phenomena at the atomic scale. Large-scale reactive MD simulations in three dimensions require immense computational resources even when simple reactive force fields are employed. We focus on the REBO force field for 'AB' since it has been shown to support a detonation while being simple, analytic, and short-ranged. The transition from two-to three-dimensional simulations is being facilitated by the port of the REBO force field in the parallel MD code SPaSM to LANL's petaflop supercomputer 'Roadrunner'. We provide a detailed discussion of the challenges associated with computing interatomic forces on a hybrid Opteron/Cell BE computational architecture. C1 [Mniszewski, S. M.; Cawkwell, M. J.; Germann, T. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Mniszewski, SM (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Mniszewski, Susan/0000-0002-0077-0537; Germann, Timothy/0000-0002-6813-238X; Cawkwell, Marc/0000-0002-8919-3368 NR 13 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686515 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300303 ER PT S AU Molitoris, JD Batteux, JD Garza, RG Tringe, JW Souers, PC Forbes, JW AF Molitoris, J. D. Batteux, J. D. Garza, R. G. Tringe, J. W. Souers, P. C. Forbes, J. W. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MIX AND INSTABILITY GROWTH FROM OBLIQUE SHOCK SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Shock Mix; Hydrodynamic Instability; Shock Waves in Solids; Turbulent Mixing AB We have studied the formation and evolution of shock-induced mix resulting from interface features in a divergent cylindrical geometry. In this research a cylindrical core of high-explosive was detonated to create an oblique shock wave and accelerate the interface. The interfaces studied were between high-explosive/aluminum, aluminum/plastic, and plastic/air. Surface features added to the aluminum were used to modify this interface. Time sequence radiographic imaging quantified the resulting instability formation from the growth phase to over 60 mu s post-detonation, thus allowing the study of the onset of mix and evolution to turbulence. The plastic used here was porous polyethylene. Radiographic image data are compared with numerical simulations of the experiment. C1 [Molitoris, J. D.; Batteux, J. D.; Garza, R. G.; Tringe, J. W.; Souers, P. C.] Lawrence Livermore Natl Lab, Energet Mat Ctr, Livermore, CA 94550 USA. [Forbes, J. W.] Energe Technol Ctr, La Plata, MD USA. RP Molitoris, JD (reprint author), Lawrence Livermore Natl Lab, Energet Mat Ctr, Livermore, CA 94550 USA. FU U. S. Department of Energy [DE-AC52-07NA27344] FX The authors wish to thank the LLNL HEAF operations staff. Sabrina Fletcher deserves credit for a wonderful job on the data reduction, illustrations, and preparation of this manuscript.Partial support for this research was obtained from the Advanced Energetics Program, Defense Threat Reduction Agency. This work performed under the auspices of the U. S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 5 TC 0 Z9 0 U1 1 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686606 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300394 ER PT S AU Mulford, RN Swift, DC AF Mulford, R. N. Swift, D. C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SENSITIVITY OF PBX-9502 AFTER RATCHET GROWTH SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE ratchet growth; TATB; PBX-9502; explosive initiation ID TATB-BASED EXPLOSIVES; THERMAL-EXPANSION AB Ratchet growth, or irreversible thermal expansion of the TATB-based plastic-bonded explosive PBX-9502, leads to increased sensitivity, as a result of increased porosity. The observed increase of between 3.1 and 3.5 volume percent should increase sensitivity according to the published Pop-plots for PBX-9502 [1]. Because of the variable size, shape, and location of the increased porosity, the observed sensitivity of the ratchet-grown sample is less than the sensitivity of a sample pressed to the same density. Modeling of the composite, using a quasi-harmonic EOS for unreacted components [2] and a robust porosity model for variations in density [3], allowed comparison of the initiation observed in experiment with behavior modeled as a function of density. An Arrhenius model was used to describe reaction, and the EOS for products was generated using the CHEETAH code [4]. A 1-D Lagrangian hydrocode was used to model in-material gauge records and the measured turnover to detonation, predicting greater sensitivity to density than observed for ratchet-grown material. This observation is consistent with gauge records indicating intermittent growth of the reactive wave, possibly due to inhomogeneities in density, as observed in SEM images of the material [5]. C1 [Mulford, R. N.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Swift, D. C.] Lawrence Livermore Natl Lab, POB 5508, Livermore, CA 94550 USA. RP Mulford, RN (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 15 TC 0 Z9 0 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686281 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300069 ER PT S AU Murphy, MJ Clarke, SA AF Murphy, Michael J. Clarke, Steven A. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SIMULTANEOUS PHOTONIC DOPPLER VELOCIMETRY AND ULTRA-HIGH SPEED IMAGING TECHNIQUES TO CHARACTERIZE THE PRESSURE OUTPUT OF DETONATORS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Detonator; Shock Wave; PMMA; Ultra-High Speed; PDV AB Detonator output directed into both ambient air and polymethylmethacrylate (PMMA) windows is simultaneously investigated using ultra-high speed, time-resolved imaging and photonic Doppler velocimetry (PDV) measurements. In air, one-dimensional measurements of detonator cup position are made from time-resolved image sequences and compared to time-integrated velocity curves obtained from the PDV data. The results demonstrate good agreement that validates using the two methods concurrently to measure the motion of the detonator free-surface. In PMMA windows, instantaneous shock velocities are calculated from 1-D time-resolved measurements of shock position and known velocity-Hugoniot data are utilized to map the shock velocity calculations to corresponding values of mass velocity and shock pressure. Simultaneous PDV data describing the motion of the detonator cup/PMMA interface are used to determine the mass velocity and pressure at the interface, and to compare to the mass and shock pressures calculated from the imaging data. Experimental results are in good agreement with empirical detonation-and shock-interaction calculations, as well as 1-D numerical simulations. C1 [Murphy, Michael J.; Clarke, Steven A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Murphy, MJ (reprint author), Los Alamos Natl Lab, MS P950, Los Alamos, NM 87545 USA. NR 8 TC 0 Z9 0 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686303 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300091 ER PT S AU Najjar, FM Howard, WM Fried, LE Manaa, MR Nichols, A Levesque, G AF Najjar, F. M. Howard, W. M. Fried, L. E. Manaa, M. R. Nichols, A., III Levesque, G. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI COMPUTATIONAL STUDY OF 3-D HOT-SPOT INITIATION IN SHOCKED INSENSITIVE HIGH-EXPLOSIVE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Hydrodynamics; reactive flow; shocked TATB; pore collapse; Cheetah; ALE3D ID EQUATION-OF-STATE AB High-explosive (HE) material consists of large-sized grains with micron-sized embedded impurities and pores. Under various mechanical/thermal insults, these pores collapse generating high-temperature regions leading to ignition. A hydrodynamic study has been performed to investigate the mechanisms of pore collapse and hot spot initiation in TATB crystals, employing a multiphysics code, ALE3D, coupled to the chemistry module, Cheetah. This computational study includes reactive dynamics. Two-dimensional high-resolution large-scale meso-scale simulations have been performed. The parameter space is systematically studied by considering various shock strengths, pore diameters and multiple pore configurations. Preliminary 3-D simulations are undertaken to quantify the 3-D dynamics. C1 [Najjar, F. M.] Lawrence Livermore Natl Lab, Div B, 7000 E Ave,L-95, Livermore, CA 94551 USA. [Howard, W. M.; Fried, L. E.; Manaa, M. R.; Nichols, A., III; Levesque, G.] Lawrence Livermore Natl Lab, CMELS Div, Livermore, CA 94551 USA. RP Najjar, FM (reprint author), Lawrence Livermore Natl Lab, Div B, 7000 E Ave,L-95, Livermore, CA 94551 USA. RI Fried, Laurence/L-8714-2014 OI Fried, Laurence/0000-0002-9437-7700 FU Lawrence Livermore National Security [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Security under contract No. DE-AC52-07NA27344. The authors acknowledge the numerous discussions with C. Tarver, R. McCallen, and N. Barton. NR 8 TC 5 Z9 5 U1 2 U2 17 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686267 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300055 ER PT S AU Neel, CH Chhabildas, LC Reinhart, WD AF Neel, C. H. Chhabildas, L. C. Reinhart, W. D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI A REVIEW OF RESHOCK DATA FOR PMMA ABOVE THE PHASE TRANSITION AND THE IMPLIED GRUNEISEN COEFFICIENT SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE PMMA; Hugoniot; reshock AB PMMA (poly methyl methacrylate) is an important material to characterize, both as a model glassy polymer and as a window for interferometry techniques. Recently, PMMA reshock experimental results have been reported which implied a large thermal pressure component for PMMA reshocked from about 45 GPa. This work calls into question the high pressure, primary Hugoniot data the original conclusions were based on and presents an alternative explanation, namely, that the average Gruneisen coefficient, as indicated by the Mie-Gruneisen EOS, is too small to be inferred by the experimental data. C1 [Neel, C. H.; Chhabildas, L. C.] USAF, Res Lab, Eglin AFB, FL 32542 USA. [Reinhart, W. D.] Sandia Natl Labs, Albuquerque, NM USA. RP Neel, CH (reprint author), USAF, Res Lab, Eglin AFB, FL 32542 USA. NR 7 TC 1 Z9 1 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686392 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300180 ER PT S AU Nichols, AL AF Nichols, Albert L., III BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI IMPROVING THE MODEL FIDELITY FOR THE MECHANICAL RESPONSE IN A THERMAL COOKOFF OF HMX SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Thermal Cookoff; HMX; LX-10; ALE3D ID EXPLOSIVES; SUBLIMATION AB Understanding the response of energetic materials to adverse thermal environments is necessary to have confidence in the safety of those systems. In the past few years we have been improving our thermal-mechanical-chemical modeling of HMX/Viton-A based systems. Time to event predictions are very good, to within a degree of the experimental result. However, the chemical network/reaction rates are under constrained, and many networks can achieve the same level of accuracy. Recently, we have significantly improved the mechanical response modeling by the inclusion of porosity and surface tension in the solid species in the reaction network. Here we consider the effect of HMX sublimation on the reaction network, and also consider the effect of the trapped gas in the ullage space on the overall mechanical response of the models of experiments like the Scaled Thermal Explosion eXperiemt. C1 Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Nichols, AL (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. NR 10 TC 0 Z9 0 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686338 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300126 ER PT S AU Oro, DM Hammerberg, JE Buttler, WT Mariam, FG Morris, C Rousculp, C Stone, JB AF Oro, D. M. Hammerberg, J. E. Buttler, W. T. Mariam, F. G. Morris, C. Rousculp, C. Stone, J. B. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI A CLASS OF EJECTA TRANSPORT TEST PROBLEMS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE ejecta; ejecta transport; particle drag / breakup AB Hydro code implementations of ejecta dynamics at shocked interfaces presume a source distribution function of particulate masses and velocities, f(0)(m, u; t). Some properties of this source distribution function have been determined from Taylor-and supported-shockwave experiments. Such experiments measure the mass moment of f(0) under vacuum conditions assuming weak particle-particle interactions and, usually, fully inelastic scattering (capture) of ejecta particles from piezoelectric diagnostic probes. Recently, planar ejection of W particles into vacuum, Ar, and Xe gas atmospheres have been carried out to provide benchmark transport data for transport model development and validation. We present those experimental results and compare them with modeled transport of the W-ejecta particles in Ar and Xe. C1 [Oro, D. M.; Buttler, W. T.; Mariam, F. G.; Morris, C.; Stone, J. B.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. [Hammerberg, J. E.; Rousculp, C.] Los Alamos Natl Lab, X Computat Phys, Los Alamos, NM 87544 USA. RP Oro, DM (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. OI Morris, Christopher/0000-0003-2141-0255 NR 2 TC 9 Z9 9 U1 0 U2 14 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686531 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300319 ER PT S AU Park, HS Barton, NR Belof, JL Blobaum, KJM Cavallo, RM Comley, AJ Maddox, BR May, MJ Pollaine, SM Prisbrey, ST Remington, BA Rudd, RE Swift, DW Wallace, RJ Wilson, MJ Nikroo, A Giraldez, E AF Park, Hye-Sook Barton, N. R. Belof, J. L. Blobaum, K. J. M. Cavallo, R. M. Comley, A. J. Maddox, B. R. May, M. J. Pollaine, S. M. Prisbrey, S. T. Remington, B. A. Rudd, R. E. Swift, D. W. Wallace, R. J. Wilson, M. J. Nikroo, A. Giraldez, E. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI EXPERIMENTAL RESULTS OF TANTALUM MATERIAL STRENGTH AT HIGH PRESSURE AND HIGH STRAIN RATE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE High pressure Material Strength; Ta plasticity at high pressure; dynamic material properties under high strain rate ID MODEL AB We are studying material strength at high pressures (>1 Mbar) and high strain rates (10(6) - 10(8) sec(-1)) in Ta using the Omega laser. The Ta sample is maintained well below the melt temperature using a quasi-isentropic ramped drive based on a reservoir-gap-sample configuration. The strength is inferred from measurements of the growth of pre-imposed sinusoidal ripples on the sample via the Rayleigh-Taylor (RT) instability. The material strength can greatly suppress RT growth rate via an effective lattice viscosity (H. S. Park, et al., Phys. Rev. Lett. 104, 135504 (2010)). Our recent experiments measure the Ta RT growth in face-on radiography configuration. We find that the recently developed multi-scale dynamic material strength model matches our measured Ta RT strength data well, whereas the other constituent strength models disagree with our experimental observations. C1 [Park, Hye-Sook; Barton, N. R.; Belof, J. L.; Blobaum, K. J. M.; Cavallo, R. M.; Maddox, B. R.; May, M. J.; Pollaine, S. M.; Prisbrey, S. T.; Remington, B. A.; Rudd, R. E.; Swift, D. W.; Wallace, R. J.; Wilson, M. J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Nikroo, A.; Giraldez, E.] Gen Atom, San Diego, CA 92121 USA. [Comley, A. J.] Atom Weapons Establishment, Reading RG7 4PR, Berks, England. RP Park, HS (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. FU Lawrence Livermore National Security; LLC; (LLNS) [DE-AC52-07NA27344] FX This work was performed under the auspices of the Lawrence Livermore National Security, LLC, (LLNS) under Contract No. DE-AC52-07NA27344. NR 13 TC 1 Z9 1 U1 3 U2 16 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686536 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300324 ER PT S AU Parker, GR Dickson, P Asay, BW Smilowitz, LB Henson, BF McAfee, JM AF Parker, G. R. Dickson, P. Asay, B. W. Smilowitz, L. B. Henson, B. F. McAfee, J. M. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI VIOLENT COOKOFF REACTIONS IN HMX-BASED EXPLOSIVES IN DDT TUBES: TRACKING LUMINOUS WAVES WITH STREAK IMAGING SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Cookoff; thermal explosion; deflagration; DDT; PBX 9501; LX-07 AB Recent implementation of modern high-speed video cameras has permitted the experimental flexibility needed to revisit classic deflagration-to-detonation (DDT) tube experiments and capture novel and valuable results displaying the progression of luminous reaction from a cookoff event. The authors present select data from a series of experiments where the HMX-based high explosives PBX 9501 and LX-07 were heated above 180 degrees C for various durations to impose damage (i.e. phase transitions and void generation) before being driven to cook off. These two explosives have different polymeric binders, HMX mass fractions and cookoff responses and a comparison between the two offers mechanistic insights on how thermal explosions evolve. From this series, results will be displayed indicating a wide range of violence from somewhat mild pressure bursts, to intermediate-power compressive burns, to high-violence DDT. Image data from high temperature DDT tube experiments, where the explosive was ignited on one end, were also collected and will be included for comparison. C1 [Parker, G. R.; Dickson, P.; Asay, B. W.; McAfee, J. M.] Los Alamos Natl Lab, Grp WX 6, POB 1663,MS J564, Los Alamos, NM 87545 USA. [Smilowitz, L. B.; Henson, B. F.] Los Alamos Natl Lab, Grp C PCS, Los Alamos, NM 87545 USA. RP Parker, GR (reprint author), Los Alamos Natl Lab, Grp WX 6, POB 1663,MS J564, Los Alamos, NM 87545 USA. FU Los Alamos National Laboratory's HE Science; NSRD; Los Alamos National Laboratory; LANS; LLC; US DOE/NNSA [DE-AC52-06NA25396] FX The authors would like to express their gratitude to Los Alamos National Laboratorys HE Science, and NSR&D Programs for funding. Los Alamos National Laboratory is managed by LANS, LLC., on behalf of the US DOE/NNSA, under contract DE-AC52-06NA25396. NR 4 TC 1 Z9 1 U1 0 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686375 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300163 ER PT S AU Perez-Bergquist, AG Escobedo, JP Trujillo, CP Cerreta, EK Gray, GT Brandl, C Germann, TC AF Perez-Bergquist, A. G. Escobedo, J. P. Trujillo, C. P. Cerreta, E. K. Gray, G. T., III Brandl, C. Germann, T. C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI THE ROLE OF THE STRUCTURE OF GRAIN BOUNDARY INTERFACES DURING SHOCK LOADING SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Grain boundaries; Copper; TEM AB In order to understand the role of interface structure during shock loading, and specifically the role of interfaces in damage evolution due to shock, four copper bi-crystal grain boundaries (GBs) were studied under shock loading and incipient spall conditions. These boundaries, two [100]/[111] boundaries and two [100]/[100] boundaries, were characterized prior to deformation using optical microscopy (OM), electron back scattered diffraction (EBSD), and transmission electron microscopy (TEM) to determine axis/angle pair relationships and interface plane. Samples containing these boundaries were then subjected to incipient spall at 2.1 GPa and shock loading at 10 GPa, respectively, in an 80 mm gas gun. Samples were soft recovered and characterized post-mortem via EBSD and TEM. Preliminary results indicate that typical GBs readily form damage during shock loading but that special boundaries, such as twin boundaries, are resistant to failure. Differences in slip and defect transmissibility across these types of boundaries likely play a role in the failure modes. C1 [Perez-Bergquist, A. G.; Escobedo, J. P.; Trujillo, C. P.; Cerreta, E. K.; Gray, G. T., III] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Perez-Bergquist, AG (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RI Brandl, Christian/C-6405-2009; Escobedo, Juan/J-9077-2012; OI Brandl, Christian/0000-0003-1587-4678; Escobedo-Diaz, Juan/0000-0003-2413-7119; Germann, Timothy/0000-0002-6813-238X NR 4 TC 2 Z9 2 U1 1 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686533 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300321 ER PT S AU Perez-Bergquist, SJ Gray, GT Maloy, SA Cerreta, EK Anderoglu, O AF Perez-Bergquist, S. J. Gray, G. T. (Rusty), III Maloy, S. A. Cerreta, E. K. Anderoglu, O. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ROLE OF STORED DEFECTS ON THE MECHANICAL RESPONSE OF SHOCK PRESTRAINED HT-9 STEEL SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock : pre-strain; annealing; steel : compression/tension characterization AB HT-9 is a 12Cr - 1Mo ferritic/martensitic steel with significant experience as cladding material in fast reactor applications. Recent investigations into precipitation of alpha' in HT-9 steel after irradiation at elevated temperatures suggests that it nucleates at dislocation loops. It is recognized that steel shocked below the alpha to epsilon high-pressure phase transformation results in a material with a high density of stored defects. These defects have profound effect on subsequent mechanical properties and with additional elevated temperature exposure could serve as nucleation sites for the alpha' precipitate. To investigate the possibility of precipitating alpha' at dislocations, HT-9 steel was shocked at a peak pressure of 11 GPa and subsequently annealed at 475 degrees C for up to 16 weeks. The mechanical response of shock prestrained HT-9 steel was investigated and compared to the mechanical response of the shocked and annealed material. Substructure and texture evolution due to shock loading was examined and mechanical response of shock prestrained HT-9 is rationalized in terms of these observations. C1 [Perez-Bergquist, S. J.; Gray, G. T. (Rusty), III; Anderoglu, O.] Los Alamos Natl Lab, MST 8, Los Alamos, NM 87545 USA. [Maloy, S. A.] Los Alamos Natl Lab, SPO CNP, Los Alamos, NM 87545 USA. RP Perez-Bergquist, SJ (reprint author), Los Alamos Natl Lab, MST 8, Los Alamos, NM 87545 USA. RI Maloy, Stuart/A-8672-2009 OI Maloy, Stuart/0000-0001-8037-1319 FU DOENE's Fuel Cycle RD Program FX Funding for this study was provided by DOENEs Fuel Cycle R&D Program. The authors thank C.P. Trujillo for performing shock experiments and M.F. Lopez for encapsulation and aging treatments. NR 4 TC 1 Z9 1 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686532 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300320 ER PT S AU Peterson, JH Honnell, KG Greeff, CW Johnson, JD Boettger, JC Crockett, SD AF Peterson, J. H. Honnell, K. G. Greeff, C. W. Johnson, J. D. Boettger, J. C. Crockett, S. D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI GLOBAL EQUATION OF STATE FOR COPPER SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Copper; equation of state; Hugoniot; porous Hugoniot; heat capacity ID VAPOR-PRESSURE; MELTING CURVE; CU; COMPRESSION; GOLD AB A new, tabular (SESAME format) equation of state for Cu, suitable for use in hydrodynamic simulations, is described and compared to experimental data. Pressures, internal energies, and Helmholtz free energies are tabulated as functions of temperature and density. The new equation of state builds on the theoretical investigations of Greeff, et al., (J. Phys. Chem. Solids 67, 2033 (2006)), but extends the range of densities and temperatures covered to 10(-5)-10(5) g/cc and 0-10(8)K. The static-lattice cold curve is modeled using the semi-empirical stabilized jellium equation near ambient densities, LDA and GGA density-functional predictions at moderate compressions, and Thomas-Fermi-Dirac theory at high compressions. The Johnson ionic model, which smoothly interpolates between Debye-like and ideal-gas behavior, is employed to model contributions from atomic motion, and Thomas-Fermi-Dirac theory is used for contributions from thermal electronic excitations. Predictions for the compressibility, principle and porous shock Hugoniot, thermal expansion, heat capacity, and melt line are compared with experimental data. C1 [Peterson, J. H.; Honnell, K. G.; Greeff, C. W.; Johnson, J. D.; Boettger, J. C.; Crockett, S. D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Peterson, JH (reprint author), Los Alamos Natl Lab, POB 1663,MS F663, Los Alamos, NM 87545 USA. EM kgh@lanl.gov RI Greeff, Carl/N-3267-2013; Peterson, Jeffrey/N-6668-2016; OI Peterson, Jeffrey/0000-0001-9425-4674; Greeff, Carl/0000-0003-0529-0441 NR 34 TC 2 Z9 2 U1 2 U2 20 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686390 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300178 ER PT S AU Plohr, JN AF Plohr, JeeYeon N. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI EQUILIBRIUM CONDITIONS AT A SOLID-SOLID INTERFACE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Equilibrium; Solid-Solid Interface; Phase Transition AB We derive the thermodynamic conditions necessary for two elasto-plastic solid phases to coexist in equilibrium. In doing so, we examine the well-known case of inviscid fluids and note the underlying physical principles so that we apply them to the case of solids. Beyond temperature, velocity, and traction continuity, these conditions require continuity of a generalization of the specific Gibbs free energy. We express this quantity in the Eulerian frame, as well as the Lagrangian frame. We also show that two approaches in deriving the equilibrium conditions, one on the continuum level and the other on the atomistic scale, yield the same results. C1 Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Plohr, JN (reprint author), Los Alamos Natl Lab, Div Theoret, MS B221, Los Alamos, NM 87545 USA. NR 7 TC 0 Z9 0 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686582 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300370 ER PT S AU Preston, DN Brown, GW Skidmore, CB Reardon, BL Parkinson, DA AF Preston, D. N. Brown, G. W. Skidmore, C. B. Reardon, B. L. Parkinson, D. A. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SMALL-SCALE EXPLOSIVES SENSITIVITY SAFTEY TESTING: A DEPARTURE FROM BRUCETON SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE sensitivity testing; Bruceton Up-Down; D-optimal AB In order to safely work with explosives, their sensitivity to external stimuli needs to be characterized. The Bruceton method for evaluating explosives sensitivity results has been used effectively for over six decades. This has included the skid test on the large scale, and the friction and drop weight impact tests on the small scale. The result was a 50% probability of reaction, useful for ranking the comparative responses of various explosives in order to make a practical assessment of handling safety. This paper summarizes the limitations of the Bruceton method and introduces the efficacies of the D-optimal test method. A comparison of the two approaches is provided using results for RDX, HMX, and PETN. For this paper, the Los Alamos Type 12 Drop Weight Impact apparatus is used to generate and compare 50% drop heights (H50), or mean probability of reaction, using the Bruceton and D-optimal methods. The results show that the mean obtained by the D-optimal method is not significantly different from the mean obtained by the Bruceton method, alleviating potential concerns about departing from a historical database. The D-optimal method accomplishes this by using a larger step size between consecutive tests to efficiently converge on the 17% and 83% probability points of the distribution. In the presentation we will also discuss details of our historical Bruceton testing for impact and friction sensitivity and how these tests are currently evolving in our facilities. C1 [Preston, D. N.; Brown, G. W.; Skidmore, C. B.; Reardon, B. L.; Parkinson, D. A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Preston, DN (reprint author), Los Alamos Natl Lab, POB 1663,MS C920, Los Alamos, NM 87545 USA. NR 4 TC 1 Z9 1 U1 1 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686378 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300166 ER PT S AU Prime, MB Chen, SR Adams, CD AF Prime, M. B. Chen, S. R. Adams, C. D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI ADVANCED PLASTICITY MODELS APPLIED TO RECENT SHOCK DATA ON BERYLLIUM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Beryllium; plasticity; shock; hcp; MTS; PTW ID DEFORMATION; BEHAVIOR AB Plate impact experiments were performed on vacuum hot-pressed S-200F Beryllium. This hexagonal close-packed (HCP) metal shows significant plasticity effects. To examine the validity of plasticity models in the shock regime, the experiments were modeled using a Lagrangian hydrocode. Two constitutive strength (plasticity) models, the Preston-Tonks-Wallace (PTW) and Mechanical Threshold Stress (MTS) models, were calibrated using the same set of quasi-static and Hopkinson bar data taken at temperatures from 77K to 873K and strain rates from 0.001/sec to 4300/sec. In spite of being calibrated on the same data, the two models give noticeably different results when compared with the measured wave profiles. The reasons for the differences are explored and discussed. C1 [Prime, M. B.; Chen, S. R.; Adams, C. D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Prime, MB (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Prime, Michael/0000-0002-4098-5620 NR 10 TC 1 Z9 1 U1 0 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686455 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300243 ER PT S AU Rae, PJ Glover, BB Gunderson, JA Perry, WL AF Rae, Philip J. Glover, Brian B. Gunderson, Jake A. Perry, W. Lee BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI FREE-FIELD MICROWAVE INTERFEROMETRY FOR DETONATION FRONT TRACKING AND RUN-TO-DETONATION MEASUREMENTS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Microwave Interferometry; Detonation; Run-To-Detonation ID POROUS-MEDIA; SHOCK-WAVES AB A quadrature interferometer used in a free-field measurement mode has, with the aid of a high directivity horn antenna, been successfully used to measure the detonation front of PBX-9501 within a dielectric can. Using the known length of explosive, a relative dielectric permittivity of 3.84 has been calculated for the 34 GHz frequency used. Using this value, the displacement vs. time of the detonation front can be found and hence the velocity of detonation may be calculated. This technique shows good promise as a method of measuring the run-to-detonation distance in explosives using a totally non-contacting technique. C1 [Rae, Philip J.; Glover, Brian B.; Gunderson, Jake A.; Perry, W. Lee] LANL, Los Alamos, NM 87545 USA. RP Rae, PJ (reprint author), LANL, WX-6,MS J564, Los Alamos, NM 87545 USA. OI Perry, William/0000-0003-1993-122X NR 13 TC 2 Z9 2 U1 1 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686311 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300099 ER PT S AU Ravelo, R An, Q Germann, TC Holian, BL AF Ravelo, Ramon An, Qi Germann, Timothy C. Holian, Brad Lee BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI LARGE-SCALE MOLECULAR DYNAMICS SIMULATIONS OF SHOCK INDUCED PLASTICITY IN TANTALUM SINGLE CRYSTALS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Shock waves; molecular dynamics; metals; bcc; twinning; plasticity ID EMBEDDED-ATOM METHOD; TRANSITION-METALS; BCC METALS; ALLOYS; MODEL AB We report on large-scale non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression in Ta single crystals. The atomic interactions are modeled via a recently developed and optimized embedded-atom method (EAM) potential for Ta, which reproduces the equation of state up to 200 GPa. We examined the elastic-plastic transition and shock wave structure for wave propagation along the low index directions: (100), (110) and (111). Shock waves along (100) and (111) exhibit an elastic precursor followed by a plastic wave for particle velocities below 1.1 km/s for (100) and 1.4 km/s for (111). The nature of the plastic deformation along (110) is dominated by twinning for pressures above 41 GPa. C1 [Ravelo, Ramon] Univ Texas El Paso, Dept Phys, El Paso, TX 79968 USA. [Ravelo, Ramon] Univ Texas El Paso, Mat Res Inst, El Paso, TX 79968 USA. [Ravelo, Ramon; Germann, Timothy C.; Holian, Brad Lee] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [An, Qi] CALTECH, Mat & Process Simulat Ctr, Pasadena, CA 91125 USA. RP Ravelo, R (reprint author), Univ Texas El Paso, Dept Phys, El Paso, TX 79968 USA. RI An, Qi/I-6985-2012; OI Germann, Timothy/0000-0002-6813-238X FU U.S. Department of Energy [DE-AC52-06NA25396] FX Part of this work was supported by the U.S. Department of Energy under contract DE-AC52- 06NA25396. The authors thank James E. Hammerberg, Davis Tonks and Sheng-Nian Luo for useful discussions and valuable comments. NR 14 TC 9 Z9 9 U1 0 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686510 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300298 ER PT S AU Reeves, RV Mukasyan, AS Son, SF AF Reeves, R. V. Mukasyan, A. S. Son, S. F. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MICROSTRUCTURAL EFFECTS ON IGNITION SENSITIVITY IN NI/AL SYSTEMS SUBJECTED TO HIGH STRAIN RATE IMPACTS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE nanocomposites; shear: initiated reaction; NiAl; arrested reactive milling AB The effect of microstructural refinement on the sensitivity of the Ni/Al (1: 1 mol%) system to ignition via high strain rate impacts is investigated. The tested microstructures include compacts of irregularly convoluted lamellar structures with nanometric features created through high-energy ball milling (HEBM) of micron size Ni/Al powders and compacts of nanometric Ni and Al powders. The test materials were subjected to high strain rate impacts through Asay shear experiments powered by a light gas gun. Muzzle velocities up to 1.1 km/s were used. It was found that the nanometric powder exhibited a greater sensitivity to ignition via impact than the HEBM material, despite greater thermal sensitivity of the HEBM. A previously unseen fast reaction mode where the reaction front traveled at the speed of the input stress wave was also observed in the nanometric mixtures at high muzzle energies. This fast mode is considered to be a mechanically induced thermal explosion mode dependent on the magnitude of the traveling stress wave, rather than a self-propagating detonation, since its propagation rate decreases rapidly across the sample. A similar mode is not exhibited by HEBM samples, although local, nonpropagating reaction zones shear bands formed during the impact event are observed. C1 [Reeves, R. V.; Son, S. F.] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. [Mukasyan, A. S.] Univ Notre Dame, Dept Chem & Biomol Engn, Notre Dame, IN 46556 USA. [Reeves, R. V.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Reeves, RV (reprint author), Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. RI Mukasyan, Alexander/K-1784-2013; OI Mukasyan, Alexander/0000-0001-8866-0043; Son, Steven/0000-0001-7498-2922 FU Office of Naval Research [N0014-07-1-0969]; Laura Davidson-Winkleman Fellowship FX This work was funded by the Office of Naval Research under contract number N0014-07-1-0969 with Clifford Bedford as Program Manager. Partial funding was also provided by the Laura Davidson-Winkleman Fellowship. NR 8 TC 1 Z9 1 U1 1 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686335 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300123 ER PT S AU Remington, BA Rudd, RE Barton, NR Cavallo, RM Park, HS Belof, J Comley, AJ Maddox, BR May, MJ Pollaine, SM Prisbrey, ST AF Remington, B. A. Rudd, R. E. Barton, N. R. Cavallo, R. M. Park, Hye-Sook Belof, J. Comley, A. J. Maddox, B. R. May, M. J. Pollaine, S. M. Prisbrey, S. T. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI INTERPRETATION OF LASER-DRIVEN V AND TA RAYLEIGH-TAYLOR STRENGTH EXPERIMENTS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE High pressure material strength; V and Ta plasticity at high pressure; dynamic material properties under high strain rate ID DYNAMICS AB We present theoretical and computational analysis of the deformation regimes accessed by recent Rayleigh-Taylor (RT) material strength experiments in vanadium (V) and tantalum (Ta) done at the Omega laser at high pressures (>1 Mbar) and high strain rates (10(6) - 10(8) sec(-1)). Within the context of the LLNL multiscale models, the V-RT experiment appears to be dominated by deformation in the drag regime, whereas the Ta-RT experiment resides largely within the thermal activation regime. C1 [Remington, B. A.; Rudd, R. E.; Barton, N. R.; Cavallo, R. M.; Park, Hye-Sook; Belof, J.; Maddox, B. R.; May, M. J.; Pollaine, S. M.; Prisbrey, S. T.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Comley, A. J.] AWE Lab, Aldermaston, England. RP Park, HS (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. FU Lawrence Livermore National Security; LLC; (LLNS) [DE-AC52-07NA27344] FX This work was performed under the auspices of the Lawrence Livermore National Security, LLC, (LLNS) under Contract No. DE-AC52- 07NA27344. NR 7 TC 4 Z9 4 U1 1 U2 14 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686537 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300325 ER PT S AU Remo, JL Furnish, MD Lawrence, RJ AF Remo, J. L. Furnish, M. D. Lawrence, R. J. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SOFT X-RAY SHOCK LOADING AND MOMENTUM COUPLING IN METEORITE AND PLANETARY MATERIALS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Pulsed X-rays; impulse generation; momentum transfer; z-pinch; meteorite; NEO AB X-ray momentum coupling coefficients, C-M, were determined by measuring stress waveforms in planetary materials subjected to impulsive radiation loading from the SNL Z-machine. Targets were prepared from iron and stone meteorites, dunite (primarily magnesium rich olivine) in solid and powder forms (similar to 5 - 300 mu m grains), and Si, Al, and Fe. All samples were similar to 1 mm thick and, except for Si, backed by LiF single-crystal windows. The spectra of the incident x-rays included thermal radiation (blackbody 170 - 237 eV) and line emissions from the pinch material (Cu, Ni, Al, or stainless steel). Target fluences of 0.4 - 1.7 kJ/cm(2) at intensities 43 - 260 GW/cm(2) produced front surface plasma pressures of 2.6 - 12.4 GPa. Stress waves driven into the samples were attenuating due to the short similar to 5 ns duration of the drive pulse. C-M was determined using the fact that an attenuating wave impulse is constant, and accounted for the mechanical impedance mismatch between samples and window. Values ranged from 0.8 - 3.1 x 10(-5) s/m. CTH hydrocode modeling of x-ray coupling to porous and fully dense silica corroborated experimental results and extrapolations to other materials. C1 [Remo, J. L.] Harvard Univ, Dept Earth & Planetary Sci, 20 Oxford St, Cambridge, MA 02138 USA. [Furnish, M. D.; Lawrence, R. J.] Sandia Natl Labs, MS 1195, Albuquerque, NM 87185 USA. RP Remo, JL (reprint author), Harvard Univ, Dept Earth & Planetary Sci, 20 Oxford St, Cambridge, MA 02138 USA. FU Sandia National Laboratories [DE-AC04-94AL85000] FX This work was supported by Sandia National Laboratories, a wholly owned subsidiary of Lockheed Martin Corp., for the U.S. DOEs NNSA under contract DE-AC04-94AL85000 NR 6 TC 0 Z9 0 U1 1 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686418 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300206 ER PT S AU Rothman, SD Edwards, RJ Vogler, TJ Furnish, MD AF Rothman, S. D. Edwards, R. J. Vogler, T. J. Furnish, M. D. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI INFERRING THE HIGH-PRESSURE STRENGTH OF COPPER BY MEASUREMENT OF LONGITUDINAL SOUND SPEED IN A SYMMETRIC IMPACT AND RELEASE EXPERIMENT SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Copper; shear modulus; yield strength ID ISENTROPIC COMPRESSION EXPERIMENTS AB Velocity-time histories of free- or windowed-surfaces have been used to calculate wave speeds and hence deduce the shear moduli for materials at high pressure. This is important to high velocity impact phenomena, e. g. shaped-charge jets, long rod penetrators, and other projectile/armour interactions. Historically the shock overtake method has required several experiments with different depths of material to account for the effect of the surface on the arrival time of the release. A characteristics method, previously used for analysis of isentropic compression experiments, has been modified to account for the effect of the surface interactions, thus only one depth of material is required. This analysis has been applied to symmetric copper impacts performed at Sandia National Laboratory's Star Facility. A shear modulus of 200GPa, at a pressure of similar to 180GPa, has been estimated. These results are in broad agreement with previous work by Hayes et al. C1 [Rothman, S. D.; Edwards, R. J.] AWE Aldermaston, Reading RG7 4PR, Berks, England. [Vogler, T. J.; Furnish, M. D.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Rothman, SD (reprint author), AWE Aldermaston, Reading RG7 4PR, Berks, England. NR 10 TC 1 Z9 1 U1 0 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686232 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300020 ER PT S AU Rudd, RE Comley, AJ Hawreliak, J Maddox, BR Park, HS Remington, BA AF Rudd, Robert E. Comley, Andrew J. Hawreliak, James Maddox, Brian R. Park, Hye-Sook Remington, Bruce A. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI THEORY AND SIMULATION OF 1D TO 3D PLASTIC RELAXATION IN TANTALUM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Plasticity; Molecular Dynamics; Shock Wave; Plastic Relaxation ID DEFORMATION; FLOW AB In plane shockwaves the uniaxial strain rate can greatly exceed the rate at which dislocation flow can relax the concomitant shear stress. The result is an overdriven plastic state in which the compression is 1D uniaxial initially and only after a period of time does the lattice relax to a more 3D compressed state due to plastic flow. Here we use an analytic calculation based on a generalization of the Gilman model of flow involving dislocation evolution to predict the phases of plastic relaxation and to derive an analytic estimate of the relaxation time, including a decomposition into incubation and flow times, suitable for comparison with in-situ x-ray diffraction. We use molecular dynamics (MD) to study the threshold for homogeneous nucleation both in shock compression of single crystal Ta < 100 >. We find that shock heating on the Hugoniot substantially lowers the threshold pressure for homogeneous nucleation. C1 [Rudd, Robert E.; Hawreliak, James; Maddox, Brian R.; Park, Hye-Sook; Remington, Bruce A.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Comley, Andrew J.] AWE, Reading RG7 4PR, Berks, England. RP Rudd, RE (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. OI Rudd, Robert/0000-0002-6632-2681 FU LDRD program; Lawrence Livermore National Laboratory (LLNL) [09-SI-010]; supercomputer time from the Computing Grand Challenge program at LLNL; U.S. Dept. of Energy (DOE); LLNL [DE-AC52-07NA27344] FX We acknowledge discussions with N. R. Barton, J. N. Glosli, R. Minich and R. Smith. We thank J. A. Moriarty for the MGPT Ta potential and J. N. Glosli, D. F. Richards, and F. H. Streitz for the ddcMD code. We appreciate support from the LDRD program at Lawrence Livermore National Laboratory (LLNL) under project 09-SI-010 and supercomputer time from the Computing Grand Challenge program at LLNL. This work was performed under the auspices of the U.S. Dept. of Energy (DOE) by LLNL under Contract DE-AC52-07NA27344. NR 18 TC 7 Z9 7 U1 1 U2 16 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686538 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300326 ER PT S AU Gray, GT AF (Rusty) Gray, George T., III BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MATERIAL RESPONSE TO SHOCK/DYNAMIC LOADING: WINDOWS INTO KINETIC AND STRESS-STATE EFFECTS ON DEFECT GENERATION AND DAMAGE EVOLUTION SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock loading; deformation; defect generation; mechanisms; kinetics; dynamic damage; spall ID TANTALUM; DEFORMATION; PRESSURE AB While the field of shock-wave physics has provided significant insights into many of the processes related to wave propagation in materials, the exact operative micromechanisms of defect generation occurring during the shock and thereafter those controlling defect storage and damage evolution remain incompletely understood and poorly modeled. Attainment of a truly predictive capability to enable accurate simulations of dynamic impact, shock, and high-rate loading phenomena applications requires a linked experimental, modeling, and validation research program. In this talk an overview of the microstructural mechanisms affecting the strength of materials at high pressure and strain rates as well as the processes controlling damage evolution during shock loading will be reviewed. The spectrum of physical phenomena and the potential nation-wide experimental facilities poised to study them is discussed. In addition, the limitations and caveats involved in using only velocimetry, single-pass radiography, and/or shock recovery alone to elucidate the 3-D aspects of defect generation, storage, and recovery will be examined in detail. Examples of how both "real-time" and post-mortem experimental approaches are needed to quantify dislocation / defect generation, shock-induced phase transitions, and damage evolution and spallation will be discussed. C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Gray, GT (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 22 TC 1 Z9 1 U1 0 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686214 PG 8 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300002 ER PT S AU Salyer, TR AF Salyer, Terry R. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI THE EFFECTS OF PBX 9502 RATCHET GROWTH ON DETONATION FAILURE AS DETERMINED VIA THE LANL FAILURE CONE TEST SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE detonation; failure; PBX 9502; TATB; ratchet growth; microstructure ID TATB AB The detonation failure cone test (developed at LANL) functions as a sensitive experimental technique capable of discriminating small detonation performance differences due to material microstructural variations. Detonation performance with respect to failure is visibly amplified in the edge velocity trajectory measured along a conically shaped explosive. The failure cone test has been fielded to examine the possible effects of PBX 9502 ratchet growth (material expansion due to thermal cycling) on detonation failure. Performance comparisons are made between charges of equal density, but with different microstructures due to charge preparation technique. Material porosity complexities affect hot spot distribution and thus the reaction zone characteristics of PBX 9502. The results indicate that ratchet growth does indeed affect detonation performance with respect to failure. C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Salyer, TR (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 5 TC 0 Z9 0 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686264 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300052 ER PT S AU Sanchez, NJ Gustavsen, RL Gibson, LL Hooks, DE AF Sanchez, N. J. Gustavsen, R. L. Gibson, L. L. Hooks, D. E. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI GAS GUN EXPERIMENTS TO MEASURE THE SHOCK COMPRESSION BEHAVIOR OF HIGH PERFORMANCE PROPELLANT (HPP) SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Hugoniot; Shock Initiation; EOS; Ammonium Perchlorate; Propellant AB Gas-gun driven plate impact experiments were performed on High Performance Propellant (HPP) to measure the shock compression behavior and Hugoniot. HPP is a proprietary blend of ammonium-perchlorate (AP), aluminum, and plastic binder. A small amount of FeO2 gives the propellant a rust color. The primary diagnostic was embedded magnetic particle velocity gauges. The Hugoniot was determined by performing multiple experiments using different impactors and a range of impact velocities. Impact stresses ranged from 0.3 GPa to 15 GPa. Even at the highest stress no reaction was observed; none was expected. At low stress HPP exhibits viscoelastic behavior with rounded wave profiles. Hugoniot data can be described using a model based on a Murnaghan isotherm with a small amount of porosity. C1 [Sanchez, N. J.; Gustavsen, R. L.; Gibson, L. L.; Hooks, D. E.] Los Alamos Natl Lab, Shock & Detonat Phys WX 9, Los Alamos, NM 87545 USA. RP Sanchez, NJ (reprint author), Los Alamos Natl Lab, Shock & Detonat Phys WX 9, POB 1663, Los Alamos, NM 87545 USA. OI Gustavsen, Richard/0000-0002-2281-2742 NR 7 TC 0 Z9 0 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686345 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300133 ER PT S AU Schumacher, SC AF Schumacher, Shane C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI COMPOSITE LAYERING TECHNIQUE FOR USE IN A EULERIAN SHOCK PHYSICS CODE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Composite; shock physics ID GEOMETRIC-PROPERTIES; ARBITRARY POLYHEDRA AB The high strength and low density characteristics of fiber reinforced composite materials have made them applicable to a large variety of applications. As these applications grow, their performance in high strain rate shock environments has increased. The modeling and simulation of such materials is difficult due to their anisotropic behavior and complex internal geometries. Fiber reinforced composite materials consist of a collection of layers that create a laminate. Each layer is typically transverse isotropic or orthotropic consisting of a fiber and matrix material. One approach is to explicitly model each layer, while accurate, this is often not feasible for full system calculations as the laminate layer count increases in size. Additionally, modeling each layer given the finite thickness proves to be a challenging process and typically a smearing approach is used to represent the laminate response removing the identity and material response of each layer. The creation of a layering capability is a good compromise between the inaccuracy of smearing and the computational cost of explicitly modeling each layer. The layering is done using a sub-grid technique in an individual grid cell. The grid cell is partitioned based on layer location in the laminate and the material deformation. The volume occupied by the given layer is computed and the layer calculates a material response based on the cell strain field. The resulting material stress and state variables are volume weighted with the remaining layers in the given grid cell yielding a cell response. The result is a technique that requires less computation time than modeling each layer while increasing the accuracy over smeared approximations. C1 Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Schumacher, SC (reprint author), Sandia Natl Labs, POB 5800,MS 0836, Albuquerque, NM 87185 USA. RI jingjing, cai/M-2687-2013 NR 2 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686249 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300037 ER PT S AU Souers, PC Lauderbach, L Moua, K Garza, R AF Souers, P. C. Lauderbach, L. Moua, K. Garza, R. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI SIZE EFFECT AND CYLINDER TEST ON SEVERAL COMMERCIAL EXPLOSIVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Size effect; diameter effect; detonation velocity; detonation energy; Cylinder test AB Some size (diameter) effect and the Cylinder test results for Kinepak (ammonium nitrate/nitromethane), Semtex 1, Semtex H and urea nitrate are presented. Cylinder test data appears normal despite faster sound speeds in the copper wall. Most explosives come to steady state in the Cylinder test as expected, but Kinepak shows a steadily increasing wall velocity with distance down the cylinder. Some data on powder densities as a function of loading procedure are also given. C1 [Souers, P. C.; Lauderbach, L.; Moua, K.; Garza, R.] Lawrence Livermore Natl Lab, Energet Mat Ctr, Livermore, CA 94550 USA. RP Souers, PC (reprint author), Lawrence Livermore Natl Lab, Energet Mat Ctr, Livermore, CA 94550 USA. NR 5 TC 0 Z9 0 U1 0 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686289 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300077 ER PT S AU Springer, HK Glascoe, EA Reaugh, JE Kercher, JR Maienschein, JL AF Springer, H. K. Glascoe, E. A. Reaugh, J. E. Kercher, J. R. Maienschein, J. L. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MESOSCALE MODELING OF DEFLAGRATION-INDUCED DECONSOLIDATION IN POLYMER-BONDED EXPLOSIVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Deflagration-induced damage; deconsolidation; convective burning; mesoscale; ALE3D ID HMX AB Initially undamaged polymer-bonded explosives can transition from conductive burning to more violent convective burning via rapid deconsolidation at higher pressures. The pressure-dependent infiltration of cracks and pores, i.e., damage, by product gases at the burn-front is a key step in the transition to convective burning. However, the relative influence of pre-existing damage and the evolution of deflagration-induced damage during the transition to convective burning is not well understood. The objective of this study is to investigate the role of microstructure and initial pressurization on deconsolidation. We performed simulations using the multi-physics hydrocode, ALE3D. HMX-Viton A served as our model explosive. A Prout-Tompkins chemical kinetic model, Vielle's Law pressure-dependent burning, Gruneisen equation-of-state, and simplified strength model were used for the HMX. The propensity for deconsolidation increased with increasing defect size and decreasing initial pressurization, as measured by the increase in burning surface area. These studies are important because they enable the development of continuum-scale damage models and the design of inherently safer explosives. C1 [Springer, H. K.; Glascoe, E. A.; Reaugh, J. E.; Kercher, J. R.; Maienschein, J. L.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Springer, HK (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. NR 20 TC 2 Z9 2 U1 0 U2 15 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686376 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300164 ER PT S AU Stewart, DS Fried, LE Szuck, M AF Stewart, D. Scott Fried, Laurence E. Szuck, Matthew BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI DETONATION THEORY FOR CONDENSED PHASE EXPLOSIVES WITH ANISOTROPIC PROPERTIES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Ultra-fast detonation; anisotropic; crystals AB Detonation theory for condensed phase explosives with anisotropic properties is relevant to energetic materials that are crystals in their unreacted state and have anisotropic material properties due to their underlying molecular structure. For example, crystalline, molecular explosives like PETN and azides, depending on which crystal face is shocked, initiate detonation at different shock pressures. We discuss our recent efforts to construct a theory of sustained detonation that has strong directionally dependent effects and properties. We propose a continuum, phase-field theory that is capable of describing the transition from anisotropic unreacted solid to reacted condensed products. The material behavior is allowed to include anisotropic elasticity, heat conduction and reaction. C1 [Stewart, D. Scott; Szuck, Matthew] Univ Illinois, Mech Sci Engn, Urbana, IL 61801 USA. [Fried, Laurence E.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Stewart, DS (reprint author), Univ Illinois, Mech Sci Engn, Urbana, IL 61801 USA. RI Fried, Laurence/L-8714-2014 OI Fried, Laurence/0000-0002-9437-7700 FU LLNL; DOE-LLNL [B586089]; DTRA [HDTRA1-10-1-0020] FX DSS and MS were supported LLNL, DOE-LLNL B586089. LEF was supported by LLNL. DSS was also supported by DTRA HDTRA1-10-1-0020. NR 6 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686269 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300057 ER PT S AU Swift, DC Hawreliak, JA Braun, D Kritcher, A Glenzer, S Collins, G Rothman, SD Chapman, D Rose, S AF Swift, Damian C. Hawreliak, James A. Braun, David Kritcher, Andrea Glenzer, Siegfried Collins, Gilbert Rothman, Stephen D. Chapman, David Rose, Steven BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI GIGABAR MATERIAL PROPERTIES EXPERIMENTS ON NIF AND OMEGA SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock; equation of state; laser ID RAY THOMSON SCATTERING; MATTER AB The unprecedented laser capabilities of the National Ignition Facility (NIF) make it possible for the first time to countenance laboratory-scale experiments in which gigabar pressures can be applied to a reasonable volume of material, and sustained long enough for percent level equation of state measurements to be made. We describe the design for planned experiments at the NIF, using a hohlraum drive to induce a spherically-converging shock in samples of different materials. Convergence effects increase the shock pressure to several gigabars over a radius of over 100 microns. The shock speed and compression will be measured radiographically over a range of pressures using an x-ray streak camera. In some cases, we will use doped layers to allow a radiographic measurement of particle velocity. C1 [Swift, Damian C.] Lawrence Livermore Natl Lab, PLS CMMD, 7000 East Ave, Livermore, CA 94551 USA. [Hawreliak, James A.; Braun, David; Kritcher, Andrea; Glenzer, Siegfried; Collins, Gilbert] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Rothman, Stephen D.; Chapman, David] Atom Weap Estab, Reading RG7 4PR, Berks, England. [Rose, Steven] Imperial Coll, Dept Phys, London SW7 2AZ, England. RP Swift, DC (reprint author), Lawrence Livermore Natl Lab, PLS CMMD, 7000 East Ave, Livermore, CA 94551 USA. FU U.S. Department of Energy [DE-AC52-07NA27344] FX We would like to thank Dr Damien Hicks (Lawrence Livermore National Laboratory) for advice on radiography of hohlraum-driven samples. This work was performed under the auspices of the U.S. Department of Energy under contract #DE-AC52-07NA27344. NR 13 TC 5 Z9 5 U1 0 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686321 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300109 ER PT S AU Swift, DC Yuan, VW Kraus, RG McNaney, JM Higginson, DP MacKinnon, A Beg, F Lancaster, K Nakamura, H AF Swift, Damian C. Yuan, Vincent W. Kraus, Richard G. McNaney, James M. Higginson, Drew P. MacKinnon, Andrew Beg, Farhat Lancaster, Kate Nakamura, Hiroyuki BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI NEUTRON RESONANCE SPECTROMETRY FOR TEMPERATURE MEASUREMENT DURING DYNAMIC LOADING SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE shock physics; temperature measurement; neutron resonance spectroscopy ID SHOCK COMPRESSION AB Neutron resonance spectrometry (NRS) has been used to measure the temperature inside a metal during shock loading. The initial experiments on Mo at the LANSCE accelerator gave higher than expected temperatures. We have reconciled the temperatures with the known properties of Mo by considering strength and curvature of the shock, demonstrating that the NRS measurement worked as intended. We have developed improved designs for the explosively-driven projectiles and NRS configurations used at LANSCE: these should give much flatter shocks with less explosive, allowing NRS to be used for a wider range of studies. Pulsed neutrons can also be produced by nuclear reaction of laser-accelerated ions. We are investigating the use of high energy short pulse lasers such as TITAN to produce neutron pulses orders of magnitude higher intensity than at LANSCE. Such pulses could be used to make NRS temperature measurements on samples shock or ramp-loaded by nanosecond laser ablation to kb-Mb pressures, enabling a huge range of interesting physics to be explored. C1 [Swift, Damian C.; McNaney, James M.; Higginson, Drew P.; MacKinnon, Andrew] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. [Yuan, Vincent W.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Kraus, Richard G.] Harvard Univ, Dept Earth & Planetary Sci, Cambridge, MA 02138 USA. [Beg, Farhat] Univ Calif San Diego, La Jolla, CA 92093 USA. [Lancaster, Kate] Rutherford Appleton Lab, Harwell OX110QX, Berks, England. [Nakamura, Hiroyuki] Osaka Univ, Toyonaka, Osaka 5608531, Japan. RP Swift, DC (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. RI McNaney, James/F-5258-2013; MacKinnon, Andrew/P-7239-2014; Higginson, Drew/G-5942-2016 OI MacKinnon, Andrew/0000-0002-4380-2906; Higginson, Drew/0000-0002-7699-3788 FU U.S. Department of Energy [DEAC52-07NA27344] FX We would like to acknowledge the contributions of those involved in the original NRS and pyrometry experiments, in particular Charles Ragan, David Bowman, Charles Forest, Achim Seifter, and David Funk. This work was performed under the auspices of the U.S. Department of Energy under contract # DEAC52-07NA27344. NR 17 TC 0 Z9 0 U1 5 U2 12 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686297 PG 6 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300085 ER PT S AU Tang, Y Bringa, EM Remington, BA Meyers, MA AF Tang, Y. Bringa, E. M. Remington, B. A. Meyers, M. A. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI GROWTH AND COLLAPSE OF NANOVOIDS IN TANTALUM MONOCRYSTALS LOADED AT HIGH STRAIN RATE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Void growth; dislocation loop; ductile failure; molecular dynamics ID MOLECULAR-DYNAMICS; VOID GROWTH; FCC METALS; BCC AB Shock-induced spall in ductile metals is known to occur by the sequence of nucleation, growth and coalescence of voids, even in high purity monocrystals. However, the atomistic mechanisms involved are still not completely understood. The growth and collapse of nanoscale voids in tantalum are investigated under different stress states and strain rates by molecular dynamics (MD) simulations. Three principal mechanisms of deformation are identified and quantitatively evaluated: shear loop emission, prismatic loop formation, and twinning. Dislocation shear loops expand as expected from a crystallographic analysis, and their extremities remain attached to the void surface in tension (if there is no dislocation reaction or cross slip), but can detach in compression and form prismatic loops due to cross slip and reactions. Prismatic loops that detach from the void are also formed by reaction of multiple shear loops sharing the same < 111 > slip direction during hydrostatic loading. Nanotwins form preferably upon both uniaxial and hydrostatic tensile stress. The void-size effect on plasticity is studied via MD simulations and is modeled based on the shear loop emission mechanism. The stresses required for generation of a free surface step, dislocation and bow are calculated by continuum dislocation theory. The predictions agree well with MD simulation results. C1 [Tang, Y.; Meyers, M. A.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Bringa, E. M.] UN Cuyo, Conicet & ICB, Mendoza, Argentina. [Remington, B. A.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Tang, Y (reprint author), Univ Calif San Diego, La Jolla, CA 92093 USA. RI Tang, Yizhe/A-2603-2014; Meyers, Marc/A-2970-2016 OI Tang, Yizhe/0000-0002-2744-3819; Meyers, Marc/0000-0003-1698-5396 FU University of California Research Laboratory Program FX Funding was provided by the University of California Research Laboratory Program. E.M.B. thanks computer time at the SUMO cluster at the Centro Atomico Bariloche, at the TWISTER cluster at the Instituto Tecnologico Universitario in Mendoza. NR 14 TC 0 Z9 0 U1 2 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686508 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300296 ER PT S AU Tappan, AS Knepper, R Wixom, RR Marquez, MP Ball, JP Miller, JC AF Tappan, Alexander S. Knepper, Robert Wixom, Ryan R. Marquez, Michael P. Ball, J. Patrick Miller, Jill C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI CRITICAL DETONATION THICKNESS IN VAPOR-DEPOSITED PENTAERYTHRITOL TETRANITRATE (PETN) FILMS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Microenergetics; microdetonics; critical diameter; critical thickness ID HIGH EXPLOSIVES AB The use of physical vapor deposition is an attractive technique to produce microenergetic samples to study sub-millimeter explosive behavior. Films of the high explosive PETN (pentaerythritol tetranitrate) were deposited through vacuum thermal sublimation. Deposition conditions were varied to understand the effect of substrate cooling capacity and substrate temperature during deposition. PETN films were characterized with surface profilometry and scanning electron microscopy. Detonation velocity versus PETN film thickness was analyzed using a variation of the standard form for analysis of the diameter effect. Results were compared with previous work conducted on PETN films deposited with lower substrate cooling capacity. Seemingly subtle variations in PETN deposition conditions led to differences in detonation behaviors such as critical thickness for detonation, detonation velocity at "infinite" thickness, and the shape of the critical thickness curves. C1 [Tappan, Alexander S.; Knepper, Robert; Wixom, Ryan R.; Marquez, Michael P.; Ball, J. Patrick; Miller, Jill C.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Tappan, AS (reprint author), Sandia Natl Labs, POB 5800 MS1454, Albuquerque, NM 87185 USA. NR 5 TC 2 Z9 2 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686369 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300157 ER PT S AU Tappan, BC Manner, VW Lloyd, JM Pemberton, SJ AF Tappan, B. C. Manner, V. W. Lloyd, J. M. Pemberton, S. J. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI FAST REACTIONS OF ALUMINUM AND EXPLOSIVE DECOMPOSITION PRODUCTS IN A POST-DETONATION ENVIRONMENT SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Aluminum; Gurney Energy; enhanced blast; non-ideal explosives AB In order to determine the reaction behavior of Al in RDX or HMX/cast-cured binder formulations shortly after the passage of the detonation, a series of cylinder tests was performed on formulations comprising of varying binder systems and either 3.5 mu m spherical Al or LiF (an inert salt with a similar molecular weight and density to Al). In these studies, both detonation velocity and cylinder expansion velocity are measured in order to determine exactly how and when Al contributes to the explosive event, particularly in the presence of oxidizing/energetic binders. The U. S. Army Research, Development and Engineering Laboratory at Picatinny have recently coined the term "combined effects" explosives for materials such as these; as they demonstrate both high metal pushing capability and high blast ability. This study is aimed at developing a fundamental understanding of the reaction of Al with explosives decomposition products, where both the detonation and early post-detonation environment are analyzed. Reaction rates of Al metal are investigated via comparison of predicted performance based on thermoequilibrium calculations. The detonation velocities, wall velocities, and parameters at the CJ plane are some of the parameters that will be discussed. C1 [Tappan, B. C.; Manner, V. W.; Lloyd, J. M.; Pemberton, S. J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Tappan, BC (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 6 TC 0 Z9 0 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686271 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300059 ER PT S AU Tarver, CM AF Tarver, Craig M. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI EFFECT OF ELECTRIC FIELDS ON THE REACTION RATES IN SHOCK INITIATING AND DETONATING SOLID EXPLOSIVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Detonation; shock initiation; electric field effects ID CONDUCTIVITY; MOLECULES; WAVES AB The presence of a strong electric field has been demonstrated to effect the shock initiation and detonation wave propagation of solid high explosives. Several mechanisms have been proposed to explain the observed increased shock sensitivity, increased detonation velocity, and decreased failure diameter of certain explosives. The most likely chemical mechanism is postulated to be the excitation of some of the explosive molecules and/or intermediate reaction products to higher energy electronic states, which rapidly transition nonradiatively to the ground electronic state with excited vibrational states. This vibrational excitation increases the reaction rates of the explosive decomposition chain reactions. The resulting shorter duration reaction zone causes faster shock to detonation transition, decreased failure thickness, and increased detonation velocity for a specific charge diameter. C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Tarver, CM (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. NR 21 TC 3 Z9 3 U1 2 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686260 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300048 ER PT S AU Tasker, DG Mielke, CH Rodriguez, G Rickel, DG AF Tasker, D. G. Mielke, C. H. Rodriguez, G. Rickel, D. G. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI A SIMPLE MACHINE FOR ISENTROPIC COMPRESSION EXPERIMENTS (ICE) SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE ICE; isentropic compression; capacitor bank; portable; SPICE AB A single-turn magnet pulsed power system, at the Los Alamos National Laboratory (LANL) National High Magnetic Field Laboratory (NHMFL), was originally designed to measure actinide samples in extremes of high magnetic field (to 300 Tesla) [1, 2]. A simple modification to the system has converted it to a fast turnaround, inexpensive, magnetic system for Isentropic Compression Experiments (ICE). For the design and predictions of performance of the NHMFL-ICE experiment a circuit code simulation was chosen to model all aspects of the experiment, electrical and physical. This paper describes the potential performance of the system, recent experiments, and plans for a portable system. The 2.2 mu s rise time of the system allows sample thicknesses up to similar to 5 mm. With the present design the maximum stresses are similar to 50GPa (0.5 Mbar) at the maximum bank voltage of 60 kV. C1 [Tasker, D. G.; Mielke, C. H.; Rodriguez, G.; Rickel, D. G.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Tasker, DG (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RI Rodriguez, George/G-7571-2012 OI Rodriguez, George/0000-0002-6044-9462 NR 15 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686322 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300110 ER PT S AU Terrones, G Burkett, MW Morris, C AF Terrones, Guillermo Burkett, Michael W. Morris, Christopher BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI BURN FRONT AND REFLECTED SHOCK WAVE VISUALIZATION IN AN INERTIALLY CONFINED DETONATION OF HIGH EXPLOSIVE SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Detonation; proton radiography; burn front; reflected shocks; PAGOSA AB Proton radiography was used to investigate the spatiotemporal evolution of the burn front and associated reflected shocks on a PBX-9502 charge confined between an outer cylindrical steel liner and an inner elliptical tin liner. The charge was initiated with a PBX-9501 booster and a line wave generator at 30 degrees from the major axis of the ellipse. This configuration provides a large region where the high explosive (HE) is not within the line of sight of the detonation line and thus offers a suitable experimental platform to test various burn models and EOS formulations. In addition, the off-axis initiation allows for the burn fronts to travel around the charge through different confining paths. Simulations with the hydrocode PAGOSA were performed to assess the accuracy of several HE burn methodologies. C1 [Terrones, Guillermo; Burkett, Michael W.] Los Alamos Natl Lab, X Theoret Design, POB 1663, Los Alamos, NM 87545 USA. [Morris, Christopher] Los Alamos Natl Lab, Dept Phys, POB 1663, Los Alamos, NM 87545 USA. RP Terrones, G (reprint author), Los Alamos Natl Lab, X Theoret Design, POB 1663, Los Alamos, NM 87545 USA. OI Terrones, Guillermo/0000-0001-8245-5022; Morris, Christopher/0000-0003-2141-0255 FU U.S. Department of Energy [DE-AC52-06NA25396] FX The authors thank the support of the Proton Radiography team. 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 No. DE-AC52-06NA25396. NR 3 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686263 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300051 ER PT S AU Thompson, AP Lane, JMD Desjarlais, MP AF Thompson, Aidan P. Lane, J. Matthew D. Desjarlais, Michael P. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MOLECULAR DYNAMICS SIMULATION OF DYNAMIC RESPONSE OF BERYLLIUM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Molecular dynamics; MEAM; thermodynamic and mechanical properties AB The response of beryllium to dynamic loading has been extensively studied, both experimentally and theoretically, due to its importance in several technological areas. We use a MEAM empirical potential to examine the melt transition. MD simulations of equilibrated two-phase systems were used to calculate the HCP melting curve up to 300 GPa. This was found to agree well with previous ab initio calculations. The Hugoniostat method was used to examine dynamic compression along the two principal orientations of the HCP crystal. In both directions, the melting transition occurred at 230 GPa and 5000 K, consistent with the equilibrium melting curve. Direct NEMD simulations of uniaxial compression show a transition to an amorphous material at shocked states that lie below the equilibrium melt curve. C1 [Thompson, Aidan P.; Lane, J. Matthew D.; Desjarlais, Michael P.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Thompson, AP (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 9 TC 2 Z9 2 U1 3 U2 11 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686522 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300310 ER PT S AU Thompson, DG DeLuca, R Brown, GW Sandstrom, MM Hagelberg, SI Giambra, AM Hill, LG AF Thompson, D. G. DeLuca, R. Brown, G. W. Sandstrom, M. M. Hagelberg, S. I. Giambra, A. M. Hill, L. G. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI RATCHET GROWTH EXPERIMENTS ON TATB AND PBX 9502 SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE TATB; ratchet growth; IHE; PBX 9502 AB TATB (triaminotrinitrobenzene) crystals are graphitic in structure. In compacted form, with or without binder, TATB undergoes irreversible volume changes upon thermal cycling. This "ratchet growth" (RG) can change geometry and reduce density by several percent, however, the mechanism responsible remains unknown. We have conducted independent studies to shed light on the nature of RG characteristics. Using thermal mechanical analysis and dilatometry, strain values are measured in real time as temperature cycling protocols are varied. Initial work on PBX 9502 (95 weight% TATB) has led to new studies on dry-pressed TATB cylinders, thus eliminating binder contributions to the thermal response. Our results clearly show that the magnitude of RG over two different temperature ranges depends on the thermal history of the specimen. In addition, we have shown that for dry-pressed TATB, the RG magnitude over a given temperature range may depend on the temperature at which the specimen was compacted from molding powder. A pressing temperature of 130 degrees C led to specimens with significantly lower RG growth magnitude than specimens pressed at 30 or 80 degrees C. These data and their insights are being used to inform RG models. LA-UR 11-04058. C1 [Thompson, D. G.; DeLuca, R.; Brown, G. W.; Sandstrom, M. M.; Hagelberg, S. I.; Giambra, A. M.; Hill, L. G.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Thompson, DG (reprint author), Los Alamos Natl Lab, WX 7,MS C920,POB 1663, Los Alamos, NM 87545 USA. NR 3 TC 0 Z9 0 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686386 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300174 ER PT S AU Thompson, DG DeLuca, R Wright, WJ AF Thompson, D. G. DeLuca, R. Wright, W. J. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI TIME-TEMPERATURE SUPERPOSITION APPLIED TO PBX MECHANICAL PROPERTIES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE PBX; PBXN; mechanical properties; time-temperature analysis AB The use of plastic-bonded explosives (PBXs) in weapon applications requires that they possess and maintain a level of structural/mechanical integrity. Uniaxial tension and compression experiments are typically used to characterize the mechanical response of materials over a wide range of temperatures and strain rates, providing the basis for predictive modeling in more complex geometries. After many years of data collection on a variety of PBX formulations, we have here applied the principles of time-temperature superposition to a mechanical properties database which includes PBX 9501, PBX 9502, PBXN-110, PBXN-9, and HPP (propellant). Consistencies are demonstrated between the results of quasi-static tension and compression, dynamic Split-Hopkinson Pressure Bar (SHPB) compression, and cantilever Dynamic Mechanical Analysis (DMA). Time-temperature relationships of maximum stress and corresponding strain values are analyzed, in addition to the more conventional analysis of modulus. The extensive analysis shows adherence to the principles of time-temperature superposition and correlations of mechanical response to binder glass-transition temperature (T-g) and specimen density. Direct ties exist between the time-temperature analysis and the underlying basis of a useful existing PBX mechanical model (ViscoSCRAM). Results give confidence that, with some limitations, mechanical response can be predicted at conditions not explicitly measured. C1 [Thompson, D. G.; DeLuca, R.; Wright, W. J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Thompson, DG (reprint author), Los Alamos Natl Lab, WX 7, Los Alamos, NM 87545 USA. NR 8 TC 0 Z9 0 U1 0 U2 12 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686364 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300152 ER PT S AU Tonks, DL Bronkhorst, CA Bingert, JF AF Tonks, D. L. Bronkhorst, C. A. Bingert, J. F. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI A COMPARISON OF CALCULATED DAMAGE FROM SQUARE WAVES AND TRIANGULAR WAVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Spallation; Ductile Damage; Square wave loading; Triangular wave loading AB Damage in plate impacts of 50 kbar and 30 kbar Cu, has been simulated with the traditional square wave loading profile of plate impacts and a triangular loading profile to study the time dependence of the damage evolution. At 30 kbar loading the square wave loading produces complete fracture while the triangular wave loading does not, similar to experiments by Koller et al. [1]. The calculated stress and strain loading histories are compared to provide insight for this result. The damage process in the triangular loading simply stops before fracture due to lack of kinetic energy. C1 [Tonks, D. L.; Bronkhorst, C. A.; Bingert, J. F.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Tonks, DL (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RI Bronkhorst, Curt/B-4280-2011 OI Bronkhorst, Curt/0000-0002-2709-1964 NR 3 TC 1 Z9 1 U1 0 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686457 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300245 ER PT S AU Trujillo, CP Martinez, DT Burkett, MW Escobedo, JP Cerreta, EK Gray, GT AF Trujillo, C. P. Martinez, D. T. Burkett, M. W. Escobedo, J. P. Cerreta, E. K. Gray, G. T., III BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI A NOVEL USE OF PDV FOR AN INTEGRATED SMALL SCALE TEST PLATFORM SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE PDV; Damage; Deformation. Zirconium ID TENSILE-EXTRUSION RESPONSE; MECHANICAL-BEHAVIOR; ZIRCONIUM; DEFORMATION; TANTALUM; TEXTURE AB To examine the high strain and high strain rate response of structural metals, a dynamic extrusion technique has been developed at Los Alamos National Laboratory. In this study, several structural metals (copper, tantalum, and most recently zirconium) have been accelerated up to velocities of 600 m/s and extruded through a high strength steel die. A novel use of Photonic Doppler Velocimetry (PDV) has been employed to track the time and distance of the evolved deformation through the die. This integrated small-scale experiment is used to study and provide in-situ data, assisting in the modeling and understanding the dynamic response of materials. Time and distance data as well as the influence of crystallography and texture on the dynamic extrusion response of high purity zirconium will be presented. C1 [Trujillo, C. P.; Martinez, D. T.; Burkett, M. W.; Escobedo, J. P.; Cerreta, E. K.; Gray, G. T., III] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Trujillo, CP (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RI Escobedo, Juan/J-9077-2012; OI Escobedo-Diaz, Juan/0000-0003-2413-7119 NR 8 TC 1 Z9 1 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686304 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300092 ER PT S AU Vitello, PA Fried, LE Howard, WM Levesque, G Souers, PC AF Vitello, P. A. Fried, L. E. Howard, W. M. Levesque, G. Souers, P. C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI CHEMISTRY RESOLVED KINETIC FLOW MODELING OF TATB BASED EXPLOSIVES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Detonation modeling; reactive flow AB Detonation waves in insensitive, TATB-based explosives are believed to have multiple time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. We term our model chemistry resolved kinetic flow, since CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. We present here two variants of our new rate model and comparison with hot, ambient, and cold experimental data for PBX 9502. C1 [Vitello, P. A.; Fried, L. E.; Howard, W. M.; Levesque, G.; Souers, P. C.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Vitello, PA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RI Fried, Laurence/L-8714-2014 OI Fried, Laurence/0000-0002-9437-7700 NR 7 TC 0 Z9 0 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686328 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300116 ER PT S AU Wagner, JL Beresh, SJ Kearney, SP Trott, WM Castaneda, JN Pruett, BO Baer, MR AF Wagner, J. L. Beresh, S. J. Kearney, S. P. Trott, W. M. Castaneda, J. N. Pruett, B. O. Baer, M. R. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI INTERACTION OF A PLANAR SHOCK WITH A DENSE FIELD OF PARTICLES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE particle dispersal; shock tube; reflected shock; debris cloud; experimental techniques AB A novel multiphase shock tube has recently been developed to study particle dynamics in gas-solid flows having particle volume fractions that reside between the dilute and granular regimes. The particle field is generated by a gravity-fed method that results in a spanwise curtain of 100-micron spherical particles producing a volume fraction of about 19 percent. Interactions with incident shock Mach numbers of 1.66, 1.92, and 2.02 are reported. High-speed schlieren imaging simultaneous with fast-response wall pressure measurements are used to reveal the complex wave structure associated with the interaction. After the impingement of the incident shock, transmitted and reflected shocks are observed, which lead to differences in particle drag forces across the streamwise dimension of the curtain. Shortly thereafter, the particle field begins to propagate downstream and disperse. The trajectories of the spread between the upstream and downstream edges of the particle field at different Mach numbers are shown to be similar when normalized by the velocity of the flow induced by the incident shock. C1 [Wagner, J. L.; Beresh, S. J.; Kearney, S. P.; Trott, W. M.; Castaneda, J. N.; Pruett, B. O.; Baer, M. R.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Wagner, JL (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 5 TC 0 Z9 0 U1 3 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686604 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300392 ER PT S AU White, BW Springer, HK Jordan, JL Spowart, JE Thadhani, NN AF White, Bradley W. Springer, H. Keo Jordan, Jennifer L. Spowart, Jonathan E. Thadhani, Naresh N. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI MESOSCALE SIMULATIONS OF PARTICLE REINFORCED EPOXY-BASED COMPOSITES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Particulate Composites; Shock; Mesoscale Simulations AB Polymer matrix composites reinforced with metal powders have complex microstructures that vary greatly from differences in particle size, morphology, loading fractions, etc. The effects of the underlying microstructure on the mechanical and wave propagation behavior of these composites during dynamic loading conditions are not well understood. To better understand these effects, epoxy (Epon826/DEA) reinforced with different particle sizes of Al and loading fractions of Al and Ni were prepared by casting. Microstructures from the composites were then used in 2D plane strain mesoscale simulations. The effect of varying velocity loading conditions on the wave velocity was then examined to determine the Us-Up and particle deformation response as a function of composite configuration. C1 [White, Bradley W.; Thadhani, Naresh N.] Georgia Tech, Sch Mat Sci & Engn, 771 Ferst Dr NW, Atlanta, GA 30332 USA. [Springer, H. Keo] Lawrence Livermore Natl Lab, POB 5508, Livermore, CA 94550 USA. [Jordan, Jennifer L.] AFRL RWME, Eglin AFB, FL 32542 USA. [Spowart, Jonathan E.] AFRL RXBC, Wright Patterson AFB, OH 45433 USA. RP White, BW (reprint author), Georgia Tech, Sch Mat Sci & Engn, 771 Ferst Dr NW, Atlanta, GA 30332 USA. FU U.S. Air Force Research Labs; Eglin AFB [F08630-03-C-0001] FX Funding was provided by the U.S. Air Force Research Labs, Eglin AFB under contract F08630-03-C-0001. NR 6 TC 0 Z9 0 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686248 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300036 ER PT S AU Zhang, RF Wang, J Liu, XY Beyerlein, IJ Germann, TC AF Zhang, R. F. Wang, J. Liu, X. Y. Beyerlein, I. J. Germann, T. C. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS OF SHOCK WAVE PROPAGATION IN NANOLAYERED CU/NB NANOCOMPOSITES SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE Molecular dynamics; Cu/Nb; nanocomposite; dislocation; interface ID ATOMISTIC SIMULATIONS; COPPER; COMPRESSION; CRYSTALS; STRENGTH AB Employing nonequilibrium molecular dynamics simulations, we characterize the defect substructures induced in nanolayered Cu/Nb composites by shock compression, and their manifestation on macroscopic observables such as pressure, shear stress and temperature. We find that Cu lattice dislocations are initially nucleated at the Cu/Nb heterophase interface, and subsequently transmit into the neighboring Nb crystal. The nucleation of dislocations at interfaces may be partly attributed to the shear stress gradient across interfaces; although there is a good impedance match between Cu and Nb at the shock strengths we are considering, the interfaces introduce a periodic variation in the pressure and shear stress profiles, even during elastic loading. The resulting dislocation activity (nucleation and transmission) subsequently leads to local heating at those interfaces. These findings imply that by atomic design of interface structure and spacing, one might control the thermomechanical response of nanocomposites under extreme mechanical loadings. C1 [Zhang, R. F.; Wang, J.; Liu, X. Y.; Beyerlein, I. J.; Germann, T. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Zhang, RF (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RI Beyerlein, Irene/A-4676-2011; Wang, Jian/F-2669-2012; OI Wang, Jian/0000-0001-5130-300X; Germann, Timothy/0000-0002-6813-238X NR 19 TC 1 Z9 1 U1 0 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686507 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300295 ER PT S AU Zucker, JM Tappan, BC Manner, VW Novak, AM AF Zucker, J. M. Tappan, B. C. Manner, V. W. Novak, A. M. BE Elert, ML Buttler, WT Borg, JP Jordan, JL Vogler, TJ TI COOKOFF OF NON-TRADITIONAL DETONATORS SO SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2 SE AIP Conference Proceedings LA English DT Proceedings Paper CT 7th Biennial Conference of the American-Physical-Society-Topical-Group on Shock Compression of Condensed Matter CY JUN 26-JUL 01, 2011 CL Chicago, IL SP Amer Phys Soc (APS), Top Grp, Los Alamos Natl Lab, Lawrence Livermore Natl Lab, Sandia Natl Labs DE TATP; HMTD; Homemade Explosives; Cookoff; Detonators ID DECOMPOSITION; TATP; HMTD AB Significant work has gone into understanding the cookoff behavior of a variety of explosives, primarily for safety and surety reasons. However, current times require similar knowledge on a new suite of explosives that are readily attainable or made, and are easily initiated without expensive firesets or controlled materials. Homemade explosives (HMEs) are simple to synthesize from readily available precursor materials. Two of these HMEs, triacetone triperoxide (TATP) and hexamethylene triperoxide diamine (HMTD) are not only simple to prepare, but have sufficient output and sensitivity to act as primary explosives in an initiation train. Previous work has shown that detonators may be an integral vulnerability in a cookoff scenario. This poster contains the results of cookoff experiments performed on detonators made with TATP and HMTD. We found that the less chemically stable TATP decomposed during heating, while the more chemically stable HMTD acted like a traditional primary explosive, namely reaction violence and time-to-ignition were independent of confinement. C1 [Zucker, J. M.; Tappan, B. C.; Manner, V. W.; Novak, A. M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Zucker, JM (reprint author), Los Alamos Natl Lab, MS J564,POB 1663, Los Alamos, NM 87545 USA. NR 6 TC 0 Z9 0 U1 0 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1006-0 J9 AIP CONF PROC PY 2012 VL 1426 DI 10.1063/1.3686377 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA BZS44 UT WOS:000302774300165 ER PT J AU Wei, XY Gu, WY Chen, W Shen, XB Liu, F Strzalka, JW Jiang, Z Russell, TP AF Wei, Xinyu Gu, Weiyin Chen, Wei Shen, Xiaobo Liu, Feng Strzalka, Joseph W. Jiang, Zhang Russell, Thomas P. TI Disorder-to-order transitions induced by alkyne/azide click chemistry in diblock copolymer thin films SO SOFT MATTER LA English DT Article ID BLOCK-COPOLYMERS; PHASE-BEHAVIOR; MICRODOMAIN ORIENTATION; TEMPERATURE-GRADIENT; POLYMER-FILMS; DEFECT-FREE; BLENDS; PATTERNS; ARRAYS; LITHOGRAPHY AB We investigated thin film morphologies of binary blends of alkyne-functionalized diblock copolymer poly(ethylene oxide)-block-poly(n-butyl methacrylate-random-propargyl methacrylate) (PEO-b-P(nBMA-r-PgMA)) and Rhodamine B azide, where the thermal alkyne/azide click reaction between the two components induced a disorder-to-order transition (DOT) of the copolymer. By controlling the composition of the neat copolymers and the mole ratio between the alkyneand azide groups, different microphase separated morphologies were achieved. At higher azide loading ratios, a perpendicular orientation of the microdomains was observed with wide accessible film thickness window. As less azide was incorporated, the microdomains have a stronger tendency to be parallel to the substrate, and the film thickness window for perpendicular orientation also became narrower. C1 [Wei, Xinyu; Gu, Weiyin; Shen, Xiaobo; Liu, Feng; Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. [Chen, Wei] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Strzalka, Joseph W.; Jiang, Zhang] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. RP Russell, TP (reprint author), Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. EM russell@mail.pse.umass.edu RI Jiang, Zhang/A-3297-2012; Chen, Wei/G-6055-2011; Liu, Feng/J-4361-2014 OI Jiang, Zhang/0000-0003-3503-8909; Chen, Wei/0000-0001-8906-4278; Liu, Feng/0000-0002-5572-8512 FU Department of Energy Office of Basic Energy Science [DE-FG02-96ER45612, DE-FG02-04ER46126]; NSF-supported Materials Research Science and Engineering Center at UMass; U.S. DOE [DE-AC02-06CH11357] FX This work was supported by the Department of Energy Office of Basic Energy Science under contract no. DE-FG02-96ER45612 and DE-FG02-04ER46126 and the NSF-supported Materials Research Science and Engineering Center at UMass. 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, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. Use of 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 70 TC 1 Z9 1 U1 3 U2 27 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 2012 VL 8 IS 19 BP 5273 EP 5282 DI 10.1039/c2sm07329c PG 10 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA 931ID UT WOS:000303208700021 ER PT J AU Zhu, ZH Shutthanandan, V AF Zhu, Zihua Shutthanandan, Vaithiyalingam TI Are cluster ion analysis beams good choices for hydrogen depth profiling using time-of-flight secondary ion mass spectrometry? SO SURFACE AND INTERFACE ANALYSIS LA English DT Article DE ToF-SIMS; hydrogen depth profiling; cluster primary ion; atomic primary ion ID SPUTTERING YIELDS; ORGANIC MATERIALS; GA BOMBARDMENT; SIMS; ENHANCEMENT; ENERGY; GLASS; C-60; DEPENDENCE; AG(111) AB For more than three decades, time-of-flight secondary ion mass spectrometry (ToF-SIMS) has been used for elemental depth profiling. In recent years, cluster primary ion sources (principally, C-60(+), Bi-n(+), and Au-n(+)) have become widely available, and they can greatly enhance the signal intensity of molecular ions (10-1000 times). Understanding the performance of cluster ion analysis beams used in elemental depth profiling can greatly assist normal ToF-SIMS users in choosing the optimal analysis beam for depth profiling work. Presently, however, the experimental data are lacking, and such choices are difficult to make. In this paper, hydrogen and deuterium depth profiling were studied using six different analysis beams -25 keV Bi+, Bi-3(+), Bi-5(+), 50 keV Bi-3(2+), 10 keV C-60(+), and 20 keV C-60(2+). The effort shows that cluster primary ions do enhance H- and D- yields, but the enhancement is only about 1.5-4.0 times when compared to atomic Bi+ ions. Because the currents of atomic ion analysis beams are much stronger than the currents of cluster ion analysis beams for most commercial ToF-SIMS instruments, the atomic ion analysis beams can provide the strongest H- and D- signal intensities, and may be the best choices for hydrogen and deuterium depth profiling. In addition, two representative nuclides, Si-30 and O-18, were also studied and yielded results similar to those of H- and D-. Copyright (c) 2011 John Wiley & Sons, Ltd. C1 [Zhu, Zihua; Shutthanandan, Vaithiyalingam] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Zhu, ZH (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. EM zihua.zhu@pnl.gov RI Zhu, Zihua/K-7652-2012 FU US Department of Energy [DE-AC05-76RL01830] FX The research was performed using Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the US Department of Energy under Contract No. DE-AC05-76RL01830. NR 29 TC 7 Z9 7 U1 0 U2 6 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0142-2421 J9 SURF INTERFACE ANAL JI Surf. Interface Anal. PD JAN PY 2012 VL 44 IS 1 BP 89 EP 93 DI 10.1002/sia.3776 PG 5 WC Chemistry, Physical SC Chemistry GA 931UQ UT WOS:000303245200013 ER PT J AU Wilkening, DA AF Wilkening, Dean A. TI Does Missile Defence in Europe Threaten Russia? SO SURVIVAL LA English DT Article C1 [Wilkening, Dean A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Wilkening, Dean A.] Stanford Univ, Ctr Int Secur & Cooperat, Stanford, CA 94305 USA. RP Wilkening, DA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. NR 5 TC 5 Z9 5 U1 0 U2 2 PU ROUTLEDGE JOURNALS, TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXFORDSHIRE, ENGLAND SN 0039-6338 J9 SURVIVAL JI Survival PY 2012 VL 54 IS 1 BP 31 EP 51 DI 10.1080/00396338.2012.657531 PG 21 WC International Relations; Political Science SC International Relations; Government & Law GA 922QL UT WOS:000302562800002 ER PT S AU Boye, RR Peters, DW Wendt, JR Samora, S Stevens, J Shul, RJ Hunker, J Kellogg, RA Kemme, SA AF Boye, R. R. Peters, D. W. Wendt, J. R. Samora, S. Stevens, J. Shul, R. J. Hunker, J. Kellogg, R. A. Kemme, S. A. BE Schoenfeld, WV Rumpf, RC VonFreymann, G TI High precision fabrication of polarization insensitive resonant grating filters SO ADVANCED FABRICATION TECHNOLOGIES FOR MICRO/NANO OPTICS AND PHOTONICS V SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advanced Fabrication Technologies for Micro/Nano Optics and Photonics V CY JAN 24-25, 2012 CL San Francisco, CA SP SPIE, Dyoptyka, VUZIX Corp DE Subwavelength; diffractive optical element; resonant grating; guided mode resonance filter ID COUPLED-WAVE ANALYSIS; IMPLEMENTATION AB Resonant subwavelength gratings have been designed and fabricated as wavelength-specific reflectors for application as a rotary position encoder utilizing ebeam based photolithography. The first grating design used a two-dimensional layout to provide polarization insensitivity with separate layers for the grating and waveguide. The resulting devices had excellent pattern fidelity and the resonance peaks and widths closely matched the expected results. Unfortunately, the gratings were particularly angle sensitive and etch depth errors led to shifts in the center wavelength of the resonances. A second design iteration resulted in a double grating period to reduce the angle sensitivity as well as different materials and geometry; the grating and waveguide being the same layer. The inclusion of etch stop layers provided more accurate etch depths; however, the tolerance to changes in the grating duty cycle was much tighter. Results from these devices show the effects of small errors in the pattern fidelity. The fabrication process flows for both iterations of devices will be reviewed as well as the performance of the fabricated devices. A discussion of the relative merits of the various design choices provides insight into the importance of fabrication considerations during the design stage. C1 [Boye, R. R.; Peters, D. W.; Wendt, J. R.; Samora, S.; Stevens, J.; Shul, R. J.; Hunker, J.; Kellogg, R. A.; Kemme, S. A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Boye, RR (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 13 TC 0 Z9 0 U1 1 U2 3 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8892-3 J9 PROC SPIE PY 2012 VL 8249 AR 82490C DI 10.1117/12.912169 PG 10 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Optics; Physics, Applied SC Engineering; Science & Technology - Other Topics; Optics; Physics GA BZR80 UT WOS:000302640700005 ER PT S AU Burckel, DB AF Burckel, D. Bruce BE Schoenfeld, WV Rumpf, RC VonFreymann, G TI Magnetostatic Response of 3D Metallic Traces Created Using Dynamic Membrane Projection Lithography SO ADVANCED FABRICATION TECHNOLOGIES FOR MICRO/NANO OPTICS AND PHOTONICS V SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advanced Fabrication Technologies for Micro/Nano Optics and Photonics V CY JAN 24-25, 2012 CL San Francisco, CA SP SPIE, Dyoptyka, VUZIX Corp DE Metamaterials; nanophotonics; 3D fabrication ID FABRICATION AB The magnetostatic response of a variety of 3D metallic loop traces are studied numerically by evaluating the Biot-Savart law as a first step in understanding the radiative behavior of such structures. These numerical studies confirm that the magnetostatic behavior of localized planar and non-planar current distributions are equivalent to magnetic dipoles in the far field, however the near-field behavior of these traces can be quite different. C1 Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Burckel, DB (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 14 TC 0 Z9 0 U1 0 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8892-3 J9 PROC SPIE PY 2012 VL 8249 AR 824914 DI 10.1117/12.909393 PG 6 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Optics; Physics, Applied SC Engineering; Science & Technology - Other Topics; Optics; Physics GA BZR80 UT WOS:000302640700025 ER PT S AU Kemme, SA Brady, GR Ellis, AR Wendt, JR Peters, DW Biedermann, GW Carter, TR Samora, S Isaacs, JA Ivanov, VV Saffman, M AF Kemme, S. A. Brady, G. R. Ellis, A. R. Wendt, J. R. Peters, D. W. Biedermann, G. W. Carter, T. R. Samora, S. Isaacs, J. A. Ivanov, V. V. Saffman, M. BE Schoenfeld, WV Rumpf, RC VonFreymann, G TI Ultra-Fast Diffractive Optical Micro-Trap Arrays for Neutral Atom Quantum Computing SO ADVANCED FABRICATION TECHNOLOGIES FOR MICRO/NANO OPTICS AND PHOTONICS V SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advanced Fabrication Technologies for Micro/Nano Optics and Photonics V CY JAN 24-25, 2012 CL San Francisco, CA SP SPIE, Dyoptyka, VUZIX Corp DE diffractive optics; diffractive lenses; fast lenses; low F/#; quantum computing; neutral atoms; optical traps; micro optics fabrication; tweezer traps AB We design and fabricate arrays of diffractive optical elements (DOEs) to realize neutral atom micro-traps for quantum computing. We initialize a single atom at each site of an array of optical tweezer traps for a customized spatial configuration. Each optical trapping volume is tailored to ensure only one or zero trapped atoms. Specifically designed DOEs can define an arbitrary optical trap array for initialization and improve collection efficiency in readout by introducing high-numerical aperture, low-profile optical elements into the vacuum environment. We will discuss design and fabrication details of ultra-fast collection DOEs integrated monolithically and coaxially with tailored DOEs that establish an optical array of micro-traps through far-field propagation. DOEs, as mode converters, modify the lateral field at the front focal plane of an optical assembly and transform it to the desired field pattern at the back focal plane of the optical assembly. We manipulate the light employing coherent or incoherent addition with judicious placement of phase and amplitude at the lens plane. This is realized through a series of patterning, etching, and depositing material on the lens substrate. The trap diameter, when this far-field propagation approach is employed, goes as 2.44 lambda F/#, where the F/# is the focal length divided by the diameter of the lens aperture. The 8-level collection lens elements in this presentation are, to our knowledge, the fastest diffractive elements realized; ranging from F/1 down to F/0.025. C1 [Kemme, S. A.; Brady, G. R.; Ellis, A. R.; Wendt, J. R.; Peters, D. W.; Biedermann, G. W.; Carter, T. R.; Samora, S.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Kemme, SA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RI Saffman, Mark/A-8120-2009 OI Saffman, Mark/0000-0001-6398-2097 NR 7 TC 1 Z9 1 U1 1 U2 6 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8892-3 J9 PROC SPIE PY 2012 VL 8249 AR 82490E DI 10.1117/12.910829 PG 8 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Optics; Physics, Applied SC Engineering; Science & Technology - Other Topics; Optics; Physics GA BZR80 UT WOS:000302640700007 ER PT S AU Lo, JC Horsley, DA Skinner, JL AF Lo, Joanne C. Horsley, David A. Skinner, Jack L. BE Schoenfeld, WV Rumpf, RC VonFreymann, G TI Fabrication of Large Arrays of Plasmonic Nanostructures via Double Casting SO ADVANCED FABRICATION TECHNOLOGIES FOR MICRO/NANO OPTICS AND PHOTONICS V SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advanced Fabrication Technologies for Micro/Nano Optics and Photonics V CY JAN 24-25, 2012 CL San Francisco, CA SP SPIE, Dyoptyka, VUZIX Corp DE Nanofabrication; Plasmonics; Nanophotonics; Double casting; h-PDMS; Composite stamp ID SOFT LITHOGRAPHY AB Large arrays of periodic nanostructures are widely used for plasmonic applications, including ultrasensitive particle sensing, optical nanoantennas, and optical computing; however, current fabrication processes (e. g., e-beam lithography and nanoimprint lithography) remain time consuming and expensive. Previously, researchers have utilized double casting methods to effectively fabricate large-scale arrays of microscale features. Despite significant progress, employing such techniques at the nanoscale has remained a challenge due to cracking and incomplete transfer of the nanofeatures. To overcome these issues, here we present a double casting methodology for fabricating large-scale arrays of nanostructures. We demonstrate this technique by creating large (0.5 cm x 1 cm) arrays of 150 nm nanoholes and 150 nm nanopillars from one silicon master template with nanopillars. To preclude cracking and incomplete transfer problems, a hard-PDMS/soft-PDMS (h-PDMS/s-PDMS) composite stamp was used to replicate the features from: (i) the silicon template, and (ii) the resulting PDMS template. Our double casting technique can be employed repeatedly to create positive and negative copies of the original silicon template as desired. By drastically reducing the cost, time, and labor associated with creating separate silicon templates for large arrays of different nanostructures, this methodology will enable rapid prototyping for diverse applications in nanotechnological fields. C1 [Lo, Joanne C.; Skinner, Jack L.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Lo, JC (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. RI Horsley, David/K-7243-2013 NR 22 TC 0 Z9 0 U1 1 U2 15 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8892-3 J9 PROC SPIE PY 2012 VL 8249 AR 824915 DI 10.1117/12.909943 PG 6 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Optics; Physics, Applied SC Engineering; Science & Technology - Other Topics; Optics; Physics GA BZR80 UT WOS:000302640700026 ER PT S AU Subramania, G Li, Q Lee, YJ Figiel, JJ Sanchez, CA Wang, GT Fischer, AJ Biswas, R AF Subramania, G. Li, Q. Lee, Y-J. Figiel, J. J. Sanchez, C. A. Wang, G. T. Fischer, A. J. Biswas, R. BE Schoenfeld, WV Rumpf, RC VonFreymann, G TI Gallium Nitride based logpile photonic crystals for visible lighting SO ADVANCED FABRICATION TECHNOLOGIES FOR MICRO/NANO OPTICS AND PHOTONICS V SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advanced Fabrication Technologies for Micro/Nano Optics and Photonics V CY JAN 24-25, 2012 CL San Francisco, CA SP SPIE, Dyoptyka, VUZIX Corp DE Three dimensional photonic crystals; gallium nitride; logpile; lithography ID SINGLE QUANTUM-DOT; EMISSION AB Photonic crystals (PC) can fundamentally alter the emission behavior of light sources by suitably modifying the electromagnetic environment around them. Strong modulation of the photonic density of states especially by full three-dimensional (3D) bandgap PCs, enables one to completely suppress emission in undesired wavelengths and directions while enhancing desired emission. This property of 3DPC to control spontaneous emission, opens up new regimes of light-matter interaction in particular, energy efficient and high brightness visible lighting. Therefore a 3DPC composed entirely of gallinum nitride (GaN), a key material used in visible light emitting diodes can dramatically impact solid state lighting. The following work demonstrates an all GaN logpile 3DPC with bandgap in the visible fabricated by a template directed epitaxial growth. C1 [Subramania, G.; Li, Q.; Figiel, J. J.; Sanchez, C. A.; Wang, G. T.; Fischer, A. J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Subramania, G (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 22 TC 0 Z9 0 U1 0 U2 4 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8892-3 J9 PROC SPIE PY 2012 VL 8249 AR 82490V DI 10.1117/12.915778 PG 6 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Optics; Physics, Applied SC Engineering; Science & Technology - Other Topics; Optics; Physics GA BZR80 UT WOS:000302640700021 ER PT S AU Fujioka, Y Frantti, J Vogel, SC Zhang, JZ Lin, ZJ Reiche, H Losko, A Daemen, LL AF Fujioka, Yukari Frantti, Johannes Vogel, Sven C. Zhang, Jianzhong Lin, Zhijun Reiche, Helmut Losko, Adrian Daemen, Luke L. BE Ruck, BJ Kemmitt, T TI Neutron powder diffraction study of the effect of Mn-doping on SrTiO3 SO ADVANCED MATERIALS AND NANOTECHNOLOGY SE Materials Science Forum LA English DT Proceedings Paper CT 5th Biennial Conference on Advanced Materials and Nanotechnology (AMN-5) CY FEB 07-11, 2011 CL Wellington, NEW ZEALAND SP Univ Canterbury, Victoria Univ Wellington, Ind Res Ltd, IZON, AJ Park, Bluefern, Royal Soc New Zealand, Embassy US, Nanoscale, Int Year Chem, New Zealand Inst Chem, Polym Elect Res Inst, New Zealand Inst Phys DE Strontium titanate; Manganese; Neutron powder diffraction; Orthorhombic; Perovskite; Solubility ID DIFFRACTOMETER; HIPPO AB The effect of manganese doping on the magnetic and structural properties of strontium titanate (SrTiO3) was studied. Neutron powder diffraction, x-ray diffraction, magnetic measurements, scanning electron microscopy and energy dispersive spectroscopy of x-rays were utilized. Air-sintered Sr(MnxTi1-x)O-3 (SMT) with x = 0.02 and x = 0.05 were homogeneous single phase orthorhombic (space group Pbnm) perovskite samples. The symmetry was orthorhombic already at room temperature, and no symmetry change was observed down to 11 K. An anomaly in the magnetic susceptibility was observed in x = 0.02 sample at 75 K. In contrast to earlier reports, no ferromagnetism was observed. C1 [Fujioka, Yukari; Frantti, Johannes] Aalto Univ, Sch Sci & Technol, Dept Appl Phys, FI-00076 Aalto, Finland. [Vogel, Sven C.; Zhang, Jianzhong; Lin, Zhijun; Reiche, Helmut; Losko, Adrian; Daemen, Luke L.] Los Alamos Neutron Scattering Ctr, Los Alamos, NM 87545 USA. RP Fujioka, Y (reprint author), Aalto Univ, Sch Sci & Technol, Dept Appl Phys, FI-00076 Aalto, Finland. EM yukari.fujioka@hut.fi RI Lujan Center, LANL/G-4896-2012; OI Vogel, Sven C./0000-0003-2049-0361 NR 10 TC 1 Z9 1 U1 1 U2 7 PU TRANS TECH PUBLICATIONS LTD PI DURNTEN-ZURICH PA KREUZSTRASSE 10, 8635 DURNTEN-ZURICH, SWITZERLAND SN 0255-5476 J9 MATER SCI FORUM PY 2012 VL 700 BP 28 EP + DI 10.4028/www.scientific.net/MSF.700.28 PG 3 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA BZS13 UT WOS:000302673700007 ER PT J AU Balatsky, AV Nishijima, M Manassen, Y AF Balatsky, Alexander V. Nishijima, Mitsuaki Manassen, Yishay TI Electron spin resonance-scanning tunneling microscopy SO ADVANCES IN PHYSICS LA English DT Review DE scanning tunneling microscopy; electron spin resonance; spin precession; noise; spectroscopy; single spin detection; rf signal ID INDIVIDUAL PARAMAGNETIC SPINS; MAGNETIC-RESONANCE; FORCE MICROSCOPY; SINGLE-MOLECULE; PRECESSING SPIN; NOISE; STM; SILICON; SPECTROSCOPY; CONDUCTORS AB Electron spin resonance-scanning tunneling microscopy (ESR-STM) is a rapidly developing surface-science technique that is sensitive to a single spin existing on or nearby a solid surface. The single spin is detected through elevated noise at the Larmor frequency that appears when the single spin participates in the tunneling process between the tip and the surface. In this review, experimental and theoretical works which have been performed up to date on ESR-STM are reviewed. The remaining experimental problems which have to be solved, possible approaches to differentiate between different mechanisms and the future of ESR-STM are discussed. C1 [Balatsky, Alexander V.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Santa Fe, NM 87501 USA. [Balatsky, Alexander V.] Los Alamos Natl Lab, Div Theory, Santa Fe, NM 87501 USA. [Nishijima, Mitsuaki] Kyoto Univ, Sakyo Ku, Kyoto 6068501, Japan. [Manassen, Yishay] Ben Gurion Univ Negev, Dept Phys, IL-84105 Beer Sheva, Israel. [Manassen, Yishay] Ben Gurion Univ Negev, Ilse Katz Ctr Sci & Technol Nanoscale, IL-84105 Beer Sheva, Israel. RP Balatsky, AV (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, MS B 262, Santa Fe, NM 87501 USA. EM avb@lanl.gov FU Los Alamos National Security, LLC [DE-AC52-06NA25396]; USA-Israel Binational Science Foundation (BSF); Israeli Ministry of Science and the Wolfson Foundation; Israeli Ministry of Science FX We are grateful to L. Bulaevskii, M. Crommie, S. Crooker, J.C. Davis, J. Fransson, D. Eigler, A. Heinrich, W. Ho, H. Manoharan, I. Martin, D. Mozyrsky, R. Moerner, K. Schwab, D. Smith, B. Spivak, Z. Nussinov, R. Wiesendanger, A. Yazdani, J.X. Zhu, Y. Imry, O. Entin-Wohlman, B Horovitz, T. Komeda, H. Ohya-Nishiguchi, A. Yoshimori, C. Ascoli, A. Caneschi, D. Gatteschi, P. Messina, M. Fabrizioli and P. Pittana for useful discussions over the years. The work presented in Figure 13 is part of the PhD work of M. Averbukh [27]. This work was performed, in part, at the Center for Integrated Nanotechnologies, a US Department of Energy, Office of Basic Energy Sciences, user facility. Los Alamos National Laboratory, an affirmative action equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the US Department of Energy under contract DE-AC52-06NA25396. This work was supported by the USA-Israel Binational Science Foundation (BSF). Additional support from the Israeli Ministry of Science and the Wolfson Foundation and from the Israeli Ministry of Science is acknowledged. NR 60 TC 13 Z9 13 U1 11 U2 58 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0001-8732 EI 1460-6976 J9 ADV PHYS JI Adv. Phys. PY 2012 VL 61 IS 2 BP 117 EP 152 DI 10.1080/00018732.2012.668775 PG 36 WC Physics, Condensed Matter SC Physics GA 925DX UT WOS:000302742100001 ER PT J AU Wunschel, DS Melville, AM Ehrhardt, CJ Colburn, HA Victry, KD Antolick, KC Wahl, JH Wahl, KL AF Wunschel, David S. Melville, Angela M. Ehrhardt, Christopher J. Colburn, Heather A. Victry, Kristin D. Antolick, Kathryn C. Wahl, Jon H. Wahl, Karen L. TI Integration of gas chromatography mass spectrometry methods for differentiating ricin preparation methods SO ANALYST LA English DT Article ID PROFILES; MARKER AB The investigation of crimes involving chemical or biological agents is infrequent, but presents unique analytical challenges. The protein toxin ricin is encountered more frequently than other agents and is found in the seeds of Ricinus communis, commonly known as the castor plant. Typically, the toxin is extracted from castor seeds utilizing a variety of different recipes that result in varying purity of the toxin. Moreover, these various purification steps can also leave or differentially remove a variety of exogenous and endogenous residual components with the toxin that may indicate the type and number of purification steps involved. We have applied three gas chromatography - mass spectrometry (GCMS) based analytical methods to measure the variation in seed carbohydrates and castor oil ricinoleic acid, as well as the presence of solvents used for purification. These methods were applied to the same samples prepared using four previously identified toxin preparation methods, starting from four varieties of castor seeds. The individual data sets for seed carbohydrate profiles, ricinoleic acid, or acetone amount each provided information capable of differentiating different types of toxin preparations across seed types. However, the integration of the data sets using multivariate factor analysis provided a clear distinction of all samples based on the preparation method, independent of the seed source. In particular, the abundance of mannose, arabinose, fucose, ricinoleic acid, and acetone were shown to be important differentiating factors. These complementary tools provide a more confident determination of the method of toxin preparation than would be possible using a single analytical method. C1 [Wunschel, David S.; Melville, Angela M.; Ehrhardt, Christopher J.; Colburn, Heather A.; Victry, Kristin D.; Antolick, Kathryn C.; Wahl, Jon H.; Wahl, Karen L.] Pacific NW Natl Lab, Natl Secur Directorate, Richland, WA 99352 USA. RP Wunschel, DS (reprint author), Pacific NW Natl Lab, Natl Secur Directorate, POB 999,MSIN P7-50, Richland, WA 99352 USA. EM David.Wunschel@pnnl.gov OI Ehrhardt, Christopher/0000-0002-4909-0532 FU Department of Homeland Security, Science and Technology Directorate [AGRHSHQDC07X00207, AGRHSHQDC08X00571/B1] FX Funding for this research was provided through contracts AGRHSHQDC07X00207 and AGRHSHQDC08X00571/B1 to Pacific Northwest National Laboratory by the Department of Homeland Security, Science and Technology Directorate. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the United States Department of Energy under contract DE-AC06-76RLO. NR 30 TC 5 Z9 5 U1 1 U2 22 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0003-2654 J9 ANALYST JI Analyst PY 2012 VL 137 IS 9 BP 2077 EP 2085 DI 10.1039/c2an16186a PG 9 WC Chemistry, Analytical SC Chemistry GA 919FR UT WOS:000302308600017 PM 22416271 ER PT S AU Volkow, ND Wang, GJ Fowler, JS Tomasi, D AF Volkow, Nora D. Wang, Gene-Jack Fowler, Joanna S. Tomasi, Dardo BE Insel, PA Amara, SG Blaschke, TF TI Addiction Circuitry in the Human Brain SO ANNUAL REVIEW OF PHARMACOLOGY AND TOXICOLOGY, VOL 52 SE Annual Review of Pharmacology and Toxicology LA English DT Review; Book Chapter DE conditioning; executive function; accumbens; dorsal striatum; orbitofrontal cortex; cingulate gyrus ID SYNAPTIC DOPAMINE CONCENTRATIONS; SELF-ADMINISTER COCAINE; ORBITOFRONTAL CORTEX; NUCLEUS-ACCUMBENS; RHESUS-MONKEYS; BASAL GANGLIA; RECEPTOR AVAILABILITY; LIMBIC ACTIVATION; NEURAL MECHANISMS; LATERAL HABENULA AB A major challenge in understanding substance-use disorders lies in uncovering why some individuals become addicted when exposed to drugs, whereas others do not. Although genetic, developmental, and environmental factors are recognized as major contributors to a person's risk of becoming addicted, the neurobiological processes that underlie this vulnerability are still poorly understood. Imaging studies suggest that individual variations in key dopamine-modulated brain circuits, including circuits involved in reward, memory, executive function, and motivation, contribute to some of the differences in addiction vulnerability. A better understanding of the main circuits affected by chronic drug use and the influence of social stressors, developmental trajectories, and genetic background on these circuits is bound to lead to a better understanding of addiction and to more effective strategies for the prevention and treatment of substance-use disorders. C1 [Volkow, Nora D.] NIDA, NIH, Bethesda, MD 20892 USA. [Volkow, Nora D.; Tomasi, Dardo] NIAAA, NIH, Bethesda, MD 20892 USA. [Wang, Gene-Jack; Fowler, Joanna S.] Brookhaven Natl Lab, Dept Med, Upton, NY 11973 USA. RP Volkow, ND (reprint author), NIDA, NIH, Bethesda, MD 20892 USA. EM nvolkow@nida.nih.gov RI Tomasi, Dardo/J-2127-2015 FU Intramural NIH HHS [ZIA AA000550-08] NR 90 TC 159 Z9 166 U1 8 U2 66 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0362-1642 BN 978-0-8243-0452-2 J9 ANNU REV PHARMACOL JI Annu. Rev. Pharmacol. Toxicol. PY 2012 VL 52 BP 321 EP 336 DI 10.1146/annurev-pharmtox-010611-134625 PG 16 WC Pharmacology & Pharmacy; Toxicology SC Pharmacology & Pharmacy; Toxicology GA BZK49 UT WOS:000301839600016 PM 21961707 ER PT J AU Leibensperger, EM Mickley, LJ Jacob, DJ Chen, WT Seinfeld, JH Nenes, A Adams, PJ Streets, DG Kumar, N Rind, D AF Leibensperger, E. M. Mickley, L. J. Jacob, D. J. Chen, W. -T. Seinfeld, J. H. Nenes, A. Adams, P. J. Streets, D. G. Kumar, N. Rind, D. TI Climatic effects of 1950-2050 changes in US anthropogenic aerosols - Part 1: Aerosol trends and radiative forcing SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID TRANSBOUNDARY POLLUTION INFLUENCES; STRATIFORM CLOUD MICROPHYSICS; EASTERN UNITED-STATES; ART. NO. 4407; BLACK-CARBON; ORGANIC AEROSOL; TROPOSPHERIC OZONE; MODEL DESCRIPTION; DROPLET FORMATION; SULFUR CYCLE AB We calculate decadal aerosol direct and indirect (warm cloud) radiative forcings from US anthropogenic sources over the 1950-2050 period. Past and future aerosol distributions are constructed using GEOS-Chem and historical emission inventories and future projections from the IPCC A1B scenario. Aerosol simulations are evaluated with observed spatial distributions and 1980-2010 trends of aerosol concentrations and wet deposition in the contiguous US. Direct and indirect radiative forcing is calculated using the GISS general circulation model and monthly mean aerosol distributions from GEOS-Chem. The radiative forcing from US anthropogenic aerosols is strongly localized over the eastern US. We find that its magnitude peaked in 1970-1990, with values over the eastern US (east of 100A degrees W) of -2.0 W m(-2) for direct forcing including contributions from sulfate (-2.0 W m(-2)), nitrate (-0.2 W m(-2)), organic carbon (-0.2 W m(-2)), and black carbon (+0.4 W m(-2)). The uncertainties in radiative forcing due to aerosol radiative properties are estimated to be about 50%. The aerosol indirect effect is estimated to be of comparable magnitude to the direct forcing. We find that the magnitude of the forcing declined sharply from 1990 to 2010 (by 0.8 W m(-2) direct and 1.0 W m(-2) indirect), mainly reflecting decreases in SO2 emissions, and project that it will continue declining post-2010 but at a much slower rate since US SO2 emissions have already declined by almost 60% from their peak. This suggests that much of the warming effect of reducing US anthropogenic aerosol sources has already been realized. The small positive radiative forcing from US BC emissions (+0.3 W m(-2) over the eastern US in 2010; 5% of the global forcing from anthropogenic BC emissions worldwide) suggests that a US emission control strategy focused on BC would have only limited climate benefit. C1 [Chen, W. -T.] CALTECH, Jet Prop Lab, Pasadena, CA USA. [Seinfeld, J. H.] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA. [Nenes, A.] Georgia Inst Technol, Sch Earth & Atmospher Sci, Atlanta, GA 30332 USA. [Nenes, A.] Georgia Inst Technol, Sch Chem & Biol Engn, Atlanta, GA 30332 USA. [Adams, P. J.] Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15213 USA. [Adams, P. J.] Carnegie Mellon Univ, Dept Engn & Publ Policy, Pittsburgh, PA 15213 USA. [Streets, D. G.] Argonne Natl Lab, Argonne, IL 60439 USA. [Kumar, N.] Elect Power Res Inst, Palo Alto, CA USA. [Rind, D.] NASA, Goddard Inst Space Studies, New York, NY 10025 USA. [Leibensperger, E. M.; Mickley, L. J.; Jacob, D. J.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. RP Leibensperger, EM (reprint author), MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA. EM eleibens@mit.edu RI Adams, Peter/D-7134-2013; Chem, GEOS/C-5595-2014; Chen, Wei-Ting/A-4476-2012; OI Adams, Peter/0000-0003-0041-058X; Chen, Wei-Ting/0000-0002-9292-0933; Streets, David/0000-0002-0223-1350 FU Electric Power Research Institute (EPRI); EPA Science to Achieve Results (STAR) FX This work was supported by the Electric Power Research Institute (EPRI) and an EPA Science to Achieve Results (STAR) Graduate Research Fellowship to Eric Leibensperger. The EPRI and EPA have not officially endorsed this publication and the views expressed herein may not reflect those of the EPRI and EPA. This work utilized resources and technical support offered by the Harvard University School of Engineering and Applied Science Instructional and Research Computing Services. We would like to thank Jack Yatteau for computational assistance. We thank the editor and two anonymous reviewers whose comments helped improve this work. NR 103 TC 56 Z9 57 U1 5 U2 64 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 2012 VL 12 IS 7 BP 3333 EP 3348 DI 10.5194/acp-12-3333-2012 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 926BQ UT WOS:000302806700013 ER PT J AU Leibensperger, EM Mickley, LJ Jacob, DJ Chen, WT Seinfeld, JH Nenes, A Adams, PJ Streets, DG Kumar, N Rind, D AF Leibensperger, E. M. Mickley, L. J. Jacob, D. J. Chen, W. -T. Seinfeld, J. H. Nenes, A. Adams, P. J. Streets, D. G. Kumar, N. Rind, D. TI Climatic effects of 1950-2050 changes in US anthropogenic aerosols - Part 2: Climate response SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID TRANSBOUNDARY POLLUTION INFLUENCES; GENERAL-CIRCULATION MODEL; CLOUD DROPLET FORMATION; NORTH-ATLANTIC CLIMATE; CENTRAL UNITED-STATES; ART. NO. 4407; SURFACE-TEMPERATURE; AIR-QUALITY; GODDARD INSTITUTE; GREENHOUSE GASES AB We investigate the climate response to changing US anthropogenic aerosol sources over the 1950-2050 period by using the NASA GISS general circulation model (GCM) and comparing to observed US temperature trends. Time-dependent aerosol distributions are generated from the GEOS-Chem chemical transport model applied to historical emission inventories and future projections. Radiative forcing from US anthropogenic aerosols peaked in 1970-1990 and has strongly declined since due to air quality regulations. We find that the regional radiative forcing from US anthropogenic aerosols elicits a strong regional climate response, cooling the central and eastern US by 0.5-1.0 A degrees C on average during 1970-1990, with the strongest effects on maximum daytime temperatures in summer and autumn. Aerosol cooling reflects comparable contributions from direct and indirect (cloud-mediated) radiative effects. Absorbing aerosol (mainly black carbon) has negligible warming effect. Aerosol cooling reduces surface evaporation and thus decreases precipitation along the US east coast, but also increases the southerly flow of moisture from the Gulf of Mexico resulting in increased cloud cover and precipitation in the central US. Observations over the eastern US show a lack of warming in 1960-1980 followed by very rapid warming since, which we reproduce in the GCM and attribute to trends in US anthropogenic aerosol sources. Present US aerosol concentrations are sufficiently low that future air quality improvements are projected to cause little further warming in the US (0.1 A degrees C over 2010-2050). We find that most of the warming from aerosol source controls in the US has already been realized over the 1980-2010 period. C1 [Leibensperger, E. M.; Mickley, L. J.; Jacob, D. J.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Chen, W. -T.] CALTECH, Jet Prop Lab, Pasadena, CA USA. [Seinfeld, J. H.] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA. [Nenes, A.] Georgia Inst Technol, Sch Earth & Atmospher Sci, Atlanta, GA 30332 USA. [Nenes, A.] Georgia Inst Technol, Sch Chem & Biol Engn, Atlanta, GA 30332 USA. [Adams, P. J.] Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15213 USA. [Adams, P. J.] Carnegie Mellon Univ, Dept Engn & Publ Policy, Pittsburgh, PA 15213 USA. [Streets, D. G.] Argonne Natl Lab, Argonne, IL 60439 USA. [Kumar, N.] Elect Power Res Inst, Palo Alto, CA USA. [Rind, D.] NASA, Goddard Inst Space Studies, New York, NY 10025 USA. RP Leibensperger, EM (reprint author), MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA. EM eleibens@mit.edu RI Chem, GEOS/C-5595-2014; Adams, Peter/D-7134-2013; Chen, Wei-Ting/A-4476-2012; OI Adams, Peter/0000-0003-0041-058X; Chen, Wei-Ting/0000-0002-9292-0933; Streets, David/0000-0002-0223-1350 FU Electric Power Research Institute (EPRI); EPA Science to Achieve Results (STAR) FX This work was funded by the Electric Power Research Institute (EPRI) and by an EPA Science to Achieve Results (STAR) Graduate Research Fellowship to Eric Leibensperger. The EPRI and EPA have not officially endorsed this publication and the views expressed herein may not reflect those of the EPRI and EPA. This work utilized resources and technical support offered by the Harvard University School of Engineering and Applied Science (SEAS) Instructional and Research Computing Services (IRCS). We would like to thank Jeff Jonas and Mark Chandler of NASA GISS for help with ocean heat flux calculations and Jack Yatteau for computational assistance. We also thank three anonymous referees. NR 100 TC 51 Z9 51 U1 2 U2 37 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 2012 VL 12 IS 7 BP 3349 EP 3362 DI 10.5194/acp-12-3349-2012 PG 14 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 926BQ UT WOS:000302806700014 ER PT J AU Kuang, C Chen, M Zhao, J Smith, J McMurry, PH Wang, J AF Kuang, C. Chen, M. Zhao, J. Smith, J. McMurry, P. H. Wang, J. TI Size and time-resolved growth rate measurements of 1 to 5 nm freshly formed atmospheric nuclei SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID IONIZATION MASS-SPECTROMETRY; PARTICLE FORMATION RATES; CHEMICAL-IONIZATION; AEROSOL FORMATION; CONDENSATION NUCLEI; BOREAL FOREST; SULFURIC-ACID; ULTRAFINE PARTICLES; NUCLEATION EVENTS; LONG-TERM AB This study presents measurements of size and time-resolved particle diameter growth rates for freshly nucleated particles down to 1 nm geometric diameter. Novel data analysis methods were developed, de-coupling for the first time the size and time-dependence of particle growth rates by fitting the aerosol general dynamic equation to size distributions obtained at an instant in time. Size distributions of freshly nucleated total aerosol (neutral and charged) were measured during two intensive measurement campaigns in different environments (Atlanta, GA and Boulder, CO) using a recently developed electrical mobility spectrometer with a diethylene glycol-based ultrafine condensation particle counter as the particle detector. One new particle formation (NPF) event from each campaign was analyzed in detail. At a given instant in time during the NPF event, size-resolved growth rates were obtained directly from measured size distributions and were found to increase approximately linearly with particle size from similar to 1 to 3 nm geometric diameter, increasing from 5.5 +/- 0.8 to 7.6 +/- 0.6 nm h(-1) in Atlanta (13:00) and from 5.6 +/- 2 to 27 +/- 5 nm h(-1) in Boulder (13:00). The resulting growth rate enhancement Gamma, defined as the ratio of the observed growth rate to the growth rate due to the condensation of sulfuric acid only, was found to increase approximately linearly with size from similar to 1 to 3 nm geometric diameter. For the presented NPF events, values for Gamma had lower limits that approached similar to 1 at 1.2 nm geometric diameter in Atlanta and similar to 3 at 0.8 nm geometric diameter in Boulder, and had upper limits that reached 8.3 at 4.1 nm geometric diameter in Atlanta and 25 at 2.7 nm geometric diameter in Boulder. Nucleated particle survival probability calculations comparing the effects of constant and size-dependent growth indicate that neglecting the strong dependence of growth rate on size from 1 to 3 nm observed in this study could lead to a significant overestimation of CCN survival probability. C1 [Kuang, C.; Wang, J.] Brookhaven Natl Lab, Div Atmospher Sci, Upton, NY 11973 USA. [Chen, M.; McMurry, P. H.] Univ Minnesota, Dept Mech Engn, Minneapolis, MN 55455 USA. [Zhao, J.; Smith, J.] Natl Ctr Atmospher Res, Div Atmospher Chem, Boulder, CO 80307 USA. RP Wang, J (reprint author), Brookhaven Natl Lab, Div Atmospher Sci, Bldg 815E, Upton, NY 11973 USA. EM jian@bnl.gov RI Kuang, Chongai/E-4446-2013; Wang, Jian/G-9344-2011; Smith, James/C-5614-2008; Zhao, Jun/C-8565-2009; McMurry, Peter/A-8245-2008 OI Smith, James/0000-0003-4677-8224; Zhao, Jun/0000-0002-3340-4816; McMurry, Peter/0000-0003-1609-5131 FU US Department of Energy (Office of Science, OBER) [DE-AC02-98CH10886]; NSF [AGS 1068201]; Guggenheim Fellowship; US DOE [DE-SC0006861] FX This work was supported by the US Department of Energy's Atmospheric System Research Program (Office of Science, OBER) under contract DE-AC02-98CH10886, US DOE Grant Number DE-SC0006861, and NSF Award Number AGS 1068201. PHM was supported by a Guggenheim Fellowship. The National Center for Atmospheric Research is sponsored by the National Science Foundation. NR 72 TC 55 Z9 55 U1 3 U2 41 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 2012 VL 12 IS 7 BP 3573 EP 3589 DI 10.5194/acp-12-3573-2012 PG 17 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 926BQ UT WOS:000302806700026 ER PT B AU Glass, EM Meyer, F AF Glass, Elizabeth M. Meyer, Folker BE RodriguezEzpeleta, N Hackenberg, M Aransay, AM TI Analysis of Metagenomics Data SO BIOINFORMATICS FOR HIGH THROUGHPUT SEQUENCING LA English DT Article; Book Chapter ID RESOURCE; ANNOTATION; GENOME; GENES; PYROPHOSPHATE; PROJECT; BLAST; ARB AB Improved sampling of diverse environments and advances in the development and application of next-generation sequencing technologies are accelerating the rate at which new metagenomes are produced. Over the past few years, the major challenge associated with metagenomics has shifted from generating to analyzing sequences. Metagenomic analysis includes the identification, and functional and evolutionary analysis of the genomic sequences of a community of organisms. There are many challenges involved in the analysis of these data sets including sparse meta-data, a high volume of sequence data, genomic heterogeneity, and incomplete sequences. Because of the nature of metagenomic data, analysis is very complex and requires new approaches and significant compute resources. Recently, several computational systems and tools have been developed and applied to analyze their functional and phylogenetic composition. The metagenomics RAST server (MG-RAST) is a high-throughput system that has been built to provide high-performance computing to researchers interested in analyzing metagenomic data. It has removed one of the primary bottlenecks in metagenome sequence analysis, the availability of high-performance computing for annotating data. C1 [Glass, Elizabeth M.; Meyer, Folker] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. [Glass, Elizabeth M.; Meyer, Folker] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Meyer, Folker] Univ Chicago, Inst Genom & Syst Biol, Chicago, IL 60637 USA. RP Meyer, F (reprint author), Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM folker@anl.gov NR 29 TC 2 Z9 2 U1 1 U2 17 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES BN 978-1-4614-0781-2 PY 2012 BP 219 EP 229 DI 10.1007/978-1-4614-0782-9_13 D2 10.1007/978-1-4614-0782-9 PG 11 WC Biochemical Research Methods; Genetics & Heredity; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Genetics & Heredity; Mathematical & Computational Biology GA BZT38 UT WOS:000302880800013 ER PT J AU Danila, I Pop, F Escudero, C Feldborg, LN Puigmarti-Luis, J Riobe, F Avarvari, N Amabilino, DB AF Danila, Ion Pop, Flavia Escudero, Carlos Feldborg, Lise N. Puigmarti-Luis, Josep Riobe, Francois Avarvari, Narcis Amabilino, David B. TI Twists and turns in the hierarchical self-assembly pathways of a non-amphiphilic chiral supramolecular material SO CHEMICAL COMMUNICATIONS LA English DT Article ID DISCOTIC LIQUID-CRYSTALS; AMPLIFICATION; ARCHITECTURES; PORPHYRINS; NANOTUBES; RIBBONS; FIBERS AB The formation of helical self-assembled fibres by a C-3 symmetric molecule incorporating three tetrathiafulvalene units is shown to be influenced dramatically by the processing conditions, leading to a variety of different chiral forms, including unprecedented croissants. C1 [Danila, Ion; Pop, Flavia; Avarvari, Narcis] Univ Angers, CNRS, Lab MOLTECH Anjou, UMR 6200,UFR Sci, F-49045 Angers, France. [Feldborg, Lise N.; Puigmarti-Luis, Josep; Riobe, Francois; Amabilino, David B.] ICMAB CSIC, Inst Ciencia Mat Barcelona, Bellaterra 08193, Catalonia, Spain. [Escudero, Carlos] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Avarvari, N (reprint author), Univ Angers, CNRS, Lab MOLTECH Anjou, UMR 6200,UFR Sci, Bat K,2 Bd Lavoisier, F-49045 Angers, France. EM narcis.avarvari@univ-angers.fr; amabilino@icmab.es RI Amabilino, David/D-4671-2012; POP, FLAVIA/F-2988-2013; Puigmarti-Luis, Josep/A-5302-2015; Riobe, Francois/H-8541-2014; Escudero, Carlos/F-8044-2011 OI Amabilino, David/0000-0003-1674-8462; Riobe, Francois/0000-0001-6746-8132; Escudero, Carlos/0000-0001-8716-9391 FU Ministry of Education and Research; National Agency for Research (ANR) [09-BLAN-0045-01]; CNRS, in Spain by the MINECO [CTQ2010-16339]; DGR, Catalonia [2009 SGR 158]; European Community [NMP4-SL-2008-214340]; MEC/Fulbright program [2008-0253]; COST Action [D35] FX This work was supported in France by the Ministry of Education and Research (grants to I. D. and F. R.), the National Agency for Research (ANR, Project 09-BLAN-0045-01), and the CNRS, in Spain by the MINECO (Project CTQ2010-16339), DGR, Catalonia (Project 2009 SGR 158), and the European Community's Seventh Framework Programme under grant agreement no. NMP4-SL-2008-214340, project RESOLVE. C. E. acknowledges financial support from the MEC/Fulbright program (Reference No. 2008-0253). Financial support from the COST Action D35 is also gratefully acknowledged. We warmly thank Judit Oro for helping in the recording of the SEM images. NR 31 TC 35 Z9 35 U1 4 U2 46 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 38 BP 4552 EP 4554 DI 10.1039/c2cc30789h PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 925EG UT WOS:000302743000007 PM 22473290 ER PT J AU Kwak, JH Zhu, HY Lee, JH Peden, CHF Szanyi, J AF Kwak, Ja Hun Zhu, Haiyang Lee, Jong H. Peden, Charles H. F. Szanyi, Janos TI Two different cationic positions in Cu-SSZ-13? SO CHEMICAL COMMUNICATIONS LA English DT Article ID O-T VIBRATIONS; SELECTIVE CATALYTIC-REDUCTION; ION-EXCHANGED COUNTERION; NITRIC-OXIDE; CU+ IONS; FTIR; COORDINATION; ZEOLITES; SPECTRA; ZSM-5 AB H-2-TPR and FTIR were used to characterize the nature of the Cu ions present in the Cu-SSZ-13 zeolite at different ion exchange levels. The results obtained are consistent with the presence of Cu ions at two distinct cationic positions in the SSZ-13 framework. C1 [Kwak, Ja Hun; Zhu, Haiyang; Lee, Jong H.; Peden, Charles H. F.; Szanyi, Janos] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. RP Kwak, JH (reprint author), Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. EM Kwak@pnnl.gov; janos.szanyi@pnnl.gov RI Kwak, Ja Hun/J-4894-2014; OI Peden, Charles/0000-0001-6754-9928 FU US Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy; DOE's Office of Biological and Environmental Research FX We gratefully acknowledge the US Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy/Vehicle Technologies Program for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle. NR 24 TC 90 Z9 93 U1 10 U2 94 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 39 BP 4758 EP 4760 DI 10.1039/c2cc31184d PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 928SK UT WOS:000303003800031 ER PT J AU Jiang, LJ Moulton, JD Svyatskiy, D AF Jiang, Lijian Moulton, J. David Svyatskiy, Daniil TI Analysis of stochastic mimetic finite difference methods and their applications in single-phase stochastic flows SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE Mimetic finite difference method; Stochastic collocation method; Hybrid mixed formulation; Single-phase flow ID RANDOM INPUT DATA; DIFFUSION-PROBLEMS; COLLOCATION METHOD; POLYHEDRAL MESHES; ELLIPTIC PROBLEMS; EQUATIONS; ELEMENTS AB Stochastic modeling has become a widely accepted approach to quantify uncertainty in applications where diffusion plays a central role. In many of these applications the geometry is complex, and important properties of the underlying deterministic continuum model need to be captured accurately. To address these problems we present a stochastic mimetic finite difference (MFD) method for diffusion equations with random input data. Specifically, we use the MFD methodology for the spatial approximation to ensure the necessary accuracy and robustness is achieved. To treat the high-dimensionality of the stochastic approximation efficiently, we use a stochastic collocation method. We consider the stochastic MFD approximation in hybrid form, and perform a rigorous analysis of its semi-discretization and full discretization for the pressure, flux and Lagrange multipliers. Convergence rates are developed for statistical moments of the quantities of interest. Numerical results are presented for single-phase flow in random porous media, and support the efficiency of the stochastic MFD. Published by Elsevier B.V. C1 [Jiang, Lijian; Moulton, J. David; Svyatskiy, Daniil] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Jiang, LJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM ljiang@lanl.gov; moulton@lanl.gov; dasvyat@lanl.gov FU Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; DOE Office of Science Advanced Computing Research (ASCR) FX This work was funded by the Department of Energy at Los Alamos National Laboratory under contracts DE-AC52-06NA25396 and the DOE Office of Science Advanced Computing Research (ASCR) program in Applied Mathematical Sciences. This publication is released by LANL with LA-UR 11-00995. We thank the referees for their constructive comments that helped improved this paper. NR 29 TC 1 Z9 1 U1 0 U2 4 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. PY 2012 VL 217 BP 58 EP 76 DI 10.1016/j.cma.2011.12.007 PG 19 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA 928GP UT WOS:000302971500006 ER PT J AU Salloum, M Alexanderian, A Le Maitre, OP Najm, HN Knio, OM AF Salloum, Maher Alexanderian, Alen Le Maitre, Olivier P. Najm, Habib N. Knio, Omar M. TI Simplified CSP analysis of a stiff stochastic ODE system SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE CSP; Stiff system; Uncertain ODE; Polynomial chaos; Random eigenvalues ID COMPUTATIONAL SINGULAR PERTURBATION; POLYNOMIAL CHAOS; UNCERTAINTY QUANTIFICATION; PROJECTION METHOD; FLOW SIMULATIONS; TIME SCALES; FLUID-FLOW; IGNITION; DECOMPOSITION; CONSTRUCTION AB We develop a simplified computational singular perturbation (CSP) analysis of a stochastic dynamical system. We focus on the case of parametric uncertainty, and rely on polynomial chaos (PC) representations to quantify its impact. We restrict our attention to a system that exhibits distinct timescales, and that tends to a deterministic steady state irrespective of the random inputs. A detailed analysis of eigenvalues and eigenvectors of the stochastic system Jacobian is conducted, which provides a relationship between the PC representation of the stochastic Jacobian and the Jacobian of the Galerkin form of the stochastic system. The analysis is then used to guide the application of a simplified CSP formalism that is based on relating the slow and fast manifolds of the uncertain system to those of a nominal deterministic system. Two approaches are specifically developed with the resulting simplified CSP framework. The first uses the stochastic eigenvectors of the uncertain system as CSP vectors, whereas the second uses the eigenvectors of the nominal system as CSP vectors. Numerical experiments are conducted to demonstrate the results of the stochastic eigenvalue and eigenvector analysis, and illustrate the effectiveness of the simplified CSP algorithms in addressing the stiffness of the system dynamics. (C) 2012 Elsevier B.V. All rights reserved. C1 [Salloum, Maher; Najm, Habib N.] Sandia Natl Labs, Livermore, CA 94551 USA. [Alexanderian, Alen; Knio, Omar M.] Johns Hopkins Univ, Dept Mech Engn, Baltimore, MD 21218 USA. [Le Maitre, Olivier P.] LIMSI CNRS, F-91403 Orsay, France. RP Knio, OM (reprint author), Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA. EM omar.knio@duke.edu RI Le Maitre, Olivier/D-8570-2011; alexanderian, alen/L-2124-2014 OI Le Maitre, Olivier/0000-0002-3811-7787; FU US Department of Energy (DOE) [DE-SC0001980, DE-AC04-94-AL85000]; DOE Office of Basic Energy Sciences (BES) Division of Chemical Sciences, Geosciences, and Biosciences; United States Government; French Agence Nationale pour la Recherche [ANR-2010-Blan-0904]; GNR MoMaS; ANDRA; BRGM; CEA; EDF; IRSN FX This work was supported by the US Department of Energy (DOE) under Award No. DE-SC0001980. HNN was supported by the DOE Office of Basic Energy Sciences (BES) Division of Chemical Sciences, Geosciences, and Biosciences. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94-AL85000. This report was prepared as an account of work sponsored in part by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. The work of OLM. is partially supported by the French Agence Nationale pour la Recherche (Project ANR-2010-Blan-0904) and the GNR MoMaS funded by ANDRA, BRGM, CEA, EDF, and IRSN. NR 47 TC 3 Z9 3 U1 0 U2 0 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. PY 2012 VL 217 BP 121 EP 138 DI 10.1016/j.cma.2012.01.001 PG 18 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA 928GP UT WOS:000302971500010 ER PT S AU Awes, TC AF Awes, Terry C. CA PHENIX Collaboration BE Elia, D Bruno, GE Cosmai, L DiBari, D Lenti, V TI Small-x Physics in PHENIX SO EPIC@LHC: INTERNATIONAL WORKSHOP ON EARLY PHYSICS WITH HEAVY-ION COLLISIONS AT THE LHC SE AIP Conference Proceedings LA English DT Proceedings Paper CT International Workshop on Early Physics with Heavy-Ion Collisions/LHC Workshop (EPIC/LHC) CY JUL 06-08, 2011 CL Italian Natl Inst Nucl & Particle Phys (INFN), Giovinazzo, ITALY SP Univ Bari, Univ & Polytechn Bari, Phys Dept HO Italian Natl Inst Nucl & Particle Phys (INFN) DE Small-x; di-hadron; nuclear suppression; gluon saturation ID SCATTERING; COLLISIONS AB We present recent results from the PHENIX experiment on measurements of di-hadron correlations at forward rapidities in d+Au collisions. These measurements probe the small-x region of the parton momenta in the Au nucleus. The di-hadron yield is observed to show large nuclear suppression, as compared to expectations from p+p measurements. The results indicate significant modification of the nuclear parton distributions at small-x, from shadowing or gluon saturation, for example. C1 [Awes, Terry C.; PHENIX Collaboration] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Awes, TC (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. NR 15 TC 0 Z9 0 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1000-8 J9 AIP CONF PROC PY 2012 VL 1422 DI 10.1063/1.3692214 PG 5 WC Physics, Nuclear SC Physics GA BZS39 UT WOS:000302752700025 ER PT S AU Mitchell, JT AF Mitchell, J. T. CA PHENIX Collaboration BE Elia, D Bruno, GE Cosmai, L DiBari, D Lenti, V TI PHENIX Results from the RHIC Beam Energy Scan Program SO EPIC@LHC: INTERNATIONAL WORKSHOP ON EARLY PHYSICS WITH HEAVY-ION COLLISIONS AT THE LHC SE AIP Conference Proceedings LA English DT Proceedings Paper CT International Workshop on Early Physics with Heavy-Ion Collisions/LHC Workshop (EPIC/LHC) CY JUL 06-08, 2011 CL Italian Natl Inst Nucl & Particle Phys (INFN), Giovinazzo, ITALY SP Univ Bari, Univ & Polytechn Bari, Phys Dept HO Italian Natl Inst Nucl & Particle Phys (INFN) DE QCD; phase diagram; jet suppression; flow ID COLLISIONS AB The Relativistic Heavy Ion Collider has initiated a program to probe the QCD phase diagram in the vicinity of a possible critical point with a beam energy scan. During the 2010 run, the PHENIX experiment took data at root s(NN)=200,62.4,39.0, and 7.7 GeV. Preliminary results from analyses of the suppression of high p(T) particles and the constituent quark scaling of flow are discussed. C1 [Mitchell, J. T.; PHENIX Collaboration] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Mitchell, JT (reprint author), Brookhaven Natl Lab, Bldg 510C,POB 5000, Upton, NY 11973 USA. NR 7 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1000-8 J9 AIP CONF PROC PY 2012 VL 1422 DI 10.1063/1.3692204 PG 6 WC Physics, Nuclear SC Physics GA BZS39 UT WOS:000302752700015 ER PT S AU Djalali, C Wood, MH Paolone, M Nasseripour, R Weygand, DP AF Djalali, Chaden Wood, Michael H. Paolone, Michael Nasseripour, Rakhsha Weygand, Dennis P. BE Alarcon, R Ayala, E Granja, C Medina, N TI Absorption of the omega and phi Mesons in Nuclei SO IX LATIN AMERICAN SYMPOSIUM ON NUCLEAR PHYSICS AND APPLICATIONS SE AIP Conference Proceedings LA English DT Proceedings Paper CT 9th Latin American Symposium on Nuclear Physics and Applications (LASNPA) CY JUL 18-22, 2011 CL Escuela Politecnica Nacl (EPN), Quito, ECUADOR SP Arizona State Univ, Centro Latino-Amer Fisica (CLAF), Czech Tech Univ, Int Union Pure & Appl Phys (IUPAP), Univ Sao Paulo (USP) HO Escuela Politecnica Nacl (EPN) DE Medium modifications; vector mesons; di-lepton decay; transparency ratios ID HEAVY-ION COLLISIONS; RHO; ENHANCEMENT; DILEPTONS; MATTER; HOT AB The properties of hadrons, such as their masses and widths, are predicted to be modified in dense and/or hot nuclear matter. Particular attention has been given to the modifications of vector-meson properties in ordinary nuclear matter where chiral symmetry is predicted to be partially restored due to a change in the quark condensate. Different models predict relatively large measurable changes in the mass and/or the width of these mesons. The e(+)e(-) decay channel of these mesons has negligible final-state interactions (FSI), providing an ideal tool to study their possible in-medium modifications Due to its short lifetime, the rho meson has a substantial probability of decaying in the nucleus and its study has been previously reported. Due to their long lifetimes, the omega and phi mesons are ideal candidates for the study of possible modifications of the in-medium meson-nucleon interaction through their absorption inside the nucleus. These mesons have been photo-produced in several targets ranging from deuterium to lead. Nuclear transparencies ratios have been derived for different decay channels. These ratios indicate larger in-medium widths compared with what have been reported in other reaction channels. The absorption of the. meson is stronger than that reported by the CBELSA-TAPS experiment. These results are compared to recent theoretical models. C1 [Djalali, Chaden; Paolone, Michael] Univ South Carolina, Dept Phys, Columbia, SC 29208 USA. [Wood, Michael H.] Canisius Coll, Dept Phys, Buffalo, NY 14208 USA. [Nasseripour, Rakhsha] George Washington Univ, Dept Phys, Washington, DC 20052 USA. [Weygand, Dennis P.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Djalali, C (reprint author), Univ South Carolina, Dept Phys, Columbia, SC 29208 USA. FU National Science Foundation [NSF-0856010]; The Jefferson Science Associates; LLC; Thomas Jefferson National Accelerator Facility; United States Department of Energy [DE-AC05-84ER40150] FX The authors would like to thank U. Mosel, E. Oset, M. Soyeur and R. Hayano forextensive discussions. This work was supported in part by the National Science Foundation under the award NSF-0856010. The Jefferson Science Associates, LLC, operates the Thomas Jefferson National Accelerator Facility for the United States Department of Energy under contract DE-AC05-84ER40150. NR 30 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1003-9 J9 AIP CONF PROC PY 2012 VL 1423 DI 10.1063/1.3688809 PG 6 WC Physics, Applied; Physics, Nuclear SC Physics GA BZS42 UT WOS:000302767500036 ER PT S AU McKeown, RD AF McKeown, R. D. BE Alarcon, R Ayala, E Granja, C Medina, N TI Electroweak Physics at Jefferson Lab SO IX LATIN AMERICAN SYMPOSIUM ON NUCLEAR PHYSICS AND APPLICATIONS SE AIP Conference Proceedings LA English DT Proceedings Paper CT 9th Latin American Symposium on Nuclear Physics and Applications (LASNPA) CY JUL 18-22, 2011 CL Escuela Politecnica Nacl (EPN), Quito, ECUADOR SP Arizona State Univ, Centro Latino-Amer Fisica (CLAF), Czech Tech Univ, Int Union Pure & Appl Phys (IUPAP), Univ Sao Paulo (USP) HO Escuela Politecnica Nacl (EPN) DE Parity violation; fundamental symmetries; neutral currents; gauge boson; dark matter ID SCATTERING AB The Continuous Electron Beam Accelerator Facility (CEBAF) at the Thomas Jefferson National Accelerator Facility provides CW electron beams with high intensity, remarkable stability, and a high degree of polarization. These capabilities offer new and unique opportunities to search for novel particles and forces that would require extension of the standard model. CEBAF is presently undergoing an upgrade that includes doubling the energy of the electron beam to 12 GeV and enhancements to the experimental equipment. This upgraded facility will provide increased capability to address new physics beyond the standard model. C1 Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP McKeown, RD (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. NR 16 TC 8 Z9 8 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1003-9 J9 AIP CONF PROC PY 2012 VL 1423 DI 10.1063/1.3688816 PG 8 WC Physics, Applied; Physics, Nuclear SC Physics GA BZS42 UT WOS:000302767500043 ER PT S AU Paolone, M Kunkel, M Djalali, C Nasseripour, R Weygand, D Wood, M AF Paolone, M. Kunkel, M. Djalali, C. Nasseripour, R. Weygand, D. Wood, M. CA CLAS Collaboration BE Alarcon, R Ayala, E Granja, C Medina, N TI Recent Studies of the Leptonic Decays of Photoproduced Vector and Pseudoscalar Mesons off of H-1 at Jefferson Lab SO IX LATIN AMERICAN SYMPOSIUM ON NUCLEAR PHYSICS AND APPLICATIONS SE AIP Conference Proceedings LA English DT Proceedings Paper CT 9th Latin American Symposium on Nuclear Physics and Applications (LASNPA) CY JUL 18-22, 2011 CL Escuela Politecnica Nacl (EPN), Quito, ECUADOR SP Arizona State Univ, Centro Latino-Amer Fisica (CLAF), Czech Tech Univ, Int Union Pure & Appl Phys (IUPAP), Univ Sao Paulo (USP) HO Escuela Politecnica Nacl (EPN) DE rho-omega Interference; eta Form Factor AB Jefferson Lab's experiment E04-005, the largest integrated luminosity real photon CLAS experiment to date, provided a large sample of leptonic data; allowing for studies of the rho - omega interference in the dileptonic decay channel, as well as charge radius and comparative branching ratio studies of the eta and eta' through the Dalitz decay channel. An experimental study of the rho - omega provides valuable input for theoretical models and calculations in addition to establishing a comparative basis for medium modification studies of vector mesons off of heavier targets. The total statistics collected for the eta dalitz exceed the world's published statistics by an order of magnitude, while the eta' Daltiz decay is observed and measured for the first time. C1 [Paolone, M.; Djalali, C.] Univ S Carolina, Columbia, SC 29208 USA. [Kunkel, M.] Old Dominion Univ, Norfolk, VA 23529 USA. [Nasseripour, R.] George Washington Univ, Washington, DC 20052 USA. [Weygand, D.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Wood, M.] Canisius Coll, Buffalo, NY 14208 USA. RP Paolone, M (reprint author), Univ S Carolina, Columbia, SC 29208 USA. FU CLAS collaboration; Latin American Symposium on Nuclear Physics and Applications IX for allowing us to present these findings; National Science Foundation [NSF-0856010] FX We would like to thank the Thomas Jefferson National Accelerator Facility staff and the CLAS collaboration for all the support they have provided. We would also like to thank the organizers of the Latin American Symposium on Nuclear Physics and Applications IX for allowing us to present these findings. This work was supported in part by the National Science Foundation under the award NSF-0856010 NR 10 TC 0 Z9 0 U1 0 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1003-9 J9 AIP CONF PROC PY 2012 VL 1423 DI 10.1063/1.3688811 PG 6 WC Physics, Applied; Physics, Nuclear SC Physics GA BZS42 UT WOS:000302767500038 ER PT S AU Roblin, YR Beard, KB Bogacz, SA Morozov, V AF Roblin, Yves R. Beard, K. B. Bogacz, S. A. Morozov, V. BE Alarcon, R Ayala, E Granja, C Medina, N TI Recirculating Linear Accelerators for Future Muon Facilities SO IX LATIN AMERICAN SYMPOSIUM ON NUCLEAR PHYSICS AND APPLICATIONS SE AIP Conference Proceedings LA English DT Proceedings Paper CT 9th Latin American Symposium on Nuclear Physics and Applications (LASNPA) CY JUL 18-22, 2011 CL Escuela Politecnica Nacl (EPN), Quito, ECUADOR SP Arizona State Univ, Centro Latino-Amer Fisica (CLAF), Czech Tech Univ, Int Union Pure & Appl Phys (IUPAP), Univ Sao Paulo (USP) HO Escuela Politecnica Nacl (EPN) AB Neutrino Factories (NF) and Muon Colliders (MC) require rapid acceleration of short-lived muons to multi-GeV and TeV energies. A Recirculating Linear Accelerator (RLA) that uses superconducting RF structures can provide exceptionally fast and economical acceleration to the extent that the focusing range of the RLA quadrupoles allows each muon to pass several times through each high-gradient cavity. A new concept of rapidly changing the strength of the RLA focusing quadrupoles as the muons gain energy is being developed to increase the number of passes that each muon will make in the RF cavities, leading to greater cost effectiveness. We discuss the optics and technical requirements for RLA designs, using RF cavities capable of simultaneous acceleration of both mu(+) and mu(-) species. The design will include the optics for the multi-pass linac and droplet-shaped return arcs. C1 [Roblin, Yves R.; Bogacz, S. A.; Morozov, V.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA USA. [Beard, K. B.] Muons Inc, Batavia, IL USA. RP Roblin, YR (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA USA. NR 12 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1003-9 J9 AIP CONF PROC PY 2012 VL 1423 DI 10.1063/1.3688840 PG 6 WC Physics, Applied; Physics, Nuclear SC Physics GA BZS42 UT WOS:000302767500067 ER PT J AU Guedj, J Dahari, H Pohl, RT Ferenci, P Perelson, AS AF Guedj, Jeremie Dahari, Harel Pohl, Ralf T. Ferenci, Peter Perelson, Alan S. TI Understanding silibinin's modes of action against HCV using viral kinetic modeling SO JOURNAL OF HEPATOLOGY LA English DT Article DE Hepatitis C; Silibinin; Viral kinetics; Mathematical modeling ID HEPATITIS-C VIRUS; GENOTYPE 1 INFECTION; INTRAVENOUS SILIBININ; THERAPY; TELAPREVIR; SILYMARIN; RIBAVIRIN; PEGINTERFERON; RNA; PHARMACODYNAMICS AB Background & Aims: Legalon (R) SIL (SIL) is a chemically hydrophilized version of silibinin that has exhibited high antiviral effectiveness against hepatitis C virus (HCV). Its main mode of action (MOA) remains unclear, with contradicting in vitro studies supporting either suppression of entry and cell-to-cell spread or suppression of viral RNA synthesis as the main MOA. We sought to provide new insights into SIL's MOA in HCV genotype-1/4 patients receiving intravenous SIL monotherapy for 7 days via mathematical modeling. Methods: Changes in HCV RNA in 25 patients receiving 10, 15, or 20 mg/kg/day of SIL were analyzed and modeled using viral kinetic methods. Results: In 15 patients, the virus declined in a biphasic manner, in which a sharp drop between days 0 and 2 was followed by a slower second phase of decline. In 10 patients, the initial decline was weaker and the virus declined in a single phase over the 7-day period. The blocking production effectiveness, epsilon, was dose-dependent with mean epsilon = 0.49 and 0.89 in the 10 or 15 and 20 mg/kg/day dosing groups, respectively (p = 0.02). The effectiveness of blocking viral infection, eta, was estimated as 0.60 with no significant differences across dosing groups. For all patients, the mean rate of viral load decline measured between days 2 and 7 was high (0.3 log(10) IU/ml/day), i.e., 4-fold higher than typically observed during the 2nd phase of (pegylated)-interferon-alpha +/- ribavirin treatment. Conclusions: Modeling HCV kinetics in vivo suggests that SIL may block both viral infection and viral production/release with its main dose-dependent effect being blocking viral production/release. (C) 2012 European Association for the Study of the Liver. Published by Elsevier B.V. All rights reserved. C1 [Guedj, Jeremie; Dahari, Harel; Perelson, Alan S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Dahari, Harel] Univ Illinois, Dept Med, Chicago, IL 60612 USA. [Pohl, Ralf T.] Madaus GmbH, Rottapharm Madaus, D-51067 Cologne, Germany. [Ferenci, Peter] Med Univ Vienna, Dept Gastroenterol & Hepatol, Vienna, Austria. RP Perelson, AS (reprint author), Los Alamos Natl Lab, MS-K710, Los Alamos, NM 87545 USA. EM asp@lanl.gov RI Guedj, Jeremie/A-6842-2017 OI Guedj, Jeremie/0000-0002-5534-5482 FU U.S. Department of Energy [DE-AC52-06NA25396]; NIH [RR006555, P20-RR018754, AI078881, AI065256, AI028433]; University of Illinois Walter Payton Liver Center GUILD FX This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-06NA25396, and supported by NIH Grants RR006555, P20-RR018754, AI078881, AI065256, and AI028433, and by the University of Illinois Walter Payton Liver Center GUILD. NR 38 TC 32 Z9 32 U1 0 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-8278 J9 J HEPATOL JI J. Hepatol. PY 2012 VL 56 IS 5 BP 1019 EP 1024 PG 6 WC Gastroenterology & Hepatology SC Gastroenterology & Hepatology GA 928KE UT WOS:000302980800005 PM 22245888 ER PT J AU Liao, T Sun, CH Du, AJ Sun, ZQ Hulicova-Jurcakova, D Smith, S AF Liao, Ting Sun, Chenghua Du, Aijun Sun, Ziqi Hulicova-Jurcakova, Denisa Smith, Sean TI Charge carrier exchange at chemically modified graphene edges: a density functional theory study SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID WANNIER FUNCTIONS; ENERGY; SUPERCAPACITOR; SYSTEMS; CARBON; FILMS AB Heteroatom doping on the edge of graphene may serve as an effective way to tune chemical activity of carbon-based electrodes with respect to charge carrier transfer in an aqueous environment. In a step towards developing mechanistic understanding of this phenomenon, we explore herein mechanisms of proton transfer from aqueous solution to pristine and doped graphene edges utilizing density functional theory. Atomic B-, N-, and O-doped edges as well as the native graphene are examined, displaying varying proton affinities and effective interaction ranges with the H3O+ charge carrier. Our study shows that the doped edges characterized by more dispersive orbitals, namely boron and nitrogen, demonstrate more energetically favourable charge carrier exchange compared with oxygen, which features more localized orbitals. Extended calculations are carried out to examine proton transfer from the hydronium ion in the presence of explicit water, with results indicating that the basic mechanistic features of the simpler model are unchanged. C1 [Smith, Sean] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Sun, Ziqi] Univ Wollongong, Inst Superconducting & Elect Mat, Wollongong, NSW 2500, Australia. [Sun, Chenghua; Hulicova-Jurcakova, Denisa] Univ Queensland, Australian Inst Bioengn & Nanotechnol, ARC Ctr Excellence Funct Nanomat, Brisbane, Qld 4072, Australia. [Liao, Ting; Sun, Chenghua; Du, Aijun] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia. RP Smith, S (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM t.liao1@uq.edu.au; c.sun1@uq.edu.au; a.du@uq.edu.au; ziqi@uow.edu.au; d.jurcakova@uq.edu.au; smithsc@ornl.gov RI Du, Aijun/C-5759-2009; Sun, Ziqi/A-8122-2011; Sun, Chenghua/C-5734-2009; LIAO, Ting/C-7027-2012 OI Du, Aijun/0000-0002-3369-3283; Sun, Ziqi/0000-0002-4777-4017; LIAO, Ting/0000-0001-7488-6244 FU University of Queensland; Center for Nanophase Materials Sciences FX TL acknowledges financial support from the University of Queensland Postdoctoral Research Fellowship. We also appreciate the generous grants of CPU time from both the University of Queensland and the Australian National Computational Infrastructure Facility. SCS acknowledges support from the Center for Nanophase Materials Sciences, which is sponsored at the Oak Ridge National Laboratory by the Scientific User Facilities Division, US Department of Energy. NR 40 TC 8 Z9 8 U1 5 U2 56 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 17 BP 8321 EP 8326 DI 10.1039/c2jm30387f PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 919YG UT WOS:000302367500021 ER PT J AU Ileri, N Stroeve, P Palazoglu, A Faller, R Zaidi, SH Nguyen, HT Britten, JA Letant, SE Tringe, JW AF Ileri, Nazar Stroeve, Pieter Palazoglu, Ahmet Faller, Roland Zaidi, Saleem H. Nguyen, Hoang T. Britten, Jerald A. Letant, Sonia E. Tringe, Joseph W. TI Fabrication of functional silicon-based nanoporous membranes SO JOURNAL OF MICRO-NANOLITHOGRAPHY MEMS AND MOEMS LA English DT Article DE membrane; interferometric lithography; nanopore; separation; silicon; microfluidic; sieve ID SELF-ASSEMBLED MONOLAYERS; SOLID-STATE NANOPORES; PROTEIN-TRANSPORT; INTERFERENCE LITHOGRAPHY; BIOMOLECULE SEPARATION; ANODIC ALUMINA; NITRIDE; ARRAYS; SURFACES; SIZE AB Macroscopic porous membranes with pore diameter uniformity approaching the nanometer scale have great potential to significantly increase the speed, selectivity, and efficiency of molecular separations. We present fabrication, characterization, and molecular transport evaluation of nanoporous thin silicon-based sieves created by laser interferometric lithography (LIL). This fabrication approach is ideally suited for the integration of nanostructured pore arrays into larger microfluidic processing systems, using a simple all-silicon lithographic process. Submillimeter-scale planar arrays of uniform cylindrical and pyramidal nanopores are created in silicon nitride and silicon, respectively, with average pore diameters below 250 nm and significantly smaller standard error than commercial polycarbonate track etched (PCTE) membranes. Molecular transport properties of short cylindrical pores fabricated by LIL are compared to those of thicker commercial PCTE membranes for the first time. A 10-fold increase in pyridine pore flux is achieved with thin membranes relative to commercial sieves, without any modification of the membrane surface. (C) 2012 Society of Photo-Optical Instrumentation Engineers (SPIE). [DOI: 10.1117/1.JMM.11.1.013012] C1 [Ileri, Nazar; Stroeve, Pieter; Palazoglu, Ahmet; Faller, Roland] Univ Calif Davis, Chem Engn & Mat Sci Dept, Davis, CA 95616 USA. [Ileri, Nazar; Nguyen, Hoang T.; Britten, Jerald A.; Letant, Sonia E.; Tringe, Joseph W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Zaidi, Saleem H.] Gratings Inc, Albuquerque, NM 87107 USA. RP Ileri, N (reprint author), Univ Calif Davis, Chem Engn & Mat Sci Dept, Davis, CA 95616 USA. EM tringe2@llnl.gov FU University of California [2007-03]; LLNL LDRD [07-FS-001]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX Special thanks to Harold Levie for his help on the preparation of membrane-metal sheet samples for the diffusion experiments. This work was partially supported by the University of California System wide Biotechnology Research & Education Training Program (GREAT) grant 2007-03 and by LLNL LDRD 07-FS-001. Parts of this work were performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 54 TC 6 Z9 6 U1 2 U2 44 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 1932-5150 J9 J MICRO-NANOLITH MEM JI J. Micro-Nanolithogr. MEMS MOEMS PD JAN-MAR PY 2012 VL 11 IS 1 AR 013012 DI 10.1117/1.JMM.11.1.013012 PG 7 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics SC Engineering; Science & Technology - Other Topics; Materials Science; Optics GA 925SP UT WOS:000302781900024 ER PT J AU Hudak, NS Huber, DL AF Hudak, Nicholas S. Huber, Dale L. TI Size Effects in the Electrochemical Alloying and Cycling of Electrodeposited Aluminum with Lithium SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID CHLOROALUMINATE MOLTEN-SALT; ION BATTERIES; NEGATIVE-ELECTRODE; ROOM-TEMPERATURE; ANODE MATERIALS; RECHARGEABLE BATTERIES; MICROBATTERIES; MORPHOLOGY; NANOWIRES; CHLORIDE AB The electrochemical alloying and cycling of electrodeposited aluminum films, electron-beam deposited aluminum films, and template-synthesized aluminum nanorods with lithium is presented here. Electrodeposition of aluminum is performed at room temperature using ionic liquid solutions and is shown to exhibit high faradaic efficiency. To study the dependence of lithium-aluminum cycling on size, the thickness of these films is varied between 0.25 mu m and 6.2 mu m by varying the electrodeposition time. Electrochemical alloying and de-alloying of these films with lithium is observed in lithium half-cells at room temperature. The films reach theoretical capacity for the formation of LiAl (1 Ah g(-1)). The performance of electrodeposited aluminum films is dependent on film thickness, and the thinnest films exhibit the worst cycling behavior. Cycling of aluminum films formed by electron-beam deposition is in quantitative agreement with that of films formed by electrodeposition, and the two types of films have a similar appearance in SEM images taken after cycling. Synthesis of aluminum nanorod arrays on stainless steel substrates is also demonstrated using electrodeposition into anodic aluminum oxide templates followed by template dissolution. Unlike nanostructures of other lithium-alloying materials, the electrochemical performance of these aluminum nanorod arrays is worse than that of bulk aluminum. (C) 2012 The Electrochemical Society. [DOI:10.1149/2.023206jes] All rights reserved. C1 [Hudak, Nicholas S.; Huber, Dale L.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. RP Hudak, NS (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA. EM nhudak@sandia.gov RI Hudak, Nicholas/D-3529-2011; Huber, Dale/A-6006-2008 OI Huber, Dale/0000-0001-6872-8469 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors gratefully acknowledge Xiaohua Liu and Andrew Price, both of Sandia National Laboratories, for assistance with SEM sample preparation and imaging. 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 DE-AC04-94AL85000. NR 43 TC 13 Z9 13 U1 2 U2 68 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP A688 EP A695 DI 10.1149/2.023206jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800027 ER PT J AU Idemoto, Y Kitamura, N Ueki, K Vogel, SC Uchimoto, Y AF Idemoto, Yasushi Kitamura, Naoto Ueki, Kenichiro Vogel, Sven C. Uchimoto, Yoshiharu TI Average and Local Structure Analyses of Li(Mn1/3Ni1/3Co1/3-xAlx)O-2 Using Neutron and Synchrotron X-ray Sources SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID CATHODE ACTIVE MATERIAL; LITHIUM-ION BATTERIES; SOLID-STATE CHEMISTRY; CRYSTAL-STRUCTURE; ELECTROCHEMICAL PROPERTIES; THERMODYNAMIC STABILITY; POWDER DIFFRACTION; LI-X(MN1/3CO1/3NI1/3)O-2; LICO1/3NI1/3MN1/3O2; LINI0.5MN0.5O2 AB We prepared Li(Mn1/3Ni1/3Co1/3-xAlx)O-2 by a solution method, and then investigated the electrode characteristics and average and local structures. From the charge-discharge cycle tests, it was found that Li(Mn1/3Ni1/3Co2/9Al1/9)O-2 exhibited a worse cycle performance than Li(Mn1/3Ni1/3Co1/3)O-2. In order to clarify the reason for this decrease from the viewpoint of the crystal structure, the average structures of the samples were studied by the Rietveld and Maximum Entropy Method (MEM) techniques using the neutron and synchrotron X-ray diffraction patterns. As a result, it was found that the Al substitution did not have a significant effect on the average structure. In order to reveal the local structures, we also performed X-ray absorption fine structure (XAFS) and Pair Distribution Function (PDF) analysis using neutron scattering data. These analyses implied that the stacking of the transition-metal layers varied by the partial substitution of Al for Co, and the arrangement had an influence on the cathode properties. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.007206jes] All rights reserved. C1 [Idemoto, Yasushi; Kitamura, Naoto; Ueki, Kenichiro] Tokyo Univ Sci, Fac Sci & Technol, Dept Pure & Appl Chem, Noda, Chiba 2788510, Japan. [Vogel, Sven C.] Los Alamos Natl Lab, Los Alamos Neutron Sci Ctr, Los Alamos, NM 87545 USA. [Uchimoto, Yoshiharu] Kyoto Univ, Grad Sch Human & Environm Studies, Sakyo Ku, Kyoto 6068501, Japan. RP Idemoto, Y (reprint author), Tokyo Univ Sci, Fac Sci & Technol, Dept Pure & Appl Chem, Noda, Chiba 2788510, Japan. EM idemoto@rs.noda.tus.ac.jp RI Lujan Center, LANL/G-4896-2012 NR 19 TC 4 Z9 4 U1 2 U2 47 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP A673 EP A677 DI 10.1149/2.007206jes PG 5 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800025 ER PT J AU Lu, WQ Lopez, CM Liu, N Vaughey, JT Jansen, A Dees, DW AF Lu, Wenquan Lopez, Carmen M. Liu, Nathan Vaughey, John T. Jansen, Andrew Dees, Dennis W. TI Overcharge Effect on Morphology and Structure of Carbon Electrodes for Lithium-Ion Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID AGING MECHANISMS; LI; CELLS; TRANSITIONS AB Lithium metal plating on graphite anodes of Li-ion batteries is one of the causes of capacity fading and failure. An overcharge experiment on the graphite anode was conducted and the morphology and structure of graphite were characterized using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). It was found that the failure mechanism of graphite during overcharge is similar to that of the lithium metal electrode. The deposited lithium will react with the electrolyte to form a new solid electrolyte interface (SEI) layer, which will prevent further accessibility during the following cycles. According to SEM and TEM images, this SEI layer shares the same morphologies of the lithium metal electrode during cycling. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.jes035205] All rights reserved. C1 [Lu, Wenquan; Lopez, Carmen M.; Liu, Nathan; Vaughey, John T.; Jansen, Andrew; Dees, Dennis W.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Lu, WQ (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM luw@anl.gov RI Jansen, Andrew/Q-5912-2016; OI Jansen, Andrew/0000-0003-3244-7790; Lopez, Carmen M./0000-0002-6096-0674; Vaughey, John/0000-0002-2556-6129 FU U.S. Department of Energy's Office of Vehicle Technologies Program; U.S. Department of Energy Office of Science Laboratory by UChicago Argonne, LLC [DE-AC02-06CH11357] FX Support from David Howell and Peter Faguy of the U.S. Department of Energy's Office of Vehicle Technologies Program is gratefully acknowledged. The electron microscopy was accomplished 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. NR 16 TC 26 Z9 28 U1 5 U2 74 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP A566 EP A570 DI 10.1149/2.jes035205 PG 5 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800008 ER PT J AU Ridgway, P Zheng, HH Bello, AF Song, XY Xun, SD Chong, J Battaglia, V AF Ridgway, Paul Zheng, Honghe Bello, A. F. Song, Xiangyun Xun, Shidi Chong, Jin Battaglia, Vincent TI Comparison of Cycling Performance of Lithium Ion Cell Anode Graphites SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID INTERCALATION; CAPACITY AB Battery grade graphite products from major suppliers to the battery industry were evaluated in 2325 coin cells with lithium counter electrodes. First and subsequent cycle efficiency, discharge capacity, and discharge rate performance were measured to compare these anode materials. A formula has been developed to utilize lithium ion battery cycling performance data to estimate the overall battery cost, relative to the cost of a battery using MCMB. This analysis indicates that replacing MCMB with CPG-8 (Conoco Phillips) would reduce battery cost (including consideration of a replacement frequency driven by the anode) by 40% (assuming equal graphite prices), whereas use of each of the other graphites would lead to a more costly battery. Therefore we chose CPG-8 as the new baseline graphite for the BATT Program. Significant or strong correlations were found between graphite particle surface area and first cycle irreversible capacity, particle size and rate capacity, and rhombohedral fraction and discharge capacity. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.006205jes] All rights reserved. C1 [Ridgway, Paul; Zheng, Honghe; Bello, A. F.; Song, Xiangyun; Xun, Shidi; Chong, Jin; Battaglia, Vincent] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Ridgway, P (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM PLRidgway@lbl.gov RI xun, shidi/D-5679-2012 FU Office of Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. OMAC-15 and SNG-12 powders and electrodes were donated by HydroQuebec. Tom Richardson (LBNL) contributed substantially to the XRD analysis. NR 7 TC 10 Z9 11 U1 0 U2 39 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP A520 EP A524 DI 10.1149/2.006205jes PG 5 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800002 ER PT J AU Tang, M Miyazaki, K Abe, T Newman, J AF Tang, Maureen Miyazaki, Kohei Abe, Takeshi Newman, John TI Effect of Graphite Orientation and Lithium Salt on Electronic Passivation of Highly Oriented Pyrolytic Graphite SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID NOBLE-METAL ELECTRODES; SURFACE-FILM FORMATION; ORGANIC-SOLVENTS; ION BATTERIES; ELECTROCHEMISTRY; KINETICS; MODEL AB This work studies the effect of edge-to-basal plane ratio on the macroscopic formation kinetics and electrochemical properties of the solid-electrolyte-interphase (SEI). The relative fraction of edge and basal planes was calculated by measuring the double-layer capacitance of highly oriented pyrolytic graphite (HOPG) in 1.0MKCl. The formation kinetics was studied using chronoamperometry (CA) and cyclic voltammetry (CV). The electrochemical properties of the SEI were studied by CV and electrochemical impedance spectroscopy (EIS) of ferrocene. Results show that, as expected, current due to both lithium intercalation and SEI formation increases with the fraction of edge planes. After SEI formation in LiClO4-based electrolyte, the edge plane permits slightly more electron transfer to ferrocene. Attempts to form the SEI incompletely by running CV scans to progressively lower voltages show that oxygen contamination produces a more passivating SEI. Ferrocene CV shows that the SEI formation causes mass-transport limitations by either formation of a porous layer or blocking the active area of the electrode, but the kinetics of the ferrocene reaction remains fast even in the presence of the SEI. Comparison of formation CVs for LiPF6- and LiClO4-based electrolytes shows that HOPG passivates much more rapidly with LiClO4. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.073205jes] All rights reserved. C1 [Tang, Maureen; Newman, John] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Tang, Maureen; Newman, John] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Miyazaki, Kohei; Abe, Takeshi] Kyoto Univ, Grad Sch Engn, Kyoto 6158510, Japan. RP Tang, M (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. EM mtang@berkeley.edu RI Abe, Takeshi/F-2544-2010; Newman, John/B-8650-2008; Miyazaki, Kohei/E-4631-2010 OI Newman, John/0000-0002-9267-4525; Miyazaki, Kohei/0000-0001-5177-3570 FU Japan Society for the Promotion of Science; National Science Foundation's East Asia Pacific Summer Institute; Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Japan Society for the Promotion of Science Summer Program and the National Science Foundation's East Asia Pacific Summer Institute, as well as 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. Useful feedback and invaluable translation from S. Takeuchi are gratefully acknowledged. NR 24 TC 21 Z9 21 U1 8 U2 70 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP A634 EP A641 DI 10.1149/2.073205jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800018 ER PT J AU Xu, F He, H Liu, YD Dun, C Ren, Y Liu, Q Wang, MX Xie, J AF Xu, Fan He, Hao Liu, YaDong Dun, Clif Ren, Yang Liu, Qi Wang, Mei-xian Xie, Jian TI Failure Investigation of LiFePO4 Cells under Overcharge Conditions SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LITHIUM-ION CELLS; BATTERIES; TEMPERATURE; CORROSION; MECHANISM; CAPACITY; POWER AB The failure mechanism of LiFePO4 cells during overcharge conditions has been systematically studied using commercial A123 18650 cells at a 1C rate and different conditions - from 5% to 20% overcharge (SOC = 105% to 120%). SEM/EDX, high-energy synchrotron XRD (HESXRD), and cyclic voltammetry (CV) were used to characterize the morphology, structure, and electrode potentials of cell components both in situ and ex situ. The failure behaviors for A123 18650 cells experiencing different degrees of overcharges were found to be similar, and the 10% overcharge process was analyzed as the representative example. The Fe redox potentials in the 1.2 M LiPF6 EC/EMC electrolyte were measured during the overcharge/discharge process using CV, proving that Fe oxidation and reduction in the cell during the overcharge/discharge cycle is theoretically possible. A possible failure mechanism is proposed: during the overcharging process, metallic Fe oxidized first to Fe2+, then to Fe3+ cations; next, these Fe2+ and Fe3+ cations diffused to the anode side from the cathode side; and finally, these Fe3+ cations reduced first to Fe2+ cations, and then reduced further, back to metallic Fe. During overcharge/discharge cycling, Fe dendrites continued growing from both the anode and the cathode sides simultaneously, penetrating through the separator and forming an iron bridge between the anode and cathode. The iron bridge caused micro-shorting and eventually led to the failure of the cell. During the overcharge/discharge cycles, the continued cell temperature increase at the end of overcharge is evidence of the micro-shorting. (C) 2012 The Electrochemical Society. [DOI:10.1149/2.024206jes] All rights reserved. C1 [Xu, Fan; He, Hao; Liu, YaDong; Liu, Qi; Wang, Mei-xian; Xie, Jian] Indiana Univ Purdue Univ, Dept Mech Engn, Purdue Sch Engn & Technol, Indianapolis, IN 46202 USA. [Dun, Clif] Indiana Univ, Sch Dent, Indianapolis, IN 46202 USA. [Ren, Yang] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. RP Xu, F (reprint author), Indiana Univ Purdue Univ, Dept Mech Engn, Purdue Sch Engn & Technol, Indianapolis, IN 46202 USA. EM jianxie@iupui.edu RI Xu, Fan/L-1114-2013 FU U.S. Navy [N00164-09-C-GS42]; U.S. Department of Energy, Office of Science, Office of Basic Energy Science [DE-AC02-06CH11357] FX This work was financially supported by the U.S. Navy under contract N00164-09-C-GS42. The authors would also like to express appreciation to A123 Systems for providing the 18650 LiFePO4 cells for testing. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Science, under Contract No. DE-AC02-06CH11357. NR 18 TC 9 Z9 12 U1 4 U2 64 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP A678 EP A687 DI 10.1149/2.024206jes PG 10 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800026 ER PT J AU Arisetty, S Wang, X Ahluwalia, RK Mukundan, R Borup, R Davey, J Langlois, D Gambini, F Polevaya, O Blanchet, S AF Arisetty, S. Wang, X. Ahluwalia, R. K. Mukundan, R. Borup, R. Davey, J. Langlois, D. Gambini, F. Polevaya, O. Blanchet, S. TI Catalyst Durability in PEM Fuel Cells with Low Platinum Loading SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LANTHANUM STRONTIUM VANADATE; SOFC ANODES; HIGH-PERFORMANCE; OXIDATION; CERIA; VANADIUM; METHANE; HYDRODECHLORINATION; CONDUCTIVITY; TEMPERATURE AB The effect of platinum loading on catalyst durability was investigated by subjecting two identical 50-cm(2) active area cells with 0.15 and 0.4 mg(Pt).cm(-2) in cathode to 30,000 triangle sweep cycles between 0.6 V and 1 V at 50 mV.s(-1) scan rate. The gas flow conditions were 80 degrees C, 1 atm, and 100% relative humidity for H-2 (fuel) and N-2 (oxidant). Both cells lost about 55% of the initial electrochemically active surface area and showed similar H-2 crossover rates and decreases in high frequency resistance. Analysis of the back-scan polarization data indicated that the Tafel slope increased by 5-10% over the initial 5,000 cycles, and then more gradually over the subsequent 25,000 cycles. Consistent with the XRD measurements that showed growth in the average size of Pt particles, the estimated exchange current density (mA.cm(Pt)(-2)) increased by similar to 20% over the test period for both cells. Both the activation overpotentials for oxygen reduction and the mass transfer overpotentials increased with cycling. The mass transfer overpotentials were higher in the 0.15-mg(Pt).cm(-2) cell and increased faster with cycling than the overpotentials in the higher Pt-loaded cell. (C) 2012 The Electrochemical Society. [DOI:10.1149/2.jes113064] All rights reserved. C1 [Arisetty, S.; Wang, X.; Ahluwalia, R. K.] Argonne Natl Lab, Argonne, IL 60439 USA. [Mukundan, R.; Borup, R.; Davey, J.; Langlois, D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Gambini, F.; Polevaya, O.; Blanchet, S.] Nuvera Fuel Cells Inc, Billerica, MA 01821 USA. RP Arisetty, S (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM sarisetty@anl.gov OI Mukundan, Rangachary/0000-0002-5679-3930 NR 39 TC 18 Z9 18 U1 1 U2 32 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP B455 EP B646 DI 10.1149/2.jes113064 PG 192 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800028 ER PT J AU Ramadesigan, V Northrop, PWC De, S Santhanagopalan, S Braatz, RD Subramanian, VR AF Ramadesigan, Venkatasailanathan Northrop, Paul W. C. De, Sumitava Santhanagopalan, Shriram Braatz, Richard D. Subramanian, Venkat R. TI Modeling and Simulation of Lithium-Ion Batteries from a Systems Engineering Perspective (vol 159, pg R31, 2012) SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Correction C1 [Ramadesigan, Venkatasailanathan; Northrop, Paul W. C.; De, Sumitava; Subramanian, Venkat R.] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA. [Santhanagopalan, Shriram] Natl Renewable Energy Lab, Ctr Transportat Technol & Syst, Golden, CO 80401 USA. [Braatz, Richard D.] MIT, Dept Chem Engn, Cambridge, MA 02139 USA. RP Ramadesigan, V (reprint author), Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA. NR 1 TC 4 Z9 4 U1 5 U2 27 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP S12 EP S12 DI 10.1149/2.086205jes PG 1 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800097 ER PT J AU Sheng, WC Chen, S Vescovo, E Shao-Horn, Y AF Sheng, Wenchao Chen, Shuo Vescovo, Elio Shao-Horn, Yang TI Size Influence on the Oxygen Reduction Reaction Activity and Instability of Supported Pt Nanoparticles (vol 159, pg B96, 2012) SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Correction C1 [Sheng, Wenchao] MIT, Dept Chem, Cambridge, MA 02139 USA. [Chen, Shuo; Shao-Horn, Yang] MIT, Dept Mech Engn, Cambridge, MA 02139 USA. [Shao-Horn, Yang] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Vescovo, Elio] Brookhaven Natl Lab, Upton, NY 11937 USA. RP Sheng, WC (reprint author), MIT, Dept Chem, Cambridge, MA 02139 USA. RI Sheng, Wenchao/E-6196-2012 NR 1 TC 1 Z9 1 U1 0 U2 9 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2012 VL 159 IS 5 BP S13 EP S13 DI 10.1149/2.039206jes PG 1 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA 917XL UT WOS:000302211800098 ER PT J AU Sun, MX Lebanon, G Kidwell, P AF Sun, Mingxuan Lebanon, Guy Kidwell, Paul TI Estimating probabilities in recommendation systems SO JOURNAL OF THE ROYAL STATISTICAL SOCIETY SERIES C-APPLIED STATISTICS LA English DT Article DE Kernel smoothing; Ranked data; Recommender systems ID PARTIALLY RANKED DATA; MODELS AB . Recommendation systems are emerging as an important business application with significant economic impact. Currently popular systems include Amazon's book recommendations, Netflix's movie recommendations and Pandora's music recommendations. We address the problem of estimating probabilities associated with recommendation system data by using non-parametric kernel smoothing. In our estimation we interpret missing items as randomly censored observations of preference relations and obtain efficient computation schemes by using combinatorial properties of generating functions. We demonstrate our approach with several case-studies involving real world movie recommendation data. The results are comparable with state of the art techniques while also providing probabilistic preference estimates outside the scope of traditional recommender systems. C1 [Sun, Mingxuan] Georgia Inst Technol, Coll Comp, Atlanta, GA 30332 USA. [Kidwell, Paul] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Sun, MX (reprint author), Georgia Inst Technol, Coll Comp, 266 Ferst Dr, Atlanta, GA 30332 USA. EM cynthia@cc.gatech.edu NR 27 TC 4 Z9 4 U1 0 U2 8 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0035-9254 EI 1467-9876 J9 J R STAT SOC C-APPL JI J. R. Stat. Soc. Ser. C-Appl. Stat. PY 2012 VL 61 BP 471 EP 492 DI 10.1111/j.1467-9876.2011.01027.x PN 3 PG 22 WC Statistics & Probability SC Mathematics GA 926XQ UT WOS:000302866200005 ER PT S AU Mukhopadhyay, D Antonio, D Jung, IW Lopez, D AF Mukhopadhyay, D. Antonio, D. Jung, I. W. Lopez, D. BE Schenk, H Piyawattanametha, W Noell, W TI Self-sustained oscillation of MEMS torsional micromirrors SO MOEMS AND MINIATURIZED SYSTEMS XI SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on MOEMS and Miniaturized Systems XI CY JAN 24-25, 2012 CL San Francisco, CA SP SPIE, Bridger Photon, Inc, Dyoptyka, VUZIX Corp DE MEMS; micromirror; self-sustained oscillation; torsional; in-plane combdrives; synchronization AB Several applications of optical micromirrors need synchronization of its mechanical oscillation with an external control signal. Self-sustained oscillation of micromirrors is a prerequisite for achieving such synchronization. To suppress its mechanical deformation these micromirrors are operated under atmospheric or controlled pressure environment. Operation under this environment leads to increase in driving voltages to achieve required deflections. However, significant parasitic crosstalk due to these high driving voltages presents a challenge for achieving their self-sustained oscillations. In this paper, stable self-sustained oscillation of a 13.5kHz micromirror is achieved at atmospheric pressure by actively suppressing its crosstalk. Frequency stability of 7.2ppm is obtained for this micromirror's self-sustained oscillation at atmospheric pressure. C1 [Mukhopadhyay, D.; Jung, I. W.; Lopez, D.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Mukhopadhyay, D (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM dmukhopadhyay@anl.gov NR 11 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8895-4 J9 PROC SPIE PY 2012 VL 8252 AR 82520W DI 10.1117/12.906746 PG 6 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BZS19 UT WOS:000302688500028 ER PT J AU Mudalige, TK Gang, O Sherman, WB AF Mudalige, Thilak Kumara Gang, Oleg Sherman, William B. TI A zwitterion-DNA coating stabilizes nanoparticles against Mg2+ driven aggregation enabling attachment to DNA nanoassemblies SO NANOSCALE LA English DT Article ID GOLD NANOPARTICLES; NANOCOMPONENT ARRAYS; CELLULAR-AUTOMATA; MOLECULES; ORIGAMI; SURFACE; CONSTRUCTION; DESIGN; SHAPES; MOTIFS AB Plasmonics and photonics demand new methods for the controlled construction of nanoparticle (NP) arrays. Complex, low-symmetry configurations of DNA-functionalized NPs are obtained by connection to scaffolds of branched and folded DNA nanostructures. However, the stabilization of these branched structures by Mg2+ counterions also drives the uncontrolled aggregation of NPs. We demonstrate, using a two-dimensional DNA scaffold, that derivatizing gold nanoparticles (AuNPs) with zwitterionic ligands overcomes this problem. C1 [Mudalige, Thilak Kumara; Gang, Oleg; Sherman, William B.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Sherman, WB (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM wsherman@bnl.gov FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX Thanks to Peter Sun and Aaron Stein for assistance with the SEM, L. Rouhana and J. Schlenoff for helpful advice, and Philip S. Lukeman for editorial assistance. Research carried out in whole 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. NR 39 TC 2 Z9 3 U1 7 U2 23 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 J9 NANOSCALE JI Nanoscale PY 2012 VL 4 IS 9 BP 2855 EP 2858 DI 10.1039/c2nr30479a PG 4 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 926BZ UT WOS:000302807600009 PM 22473590 ER PT J AU Gelain, F Cigognini, D Caprini, A Silva, D Colleoni, B Donega, M Antonini, S Cohen, BE Vescovi, A AF Gelain, F. Cigognini, D. Caprini, A. Silva, D. Colleoni, B. Donega, M. Antonini, S. Cohen, B. E. Vescovi, A. TI New bioactive motifs and their use in functionalized self-assembling peptides for NSC differentiation and neural tissue engineering SO NANOSCALE LA English DT Article ID SPINAL-CORD-INJURY; STEM-CELL; NANOFIBER SCAFFOLDS; PROGENITOR CELLS; CANCER-CELLS; HYDROGEL; RAT; MODEL; CNS AB Developing functionalized biomaterials for enhancing transplanted cell engraftment in vivo and stimulating the regeneration of injured tissues requires a multi-disciplinary approach customized for the tissue to be regenerated. In particular, nervous tissue engineering may take a great advantage from the discovery of novel functional motifs fostering transplanted stem cell engraftment and nervous fiber regeneration. Using phage display technology we have discovered new peptide sequences that bind to murine neural stem cell (NSC)-derived neural precursor cells (NPCs), and promote their viability and differentiation in vitro when linked to LDLK12 self-assembling peptide (SAPeptide). We characterized the newly functionalized LDLK12 SAPeptides via atomic force microscopy, circular dichroism and rheology, obtaining nanostructured hydrogels that support human and murine NSC proliferation and differentiation in vitro. One functionalized SAPeptide (Ac-FAQ), showing the highest stem cell viability and neural differentiation in vitro, was finally tested in acute contusive spinal cord injury in rats, where it fostered nervous tissue regrowth and improved locomotor recovery. Interestingly, animals treated with the non-functionalized LDLK12 had an axon sprouting/regeneration intermediate between Ac-FAQ-treated animals and controls. These results suggest that hydrogels functionalized with phage-derived peptides may constitute promising biomimetic scaffolds for in vitro NSC differentiation, as well as regenerative therapy of the injured nervous system. Moreover, this multi-disciplinary approach can be used to customize SAPeptides for other specific tissue engineering applications. C1 [Gelain, F.; Cigognini, D.; Caprini, A.; Silva, D.; Antonini, S.; Vescovi, A.] AO Osped Niguarda Ca Granda, Ctr Nanomed & Tissue Engn, I-20162 Milan, Italy. [Gelain, F.; Cigognini, D.; Caprini, A.; Silva, D.; Colleoni, B.; Donega, M.; Antonini, S.; Vescovi, A.] Univ Milano Bicocca, Biotechnol & Biosci Dept, I-20126 Milan, Italy. [Gelain, F.; Vescovi, A.] IRCCS Casa Sollievo Sofferenza Opera San Pio Piet, I-71013 San Giovanni Rotondo, Italy. [Cohen, B. E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Gelain, F (reprint author), AO Osped Niguarda Ca Granda, Ctr Nanomed & Tissue Engn, I-20162 Milan, Italy. EM fabrizio.gelain@unimib.it RI Gelain, Fabrizio/K-5069-2012; OI Gelain, Fabrizio/0000-0002-2624-5853; Vescovi, Angelo Luigi/0000-0002-1742-4112 FU Fondazione Cariplo [2011-0352]; Regione Lombardia; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work has been mainly supported by Fondazione Cariplo, grant no. 2011-0352, and Regione Lombardia. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. NR 44 TC 20 Z9 22 U1 3 U2 36 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 2012 VL 4 IS 9 BP 2946 EP 2957 DI 10.1039/c2nr30220a PG 12 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 926BZ UT WOS:000302807600025 PM 22476090 ER PT S AU Bernacki, BE Kelly, JF Sheen, DM McMakin, DL Tedeschi, JR Harris, RV Mendoza, A Hall, TE Hatchell, BK Valdez, PLJ AF Bernacki, B. E. Kelly, J. F. Sheen, D. M. McMakin, D. L. Tedeschi, J. R. Harris, R. V. Mendoza, A. Hall, T. E. Hatchell, B. K. Valdez, P. L. J. BE Nelson, RL Prather, DW Schuetz, C TI Passive fully polarimetric W-band millimeter-wave imaging SO RF AND MILLIMETER-WAVE PHOTONICS II SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on RF and Millimeter-Wave Photonics II CY JAN 22, 2012 CL San Francisco, CA SP SPIE DE passive millimeter wave imaging; passive millimeter wave polarimetry; polarimetric multivariate image analysis AB We present the theory, design, and experimental results obtained from a scanning passive W-band fully polarimetric imager. Passive millimeter-wave imaging offers persistent day/nighttime imaging and the ability to penetrate dust, clouds and other obscurants, including clothing and dry soil. The single-pixel scanning imager includes both far-field and near-field fore-optics for investigation of polarization phenomena. Using both fore-optics, a variety of scenes including natural and man-made objects was imaged and these results are presented showing the utility of polarimetric imaging for anomaly detection. Analysis includes conventional Stokes-parameter based approaches as well as multivariate image analysis methods. C1 [Bernacki, B. E.; Kelly, J. F.; Sheen, D. M.; McMakin, D. L.; Tedeschi, J. R.; Harris, R. V.; Mendoza, A.; Hall, T. E.; Hatchell, B. K.; Valdez, P. L. J.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Bernacki, BE (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM bruce.bernacki@pnnl.gov NR 15 TC 0 Z9 0 U1 0 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-81948-902-9 J9 PROC SPIE PY 2012 VL 8259 AR 82590F DI 10.1117/12.909756 PG 11 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BZR30 UT WOS:000302549200013 ER PT S AU Sheen, DM Bernacki, BE McMakin, DL AF Sheen, David M. Bernacki, Bruce E. McMakin, Douglas L. BE Nelson, RL Prather, DW Schuetz, C TI Advanced millimeter-wave security portal imaging techniques SO RF AND MILLIMETER-WAVE PHOTONICS II SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on RF and Millimeter-Wave Photonics II CY JAN 22, 2012 CL San Francisco, CA SP SPIE DE Millimeter waves; imaging; personnel surveillance; personnel screening; concealed-weapon detection ID CONCEALED WEAPON DETECTION; TERAHERTZ AB Millimeter-wave (mm-wave) imaging is rapidly gaining acceptance as a security tool to augment conventional metal detectors and baggage x-ray systems for passenger screening at airports and other secured facilities. This acceptance indicates that the technology has matured; however, many potential improvements can yet be realized. The authors have developed a number of techniques over the last several years including novel image reconstruction and display techniques, polarimetric imaging techniques, array switching schemes, and high-frequency high-bandwidth techniques. All of these may improve the performance of new systems; however, some of these techniques will increase the cost and complexity of the mm-wave security portal imaging systems. Reducing this cost may require the development of novel array designs. In particular, RF photonic methods may provide new solutions to the design and development of the sequentially switched linear mm-wave arrays that are the key element in the mm-wave portal imaging systems. High-frequency, high-bandwidth designs are difficult to achieve with conventional mm-wave electronic devices, and RF photonic devices may be a practical alternative. In this paper, the mm-wave imaging techniques developed at PNNL are reviewed and the potential for implementing RF photonic mm-wave array designs is explored. C1 [Sheen, David M.; Bernacki, Bruce E.; McMakin, Douglas L.] Battelle Mem Inst, Pacific NW Natl Lab, US Dept Energy, Richland, WA 99352 USA. RP Sheen, DM (reprint author), Battelle Mem Inst, Pacific NW Natl Lab, US Dept Energy, POB 999, Richland, WA 99352 USA. EM david.sheen@pnnl.gov NR 16 TC 0 Z9 0 U1 2 U2 13 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-81948-902-9 J9 PROC SPIE PY 2012 VL 8259 AR 82590G DI 10.1117/12.910515 PG 12 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BZR30 UT WOS:000302549200014 ER PT S AU Haque, S Dion, F Frost, R Groulx, R Holland, SE Karcher, A Kolbe, WF Roe, NA Wang, G Yu, Y AF Haque, S. Dion, F. Frost, R. Groulx, R. Holland, S. E. Karcher, A. Kolbe, W. F. Roe, N. A. Wang, G. Yu, Y. BE Widenhorn, R Nguyen, V Dupret, A TI Design of Low-Noise Output Amplifiers for P-channel Charge-Coupled Devices Fabricated on High-Resistivity Silicon SO SENSORS, CAMERAS, AND SYSTEMS FOR INDUSTRIAL AND SCIENTIFIC APPLICATIONS XIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Sensors, Cameras, and Systems for Industrial and Scientific Applications XIII CY JAN 25-26, 2012 CL Burlingame, CA SP Soc Imaging Sci & Technol (IS&T), SPIE DE Charge-coupled device; buried contact; noise; source follower; high-resistivity silicon ID MOSFET; MODEL AB We describe the design and optimization of low-noise, single-stage output amplifiers for p-channel charge-coupled devices (CCDs) used for scientific applications in astronomy and other fields. The CCDs are fabricated on high-resistivity, 4000-5000 Omega-cm, n-type silicon substrates. Single-stage amplifiers with different output structure designs and technologies have been characterized. The standard output amplifier is designed with an n(+) polysilicon gate that has a metal connection to the sense node. In an effort to lower the output amplifier readout noise by minimizing the capacitance seen at the sense node, buried-contact technology has been investigated. In this case, the output transistor has a p(+) polysilicon gate that connects directly to the p(+) sense node. Output structures with buried-contact areas as small as 2 mu m x 2 mu m are characterized. In addition, the geometry of the source-follower transistor was varied, and we report test results on the conversion gain and noise of the various amplifier structures. By use of buried-contact technology, better amplifier geometry, optimization of the amplifier biases and improvements in the test electronics design, we obtain a 45% reduction in noise, corresponding to 1.7 e(-) rms at 70 kpixels/sec. C1 [Haque, S.; Holland, S. E.; Karcher, A.; Kolbe, W. F.; Roe, N. A.; Wang, G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Haque, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM SHaque@lbl.gov RI Holland, Stephen/H-7890-2013 NR 23 TC 3 Z9 3 U1 0 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-81948-945-6 J9 PROC SPIE PY 2012 VL 8298 AR 82980X DI 10.1117/12.905460 PG 12 WC Engineering, Electrical & Electronic; Optics; Imaging Science & Photographic Technology SC Engineering; Optics; Imaging Science & Photographic Technology GA BZR23 UT WOS:000302533800031 ER PT S AU Kaehler, R Abel, T AF Kaehler, Ralf Abel, Tom BE Woods, AJ Holliman, NS Favalora, GE TI Interactive Stereoscopic Visualization of Large-Scale Astrophysical Simulations SO STEREOSCOPIC DISPLAYS AND APPLICATIONS XXIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Stereoscopic Displays and Applications XXIII (SD and A)/IS and T/SPIE Electronic Imaging - Science and Technology Symposium CY JAN 23-25, 2012 CL Burlingame, CA SP Soc Imaging Sci & Technol (IS&T), SPIE, IMAX, NVIDIA, Qualcomm, Technicolor, DepthQ Stereoscop, ELDIM, River Valley TV, 3Droundabout, Veritas Visus, Christie, Visitech 3D, Strong/MDI Screen Syst, Fakespace Labs, Sony, JVC Profess, Dimens 3 DE Scientific Visualization; Astrophysics; Stereoscopic Rendering; Direct Volume Rendering AB In the last decades three-dimensional, time-dependent numerical simulations have become a standard tool in astrophysics and cosmology. This gave rise to a growing demand for analysis methods that are tailored to this type of simulation data, for example high-quality visualization approaches such as direct volume rendering and the display of stream lines. The modelled phenomena in numerical astrophysics usually involve complex spatial and temporal structures, and stereoscopic display techniques have proven to be particularly beneficial to clarify the spatial relationships of the relevant features. In this paper we present a flexible software framework for interactive stereoscopic visualizations of large time-dependent, three-dimensional astrophysical and cosmological simulation datasets. It is designed to enable fast and intuitive creation of complete rendering workflows, from importing datasets, the definition of various parameters, including camera paths and stereoscopic settings, to the storage of the final images in various output formats. It leverages the power of modern graphics processing units (GPUs) and supports high-quality floating-point precision throughout the whole rendering pipeline. All functionality is scriptable through Javascript. We give several application examples, including sequences produced for a number of planetarium shows. C1 [Kaehler, Ralf; Abel, Tom] SLAC, KIPAC, Menlo Pk, CA USA. RP Kaehler, R (reprint author), SLAC, KIPAC, 2575 Sand Hill Rd, Menlo Pk, CA USA. EM kaehler@slac.stanford.edu; tabel@slac.stanford.edu NR 9 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8935-7 J9 PROC SPIE PY 2012 VL 8288 AR 82882O DI 10.1117/12.909258 PG 8 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BZR38 UT WOS:000302558300091 ER PT J AU Kuvychko, IV Whitaker, JB Larson, BW Folsom, TC Shustova, NB Avdoshenko, SM Chen, YS Wen, H Wang, XB Dunsch, L Popov, AA Boltalina, OV Strauss, SH AF Kuvychko, Igor V. Whitaker, James B. Larson, Bryon W. Folsom, Travis C. Shustova, Natalia B. Avdoshenko, Stanislav M. Chen, Yu-Sheng Wen, Hui Wang, Xue-Bin Dunsch, Lothar Popov, Alexey A. Boltalina, Olga V. Strauss, Steven H. TI Substituent effects in a series of 1,7-C-60(R-F)(2) compounds (R-F = CF3, C2F5, n-C3F7, i-C3F7, n-C4F9, s-C4F9, n-C8F17): electron affinities, reduction potentials and E(LUMO) values are not always correlated SO CHEMICAL SCIENCE LA English DT Article ID GLASS-TRANSITION TEMPERATURE; TRIFLUOROMETHYL DERIVATIVES; PERFLUOROALKYL IODIDES; STRUCTURE ELUCIDATION; MOLECULAR-STRUCTURES; RADICAL-ANIONS; X-RAY; FULLERENES; CONSTANTS; DFT AB A series of seven structurally-similar compounds with different pairs of R-F groups were prepared, characterized spectroscopically, and studied by electrochemical methods (cyclic and square-wave voltammetry), low-temperature anion photoelectron spectroscopy, and DFT calculations (five of the compounds are reported here for the first time). This is the first time that a set of seven R-F groups have been compared with respect to their relative effects on E-1/2(0/-), electron affinity (EA), and the DFT-calculated LUMO energy. The compounds, 1,7-C-60(R-F)(2) (R-F = CF3, C2F5, i-C3F7, n-C3F7, s-C4F9, n-C4F9 and n-C8F21), were found to have statistically different electron affinities (EA), at the +/- 10 meV level of uncertainty, but virtually identical first reduction potentials, at the +/- 10 mV level of uncertainty. The lack of a correlation between EA and E-1/2(0/-), and between E(LUMO) and E-1/2(0/-), for such similar compounds is unprecedented and suggests that explanations for differences in figures of merit for materials and/or devices that are based on equating easily measurable E-1/2(0/-) values with EAs or E(LUMO) values should be viewed with caution. The solubilities of the seven compounds in toluene varied by nearly a factor of six, but in an unpredictable way, with the C2F5 and s-C4F9 compounds being the most soluble and the i-C3F7 compound being the least soluble. The effects of the different R-F groups on EAs, E(LUMO) values, and solubilities should help fluorine chemists choose the right R-F group to design new materials with improved morphological, electronic, optical, and/or magnetic properties. C1 [Wen, Hui; Wang, Xue-Bin] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA. [Kuvychko, Igor V.; Whitaker, James B.; Larson, Bryon W.; Folsom, Travis C.; Shustova, Natalia B.; Boltalina, Olga V.; Strauss, Steven H.] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. [Avdoshenko, Stanislav M.] Tech Univ Dresden, Inst Mat Sci, D-01062 Dresden, Germany. [Chen, Yu-Sheng] Univ Chicago, Adv Photon Source, ChemMatCARS Beam Line, Argonne, IL 60439 USA. [Wen, Hui; Wang, Xue-Bin] Washington State Univ, Dept Phys, Richland, WA 99354 USA. [Dunsch, Lothar; Popov, Alexey A.] Liebniz Inst Solid State & Mat Res, Dept Electrochem & Conducting Polymers, D-01069 Dresden, Germany. RP Wang, XB (reprint author), Pacific NW Natl Lab, Div Chem & Mat Sci, MS K8-88,POB 999, Richland, WA 99352 USA. EM xuebin.wang@pnl.gov; l.dunsch@ifw-dresden.de; a.popov@ifw-dresden.de; olga.boltalina@colostate.edu; steven.strauss@colostate.edu RI Avdoshenko, Stanislav/G-2578-2010; Popov, Alexey/A-9937-2011; OI Avdoshenko, Stanislav/0000-0001-5839-3079; Popov, Alexey/0000-0002-7596-0378; Shustova, Natalia/0000-0003-3952-1949 FU U.S. NSF [CHE-0707223, CHE-1012468, CHE-0822838]; Colorado State University Research Foundation; U.S. Department of Energy (DOE), Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences; DOE's Office of Biological and Environmental Research at Pacific Northwest National Laboratory; PNNL; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; The AvH Foundation; The Erasmus Mundus Program External Co-operation [EM ECW-L04 TUD 08-11]; The Electrochemical Society FX We thank U.S. NSF (CHE-0707223, CHE-1012468), and the Colorado State University Research Foundation for generous support. The PES work was supported by the U.S. Department of Energy (DOE), Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences and was performed at the EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated for DOE by Battelle. H. W. acknowledges a PNNL alternate sponsered fellowship. ChemMatCARS Sector 15 is principally supported by the U. S. NSF under grant number 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. The AvH Foundation is acknowledged for financial support to A. A. P., J. B. W. and O. V. B. The Erasmus Mundus Program External Co-operation (EM ECW-L04 TUD 08-11) is acknowledged for financial support to S. M. A.; J. B. W. thanks The Electrochemical Society for an F. M. Beckett Summer Fellowship. The Computational Center at Moscow State University is acknowledged for computer time on the "Chebyshev SKIF-MSU'' supercomputer. The authors also thank the Center for Information Services and High Performance Computing (ZIH) at TU Dresden for computer time on its clusters. We thank Prof. G. Cuniberti for support and encouragement. The technical assistance of U. Nitzsche with local computer resources at IFW Dresden is highly appreciated. Last, but not least, we thank D. J. Burton, W. R. Dolbier, J. A. Gladysz, V. Gouverneur, D. M. Lemal, D. O'Hagan, S. Prakash, K. Seppelt, J. S. Thrasher, and Y. L. Yagupolskii for helpful discussions. NR 54 TC 16 Z9 16 U1 1 U2 32 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 J9 CHEM SCI JI Chem. Sci. PY 2012 VL 3 IS 5 BP 1399 EP 1407 DI 10.1039/c2sc01133f PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA 919JA UT WOS:000302319000004 ER PT J AU Stavila, V Volponi, J Katzenmeyer, AM Dixon, MC Allendorf, MD AF Stavila, Vitalie Volponi, Joanne Katzenmeyer, Aaron M. Dixon, Matthew C. Allendorf, Mark D. TI Kinetics and mechanism of metal-organic framework thin film growth: systematic investigation of HKUST-1 deposition on QCM electrodes SO CHEMICAL SCIENCE LA English DT Article ID ATOMIC-FORCE MICROSCOPY; LIQUID-PHASE EPITAXY; SELF-ASSEMBLED MONOLAYERS; BY-STEP ROUTE; SURFACE-STRUCTURE; ORIENTED GROWTH; ALPHA-ALUMINA; CU-3(BTC)(2); ADSORPTION; RESOLUTION AB We describe a systematic investigation of the factors controlling step-by-step growth of the metalorganic framework (MOF) [Cu-3(btc)(2)(H2O)(3)]center dot xH(2)O (also known as HKUST-1), using quartz crystal microbalance (QCM) electrodes as an in situ probe of the reaction kinetics and mechanism. Electrodes coated with silica, alumina and gold functionalized with OH- and COOH-terminated self-assembled monolayers (SAMs) were employed to determine the effects of surface properties on nucleation. Deposition rates were measured using the high sensitivity available from QCM-D (D dissipation) techniques to determine rate constants in the early stage of the process. Films were characterized using grazing incidence XRD, SEM, AFM, profilometry and reflection-absorption IR spectroscopy. The effects of reaction time, concentration, temperature and substrate on the deposition rates, film crystallinity and surface morphology were evaluated. The initial growth step, in which the surface is exposed to copper ions (in the form of an ethanolic solution of copper(II) acetate) is fast and independent of temperature, after which all subsequent steps are thermally activated over the temperature range 22-62 degrees C. Using these data, we propose a kinetic model for the Cu-3(btc)(2) growth on surfaces that includes rate constants for the individual steps. The magnitude of the activation energies, in particular the large entropy decrease, suggests an associative reaction with a tight transition state. The measured activation energies for the step-by-step MOF growth are an order of magnitude lower than the value previously reported for bulk Cu-3(btc)(2) crystals. Finally, the results of this investigation demonstrate that the QCM method is a powerful tool for quantitative, in situ monitoring of MOF growth in real time. C1 [Stavila, Vitalie; Volponi, Joanne; Katzenmeyer, Aaron M.; Allendorf, Mark D.] Sandia Natl Labs, Livermore, CA 94551 USA. [Dixon, Matthew C.] Biolin Sci Inc, Linthicum Hts, MD 21090 USA. RP Stavila, V (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM vnstavi@sandia.gov; mdallen@sandia.gov RI Stavila, Vitalie/B-6464-2008; Hu, Xiaojuan/C-4383-2014; Katzenmeyer, Aaron/F-7961-2014 OI Stavila, Vitalie/0000-0003-0981-0432; Katzenmeyer, Aaron/0000-0002-5755-8537 FU Sandia Laboratory; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors would like to thank Jeff Chames for his skilful technical assistance. We also would like to thank John J. Perry IV for help with the graphical representation of the proposed growth model and useful discussions. We gratefully acknowledge financial support from Sandia Laboratory Directed Research and Development Program. 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 56 TC 62 Z9 62 U1 19 U2 184 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 J9 CHEM SCI JI Chem. Sci. PY 2012 VL 3 IS 5 BP 1531 EP 1540 DI 10.1039/c2sc20065a PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA 919JA UT WOS:000302319000023 ER PT J AU Bataineh, H Pestovsky, O Bakac, A AF Bataineh, Hajem Pestovsky, Oleg Bakac, Andreja TI pH-induced mechanistic changeover from hydroxyl radicals to iron(IV) in the Fenton reaction SO CHEMICAL SCIENCE LA English DT Article ID ZERO-VALENT IRON; REAGENT GENERATION; AS(III) OXIDATION; AERATED WATER; HYDROGEN-PEROXIDE; AQUEOUS-SOLUTION; ZEROVALENT IRON; SOLVENT WATER; ATOM TRANSFER; FERRYL ION AB A major pathway in the reaction between Fe(II) and H2O2 at pH 6-7 in non-coordinating buffers exhibits inverse kinetic dependence on [H+] and leads to oxidation of dimethyl sulfoxide (DMSO) to dimethyl sulfone (DMSO2). This step regenerates Fe(II) and makes the oxidation of DMSO catalytic, a finding that strongly supports Fe(IV) as a Fenton intermediate at near-neutral pH. This Fe(IV) is a less efficient oxidant for DMSO at pH 6-7 than is (H2O)(5)FeO2+, generated by ozone oxidation of Fe(H2O)(6)(2+), in acidic solutions. Large concentrations of DMSO are needed to achieve significant turnover numbers at pH >= 6 owing to the rapid competing reaction between Fe(II) and Fe(IV) that leads to irreversible loss of the catalyst. At pH 6 and <= 0.02 mM Fe(II), the ratio of apparent rate constants for the reactions of Fe(IV) with DMSO and with Fe(II) is similar to 10(4). The results at pH 6-7 stand in stark contrast with those reported previously in acidic solutions where the Fenton reaction generates hydroxyl radicals. Under those conditions, DMSO is oxidized stoichiometrically to methylsulfinic acid and ethane. This path still plays a role (1-10%) at pH 6-7. C1 [Bataineh, Hajem; Pestovsky, Oleg; Bakac, Andreja] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. RP Pestovsky, O (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA. EM pvp@ameslab.gov; akac@ameslab.gov FU U.S. Department of Energy [DE-AC02-07CH11358] FX This manuscript has been authored under Contract No. DE-AC02-07CH11358 with the U.S. Department of Energy. NR 52 TC 53 Z9 53 U1 10 U2 95 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 J9 CHEM SCI JI Chem. Sci. PY 2012 VL 3 IS 5 BP 1594 EP 1599 DI 10.1039/c2sc20099f PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 919JA UT WOS:000302319000031 ER PT J AU Bajwa, SE Storr, TE Hatcher, LE Williams, TJ Baumann, CG Whitwood, AC Allan, DR Teat, SJ Raithby, PR Fairlamb, IJS AF Bajwa, Somia E. Storr, Thomas E. Hatcher, Lauren E. Williams, Thomas J. Baumann, Christoph G. Whitwood, Adrian C. Allan, David R. Teat, Simon J. Raithby, Paul R. Fairlamb, Ian J. S. TI On the appearance of nitrite anion in [PdX(OAc)L-2] and [Pd(X)(C boolean AND N)L] syntheses (X = OAc or NO2): photocrystallographic identification of metastable Pd(eta(1)-ONO)(C boolean AND N)PPh3 SO CHEMICAL SCIENCE LA English DT Article ID CROSS-COUPLING REACTIONS; DIRECT ARYLATION; REACTIVITY; CATALYSTS; HALIDE; NUCLEOSIDES; COMPLEXES; PALLADIUM; NITRATE; DESIGN AB Pd-3(OAc)(5)NO2, an impurity in "Pd(OAc)(2)" {formally Pd-3(OAc)(6)}, emerges as a serious issue in the synthesis of pure Pd-II complexes derived from Pd(OAc)(2), for example in our C-H activation precatalyst, Pd(OAc)(2)(pip)(2) (pip piperidine). A previous proposal that nitrite anion can be formed by oxidation of CH3CN by metallic Pd and air, leading to cyclo(ortho)palladated complexes containing nitrite anion, e.g. Pd(NO2)(C boolean AND N) L (C boolean AND N = papaverine; L = CH3CN or DMSO) can be explained by Pd-3(OAc)(5)NO2 acting as the nitrite source. Finally, photocrystallographic metastable linkage isomerisation and complete conversion to an oxygen-bound nitrito complex Pd(eta(1)-ONO)(C boolean AND N)PPh3 has been observed. C1 [Hatcher, Lauren E.; Raithby, Paul R.] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England. [Bajwa, Somia E.; Storr, Thomas E.; Williams, Thomas J.; Whitwood, Adrian C.; Fairlamb, Ian J. S.] Univ York, Dept Chem, York YO10 5DD, N Yorkshire, England. [Storr, Thomas E.; Baumann, Christoph G.] Univ York, Dept Biol, York YO10 5DD, N Yorkshire, England. [Allan, David R.] Diamond Light Source Ltd, Didcot OX11 0DE, Oxon, England. [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Raithby, PR (reprint author), Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England. EM p.r.raithby@bath.ac.uk; ian.fairlamb@york.ac.uk RI Williams, Thomas/E-8078-2011; Raithby, Paul/N-7997-2014 OI Williams, Thomas/0000-0002-9319-1701; Raithby, Paul/0000-0002-2944-0662 FU Royal Society; EPSRC; Diamond Light Source Ltd; Advanced Light Source; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Professor Melanie Sanford (University of Michigan, USA) and Dr. Christopher Richards (UEA, UK) are thanked for discussions. We gratefully acknowledge Dr. Tony Wild for his financial support of a PhD studentship (to S. E. B.). The Royal Society and EPSRC (T. E. S. and T. J. W. PhD studentships) are acknowledged for funding. We also thank Diamond Light Source Ltd and the Advanced Light Source for the award of beamtime. 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. P. R. R. is also grateful to the EPSRC for the award of a Senior Fellowship. NR 29 TC 24 Z9 24 U1 1 U2 23 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 J9 CHEM SCI JI Chem. Sci. PY 2012 VL 3 IS 5 BP 1656 EP 1661 DI 10.1039/c2sc01050j PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 919JA UT WOS:000302319000041 ER PT S AU Anderson, HS Gupta, MR Hardeberg, J AF Anderson, Hyrum S. Gupta, Maya R. Hardeberg, Jon BE Bouman, CA Pollak, I Wolfe, PJ TI Subjective evaluations of example-based, total variation, and joint regularization for image processing SO COMPUTATIONAL IMAGING X SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Computational Imaging X CY JAN 23-24, 2012 CL Burlingame, CA SP Soc Imaging Sci & Technol (IS&T), SPIE DE subjective evaluation; deblurring; image quality metrics ID SUPERRESOLUTION; MINIMIZATION; INFORMATION; ALGORITHM; QUALITY AB We report on subjective experiments comparing example-based regularization, total variation regularization, and the joint use of both regularizers. We focus on the noisy deblurring problem, which generalizes image superresolution and denoising. Controlled subjective experiments suggest that joint example-based regularization and total variation regularization can provide subjective gains over total regularization alone, particularly when the example images contain similar structural elements as the test image. We also investigate whether the regularization parameters can be trained by cross-validation, and we compare the reconstructions using crossvalidation judgments made by humans or by fully automatic image quality metrics. Experiments showed that of five image quality metrics tested, the structural similarity index (SSIM) correlates best with human judgement of image quality, and can be profitably used to cross-validate regularization parameters. However, there is a significant quality gap between images restored using human or automatic parameter cross-validation. C1 [Anderson, Hyrum S.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Anderson, HS (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. EM hander@sandia.gov NR 27 TC 0 Z9 0 U1 0 U2 2 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-81948-943-2 J9 PROC SPIE PY 2012 VL 8296 AR 82960S DI 10.1117/12.917710 PG 14 WC Computer Science, Artificial Intelligence; Engineering, Electrical & Electronic; Optics; Imaging Science & Photographic Technology SC Computer Science; Engineering; Optics; Imaging Science & Photographic Technology GA BZR22 UT WOS:000302533300016 ER PT S AU Santos-Villalobos, HJ Bingham, PR AF Santos-Villalobos, Hector J. Bingham, Philip R. BE Bouman, CA Pollak, I Wolfe, PJ TI Non-Uniform Contrast and Noise Correction for Coded Source Neutron Imaging SO COMPUTATIONAL IMAGING X SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Computational Imaging X CY JAN 23-24, 2012 CL Burlingame, CA SP Soc Imaging Sci & Technol (IS&T), SPIE DE Neutron Imaging; Coded Source Imaging; Coded Apertures; Reconstruction Algorithms ID UNIFORMLY REDUNDANT ARRAYS; RECONSTRUCTION METHODS; MAXIMUM-LIKELIHOOD; BINARY ARRAYS; CAMERAS AB Since the first application of neutron radiography in the 1930s, the field of neutron radiography has matured enough to develop several applications. However, advances in the technology are far from concluded. In general, the resolution of scintillator-based detection systems is limited to the 10 mu m range, and the relatively low neutron count rate of neutron sources compared to other illumination sources restricts time resolved measurement. One path toward improved resolution is the use of magnification; however, to date neutron optics are inefficient, expensive, and difficult to develop. There is a clear demand for cost-effective scintillator-based neutron imaging systems that achieve resolutions of 1 mu m or less. Such imaging system would dramatically extend the application of neutron imaging. For such purposes a coded source imaging system is under development. The current challenge is to reduce artifacts in the reconstructed coded source images. Artifacts are generated by non-uniform illumination of the source, gamma rays, dark current at the imaging sensor, and system noise from the reconstruction kernel. In this paper, we describe how to pre-process the coded signal to reduce noise and non-uniform illumination, and how to reconstruct the coded signal with three reconstruction methods correlation, maximum likelihood estimation, and algebraic reconstruction technique. We illustrates our results with experimental examples. C1 [Santos-Villalobos, Hector J.; Bingham, Philip R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Santos-Villalobos, HJ (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM hsantos@ornl.gov; bing-hampr@ornl.gov NR 22 TC 0 Z9 0 U1 0 U2 5 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-81948-943-2 J9 PROC SPIE PY 2012 VL 8296 AR 82960P DI 10.1117/12.913150 PG 12 WC Computer Science, Artificial Intelligence; Engineering, Electrical & Electronic; Optics; Imaging Science & Photographic Technology SC Computer Science; Engineering; Optics; Imaging Science & Photographic Technology GA BZR22 UT WOS:000302533300014 ER PT J AU Weiss, CJ Groves, AN Mock, MT Dougherty, WG Kassel, WS Helm, ML DuBois, DL Bullock, RM AF Weiss, Charles J. Groves, Amy N. Mock, Michael T. Dougherty, William G. Kassel, W. Scott Helm, Monte L. DuBois, Daniel L. Bullock, R. Morris TI Synthesis and reactivity of molybdenum and tungsten bis(dinitrogen) complexes supported by diphosphine chelates containing pendant amines SO DALTON TRANSACTIONS LA English DT Article ID DINITROGEN COMPLEXES; CATALYTIC-REDUCTION; DIAZENIDO-COMPLEXES; NITROGEN-FIXATION; CRYSTAL-STRUCTURE; AMMONIA; LIGANDS; CHEMISTRY; MECHANISM; ELECTROCHEMISTRY AB Molybdenum and tungsten bis(dinitrogen) complexes of the formula M(N-2)(2)(PNP)(2) (M = Mo and W) and W(N-2)(2)(dppe)(PNP), supported by diphosphine ligands containing a pendant amine of the formula (CH2PR2)(2)NR' = (PNPR)-N-R-P-R' (R = Et, Ph; R' = Me, Bn), have been prepared by Mg reduction of metal halides under an N-2 atmosphere. The complexes have been characterized by NMR and IR spectroscopy, X-ray crystallography, and cyclic voltammetry. Reactivity of the target Mo and W bis(dinitrogen) compounds with CO results in the formation of dicarbonyl complexes. C1 [Weiss, Charles J.; Groves, Amy N.; Mock, Michael T.; Helm, Monte L.; DuBois, Daniel L.; Bullock, R. Morris] Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Richland, WA 99352 USA. [Dougherty, William G.; Kassel, W. Scott] Villanova Univ, Dept Chem, Villanova, PA 19085 USA. [Helm, Monte L.] Ft Lewis Coll, Dept Chem, Durango, CO 81301 USA. RP Mock, MT (reprint author), Pacific NW Natl Lab, Ctr Mol Electrocatalysis, POB 999, Richland, WA 99352 USA. EM michael.mock@pnnl.gov; morris.bullock@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 [FWP 56073] FX This material is based upon work 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, under FWP 56073. Pacific Northwest National Laboratory is operated by Battelle for DOE. NR 52 TC 18 Z9 18 U1 1 U2 28 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 J9 DALTON T JI Dalton Trans. PY 2012 VL 41 IS 15 BP 4517 EP 4529 DI 10.1039/c2dt12224c PG 13 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 914NA UT WOS:000301955900030 PM 22344347 ER PT J AU Jansson, JK Neufeld, JD Moran, MA Gilbert, JA AF Jansson, Janet K. Neufeld, Josh D. Moran, Mary Ann Gilbert, Jack A. TI Omics for understanding microbial functional dynamics SO ENVIRONMENTAL MICROBIOLOGY LA English DT Letter ID METAPROTEOMICS; TRANSCRIPTOME; DISEASE; OCEAN; DNA C1 [Jansson, Janet K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Neufeld, Josh D.] Univ Waterloo, Dept Biol, Waterloo, ON N2L 3G1, Canada. [Moran, Mary Ann] Univ Georgia, Dept Marine Sci, Athens, GA 30602 USA. [Gilbert, Jack A.] Argonne Natl Lab, Argonne, IL 60439 USA. [Gilbert, Jack A.] Univ Chicago, Dept Ecol & Evolut, Chicago, IL 60637 USA. RP Jansson, JK (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM jrjansson@lbl.gov OI Moran, Mary Ann/0000-0002-0702-8167 NR 14 TC 24 Z9 24 U1 6 U2 49 PU WILEY-BLACKWELL PI MALDEN PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA SN 1462-2912 J9 ENVIRON MICROBIOL JI Environ. Microbiol. PD JAN PY 2012 VL 14 IS 1 SI SI BP 1 EP 3 DI 10.1111/j.1462-2920.2011.02518.x PG 3 WC Microbiology SC Microbiology GA 922HV UT WOS:000302538900001 PM 21651688 ER PT J AU Hodkinson, BP Gottel, NR Schadt, CW Lutzoni, F AF Hodkinson, Brendan P. Gottel, Neil R. Schadt, Christopher W. Lutzoni, Francois TI Photoautotrophic symbiont and geography are major factors affecting highly structured and diverse bacterial communities in the lichen microbiome SO ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID ACCELERATED EVOLUTION; PHYLOGENETIC ANALYSES; SEQUENCES; FUNGI; GENE; REVEALS; ABILITY AB Although common knowledge dictates that the lichen thallus is formed solely by a fungus (mycobiont) that develops a symbiotic relationship with an alga and/or cyanobacterium (photobiont), the non-photoautotrophic bacteria found in lichen microbiomes are increasingly regarded as integral components of lichen thalli. For this study, comparative analyses were conducted on lichen-associated bacterial communities to test for effects of photobionttypes (i.e. green algal vs. cyanobacterial), mycobionttypes and large-scale spatial distances (from tropical to arctic latitudes). Amplicons of the 16S (SSU) rRNA gene were examined using both Sanger sequencing of cloned fragments and barcoded pyrosequencing. Rhizobiales is typically the most abundant and taxonomically diverse order in lichen microbiomes; however, overall bacterial diversity in lichens is shown to be much higher than previously reported. Members of Acidobacteriaceae, Acetobacteraceae, Brucellaceae and sequence group LAR1 are the most commonly found groups across the phylogenetically and geographically broad array of lichens examined here. Major bacterial community trends are significantly correlated with differences in large-scale geography, photobiont-type and mycobiont-type. The lichen as a microcosm represents a structured, unique microbial habitat with greater ecological complexity and bacterial diversity than previously appreciated and can serve as a model system for studying larger ecological and evolutionary principles. C1 [Hodkinson, Brendan P.] New York Bot Garden, Int Plant Sci Ctr, Bronx, NY 10458 USA. [Gottel, Neil R.; Schadt, Christopher W.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Schadt, Christopher W.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37796 USA. [Lutzoni, Francois] Duke Univ, Dept Biol, Durham, NC 27708 USA. RP Hodkinson, BP (reprint author), New York Bot Garden, Int Plant Sci Ctr, Bronx, NY 10458 USA. EM brendan.hodkinson@gmail.com RI Schadt, Christopher/B-7143-2008 OI Schadt, Christopher/0000-0001-8759-2448 FU National Science Foundation [DEB-1011504, DEB-0640956]; James B. Duke Fellowship for Graduate Study; Keever Endowment; Duke Graduate International Research Travel Award; Explorers Club Diversa Awards; Christiane and Christopher Tyson OTS Research Fellowship; Lewis and Clark Fund for Exploration; Field Research Grant; Duke Chapter of Sigma Xi; Mycological Society of America FX We would like to thank Lisa Bukovnik for technical assistance with DNA sequencing, Rytas Vilgalys, Jonathan Olson, Amy Schmid, Bill Morris and Betsy Arnold for valuable guidance, and Bernie Ball, Ester Gaya, Jolanta Miadlikowska, Kathryn Picard, Tami McDonald, Daniele Armaleo, Terri Porter, Greg Bonito, Jason Jackson, Anthony Amend, Alexis Stamatakis, Tom Gihring, Scott Bates, Greg Wray, Jana U'Ren, Kacper Skakuj and Molly McMullen, all of whom have provided important research assistance. Sarah Hodkinson is thanked for support, field assistance and resource retrieval. This work was supported in part by a Doctoral Dissertation Improvement Grant (DEB-1011504) from the National Science Foundation, a James B. Duke Fellowship for Graduate Study, Duke Biology Grants-in-Aid from the Keever Endowment, a Duke Graduate International Research Travel Award, Explorers Club Diversa Awards, a Christiane and Christopher Tyson OTS Research Fellowship, a Lewis and Clark Fund for Exploration and Field Research Grant, a Sally Hughes-Schrader Travel Grant from the Duke Chapter of Sigma Xi, a Sigma Xi Grant-In-Aid of Research, and a Mycological Society of America Graduate Fellowship to BPH. Travel to Alaska was financed in part by a National Science Foundation award (DEB-0640956) to FL. This project was also funded in part by a subcontract (112442) to Daniele Armaleo, Fred Dietrich and FL as part of the Pacific Northwest National Laboratory (PNNL) foundational scientific focus area (FSFA) under DOE-BER's genomic sciences program in collaboration with Scott Baker and Jon Magnuson. The participation of CWS and NG was similarly supported by the DOE-BER scientific focus area on Plant-Microbe Interfaces (http://pmi.ornl.gov) at Oak Ridge National Laboratory (ORNL). This work would not have been possible without the Duke Shared Cluster Resource (DSCR) and outstanding services provided by John Pormann and Tom Milledge. NR 57 TC 51 Z9 54 U1 2 U2 44 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1462-2912 J9 ENVIRON MICROBIOL JI Environ. Microbiol. PD JAN PY 2012 VL 14 IS 1 SI SI BP 147 EP 161 DI 10.1111/j.1462-2920.2011.02560.x PG 15 WC Microbiology SC Microbiology GA 922HV UT WOS:000302538900013 PM 21906220 ER PT J AU Miller, MEB Yeoman, CJ Chia, N Tringe, SG Angly, FE Edwards, RA Flint, HJ Lamed, R Bayer, EA White, BA AF Miller, Margret E. Berg Yeoman, Carl J. Chia, Nicholas Tringe, Susannah G. Angly, Florent E. Edwards, Robert A. Flint, Harry J. Lamed, Raphael Bayer, Edward A. White, Bryan A. TI Phage-bacteria relationships and CRISPR elements revealed by a metagenomic survey of the rumen microbiome SO ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID HORIZONTAL GENE-TRANSFER; GENOME SEQUENCE; ANTIBIOTIC-RESISTANCE; PHOTOSYNTHESIS GENES; GEL-ELECTROPHORESIS; VIRAL COMMUNITIES; RAST SERVER; DIVERSITY; VIRUSES; ECOLOGY AB Viruses are the most abundant biological entities on the planet and play an important role in balancing microbes within an ecosystem and facilitating horizontal gene transfer. Although bacteriophages are abundant in rumen environments, little is known about the types of viruses present or their interaction with the rumen microbiome. We undertook random pyrosequencing of virus-enriched metagenomes (viromes) isolated from bovine rumen fluid and analysed the resulting data using comparative metagenomics. A high level of diversity was observed with up to 28 000 different viral genotypes obtained from each environment. The majority (similar to 78%) of sequences did not match any previously described virus. Prophages outnumbered lytic phages approximately 2: 1 with the most abundant bacteriophage and prophage types being associated with members of the dominant rumen phyla (Firmicutes and Proteobacteria). Metabolic profiling based on SEED subsystems revealed an enrichment of sequences with putative functional roles in DNA and protein metabolism, but a surprisingly low proportion of sequences assigned to carbohydrate and amino acid metabolism. We expanded our analysis to include previously described metagenomic data and 14 reference genomes. Clustered regularly interspaced short palindromic repeats (CRISPR) were detected in most of the microbial genomes, suggesting previous interactions between viral and microbial communities. C1 [Miller, Margret E. Berg; Yeoman, Carl J.; Chia, Nicholas; White, Bryan A.] Univ Illinois, Inst Genom Biol, Urbana, IL 61801 USA. [Chia, Nicholas] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Tringe, Susannah G.] US DOE, Joint Genome Inst, Walnut Creek, CA 94598 USA. [Angly, Florent E.] Univ Queensland, Australian Ctr Ecogenom, St Lucia, Qld, Australia. [Edwards, Robert A.] San Diego State Univ, Dept Comp Sci, San Diego, CA 92182 USA. [Flint, Harry J.] Univ Aberdeen, Microbial Ecol Grp, Rowett Inst Nutr & Hlth, Aberdeen, Scotland. [Lamed, Raphael] Tel Aviv Univ, Dept Mol Microbiol & Biotechnol, Ramat Aviv, Israel. [Bayer, Edward A.] Weizmann Inst Sci, Dept Biol Chem, IL-76100 Rehovot, Israel. RP White, BA (reprint author), Univ Illinois, Inst Genom Biol, 1206 W Gregory Dr, Urbana, IL 61801 USA. EM bwhite44@illinois.edu RI Angly, Florent/A-7717-2011; OI Angly, Florent/0000-0002-8999-0738; Tringe, Susannah/0000-0001-6479-8427 FU Office of Science of the US Department of Energy [DE-AC02-05CH11231]; United States-Israel Binational Science Foundation (BSF), Jerusalem, Israel FX The work conducted by the US Department of Energy Joint Genome Institute is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. Parts of this work were supported by grants from the United States-Israel Binational Science Foundation (BSF), Jerusalem, Israel. The Ruminococcus sp. 18P13 and R. flavefaciens 007 genome sequences were provided by the Pathogen Genomics group at the Wellcome Trust Sanger Institute and can be obtained from http://www.sanger.ac.uk/resources/downloads/bacteria/. The authors thank Charu Gupta Kumar for her help with the R. flavefaciens 17 genome assembly. NR 71 TC 30 Z9 31 U1 5 U2 48 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 2012 VL 14 IS 1 SI SI BP 207 EP 227 DI 10.1111/j.1462-2920.2011.02593.x PG 21 WC Microbiology SC Microbiology GA 922HV UT WOS:000302538900017 ER PT J AU Bonfils, CJW Phillips, TJ Lawrence, DM Cameron-Smith, P Riley, WJ Subin, ZM AF Bonfils, C. J. W. Phillips, T. J. Lawrence, D. M. Cameron-Smith, P. Riley, W. J. Subin, Z. M. TI On the influence of shrub height and expansion on northern high latitude climate SO ENVIRONMENTAL RESEARCH LETTERS LA English DT Article DE greening; climate change; shrub; land-atmosphere interactions; Arctic ID ENVIRONMENTAL-CHANGE; ARCTIC VEGETATION; MOISTURE-CONTENT; SNOW-COVER; TUNDRA; ALASKA; FEEDBACKS; TRENDS; SUMMERS AB There is a growing body of empirical evidence documenting the expansion of shrub vegetation in the circumpolar Arctic in response to climate change. Here, we conduct a series of idealized experiments with the Community Climate System Model to analyze the potential impact on boreal climate of a large-scale tundra-to-shrub conversion. The model responds to an increase in shrub abundance with substantial atmospheric heating arising from two seasonal land-atmosphere feedbacks: a decrease in surface albedo and an evapotranspiration-induced increase in atmospheric moisture content. We demonstrate that the strength and timing of these feedbacks are sensitive to shrub height and the time at which branches and leaves protrude above the snow. Taller and aerodynamically rougher shrubs lower the albedo earlier in the spring and transpire more efficiently than shorter shrubs. These mechanisms increase, in turn, the strength of the indirect sea-ice albedo and ocean evaporation feedbacks contributing to additional regional warming. Finally, we find that an invasion of tall shrubs tends to systematically warm the soil, deepen the active layer, and destabilize the permafrost (with increased formation of taliks under a future scenario) more substantially than an invasion of short shrubs. C1 [Bonfils, C. J. W.; Phillips, T. J.; Cameron-Smith, P.] Lawrence Livermore Natl Lab, AEED, Livermore, CA 94550 USA. [Lawrence, D. M.] Natl Ctr Atmospher Res, CGD, Boulder, CO 80307 USA. [Riley, W. J.; Subin, Z. M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, ESD, Berkeley, CA 94720 USA. [Subin, Z. M.] Univ Calif Berkeley, ERG, Berkeley, CA 94720 USA. RP Bonfils, CJW (reprint author), Lawrence Livermore Natl Lab, AEED, Livermore, CA 94550 USA. EM bonfils2@llnl.gov RI Lawrence, David/C-4026-2011; Bonfils, Celine/H-2356-2012; Subin, Zachary/K-5168-2012; Cameron-Smith, Philip/E-2468-2011; Riley, William/D-3345-2015 OI Lawrence, David/0000-0002-2968-3023; Bonfils, Celine/0000-0002-4674-5708; Subin, Zachary/0000-0002-9257-9288; Cameron-Smith, Philip/0000-0002-8802-8627; Riley, William/0000-0002-4615-2304 FU US Department of Energy (BER-DOE); IMPACTS (Investigation of the Magnitudes and Probabilities of Abrupt Climate Transitions) project; DOE by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; National Science Foundation; BER-DOE [DE-AC02-05CH11231] FX We warmly thank Mac Post for helping with the experimental design regarding the height of shrubs, and Charlie Koven and Abby Swann for several fruitful discussions. This work was sponsored by the US Department of Energy (BER-DOE)-funded IMPACTS (Investigation of the Magnitudes and Probabilities of Abrupt Climate Transitions) project and performed under the auspices of the DOE by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The CESM model, supported by the National Science Foundation and BER-DOE, has been run at the National Energy Research Scientific Computing Center, supported by BER-DOE under Contract DE-AC02-05CH11231. NR 48 TC 52 Z9 56 U1 8 U2 88 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-MAR PY 2012 VL 7 IS 1 AR 015503 DI 10.1088/1748-9326/7/1/015503 PG 9 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA 922XA UT WOS:000302580600057 ER PT J AU Frank, ED Han, J Palou-Rivera, I Elgowainy, A Wang, MQ AF Frank, Edward D. Han, Jeongwoo Palou-Rivera, Ignasi Elgowainy, Amgad Wang, Michael Q. TI Methane and nitrous oxide emissions affect the life-cycle analysis of algal biofuels SO ENVIRONMENTAL RESEARCH LETTERS LA English DT Article DE algae; life-cycle analysis; greenhouse gas emissions ID PRESSURE AQUEOUS ENVIRONMENTS; BIODIESEL PRODUCTION; ANAEROBIC-DIGESTION; MICROALGAE; GASIFICATION AB Researchers around the world are developing sustainable plant-based liquid transportation fuels (biofuels) to reduce petroleum consumption and greenhouse gas emissions. Algae are attractive because they promise large yields per acre compared to grasses, grains and trees, and because they produce oils that might be converted to diesel and gasoline equivalents. It takes considerable energy to produce algal biofuels with current technology; thus, the potential benefits of algal biofuels compared to petroleum fuels must be quantified. To this end, we identified key parameters for algal biofuel production using GREET, a tool for the life-cycle analysis of energy use and emissions in transportation systems. The baseline scenario produced 55 400 g CO2 equivalent per million BTU of biodiesel compared to 101 000 g for low-sulfur petroleum diesel. The analysis considered the potential for greenhouse gas emissions from anaerobic digestion processes commonly used in algal biofuel models. The work also studied alternative scenarios, e. g., catalytic hydrothermal gasification, that may reduce these emissions. The analysis of the nitrogen recovery step from lipid-extracted algae (residues) highlighted the importance of considering the fate of the unrecovered nitrogen fraction, especially that which produces N2O, a potent greenhouse gas with global warming potential 298 times that of CO2. C1 [Frank, Edward D.; Han, Jeongwoo; Palou-Rivera, Ignasi; Elgowainy, Amgad; Wang, Michael Q.] Argonne Natl Lab, Ctr Transportat Res, Argonne, IL 60439 USA. RP Frank, ED (reprint author), Argonne Natl Lab, Ctr Transportat Res, 9700 S Cass Ave, Argonne, IL 60439 USA. EM efrank@anl.gov RI Frank, Edward/A-8865-2012 FU Office of Biomass Program (under DOE's Office of Energy Efficiency and Renewable Energy); Argonne National Laboratory is a DOE laboratory [DE-AC02-06CH11357] FX This work was sponsored by the Office of Biomass Program (under DOE's Office of Energy Efficiency and Renewable Energy). Argonne National Laboratory is a DOE laboratory managed by UChicago Argonne, LLC, under Contract No. DE-AC02-06CH11357. NR 32 TC 23 Z9 24 U1 1 U2 45 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-MAR PY 2012 VL 7 IS 1 AR 014030 DI 10.1088/1748-9326/7/1/014030 PG 10 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA 922XA UT WOS:000302580600041 ER PT J AU Mao, JF Shi, XY Thornton, PE Piao, SL Wang, XH AF Mao, Jiafu Shi, Xiaoying Thornton, Peter E. Piao, Shilong Wang, Xuhui TI Causes of spring vegetation growth trends in the northern mid-high latitudes from 1982 to 2004 SO ENVIRONMENTAL RESEARCH LETTERS LA English DT Article DE vegetation growth trends; temperature turning point; NDVI; CLM4 ID CLIMATE; CARBON; INDEX; THRESHOLDS; HISTORY; LANDS; NDVI AB The Community Land Model version 4 (CLM4) is applied to explore the spatial-temporal patterns of spring (April-May) vegetation growth trends over the northern mid-high latitudes (NMH) (>25 degrees N) between 1982 and 2004. During the spring season through the 23 yr period, both the satellite-derived and simulated normalized difference vegetation index (NDVI) anomalies show a statistically significant correlation and an overall greening trend within the study area. Consistently with the observed NDVI-temperature relation, the CLM4 NDVI shows a significant positive association with the spring temperature anomaly for the NMH, North America and Eurasia. Large study areas experience temperature discontinuity associated with contrasting NDVI trends. Before and after the turning point (TP) of the temperature trends, climatic variability plays a dominant role, while the other environmental factors exert minor effects on the NDVI tendencies. Simulated vegetation growth is broadly stimulated by the increasing atmospheric CO2. Trends show that nitrogen deposition increases NDVI mostly in southeastern China, and decreases NDVI mainly in western Russia after the temperature TP. Furthermore, land use-induced NDVI trends vary roughly with the respective changes in land management practices (crop areas and forest coverage). Our results highlight how non-climatic factors mitigate or exacerbate the impact of temperature on spring vegetation growth, particularly across regions with intensive human activity. C1 [Mao, Jiafu; Shi, Xiaoying; Thornton, Peter E.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Piao, Shilong; Wang, Xuhui] Peking Univ, Dept Ecol, Coll Urban & Environm Sci, Beijing 100871, Peoples R China. RP Mao, JF (reprint author), Oak Ridge Natl Lab, Div Environm Sci, Bldg 2040,Room E277,MS6301,POB 2008, Oak Ridge, TN 37831 USA. EM maoj@ornl.gov RI Thornton, Peter/B-9145-2012; Mao, Jiafu/B-9689-2012; OI Thornton, Peter/0000-0002-4759-5158; Mao, Jiafu/0000-0002-2050-7373; Wang, Xuhui/0000-0003-0818-9816 FU US Department of Energy (DOE), Office of Science, Biological and Environmental Research; DOE [DE-AC05-00OR22725] FX This research is supported in part by the US Department of Energy (DOE), Office of Science, Biological and Environmental Research. Oak Ridge National Laboratory is managed by UT-BATTELLE for DOE under contract DE-AC05-00OR22725. Special thanks are given to Dr Sam Levis at NCAR for his helps in CLM4 simulation, and to Terry Copeland Pfeiffer at ORNL for her text editing. NR 26 TC 22 Z9 23 U1 5 U2 51 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-MAR PY 2012 VL 7 IS 1 AR 014010 DI 10.1088/1748-9326/7/1/014010 PG 7 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA 922XA UT WOS:000302580600020 ER PT J AU Scown, CD Nazaroff, WW Mishra, U Strogen, B Lobscheid, AB Masanet, E Santero, NJ Horvath, A McKone, TE AF Scown, Corinne D. Nazaroff, William W. Mishra, Umakant Strogen, Bret Lobscheid, Agnes B. Masanet, Eric Santero, Nicholas J. Horvath, Arpad McKone, Thomas E. TI Lifecycle greenhouse gas implications of US national scenarios for cellulosic ethanol production SO ENVIRONMENTAL RESEARCH LETTERS LA English DT Article DE biofuels; ethanol; Miscanthus; greenhouse gases (GHG); lifecycle assessment (LCA); scenarios ID BIOFUELS; GIGANTEUS; CULTIVATION; BIOMASS; GROWTH; YIELD AB The Energy Independence and Security Act of 2007 set an annual US national production goal of 39.7 billion 1 of cellulosic ethanol by 2020. This paper explores the possibility of meeting that target by growing and processing Miscanthus x giganteus. We define and assess six production scenarios in which active cropland and/or Conservation Reserve Program land are used to grow to Miscanthus. The crop and biorefinery locations are chosen with consideration of economic, land-use, water management and greenhouse gas (GHG) emissions reduction objectives. Using lifecycle assessment, the net GHG footprint of each scenario is evaluated, providing insight into the climate costs and benefits associated with each scenario's objectives. Assuming that indirect land-use change is successfully minimized or mitigated, the results suggest two major drivers for overall GHG impact of cellulosic ethanol from Miscanthus: (a) net soil carbon sequestration or emissions during Miscanthus cultivation and (b) GHG offset credits for electricity exported by biorefineries to the grid. Without these factors, the GHG intensity of bioethanol from Miscanthus is calculated to be 11-13 g CO2-equivalent per MJ of fuel, which is 80-90% lower than gasoline. Including soil carbon sequestration and the power-offset credit results in net GHG sequestration up to 26 g CO2-equivalent per MJ of fuel. C1 [Scown, Corinne D.; Nazaroff, William W.; Strogen, Bret; Santero, Nicholas J.; Horvath, Arpad] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. [Mishra, Umakant] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Lobscheid, Agnes B.; Masanet, Eric; McKone, Thomas E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [McKone, Thomas E.] Univ Calif Berkeley, Sch Publ Hlth, Berkeley, CA 94720 USA. RP Scown, CD (reprint author), Univ Calif Berkeley, Dept Civil & Environm Engn, 760 Davis Hall, Berkeley, CA 94720 USA. EM cscown@berkeley.edu RI Strogen, Bret/E-5669-2012; Masanet, Eric /I-5649-2012; Nazaroff, William/C-4106-2008; Scown, Corinne/D-1253-2013; Mishra, Umakant/H-8128-2013 OI Strogen, Bret/0000-0002-9521-1868; Nazaroff, William/0000-0001-5645-3357; FU Energy Biosciences Institute at the University of California, Berkeley; US Department of Energy (DOE) [DE-AC03-76SF00098] FX Preparation of this article was supported by the Energy Biosciences Institute at the University of California, Berkeley. Part of this work was carried out at the Lawrence Berkeley National Laboratory, which is operated for the US Department of Energy (DOE) under Contract Grant no. DE-AC03-76SF00098. NR 39 TC 28 Z9 28 U1 4 U2 44 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-MAR PY 2012 VL 7 IS 1 AR 014011 DI 10.1088/1748-9326/7/1/014011 PG 9 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA 922XA UT WOS:000302580600022 ER PT J AU Wharton, S Lundquist, JK AF Wharton, Sonia Lundquist, Julie K. TI Atmospheric stability affects wind turbine power collection SO ENVIRONMENTAL RESEARCH LETTERS LA English DT Article DE wind turbines; wind power; atmospheric stability; wind shear; turbulence ID OUTPUT AB The power generated by a wind turbine largely depends on the wind speed. During time periods with identical hub-height wind speeds but different shapes to the wind profile, a turbine will produce different amounts of power. This variability may be induced by atmospheric stability, which affects profiles of mean wind speed, direction and turbulence across the rotor disk. Our letter examines turbine power generation data, segregated by atmospheric stability, in order to investigate power performance dependences at a West Coast North American wind farm. The dependence of power on stability is clear, regardless of whether time periods are segregated by three-dimensional turbulence, turbulence intensity or wind shear. The power generated at a given wind speed is higher under stable conditions and lower under strongly convective conditions: average power output differences approach 15%. Wind energy resource assessment and day ahead power forecasting could benefit from increased accuracy if atmospheric stability impacts were measured and appropriately incorporated in power forecasts, e.g., through the generation of power curves based on a range of turbulence regimes. C1 [Wharton, Sonia] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94551 USA. [Lundquist, Julie K.] Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA. [Lundquist, Julie K.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Wharton, S (reprint author), Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, POB 808,L-103, Livermore, CA 94551 USA. OI LUNDQUIST, JULIE/0000-0001-5490-2702 FU Department of Energy's Wind and Water Power Program Office [BNR-EB2502010]; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; DOE, National Nuclear Security Administration [DE-AC52-07NA27344] FX The authors express appreciation to Iberdrola Renewables, Inc. for sharing their wind farm data. We also acknowledge helpful suggestions by Neil Kelley and Dennis Elliott of NREL. This work was funded by the Department of Energy's Wind and Water Power Program Office under the Renewable Systems Interconnect Support Program (BNR-EB2502010) and performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LLNL is operated by Lawrence Livermore National Security, LLC, for the DOE, National Nuclear Security Administration under Contract DE-AC52-07NA27344. NREL is a national laboratory of the US Department of Energy, Office of Energy Efficiency and Renewable Energy, operated by the Alliance for Sustainable Energy, LLC. NR 29 TC 39 Z9 39 U1 2 U2 22 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-MAR PY 2012 VL 7 IS 1 AR 014005 DI 10.1088/1748-9326/7/1/014005 PG 9 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA 922XA UT WOS:000302580600015 ER PT J AU Bo, SH Wang, F Janssen, Y Zeng, DL Nam, KW Xu, WQ Du, LS Graetz, J Yang, XQ Zhu, YM Parise, JB Grey, CP Khalifah, PG AF Bo, Shou-Hang Wang, Feng Janssen, Yuri Zeng, Dongli Kyung-Wan Nam Xu, Wenqian Du, Lin-Shu Graetz, Jason Yang, Xiao-Qing Zhu, Yimei Parise, John B. Grey, Clare P. Khalifah, Peter G. TI Degradation and (de)lithiation processes in the high capacity battery material LiFeBO SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article AB Lithium iron borate (LiFeBO3)is a particularly desirable cathode material for lithium-ion batteries due to its high theoretical capacity (220 mA h g(-1)) and its favorable chemical constituents, which are abundant, inexpensive and non-toxic. However, its electrochemical performance appears to be severely hindered by the degradation that results from air or moisture exposure. The degradation of LiFeBO3 was studied through a wide array of ex situ and in situ techniques (X-ray diffraction, nuclear magnetic resonance, X-ray absorption spectroscopy, electron microscopy and spectroscopy) to better understand the possible degradation process and to develop methods for preventing degradation. It is demonstrated that degradation involves both Li loss from the framework of LiFeBO3 and partial oxidation of Fe(II), resulting in the creation of a stable lithium-deficient phase with a similar crystal structure to LiFeBO3. Considerable LiFeBO3 degradation occurs during electrode fabrication, which greatly reduces the accessible capacity of LiFeBO3 under all but the most stringently controlled conditions for electrode fabrication. Comparative studies on micron-sized LiFeBO3 and nanoscale LiFeBO3-carbon composite showed a very limited penetration depth (similar to 30 nm) of the degradation phase front into the LiFeBO3 core under near-ambient conditions. Two-phase reaction regions during delithiation and lithiation of LiFeBO3 were unambiguously identified through the galvanostatic intermittent titration technique (GITT), although it is still an open question as to whether the two-phase reaction persists across the whole range of possible Li contents. In addition to the main intercalation process with a thermodynamic potential of 2.8 V, there appears to be a second reversible electrochemical process with a potential of 1.8 V. The best electrochemical performance of LiFeBO3 was ultimately achieved by introducing carbon to minimize the crystallite size and strictly limiting air and moisture exposure to inhibit degradation. C1 [Bo, Shou-Hang; Janssen, Yuri; Zeng, Dongli; Du, Lin-Shu; Grey, Clare P.; Khalifah, Peter G.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Wang, Feng; Zeng, Dongli; Kyung-Wan Nam; Graetz, Jason; Yang, Xiao-Qing; Zhu, Yimei; Khalifah, Peter G.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Xu, Wenqian; Parise, John B.] SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA. [Grey, Clare P.] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England. RP Grey, CP (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. EM cpg27@cam.ac.uk; kpete@bnl.gov RI Nam, Kyung-Wan Nam/G-9271-2011; Zeng, Dongli/J-6833-2012; Nam, Kyung-Wan/B-9029-2013; Xu, Wenqian/M-5906-2013; Nam, Kyung-Wan/E-9063-2015; Wang, Feng/C-1443-2016 OI Nam, Kyung-Wan/0000-0001-6278-6369; Nam, Kyung-Wan/0000-0001-6278-6369; Wang, Feng/0000-0003-4068-9212 FU Northeastern Center for Chemical Energy Storage; Energy Frontier Research Center; U.S. DOE, Office of Basic Energy Sciences [DE-SC0001294]; U.S. Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division; Center for Functional Nanomaterials [DE-AC02-98CH10886]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was supported by the Northeastern Center for Chemical Energy Storage, an Energy Frontier Research Center funded by the U.S. DOE, Office of Basic Energy Sciences under award no. DE-SC0001294. Research carried out at Brookhaven National Laboratory was partially supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division, and through the use of Center for Functional Nanomaterials under contract no. DE-AC02-98CH10886. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. We thank Dr Peter Stephens and Mr Saul Lapidus for useful discussion on powder diffraction and crystallography of LiFeBO3. FW thanks NSERC of Canada for a fellowship. NR 13 TC 34 Z9 34 U1 2 U2 84 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 18 BP 8799 EP 8809 DI 10.1039/c2jm16436a PG 11 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 923QW UT WOS:000302634800012 ER PT J AU Liu, LH Metivier, R Wang, SF Wang, H AF Liu, Li-Hong Metivier, Remi Wang, Shanfeng Wang, Hui TI Advanced Nanohybrid Materials: Surface Modification and Applications SO JOURNAL OF NANOMATERIALS LA English DT Editorial Material C1 [Liu, Li-Hong] Portland State Univ, Dept Chem, Portland, OR 97207 USA. [Metivier, Remi] Ecole Normale Super, CNRS, UMR8531, Macromol & Supramol Photophys & Photochem Lab PPS, F-94235 Cachan, France. [Wang, Shanfeng] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Wang, Shanfeng] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Wang, Hui] Univ Massachusetts Lowell, Dept Chem, Lowell, MA 01854 USA. RP Liu, LH (reprint author), Portland State Univ, Dept Chem, Portland, OR 97207 USA. EM lihongl@pdx.edu NR 0 TC 1 Z9 1 U1 0 U2 15 PU HINDAWI PUBLISHING CORPORATION PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1687-4110 J9 J NANOMATER JI J. Nanomater. PY 2012 AR 536405 DI 10.1155/2012/536405 PG 2 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA 924XN UT WOS:000302724700001 ER PT S AU Russo, RE Bol'shakov, AA Yoo, JH Gonzalez, JJ AF Russo, Richard E. Bol'shakov, Alexander A. Yoo, Jong H. Gonzalez, Jhanis J. BE Hennig, G Xu, X Gu, B Nakata, Y TI Laser ablation plasmas for diagnostics of structured electronic and optical materials during or after laser processing SO LASER APPLICATIONS IN MICROELECTRONIC AND OPTOELECTRONIC MANUFACTURING (LAMOM) XVII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Laser Applications in Microelectronic and Optoelectronic Manufacturing (LAMOM) XVII CY JAN 23-26, 2012 CL San Francisco, CA SP SPIE DE Laser ablation; material processing; optical diagnostics; chemical analysis; LIBS; LA-ICP-MS AB Laser induced plasma can be used for rapid optical diagnostics of electronic, optical, electro-optical, electromechanical and other structures. Plasma monitoring and diagnostics can be realized during laser processing in real time by means of measuring optical emission that originates from the pulsed laser-material interaction. In post-process applications, e. g., quality assurance and quality control, surface raster scanning and depth profiling can be realized with high spatial resolution (similar to 10 nm in depth and similar to 3 mu m lateral). Commercial instruments based on laser induced breakdown spectrometry (LIBS) are available for these purposes. Since only a laser beam comes in direct contact with the sample, such diagnostics are sterile and non-disruptive, and can be performed at a distance, e. g. through a window. The technique enables rapid micro-localized chemical analysis without a need for sample preparation, dissolution or evacuation of samples, thus it is particularly beneficial in fabrication of thin films and structures, such as electronic, photovoltaic and electro-optical devices or circuits of devices. Spectrum acquisition from a single laser shot provides detection limits for metal traces of similar to 10 mu g/g, which can be further improved by accumulating signal from multiple laser pulses. LIBS detection limit for Br in polyethylene is 90 mu g/g using 50-shot spectral accumulation (halogen detection is a requirement for semiconductor package materials). Three to four orders of magnitude lower detection limits can be obtained with a femtosecond laser ablation - inductively coupled plasma mass spectrometer (LA-ICP-MS), which is also provided on commercial basis. Laser repetition rate is currently up to 20 Hz in LIBS instruments and up to 100 kHz in LA-ICP-MS. C1 [Russo, Richard E.; Gonzalez, Jhanis J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Russo, Richard E.; Bol'shakov, Alexander A.; Yoo, Jong H.; Gonzalez, Jhanis J.] Appl Spectra Inc, Fremont, CA 94538 USA. RP Russo, RE (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RI Bol'shakov, Alexander/A-9258-2015 OI Bol'shakov, Alexander/0000-0002-6034-7079 NR 5 TC 1 Z9 1 U1 1 U2 8 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8886-2 J9 PROC SPIE PY 2012 VL 8243 AR UNSP 82430A DI 10.1117/12.909548 PG 7 WC Nanoscience & Nanotechnology; Optics; Physics, Applied SC Science & Technology - Other Topics; Optics; Physics GA BZR46 UT WOS:000302571400006 ER PT J AU Egami, T Ojha, M Nicholson, DM Louzguine-Luzgin, DV Chen, N Inoue, A AF Egami, Takeshi Ojha, Madhusudan Nicholson, Donald M. Louzguine-Luzgin, Dmitri V. Chen, Na Inoue, Akihisa TI Glass formability and the Al-Au system SO PHILOSOPHICAL MAGAZINE LA English DT Article DE metallic glass; glass formability; aluminum-gold alloy ID BULK AMORPHOUS-ALLOYS; METALLIC GLASSES AB The aluminum-gold system exhibits various features that suggest high glass formability, such as a deep eutectic, formation of icosahedral clusters in the intermetallic compound near the eutectic minimum and a strongly negative heat of mixing. However, it is very difficult to form a glass with this system. Various issues related to glass formability are discussed using the Al-Au system as a negative test-case. In particular, the atomic level pressure was calculated from first principles for the first time for Al2Au, AlAu2 and AlAu4 intermetallic compounds. The atomic level pressure is very high in these compounds, suggesting frustrated electronic states which destabilize both crystalline and glassy phases. C1 [Egami, Takeshi] Joint Inst Neutron Sci, Oak Ridge, TN 37831 USA. [Egami, Takeshi] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Egami, Takeshi; Ojha, Madhusudan] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Egami, Takeshi; Nicholson, Donald M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Egami, Takeshi; Louzguine-Luzgin, Dmitri V.; Chen, Na; Inoue, Akihisa] Tohoku Univ, WPI Adv Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan. [Louzguine-Luzgin, Dmitri V.; Inoue, Akihisa] Tohoku Univ, Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan. RP Egami, T (reprint author), Joint Inst Neutron Sci, Oak Ridge, TN 37831 USA. EM egami@utk.edu RI Chen, Na/A-4120-2010; LOUZGUINE, Dmitri/D-2492-2010; Inoue, Akihisa/E-5271-2015 OI LOUZGUINE, Dmitri/0000-0001-5716-4987; FU US Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division; World Premier International Research Center (WPI) Initiative for Atoms, Molecules and Materials; Global COE, Materials Integration Center of Education and Research, Tohoku University, MEXT, Japan FX The work at the University of Tennessee and Oak Ridge National Laboratory was supported by the US Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division. The work at Tohoku University was supported by World Premier International Research Center (WPI) Initiative for Atoms, Molecules and Materials; Global COE, Materials Integration Center of Education and Research, Tohoku University, MEXT, Japan. NR 23 TC 11 Z9 11 U1 1 U2 46 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 J9 PHILOS MAG JI Philos. Mag. PY 2012 VL 92 IS 6 BP 655 EP 665 DI 10.1080/14786435.2011.630692 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 921GD UT WOS:000302465200001 ER PT J AU Schmidt, RD Case, ED Ni, JE Sakamoto, JS Trejo, RM Lara-Curzio, E AF Schmidt, Robert D. Case, Eldon D. Ni, Jennifer E. Sakamoto, Jeffrey S. Trejo, Rosa M. Lara-Curzio, Edgar TI Temperature-dependent Young's modulus, shear modulus and Poisson's ratio of p-type Ce0.9Fe3.5Co0.5Sb12 and n-type Co0.95Pd0.05Te0.05Sb3 skutterudite thermoelectric materials SO PHILOSOPHICAL MAGAZINE LA English DT Article DE elasticity; inclusion; resonance ultrasonic spectroscopy; thermoelectric material; anelastic behavior ID SITU REACTION SYNTHESIS; RESONANT ULTRASOUND SPECTROSCOPY; LATTICE THERMAL-CONDUCTIVITY; MECHANICAL-PROPERTIES; ELASTIC PROPERTIES; SILICON-NITRIDE; INTERNAL-FRICTION; FILLED SKUTTERUDITES; SLIDING INCLUSIONS; DEBYE TEMPERATURE AB Effective models of the mechanical behavior of thermoelectric materials under device conditions require knowledge of temperature-dependent elastic properties. Between room temperature and 600 K, resonant ultrasound spectroscopy measurements of three skutterudite thermoelectric materials, i.e. n-type Co0.95Pd0.05Te0.05Sb3 (both with and without 0.1 at.% cerium dopant) and p-type Ce0.9Fe3.5Co0.5Sb12, showed that the Young's and shear moduli decreased linearly with temperature at a rate of -0.021 GPa/K to -0.032 GPa/K, and -0.011 GPa/K to -0.013 GPa/K, respectively. In contrast, the Poisson's ratio was approximately 0.22 for the three materials and was relatively insensitive to temperature. For temperatures 4600 K, the elastic moduli decreased more rapidly and resonance peaks broadened, indicating the onset of viscoelastic behavior. The viscoelastic relaxation of the moduli was least for Ce-doped n-type material, for which grain boundary precipitates may inhibit grain boundary sliding which in turn has important implications concerning creep resistance. In addition, powder processing of the n- and p-type materials should be done cautiously since submicron-sized powders of both the n-and p-type powders were pyrophoric. C1 [Schmidt, Robert D.; Case, Eldon D.; Ni, Jennifer E.; Sakamoto, Jeffrey S.] Michigan State Univ, Chem Engn & Mat Sci Dept, E Lansing, MI 48824 USA. [Trejo, Rosa M.; Lara-Curzio, Edgar] Oak Ridge Natl Lab, High Temp Mat Lab, Oak Ridge, TN 37831 USA. RP Case, ED (reprint author), Michigan State Univ, Chem Engn & Mat Sci Dept, E Lansing, MI 48824 USA. EM casee@egr.msu.edu RI Schmidt, Robert/I-8072-2016 OI Schmidt, Robert/0000-0002-8838-8999 FU Department of Energy, "Revolutionary Materials for Solid State Energy Conversion Center," an Energy Frontiers Research Center; US Department of Energy, Office of Science, Office of Basic energy Sciences [DE-SC0001054]; US Department of Energy [DE-FC26-04NT42281]; US Department of Energy, Office of Energy Efficiency and Renewable Energy FX Since September 2010 this research has been supported by the Department of Energy, "Revolutionary Materials for Solid State Energy Conversion Center," an Energy Frontiers Research Center funded by the US Department of Energy, Office of Science, Office of Basic energy Sciences under award number DE-SC0001054. Prior to August, 2010, the research was funded by US Department of Energy Grant DE-FC26-04NT42281. The authors acknowledge the use of the equipment for CTE, high-temperature RUS and XRD measurements through the Oak Ridge National Laboratory's High Temperature Materials Laboratory User Program, which is sponsored by the US Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. Ed Timm, Mechanical Engineering Department, Michigan State University, assisted the authors with hot pressing and cutting the specimens. NR 120 TC 8 Z9 8 U1 4 U2 28 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 J9 PHILOS MAG JI Philos. Mag. PY 2012 VL 92 IS 6 BP 727 EP 759 DI 10.1080/14786435.2011.634847 PG 33 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 921GD UT WOS:000302465200005 ER PT S AU Polyakov, A Thompson, KF Cabrini, S Schuck, PJ Padmore, HA AF Polyakov, Aleksandr Thompson, Kevin F. Cabrini, Stefano Schuck, Peter J. Padmore, Howard A. BE Adibi, A Lin, SY Scherer, A TI Tunable Plasmonic Nanostructures for Light Trapping and Strong Field Enhancement at the Metal Surface SO PHOTONIC AND PHONONIC PROPERTIES OF ENGINEERED NANOSTRUCTURES II SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Photonic and Phononic Properties of Engineered Nanostructures II CY JAN 23-26, 2012 CL San Francisco, CA SP SPIE DE Plasmon subwavelength grating; light trapping; tunable resonance AB A subwavelength plasmonic grating with rectangular grooves on the metal surface is an efficient light trapper with designer resonance position and angular bandwidth. In this work, a new method is presented, where the grooves are filled with a dielectric resulting in a large shift of the resonance wavelength. A case study of a gold grating with grooves 18 nm wide and 47 nm deep is presented, where the resonance is shifted from original 720 nm to 960 nm by filling the grooves with an n = 1.4 immersion oil. C1 [Polyakov, Aleksandr; Thompson, Kevin F.; Padmore, Howard A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Polyakov, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM apolyakov@berkeley.edu NR 12 TC 0 Z9 0 U1 0 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-0-8194-8912-8 J9 PROC SPIE PY 2012 VL 8269 AR 82691X DI 10.1117/12.909038 PG 6 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BZR50 UT WOS:000302582400021 ER PT J AU Durley, GL AF Durley, Gerald L. TI A FAITH THAT FORCED MY FOOTSTEPS SO REVIEW OF FAITH & INTERNATIONAL AFFAIRS LA English DT Article AB There are those whose footsteps follow paths others have outlined. Because of wise counsel, their actions seem in synch with their life goals, and the pieces appear to come together at each juncture in their lives. Unfortunately, there are some without anyone to guide their footsteps along paths for success. I have been fortunate to benefit from the leadership and wisdom of others, and to trust God for guidance. I learned that though we are sometimes presented with circumstances and conditions beyond our control, our responses inform who we become and what we do with our lives. C1 [Durley, Gerald L.] Providence Missionary Baptist Church, Atlanta, GA USA. [Durley, Gerald L.] No Illinois Univ, De Kalb, IL 60115 USA. [Durley, Gerald L.] US DOE, Washington, DC 20585 USA. [Durley, Gerald L.] Clark Atlanta Univ, Atlanta, GA 30314 USA. RP Durley, GL (reprint author), Providence Missionary Baptist Church, Atlanta, GA USA. NR 0 TC 0 Z9 0 U1 1 U2 2 PU ROUTLEDGE JOURNALS, TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXFORDSHIRE, ENGLAND SN 1557-0274 J9 REV FAITH INT AFF JI Rev. Faith Int. Aff. PY 2012 VL 10 IS 1 BP 51 EP 52 DI 10.1080/15570274.2012.648396 PG 2 WC Religion SC Religion GA 922LM UT WOS:000302548600011 ER PT J AU Jensen, MP Borkowski, M Laszak, I Beitz, JV Rickert, PG Dietz, ML AF Jensen, Mark P. Borkowski, Marian Laszak, Ivan Beitz, James V. Rickert, Paul G. Dietz, Mark L. TI Anion Effects in the Extraction of Lanthanide 2-Thenoyltrifluoroacetone Complexes into an Ionic Liquid SO SEPARATION SCIENCE AND TECHNOLOGY LA English DT Article DE beta-diketone; EXAFS; extraction mechanism; ionic liquid; lanthanide; speciation ID SOLVENT-EXTRACTION; EUROPIUM(III) COMPLEXES; TRANSITION FREQUENCY; CHELATE EXTRACTION; ABSORPTION-SPECTRA; SOLUTION CHEMISTRY; CRYSTAL-STRUCTURE; AQUEOUS-SOLUTION; METAL IONS; LUMINESCENCE AB The extraction of trivalent lanthanides from an aqueous phase containing 1 M NaClO4 into the room temperature ionic liquid 1-butyl-3-methylimidazolium nonafluoro-1-butanesulfonate by the beta-diketone extractant 2-thenoyltrifluoroacetone (Htta) was studied. Radiotracer distribution, absorption spectroscopy, time-resolved laser-induced fluorescence spectroscopy, and X-ray absorption fine structure measurements point to the extraction of multiple lanthanide species. At low extractant concentrations, fully hydrated aqua cations of the lanthanides are present in the ionic liquid phase. As the extractant concentration is increased 1:2 and 1:3 lanthanide:tta species are observed. In contrast, 1:4 Ln:tta complexes were observed in the extraction of lanthanides by Htta into 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide. C1 [Dietz, Mark L.] Univ Wisconsin, Dept Chem & Biochem, Milwaukee, WI 53211 USA. [Jensen, Mark P.; Borkowski, Marian; Laszak, Ivan; Beitz, James V.; Rickert, Paul G.; Dietz, Mark L.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Borkowski, Marian] Los Alamos Natl Lab, Earth & Environm Sci Div, Carlsbad, NM USA. [Laszak, Ivan] Commisariat Energie Atom, DEN DPC SERC LANIE, Gif Sur Yvette, France. RP Dietz, ML (reprint author), Univ Wisconsin, Dept Chem & Biochem, 3210 N Cramer St, Milwaukee, WI 53211 USA. EM dietzm@uwm.edu RI Jensen, Mark/G-9131-2012 OI Jensen, Mark/0000-0003-4494-6693 FU U.S. Department of Energy, Office of Basic Energy Science [DE-AC02-06CH11357]; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX L. TenKate and S. Naik performed the Karl-Fischer titrations. The ANL Actinide Facility for Synchrotron Radiation Research and the XOR-BESSRC staff of the APS provided infrastructure and support for the EXAFS measurements. This work, including the use of the Advanced Photon Source, was supported by the U.S. Department of Energy, Office of Basic Energy Science under contract number 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 51 TC 14 Z9 15 U1 0 U2 38 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 0149-6395 J9 SEP SCI TECHNOL JI Sep. Sci. Technol. PY 2012 VL 47 IS 2 SI SI BP 233 EP 243 DI 10.1080/01496395.2011.620586 PG 11 WC Chemistry, Multidisciplinary; Engineering, Chemical SC Chemistry; Engineering GA 920NR UT WOS:000302412700007 ER PT J AU Yu, B Bell, JR Luo, HM Dai, S AF Yu, Bo Bell, Jason R. Luo, Huimin Dai, Sheng TI Ionic Liquid and Silica Sol-Gel Composite Materials Doped with N,N,N ',N '-tetra(n-octyl)diglycolamide for Extraction of La3+ and Ba2+ SO SEPARATION SCIENCE AND TECHNOLOGY LA English DT Article DE ionic liquids; La3+/Ba2+; silica sol-gel composite; TODGA ID RARE-EARTHS; CROWN-ETHERS; ACTINIDES; TODGA; LANTHANIDES; EXCHANGE; WASTE; RESIN AB Sol-gel processed silica materials, which incorporated ionic liquids and N,N,N',N'-tetra(n-octyl)diglycolamide (TODGA), were prepared and used as sorbents for extraction of La3+ and Ba2+ from aqueous solutions. Imidazolium-based ionic liquids (ILs), 1-alkyl-3-methylimidazolium bis(trifluoromethane)sulfonimide ([C(n)mim][NTf2], n=2, 4, 6, 8, 10) were entrapped in these monolithic composite sol-gel sorbents. The corresponding extraction efficiencies were found to be dependent on both the volume of IL used in the silica matrix and the alkyl chain length of the IL cation. The silica composite sorbent containing [C(8)mim][NTf2] exhibited the best extraction efficiency for La3+ and the best separation factor for La3+/Ba2+. The separation results were analyzed by both Langmuir and Freundlich adsorption isotherm models and the Freundlich model was found to give better fit. C1 [Yu, Bo; Bell, Jason R.; Luo, Huimin] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Luo, HM (reprint author), Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. EM luoh@ornl.gov RI Dai, Sheng/K-8411-2015 OI Dai, Sheng/0000-0002-8046-3931 FU U.S. Department of Energy, the Office of Nuclear Physics, the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC05-0096OR22725]; Oak Ridge National Laboratory; Oak Ridge Associated Universities (ORAU) FX This research was supported by the U.S. Department of Energy, the Office of Nuclear Physics, the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under Contract DE-AC05-0096OR22725 with Oak Ridge National Laboratory, managed by UT-Battelle, LLC. BY and JRB acknowledge the Oak Ridge Associated Universities (ORAU) for postdoctoral fellowships. NR 24 TC 9 Z9 9 U1 2 U2 31 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0149-6395 EI 1520-5754 J9 SEP SCI TECHNOL JI Sep. Sci. Technol. PY 2012 VL 47 IS 2 SI SI BP 244 EP 249 DI 10.1080/01496395.2011.621162 PG 6 WC Chemistry, Multidisciplinary; Engineering, Chemical SC Chemistry; Engineering GA 920NR UT WOS:000302412700008 ER PT J AU Armstrong, CL Barrett, MA Toppozini, L Kucerka, N Yamani, Z Katsaras, J Fragneto, G Rheinstadter, MC AF Armstrong, C. L. Barrett, M. A. Toppozini, L. Kucerka, N. Yamani, Z. Katsaras, J. Fragneto, G. Rheinstaedter, M. C. TI Co-existence of gel and fluid lipid domains in single-component phospholipid membranes SO SOFT MATTER LA English DT Article ID LATERALLY HETEROGENEOUS VESICLES; ANGLE NEUTRON-SCATTERING; CELL-MEMBRANES; BILAYERS; FLUCTUATIONS; PHASE; MIXTURES; BEHAVIOR; RAFTS AB Lateral nanostructures in membranes, so-called rafts, are believed to strongly influence membrane properties and functions. The experimental observation of rafts has proven difficult as they are thought to be dynamic structures that likely fluctuate on nano-to microsecond time scales. Using neutron diffraction we present direct experimental evidence for the co-existence of gel and fluid lipid domains in a single-component phospholipid membrane made of DPPC as it undergoes its main phase transition. The coherence length of the neutron beam sets a lower limit for the size of structures that can be observed. Neutron coherence lengths between 30 and 242 angstrom used in this study were obtained by varying the incident neutron energy and the resolution of the neutron spectrometer. We observe Bragg peaks corresponding to co-existing nanometer sized structures, both in out-of-plane and in-plane scans, by tuning the neutron coherence length. During the main phase transition, instead of a continuous transition that shows a pseudo-critical behavior, we observe the co-existence of gel and fluid domains. C1 [Armstrong, C. L.; Barrett, M. A.; Toppozini, L.; Rheinstaedter, M. C.] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Kucerka, N.; Yamani, Z.; Katsaras, J.; Rheinstaedter, M. C.] CNR, Canadian Neutron Beam Ctr, Chalk River, ON K0J 1J0, Canada. [Katsaras, J.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA. [Fragneto, G.] Inst Max Von Laue Paul Langevin, F-38042 Grenoble 9, France. RP Armstrong, CL (reprint author), McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. EM armstc5@mcmaster.ca; rheinstadter@mcmaster.ca RI Rheinstadter, Maikel/D-5322-2009; yamani, zahra/B-7892-2012; OI Katsaras, John/0000-0002-8937-4177 FU CNBC; Natural Sciences and Engineering Research Council of Canada (NSERC); Canada Foundation for Innovation (CFI); Ontario Ministry of Economic Development and Innovation; National Research Council Canada (NRC); ORNL's Laboratory Directed Research and Development (LDRD); Program Development programs FX We thank the Canadian Neutron Beam Centre for the allocation of beam time and the staff at CNBC for their support. This research was partially funded by the Natural Sciences and Engineering Research Council of Canada (NSERC), the Canada Foundation for Innovation (CFI), the Ontario Ministry of Economic Development and Innovation, and the National Research Council Canada (NRC). John Katsaras is supported through ORNL's Laboratory Directed Research and Development (LDRD), and Program Development programs. NR 47 TC 24 Z9 24 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 J9 SOFT MATTER JI Soft Matter PY 2012 VL 8 IS 17 BP 4687 EP 4694 DI 10.1039/c2sm07158d PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA 920QH UT WOS:000302421400019 ER PT J AU Meng, D Kumar, SK Lane, JMD Grest, GS AF Meng, Dong Kumar, Sanat K. Lane, J. Matthew D. Grest, Gary S. TI Effective interactions between grafted nanoparticles in a polymer matrix SO SOFT MATTER LA English DT Article ID TRANSFER RADICAL POLYMERIZATION; MOLECULAR-DYNAMICS SIMULATION; HOMOPOLYMER MATRIX; COMPUTER-SIMULATIONS; HYBRID NANOPARTICLES; COPOLYMER MICELLES; BRUSHES; PARTICLES; SURFACE; MELTS AB Molecular dynamics simulations were used to delineate the separation dependent forces between two polymer-grafted nanoparticles in a polymer melt, the associated potential of mean force (PMF), and the molecular origins of these forces. The nanoparticle radius (=5, in units of the size of the chain monomers) and grafted brush length (=10) were held constant, while the grafting density and the polymer matrix length were varied systematically in a series of simulations. We first show that simulations of a single nanoparticle do not reveal any signatures of the expected autophobic dewetting of the brush with increasing polymer matrix length. In fact, density distributions of the matrix and grafted chains around a single nanoparticle appear to only depend on the grafting density but not on the matrix chain length in the regime where autophobic dewetting is expected, i.e., when the matrix chain length is equal to or longer than the graft chain length. We thus conjecture that two nanoparticle simulations might be more illuminating in these situations. Indeed, the calculated forces between two nanoparticles in a melt show that increasing the matrix chain length from 10 to 70 causes the internanoparticle potential of mean force (PMF) to go from purely repulsive to attractive with a well depth on the order of k(B)T. These results are purely entropic in origin and arise from a competition between brush-brush repulsion and an attractive inter-nanoparticle interaction caused by matrix depletion from the inter-nanoparticle zone. The matrix-induced Asakura-Oosawa type inter-nanoparticle attraction, which dominates at intermediate nanoparticle separations especially in the case of long matrix chains, is thus implicated as the essential player in the autophobic dewetting phenomenon, which drives phase separation in these situations. C1 [Meng, Dong; Kumar, Sanat K.] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA. [Lane, J. Matthew D.; Grest, Gary S.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Kumar, SK (reprint author), Columbia Univ, Dept Chem Engn, New York, NY 10027 USA. RI Meng, Dong/D-8328-2014 OI Meng, Dong/0000-0003-1763-6411 FU National Science Foundation [CBET-1033168]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Advanced Scientific Computing Research (ASCR) Leadership Computing Challenge (ALCC); Laboratory Directed Research and Development (LDRD); National Institute for Nano-Engineering at Sandia National Laboratories; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Financial support from the National Science Foundation (CBET-1033168) is gratefully acknowledged. 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 and the Advanced Scientific Computing Research (ASCR) Leadership Computing Challenge (ALCC). This work was supported in part by the Laboratory Directed Research and Development (LDRD) and the National Institute for Nano-Engineering 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 34 TC 45 Z9 45 U1 3 U2 73 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X J9 SOFT MATTER JI Soft Matter PY 2012 VL 8 IS 18 BP 5002 EP 5010 DI 10.1039/c2sm07395a PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA 923RP UT WOS:000302636700022 ER PT J AU Nenoff, TM Krumhansl, JL AF Nenoff, Tina M. Krumhansl, James L. TI Cs+ REMOVAL FROM SEAWATER BY COMMERCIALLY AVAILABLE MOLECULAR SIEVES SO SOLVENT EXTRACTION AND ION EXCHANGE LA English DT Article DE Zeolites; Cs+; seawater; nuclear accident cleanup ID ZEOLITES AB With more than 10 US nuclear reactors sited on a coast, there is interest in being able to effectively remove radiological cesium from seawater in case of an accident. This study addresses the relative ability of commercially available molecular sieves to remove Cs+ from seawater. Experiments using CSTs IONSIEV IE-911 show that for 3-hour and 1-day exposures, acidic pellets have very high Cs removal capability in both normal seawater and a 9-fold concentrate. The basic form of the IE-911 performs well relative to aluminosilicate materials, but only at significantly lower Cs loadings than the acidic form. C1 [Nenoff, Tina M.] Sandia Natl Labs, Surface & Interface Sci Dept, Albuquerque, NM 87185 USA. [Krumhansl, James L.] Sandia Natl Labs, Dept Geochem, Albuquerque, NM 87185 USA. RP Nenoff, TM (reprint author), Sandia Natl Labs, Surface & Interface Sci Dept, POB 5800, Albuquerque, NM 87185 USA. EM tmnenof@sandia.gov FU United States Department of Energy; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the United States Department of Energy. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 17 TC 4 Z9 4 U1 2 U2 11 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 0736-6299 J9 SOLVENT EXTR ION EXC JI Solvent Extr. Ion Exch. PY 2012 VL 30 IS 1 BP 33 EP 40 DI 10.1080/07366299.2012.639224 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA 919ZL UT WOS:000302370600003 ER PT J AU Hall, A Ambrosini, A Ho, C AF Hall, Aaron Ambrosini, Andrea Ho, Clifford TI Solar Selective Coatings for Concentrating Solar Power Central Receivers SO ADVANCED MATERIALS & PROCESSES LA English DT Article ID OPTICAL-PROPERTIES; ABSORBERS; SPINELS C1 [Hall, Aaron] Sandia Natl Labs, Dept 01831, Albuquerque, NM 87185 USA. RP Hall, A (reprint author), Sandia Natl Labs, Dept 01831, POB 5800,MS1130, Albuquerque, NM 87185 USA. EM achall@sandia.gov FU Sandia National Laboratories; Lockheed Martin Corp.; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was partially supported by the Laboratory Directed Research and Development program at Sandia National Laboratories. Sandia is a multiprogram laboratory managed and operated by Sandia Corp., a wholly owned subsidiary of Lockheed Martin Corp., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 9 TC 18 Z9 19 U1 1 U2 25 PU ASM INT PI MATERIALS PARK PA SUBSCRIPTIONS SPECIALIST CUSTOMER SERVICE, MATERIALS PARK, OH 44073-0002 USA SN 0882-7958 J9 ADV MATER PROCESS JI Adv. Mater. Process. PD JAN PY 2012 VL 170 IS 1 BP 28 EP 32 PG 5 WC Materials Science, Multidisciplinary SC Materials Science GA 915MZ UT WOS:000302032800004 ER PT J AU Qiao, ZA Brown, SS Adcock, J Veith, GM Bauer, JC Payzant, EA Unocic, RR Dai, S AF Qiao, Zhen-an Brown, Suree S. Adcock, Jamie Veith, Gabriel M. Bauer, J. Chris Payzant, E. Andrew Unocic, Raymond R. Dai, Sheng TI A Topotactic Synthetic Methodology for Highly Fluorine-Doped Mesoporous Metal Oxides SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE doping; fluorine; mesoporous materials; synthetic methods ID SOL-GEL PROCESS; CRYSTALLINE WALLS; MOLECULAR-SIEVES; CARBON; SILICA; TRANSFORMATION; VERSATILE; ROUTE; CO3O4; CMK-3 C1 [Qiao, Zhen-an; Brown, Suree S.; Adcock, Jamie; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Bauer, J. Chris; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Payzant, E. Andrew] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Veith, Gabriel M.; Unocic, Raymond R.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. EM dais@ornl.gov RI Payzant, Edward/B-5449-2009; Bauer, John/J-3150-2012; Dai, Sheng/K-8411-2015; OI Payzant, Edward/0000-0002-3447-2060; Dai, Sheng/0000-0002-8046-3931; Unocic, Raymond/0000-0002-1777-8228; Qiao, Zhen-An/0000-0001-6064-9360 FU Materials Sciences and Engineering Division, Office of Basic Energy Sciences, US Department of Energy; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy; Office of Basic Energy Sciences, US Department of Energy FX This work was sponsored by the Materials Sciences and Engineering Division (Z.A.Q., J.A., G. M. V., R. R. U., S. D.) and the Division of Chemical Sciences, Geosciences, and Biosciences (S. B., J.C.B.), Office of Basic Energy Sciences, US Department of Energy. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Office of Basic Energy Sciences, US Department of Energy. Microscopy was supported by ORNL's Shared Research Equipment (SHaRE) User Facility, which is sponsored by the Office of Basic Energy Sciences, US Department of Energy. NR 51 TC 6 Z9 6 U1 6 U2 97 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 12 BP 2888 EP 2893 DI 10.1002/anie.201107812 PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 907PV UT WOS:000301430700014 PM 22311660 ER PT J AU Lin, J Qiao, BT Liu, JY Huang, YQ Wang, AQ Li, L Zhang, WS Allard, LF Wang, XD Zhang, T AF Lin, Jian Qiao, Botao Liu, Jingyue Huang, Yanqiang Wang, Aiqin Li, Lin Zhang, Wansheng Allard, Lawrence F. Wang, Xiaodong Zhang, Tao TI Design of a Highly Active Ir/Fe(OH)x Catalyst: Versatile Application of Pt-Group Metals for the Preferential Oxidation of Carbon Monoxide SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE carbon monoxide; ferric hydroxide; heterogeneous catalysis; iridium; oxidation ID LOW-TEMPERATURE OXIDATION; SELECTIVE CO OXIDATION; OXIDE NANOPARTICLES; GOLD CATALYSTS; HYDROGEN PROX; FUEL-CELLS; H-2; CERIA; 21ST-CENTURY; ADSORPTION C1 [Lin, Jian; Qiao, Botao; Huang, Yanqiang; Wang, Aiqin; Li, Lin; Zhang, Wansheng; Wang, Xiaodong; Zhang, Tao] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China. [Liu, Jingyue] Univ Missouri, Dept Phys & Astron, Ctr Nanosci, St Louis, MO 63121 USA. [Liu, Jingyue] Univ Missouri, Dept Chem & Biochem, St Louis, MO 63121 USA. [Allard, Lawrence F.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Wang, XD (reprint author), Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China. EM xdwang@dicp.ac.cn; taozhang@dicp.ac.cn RI Huang, Yanqiang /C-7983-2016; Qiao, Botao/E-6140-2011 OI Qiao, Botao/0000-0001-6351-455X FU NSF of China [20803079, 21003119, 21076211, 21103173]; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy FX Financial supports for this research work from the NSF of China (grant numbers 20803079, 21003119, 21076211, and 21103173). The electron microscopy work was conducted at the Oak Ridge National Laboratory's High Temperature Materials Laboratory, sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. NR 47 TC 60 Z9 61 U1 28 U2 191 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 12 BP 2920 EP 2924 DI 10.1002/anie.201106702 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA 907PV UT WOS:000301430700021 PM 22307960 ER PT J AU Saide, PE Spak, SN Carmichael, GR Mena-Carrasco, MA Yang, Q Howell, S Leon, DC Snider, JR Bandy, AR Collett, JL Benedict, KB de Szoeke, SP Hawkins, LN Allen, G Crawford, I Crosier, J Springston, SR AF Saide, P. E. Spak, S. N. Carmichael, G. R. Mena-Carrasco, M. A. Yang, Q. Howell, S. Leon, D. C. Snider, J. R. Bandy, A. R. Collett, J. L. Benedict, K. B. de Szoeke, S. P. Hawkins, L. N. Allen, G. Crawford, I. Crosier, J. Springston, S. R. TI Evaluating WRF-Chem aerosol indirect effects in Southeast Pacific marine stratocumulus during VOCALS-REx SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID LARGE-EDDY SIMULATION; LOW-LEVEL JET; BOUNDARY-LAYER; GENERAL-CIRCULATION; REGIONAL EXPERIMENT; CELLULAR STRUCTURES; CLOUD MICROPHYSICS; ATMOSPHERIC SULFUR; HYDROGEN-PEROXIDE; MODEL DEVELOPMENT AB We evaluate a regional-scale simulation with the WRF-Chem model for the VAMOS (Variability of the American Monsoon Systems) Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx), which sampled the Southeast Pacific's persistent stratocumulus deck. Evaluation of VOCALS-REx ship-based and three aircraft observations focuses on analyzing how aerosol loading affects marine boundary layer (MBL) dynamics and cloud microphysics. We compare local time series and campaign-averaged longitudinal gradients, and highlight differences in model simulations with (W) and without (NW) wet deposition processes. The higher aerosol loadings in the NW case produce considerable changes in MBL dynamics and cloud microphysics, in accordance with the established conceptual model of aerosol indirect effects. These include increase in cloud albedo, increase in MBL and cloud heights, drizzle suppression, increase in liquid water content, and increase in cloud lifetime. Moreover, better statistical representation of aerosol mass and number concentration improves model fidelity in reproducing observed spatial and temporal variability in cloud properties, including top and base height, droplet concentration, water content, rain rate, optical depth (COD) and liquid water path (LWP). Together, these help to quantify confidence in WRF-Chem's modeled aerosol-cloud interactions, especially in the activation parameterization, while identifying structural and parametric uncertainties including: irreversibility in rain wet removal; overestimation of marine DMS and sea salt emissions, and accelerated aqueous sulfate conversion. Our findings suggest that WRF-Chem simulates marine cloud-aerosol interactions at a level sufficient for applications in forecasting weather and air quality and studying aerosol climate forcing, and may do so with the reliability required for policy analysis. C1 [Saide, P. E.; Spak, S. N.; Carmichael, G. R.] Univ Iowa, Ctr Global & Reg Environm Res CGRER, Iowa City, IA 52242 USA. [Mena-Carrasco, M. A.] Univ Andres Bello, Ctr Sustainabil Res, Santiago, Chile. [Yang, Q.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Howell, S.] Univ Hawaii Manoa, Dept Oceanog, Honolulu, HI 96822 USA. [Leon, D. C.; Snider, J. R.] Univ Wyoming, Dept Atmospher Sci, Laramie, WY 82071 USA. [Bandy, A. R.] Drexel Univ, Dept Chem, Philadelphia, PA 19104 USA. [Collett, J. L.; Benedict, K. B.] Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA. [de Szoeke, S. P.] Oregon State Univ, Coll Earth Ocean & Atmospher Sci, Corvallis, OR 97331 USA. [Hawkins, L. N.] Harvey Mudd Coll, Dept Chem, Claremont, CA 91711 USA. [Allen, G.; Crawford, I.; Crosier, J.] Univ Manchester, Ctr Atmospher Sci, Manchester M13 9PL, Lancs, England. [Springston, S. R.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Saide, PE (reprint author), Univ Iowa, Ctr Global & Reg Environm Res CGRER, Iowa City, IA 52242 USA. EM pablo-saide@uiowa.edu RI Yang, Qing/H-3275-2011; Spak, Scott/B-7331-2008; Allen, Grant /A-7737-2013; Mena-Carrasco, Marcelo/B-8483-2012; Benedict, Katherine/E-6260-2011; Collett, Jeffrey/F-2862-2010; Snider, Jefferson/F-9175-2016; Mena-Carrasco, Marcelo/L-9730-2016; OI Yang, Qing/0000-0003-2067-5999; Spak, Scott/0000-0002-8545-1411; Allen, Grant /0000-0002-7070-3620; Benedict, Katherine/0000-0002-0530-8835; Collett, Jeffrey/0000-0001-9180-508X; Snider, Jefferson/0000-0002-9318-1343; Crosier, Jonathan/0000-0002-3086-4729 FU National Science Foundation (NSF) [0748012, 0745986]; UK Natural Environment Research Council (NERC) [NE/F019874/1]; National Center for Research Resources (NCRR), National Institutes of Health (NIH) [UL1RR024979]; FONDECYT [11090084]; Fulbright-CONICYT [15093810] FX We thank all people and organizations that participated in the VOCALS-REx campaign, generating and allowing us to use the complete and comprehensive data set. Special thanks to Timothy Bates, Paquita Zuidema and Ludovic Bariteau for helping interpret and compare observational data, to William Gustafson and Jerome Fast for comments on modeling and to two anonymous reviewers for their constructive comments. Ron Brown, C-130 and G-1 measurements were obtained from the VOCALS data archive NCAR/EOL, which is sponsored by the National Science Foundation (NSF). MODIS data was obtained from the NASA Langley Research Center Atmospheric Science Data Center. Special thanks to the staff of the NCAR Research Aviation Facility for supporting the deployment of the C130 and the staff of the UWYO King Air national facility for enabling the deployment of the WCR and WCL onboard the C130 during VOCALS-REx. We also thank the UK Natural Environment Research Council (NERC) for funding the VOCALS UK contingent to the project (grant ref: NE/F019874/1) and the NERC Facility for Airborne and Atmospheric Measurment (FAAM) and Direct Flight and Avalon for operational support of the BAe-146 aircraft. This work was carried out with the aid of NSF grants 0748012 and 0745986, grant number UL1RR024979 from the National Center for Research Resources (NCRR), a part of the National Institutes of Health (NIH), FONDECYT Iniciacion grant 11090084, and Fulbright-CONICYT scholarship number 15093810. Its contents are solely the responsibility of the authors and do not necessarily represent the official views of the founding institutions. NR 106 TC 34 Z9 34 U1 3 U2 39 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 2012 VL 12 IS 6 BP 3045 EP 3064 DI 10.5194/acp-12-3045-2012 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 917LM UT WOS:000302178000013 ER PT J AU Parish, ES Hilliard, MR Baskaran, LM Dale, VH Griffiths, NA Mulholland, PJ Sorokine, A Thomas, NA Downing, ME Middleton, RS AF Parish, Esther S. Hilliard, Michael R. Baskaran, Latha M. Dale, Virginia H. Griffiths, Natalie A. Mulholland, Patrick J. Sorokine, Alexandre Thomas, Neil A. Downing, Mark E. Middleton, Richard S. TI Multimetric spatial optimization of switchgrass plantings across a watershed SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE economics; landscape design; sustainability; switchgrass; Tennessee; water quality ID UNITED-STATES; CROP PRODUCTION; BIOFUELS; EUTROPHICATION; AGRICULTURE; BIOMASS; STREAMS; SUSTAINABILITY; PHOSPHORUS; TRANSPORT AB The increasing demand for bioenergy crops presents our society with the opportunity to design more sustainable landscapes. We have created a Biomass Location for Optimal Sustainability Model (BLOSM) to test the hypothesis that landscape design of cellulosic bioenergy crop plantings may simultaneously improve water quality (i.e. decrease concentrations of sediment, total phosphorus, and total nitrogen) and increase profits for farmer-producers while achieving a feedstock-production goal. BLOSM was run using six scenarios to identify switchgrass (Panicum virgatum) planting locations that might supply a commercial-scale biorefinery planned for the Lower Little Tennessee (LLT) watershed. Each scenario sought to achieve different sustainability goals: improving water quality through reduced nitrogen, phosphorus, or sediment concentrations; maximizing profit; a balance of these conditions; or a balance of these conditions with the additional constraint of converting no more than 25% of agricultural land. Scenario results were compared to a baseline case of no land-use conversion. BLOSM results indicate that a combined economic and environmental optimization approach can achieve multiple objectives simultaneously when a small proportion (1.3%) of the LLT watershed is planted with perennial switchgrass. The multimetric optimization approach described here can be used as a research tool to consider bioenergy plantings for other feedstocks, sustainability criteria, and regions. Published in 2012 by John Wiley & Sons, Ltd C1 [Parish, Esther S.] Oak Ridge Natl Lab, Ctr BioEnergy Sustainabil, Oak Ridge, TN 37831 USA. [Middleton, Richard S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Parish, ES (reprint author), Oak Ridge Natl Lab, Ctr BioEnergy Sustainabil, 1 Bethel Valley Rd,POB 2008,MS 6036, Oak Ridge, TN 37831 USA. EM parishes@ornl.gov RI Middleton, Richard/A-5470-2011; Baskaran, Latha/D-9754-2016; Parish, Esther/B-9443-2012; Sorokine, Alexandre/G-5746-2013; Hilliard, Michael/C-3270-2016 OI Baskaran, Latha/0000-0001-8487-3914; Griffiths, Natalie/0000-0003-0068-7714; Middleton, Richard/0000-0002-8039-6601; Parish, Esther/0000-0001-9264-6295; Hilliard, Michael/0000-0002-4450-9250 FU US Department of Energy (DOE); Office of Energy Efficiency and Renewable Energy; Oak Ridge National Laboratory (ORNL) Laboratory; DOE [DE-AC05-00OR22725] FX This research was supported by the US Department of Energy (DOE) under the Office of Energy Efficiency and Renewable Energy's Biomass Program and by the Oak Ridge National Laboratory (ORNL) Laboratory Director's Research and Development fund. ORNL is managed by UT-Battelle, LLC, for DOE under contract DE-AC05-00OR22725. Discussions with Robin Graham and Amy Wolfe were helpful in developing this analysis. The manuscript was improved through the incorporation of comments and edits by Laurence Eaton, Peter Schweizer, and Fred O'Hara as well as by several anonymous reviewers. NR 37 TC 33 Z9 33 U1 5 U2 27 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-FEB PY 2012 VL 6 IS 1 BP 58 EP 72 DI 10.1002/bbb.342 PG 15 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA 916VB UT WOS:000302130200014 ER PT J AU Keppel-Aleks, G Wennberg, PO Washenfelder, RA Wunch, D Schneider, T Toon, GC Andres, RJ Blavier, JF Connor, B Davis, KJ Desai, AR Messerschmidt, J Notholt, J Roehl, CM Sherlock, V Stephens, BB Vay, SA Wofsy, SC AF Keppel-Aleks, G. Wennberg, P. O. Washenfelder, R. A. Wunch, D. Schneider, T. Toon, G. C. Andres, R. J. Blavier, J. -F. Connor, B. Davis, K. J. Desai, A. R. Messerschmidt, J. Notholt, J. Roehl, C. M. Sherlock, V. Stephens, B. B. Vay, S. A. Wofsy, S. C. TI The imprint of surface fluxes and transport on variations in total column carbon dioxide SO BIOGEOSCIENCES LA English DT Article ID ECOSYSTEM-ATMOSPHERE EXCHANGE; FOSSIL-FUEL CONSUMPTION; TALL TOWER; OBSERVING NETWORK; VERTICAL PROFILES; CO2 FLUX; EMISSIONS; SINKS; NORTHERN; CLIMATE AB New observations of the vertically integrated CO2 mixing ratio, aYCO(2)aY (c), from ground-based remote sensing show that variations in CO(2)aY (c) are primarily determined by large-scale flux patterns. They therefore provide fundamentally different information than observations made within the boundary layer, which reflect the combined influence of large-scale and local fluxes. Observations of both aYCO(2)aY (c) and CO2 concentrations in the free troposphere show that large-scale spatial gradients induce synoptic-scale temporal variations in aYCO(2)aY (c) in the Northern Hemisphere midlatitudes through horizontal advection. Rather than obscure the signature of surface fluxes on atmospheric CO2, these synoptic-scale variations provide useful information that can be used to reveal the meridional flux distribution. We estimate the meridional gradient in aYCO(2)aY (c) from covariations in aYCO(2)aY (c) and potential temperature, theta, a dynamical tracer, on synoptic timescales to evaluate surface flux estimates commonly used in carbon cycle models. We find that simulations using Carnegie Ames Stanford Approach (CASA) biospheric fluxes underestimate both the aYCO(2)aY (c) seasonal cycle amplitude throughout the Northern Hemisphere midlatitudes and the meridional gradient during the growing season. Simulations using CASA net ecosystem exchange (NEE) with increased and phase-shifted boreal fluxes better fit the observations. Our simulations suggest that climatological mean CASA fluxes underestimate boreal growing season NEE (between 45-65A degrees N) by ~40%. We describe the implications for this large seasonal exchange on inference of the net Northern Hemisphere terrestrial carbon sink. C1 [Keppel-Aleks, G.; Wennberg, P. O.; Wunch, D.; Schneider, T.; Roehl, C. M.] CALTECH, Pasadena, CA 91125 USA. [Washenfelder, R. A.] Natl Ocean & Atmospher Adm, Boulder, CO USA. [Andres, R. J.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Toon, G. C.; Blavier, J. -F.] NASA Jet Prop Lab, Pasadena, CA USA. [Davis, K. J.] Penn State Univ, University Pk, PA 16802 USA. [Desai, A. R.] Univ Wisconsin, Madison, WI USA. [Messerschmidt, J.; Notholt, J.] Univ Bremen, D-28359 Bremen, Germany. [Sherlock, V.] Natl Inst Water & Atmospher Res, Wellington, New Zealand. [Stephens, B. B.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [Vay, S. A.] NASA Langley Res Ctr, Langley, VA USA. [Wofsy, S. C.] Harvard Univ, Cambridge, MA 02138 USA. RP Keppel-Aleks, G (reprint author), CALTECH, Pasadena, CA 91125 USA. EM gka@alum.mit.edu RI Washenfelder, Rebecca/E-7169-2010; Keppel-Aleks, Gretchen/A-3239-2013; Schneider, Tapio /A-7038-2014; Stephens, Britton/B-7962-2008; Desai, Ankur/A-5899-2008; Manager, CSD Publications/B-2789-2015; Notholt, Justus/P-4520-2016 OI Washenfelder, Rebecca/0000-0002-8106-3702; Schneider, Tapio /0000-0001-5687-2287; Stephens, Britton/0000-0002-1966-6182; ANDRES, ROBERT/0000-0001-8781-4979; Desai, Ankur/0000-0002-5226-6041; Notholt, Justus/0000-0002-3324-885X FU NASA [NNX08AI86G]; NSF; AAUW; New Zealand Foundation of Research Science and Technology [C01X0204, C01X0703, C01X0406]; National Ocean and Atmosphere Administration; Department of Energy (DOE) Office of Biological and Environmental Research (BER) National Institute for Climatic Change Research (NICCR) Midwestern Region [050516Z19]; National Science Foundation (NSF) Biology Directorate [DEB-0845166]; US Department of Energy, Office of Science, Biological and Environmental Research (BER) [DE-AC05-00OR22725]; Senate of Bremen; EU FX Support for this work from NASA Carbon Cycle Program grant NNX08AI86G is gratefully acknowledged. GKA acknowledges fellowships from NSF and AAUW. The simulations used in this study were performed on the Caltech Division of Geological and Planetary Sciences Dell Cluster. Lauder TCCON measurements are funded by New Zealand Foundation of Research Science and Technology contracts C01X0204, C01X0703, and C01X0406. HIPPO is supported by the National Science Foundation and the National Ocean and Atmosphere Administration. CarbonTracker 2009 results were provided by NOAA ESRL, Boulder, Colorado, USA from the website at http://carbontracker.noaa.gov. LEF flux tower observations were made possible with assistance from A. Andrews (NOAA), J. Thom (UW), D. Baumann and M. Kubiske (USFS), and R. Strand and J. Ayers of the Wisconsin Educational Communications Board, and supported by Department of Energy (DOE) Office of Biological and Environmental Research (BER) National Institute for Climatic Change Research (NICCR) Midwestern Region Subagreement 050516Z19 and the National Science Foundation (NSF) Biology Directorate Grant DEB-0845166. RJA was sponsored by US Department of Energy, Office of Science, Biological and Environmental Research (BER) programs and performed at Oak Ridge National Laboratory (ORNL) under US Department of Energy contract DE-AC05-00OR22725. We acknowledge financial support by the Senate of Bremen and the EU projects IMECC and GEOmon as well as maintainance and logistical work provided by AeroMeteo Service (Bialystok). NR 50 TC 46 Z9 46 U1 1 U2 26 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1726-4170 J9 BIOGEOSCIENCES JI Biogeosciences PY 2012 VL 9 IS 3 BP 875 EP 891 DI 10.5194/bg-9-875-2012 PG 17 WC Ecology; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA 917LX UT WOS:000302179500001 ER PT J AU Nelson, RC Miller, JT AF Nelson, Ryan C. Miller, Jeffrey T. TI An introduction to X-ray absorption spectroscopy and its in situ application to organometallic compounds and homogeneous catalysts SO CATALYSIS SCIENCE & TECHNOLOGY LA English DT Article ID OLEFIN METATHESIS CATALYSTS; FINE-STRUCTURE; HETEROGENEOUS CATALYSTS; FLY-ASH; EXAFS; COMPLEX; XANES; DECOMPOSITION; TEMPERATURE; REDUCTION AB This is a short introduction of X-ray absorption spectroscopy (XAS) and its application to homogeneous transition metal compounds and catalysts. An XAS spectrum is composed of two regions, XANES and EXAFS, which provide element-specific information on formal oxidation state and local coordination environment, respectively. For molecules with similar environments, such as a common ligand set, the energy of the absorption edge can be calibrated from standards to obtain the formal oxidation state of unknown compounds. For structurally complex coordination environments, simulated EXAFS spectra obtained from XRD or DFT-modeled structures can be used to ascertain local structural information from an experimental EXAFS spectrum. With fast data acquisition at modern synchrotrons, it is also possible to follow the kinetic transformation of homogeneous compounds under realistic reaction conditions while gaining insight into the structural and electronic changes happening at the metal atom. C1 [Nelson, Ryan C.; Miller, Jeffrey T.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Nelson, RC (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM millerjt@anl.gov RI ID, MRCAT/G-7586-2011 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences; U.S Department of Energy [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Department of Energy; MRCAT FX Thanks to Elizabeth Mader and Marc J. A. Johnson (Argonne National Laboratory) for their technical and scientific assistance. We would also like to acknowledge Julia Khusnutdinova and Liviu Mirica at the Dept. of Chemistry, Washington University in St. Louis, for their donation of the Pd complexes, and Justin Lummiss and Deryn Fogg at the Dept. of Chemistry, University of Ottawa, for the Ru complex. This work is supported by U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Argonne is operated by UChicago Argonne, LLC, for the U.S Department of Energy under contract DE-AC02-06CH11357. X-ray absorption measurements were performed at the insertion-device beamline of the Materials Research Collaborative Access Team (MR-CAT) at the Advanced Photon Source located within the Argonne National Laboratory. Use of the APS was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357 operated by UChicago Argonne, LLC. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. NR 62 TC 28 Z9 28 U1 3 U2 43 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2044-4753 J9 CATAL SCI TECHNOL JI Catal. Sci. Technol. PY 2012 VL 2 IS 3 BP 461 EP 470 DI 10.1039/c2cy00343k PG 10 WC Chemistry, Physical SC Chemistry GA 905RR UT WOS:000301291200001 ER PT J AU Subramanian, ND Kumar, CSSR Watanabe, K Fischer, P Tanaka, R Spivey, JJ AF Subramanian, Nachal D. Kumar, Challa S. S. R. Watanabe, Kazuo Fischer, Peter Tanaka, Ryo Spivey, James J. TI A DRIFTS study of CO adsorption and hydrogenation on Cu-based core-shell nanoparticles SO CATALYSIS SCIENCE & TECHNOLOGY LA English DT Article ID DIFFUSE-REFLECTANCE FTIR; METHANOL SYNTHESIS; ALCOHOL SYNTHESIS; BIMETALLIC NANOPARTICLES; MICROFLUIDIC SYNTHESIS; COBALT NANOPARTICLES; COPPER NANOPARTICLES; SYNTHESIS CATALYSTS; SUPPORTED RHODIUM; CARBON-MONOXIDE AB Core-shell nanoparticles are being considered for various applications due to their controllable atomic structure and improved properties compared to their bulk counterparts. In the present work, we have synthesized Cu@Mn3O4 and Cu@Co3O4 (core@shell) nanocatalysts using wet-chemical synthesis methods involving organic surfactants, and probed their surfaces using CO and H-2 under reaction conditions using diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). The surfactant ligands used in the synthesis of the nanoparticles must be removed to allow access to the active catalyst sites. These ligands can be removed by oxidation, allowing adsorption of CO and H-2. This work reports the DRIFTS results of CO adsorption and hydrogenation on Cu@Mn3O4 and Cu@Co3O4 nanoparticles after removing the ligands. The CO hydrogenation results were in agreement with the DRIFTS results, which suggested that the Cu@Co3O4 nanoparticles adsorb CO both dissociatively and associatively, creating a balance between molecular CO required for CO insertion and dissociated surface carbon species required for chain growth. This resulted in higher selectivities towards C2+ alcohols on this catalyst. On the other hand, the Cu@Mn3O4 nanoparticles showed a higher CO uptake and a lower CO dissociation activity, which resulted in a lower CHx concentration on the surface, thus limiting the rate of the CO insertion step required to form higher alcohols. C1 [Subramanian, Nachal D.; Spivey, James J.] Louisiana State Univ, Cain Dept Chem Engn, Baton Rouge, LA 70803 USA. [Subramanian, Nachal D.; Kumar, Challa S. S. R.; Spivey, James J.] Louisiana State Univ, Ctr Atom Level Catalyst Design, Baton Rouge, LA 70803 USA. [Kumar, Challa S. S. R.] Louisiana State Univ, Ctr Adv Microstruct & Devices, Baton Rouge, LA 70803 USA. [Watanabe, Kazuo; Tanaka, Ryo] Tokyo Univ Sci, Dept Chem, Tokyo 1620826, Japan. [Fischer, Peter] Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. RP Subramanian, ND (reprint author), Louisiana State Univ, Cain Dept Chem Engn, Baton Rouge, LA 70803 USA. EM jjspivey@lsu.edu RI Watanabe, Kazuo/D-2016-2011; Fischer, Peter/A-3020-2010 OI Fischer, Peter/0000-0002-9824-9343 FU Center for Atomic Level Catalyst Design, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001058]; Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05-CH11231] FX This material is based upon work supported as part of the Center for Atomic Level Catalyst Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001058. The soft X-ray microscope at the ALS 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-AC02-05-CH11231. NR 61 TC 11 Z9 12 U1 1 U2 54 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2044-4753 J9 CATAL SCI TECHNOL JI Catal. Sci. Technol. PY 2012 VL 2 IS 3 BP 621 EP 631 DI 10.1039/c2cy00413e PG 11 WC Chemistry, Physical SC Chemistry GA 905RR UT WOS:000301291200023 ER PT J AU Szalay, PG Muller, T Gidofalvi, G Lischka, H Shepard, R AF Szalay, Peter G. Mueller, Thomas Gidofalvi, Gergely Lischka, Hans Shepard, Ron TI Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications SO CHEMICAL REVIEWS LA English DT Review ID ELECTRON-PAIR APPROXIMATION; MATRIX RENORMALIZATION-GROUP; EFFECTIVE CORE POTENTIALS; SPIN-ORBIT OPERATORS; RELATIVISTIC EFFECTIVE POTENTIALS; COUPLED-CLUSTER METHOD; CONTRACTED SCHRODINGER-EQUATION; PLESSET PERTURBATION-THEORY; COMPLETE ACTIVE SPACE; AB-INITIO PSEUDOPOTENTIALS C1 [Shepard, Ron] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Szalay, Peter G.] Eotvos Lorand Univ, Inst Chem, Lab Theoret Chem, H-1518 Budapest, Hungary. [Mueller, Thomas] Forschungszentrum Julich, Inst Adv Simulat, Julich Supercomp Ctr, D-52425 Julich, Germany. [Gidofalvi, Gergely] Gonzaga Univ, Dept Chem & Biochem, Spokane, WA 99258 USA. [Lischka, Hans] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA. [Lischka, Hans] Univ Vienna, Inst Theoret Phys, A-1090 Vienna, Austria. RP Shepard, R (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM szalay@chem.elte.hu; th.mueller@fz-juelich.de; gidofalvi@gonzaga.edu; hans.lischka@univie.ac.at; shepard@tcg.anl.gov RI Lischka, Hans/A-8802-2015; Szalay, Peter/C-8879-2015 OI Szalay, Peter/0000-0003-1885-3557 FU Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy [DE-AC02-06CH11357]; Hungarian American Enterprise Scholarship Foundation (HAESF); Orszagos Tudomanyos Kutatasi Alap (OTKA) [F72423]; European Union; European Social Fund [TAMOP 4.2.1/B-09/1/KMR-2010-0003]; Austrian Science Fund [F41]; National Science Foundation [OISE-0730114]; Robert A. Welch Foundation [D-0005]; Research Corporation for Science Advancement; Howard Hughes Medical Institute; John-von-Neumann Centre for Computing FX The authors gratefully acknowledge many discussions with our senior collaborators, Profs. Isaiah Shavitt and Russell M. Pitzer, who have inspired and stimulated our interests in the topics discussed in this review. We also thank the reviewers for their careful reading of this long paper and for many useful suggestions. R.S. was supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy under Contract DE-AC02-06CH11357. P.G.S. acknowledges financial support by the Hungarian American Enterprise Scholarship Foundation (HAESF) during his sabbatical stay at the University of Florida and by Orszagos Tudomanyos Kutatasi Alap (OTKA; Grant No. F72423). Contribution from TAMOP, supported by the European Union and cofinanced by the European Social Fund (Grant Agreement No. TAMOP 4.2.1/B-09/1/KMR-2010-0003) is also acknowledged. H.L. was supported by the Austrian Science Fund within the framework of the Special Research Program F41 (ViCoM); this work was performed as part of research supported by the National Science Foundation Partnership in International Research and Education (PIRE) Grant No. OISE-0730114; support was also provided by the Robert A. Welch Foundation under Grant No. D-0005. G.G. was supported by an award from Research Corporation for Science Advancement and a grant to Gonzaga University from the Howard Hughes Medical Institute through the Undergraduate Science Education Program. T.M. acknowledges support by the John-von-Neumann Centre for Computing. NR 862 TC 158 Z9 160 U1 20 U2 141 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0009-2665 EI 1520-6890 J9 CHEM REV JI Chem. Rev. PD JAN PY 2012 VL 112 IS 1 BP 108 EP 181 DI 10.1021/cr200137a PG 74 WC Chemistry, Multidisciplinary SC Chemistry GA 902ZO UT WOS:000301082900004 PM 22204633 ER PT J AU Austin, BM Zubarev, DY Lester, WA AF Austin, Brian M. Zubarev, Dmitry Yu. Lester, William A., Jr. TI Quantum Monte Carlo and Related Approaches SO CHEMICAL REVIEWS LA English DT Review ID INITIO ELECTRONIC-STRUCTURE; SLATER WAVE-FUNCTIONS; H BOND-DISSOCIATION; GROUND-STATE; EXCITED-STATES; RANDOM-WALK; SCHRODINGER-EQUATION; PERTURBATION-THEORY; ENERGY DERIVATIVES; GENETIC ALGORITHM C1 [Austin, Brian M.; Zubarev, Dmitry Yu.; Lester, William A., Jr.] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. [Lester, William A., Jr.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Lester, WA (reprint author), Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. EM walester@lbl.gov FU Petascale Initiative in Computational Science at the National Energy Research Scientific Computing Center; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [NSF CHE-0809969]; Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division of the U.S. Department of Energy [DE-AC03-76F00098] FX B.M.A. was supported by the Petascale Initiative in Computational Science at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under contract number DE-AC02-05CH11231. D.Yu.Z. was supported by the National Science Foundation under grant NSF CHE-0809969. W.A.L. was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division of the U.S. Department of Energy, under contract number DE-AC03-76F00098. NR 312 TC 79 Z9 79 U1 7 U2 81 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0009-2665 EI 1520-6890 J9 CHEM REV JI Chem. Rev. PD JAN PY 2012 VL 112 IS 1 BP 263 EP 288 DI 10.1021/cr2001564 PG 26 WC Chemistry, Multidisciplinary SC Chemistry GA 902ZO UT WOS:000301082900007 PM 22196085 ER PT J AU Gordon, MS Fedorov, DG Pruitt, SR Slipchenko, LV AF Gordon, Mark S. Fedorov, Dmitri G. Pruitt, Spencer R. Slipchenko, Lyudmila V. TI Fragmentation Methods: A Route to Accurate Calculations on Large Systems SO CHEMICAL REVIEWS LA English DT Review ID MOLECULAR-ORBITAL-METHOD; AB-INITIO CALCULATIONS; KERNEL ENERGY METHOD; DENSITY-FUNCTIONAL THEORY; QUANTUM-MECHANICAL CALCULATIONS; NONLINEAR-OPTICAL-PROPERTIES; CONSISTENT-FIELD METHOD; POLARIZABLE CONTINUUM MODEL; CHEMICAL-SHIFT CALCULATIONS; PROTEIN-LIGAND BINDING C1 [Gordon, Mark S.; Pruitt, Spencer R.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Gordon, Mark S.; Pruitt, Spencer R.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan. [Slipchenko, Lyudmila V.] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA. RP Gordon, MS (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA. EM mark@si.msg.chem.iastate.edu RI Slipchenko, Lyudmila/G-5182-2012 FU MEXT, Japan; National Science Foundation; Air Force Office of Scientific Research; Department of Energy; ACS Petroleum Research Foundation FX D.G.F. thanks Professor Kazuo Kitaura for numerous fruitful and inspiring discussions. S.R.P. and M.S.G. thank Professor Michael Collins and Dr. Anuja Rahalkar for helpful discussions regarding the SFM and MTA methods. D.G.F. was partially supported by the Next Generation Super Computing Project, Nanoscience Program (MEXT, Japan). This work was supported in part by grants from the National Science Foundation (Petascale Applications S.R.P., D.G.F., M.S.G.; CAREER award L.V.S.), by the Air Force Office of Scientific Research (S.R.P., M.S.G.), by a grant from the Department of Energy ASCR and BES programs to the Ames Laboratory (M.S.G.), and by ACS Petroleum Research Foundation (L.V.S.). NR 579 TC 329 Z9 329 U1 13 U2 179 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0009-2665 EI 1520-6890 J9 CHEM REV JI Chem. Rev. PD JAN PY 2012 VL 112 IS 1 BP 632 EP 672 DI 10.1021/cr200093j PG 41 WC Chemistry, Multidisciplinary SC Chemistry GA 902ZO UT WOS:000301082900016 PM 21866983 ER PT J AU Tobimatsu, Y Elumalai, S Grabber, JH Davidson, CL Pan, XJ Ralph, J AF Tobimatsu, Yuki Elumalai, Sasikumar Grabber, John H. Davidson, Christy L. Pan, Xuejun Ralph, John TI Hydroxycinnamate Conjugates as Potential Monolignol Replacements: In vitro Lignification and Cell Wall Studies with Rosmarinic Acid SO CHEMSUSCHEM LA English DT Article DE biomass; plant cells; enzymes; lignin; polymerization ID PEROXIDASE-CATALYZED POLYMERIZATION; ALFALFA MEDICAGO-SATIVA; LIGNIN COMPOSITION; CROSS-LINKING; CAFFEIC ACID; DEHYDROGENATIVE POLYMERIZATIONS; 5-HYDROXYCONIFERYL ALCOHOL; ENZYMATIC-HYDROLYSIS; ETHANOL-PRODUCTION; COUPLING REACTIONS AB The plasticity of lignin biosynthesis should permit the inclusion of new compatible phenolic monomers, such as rosmarinic acid (RA) and analogous catechol derivatives, into cell-wall lignins that are consequently less recalcitrant to biomass processing. In vitro lignin polymerization experiments revealed that RA readily underwent peroxidase-catalyzed copolymerization with monolignols and lignin oligomers to form polymers with new benzodioxane inter-unit linkages. Incorporation of RA permitted extensive depolymerization of synthetic lignins by mild alkaline hydrolysis, presumably by cleavage of ester intra-unit linkages within RA. Copolymerization of RA with monolignols into maize cell walls by in situ peroxidases significantly enhanced alkaline lignin extractability and promoted subsequent cell wall saccharification by fungal enzymes. Incorporating RA also improved cell wall saccharification by fungal enzymes and by rumen microflora even without alkaline pretreatments, possibly by modulating lignin hydrophobicity and/or limiting cell wall cross-linking. Consequently, we anticipate that bioengineering approaches for partial monolignol substitution with RA and analogous plant hydroxycinnamates would permit more efficient utilization of plant fiber for biofuels or livestock production. C1 [Tobimatsu, Yuki; Davidson, Christy L.; Ralph, John] Univ Wisconsin, Dept Biochem, Enzyme Inst, Madison, WI 53726 USA. [Elumalai, Sasikumar; Pan, Xuejun; Ralph, John] Univ Wisconsin, Dept Biol Syst Engn, Madison, WI 53706 USA. [Grabber, John H.] USDA ARS, US Dairy Forage Res Ctr, Madison, WI 53706 USA. [Ralph, John] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. [Ralph, John] Univ Wisconsin, Wisconsin Bioenergy Initiat, Madison, WI 53706 USA. RP Tobimatsu, Y (reprint author), Univ Wisconsin, Dept Biochem, Enzyme Inst, 1710 Univ Ave, Madison, WI 53726 USA. EM tobimatsu@wisc.edu; jralph@wisc.edu FU Stanford University; USDA-ARS; US DOE Great Lakes Bioenergy Research Center (DOE Office of Science) [BER DE-FC02-07ER64494]; Japan Society for the Promotion of Science (JSPS) FX The authors gratefully acknowledge Drs. Hoon Kim, Fachuang Lu, and Jorge Rencoret Pazo for helpful suggestions and assistance with NMR spectroscopy, and Dr. Kim also for providing compounds for cell wall lignification experiments. This work was supported primarily by a grant to J.R. and X.P. from Stanford University's Global Climate and Energy Project (GCEP) and by USDA-ARS in-house funds to J.G. The authors also acknowledge partial funding from the US DOE Great Lakes Bioenergy Research Center (DOE Office of Science BER DE-FC02-07ER64494). Y.T. gratefully acknowledges Postdoctoral Fellowship support from the Japan Society for the Promotion of Science (JSPS). NR 79 TC 25 Z9 25 U1 3 U2 43 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1864-5631 J9 CHEMSUSCHEM JI ChemSusChem PY 2012 VL 5 IS 4 BP 676 EP 686 DI 10.1002/cssc.201100573 PG 11 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA 917HV UT WOS:000302164500013 PM 22359379 ER PT J AU Couck, S Gobechiya, E Kirschhock, CEA Serra-Crespo, P Juan-Alcaniz, J Joaristi, AM Stavitski, E Gascon, J Kapteijn, F Baron, GV Denayer, JFM AF Couck, Sarah Gobechiya, Elena Kirschhock, Christine E. A. Serra-Crespo, Pablo Juan-Alcaniz, Jana Joaristi, Alberto Martinez Stavitski, Eli Gascon, Jorge Kapteijn, Freek Baron, Gino V. Denayer, Joeri F. M. TI Adsorption and Separation of Light Gases on an Amino-Functionalized Metal-Organic Framework: An Adsorption and In Situ XRD Study SO CHEMSUSCHEM LA English DT Article DE adsorption; carbon dioxide; metal-organic frameworks; methane; separation ID CARBON-DIOXIDE CAPTURE; ZEOLITIC IMIDAZOLATE FRAMEWORKS; CO2 ADSORPTION; MOLECULAR SIMULATION; HYDROCARBON ADSORPTION; STRUCTURAL TRANSITIONS; TEREPHTHALATE MIL-53; POWDER DIFFRACTION; MESOPOROUS SILICA; SWING ADSORPTION AB The NH2-MIL-53(Al) metalorganic framework was studied for its use in the separation of CO2 from CH4, H2, N2 C2H6 and C3H8 mixtures. Isotherms of methane, ethane, propane, hydrogen, nitrogen, and CO2 were measured. The atypical shape of these isotherms is attributed to the breathing properties of the material, in which a transition from a very narrow pore form to a narrow pore form and from a narrow pore form to a large pore form occurs, depending on the total pressure and the nature of the adsorbate, as demonstrated by in situ XRD patterns measured during adsorption. Apart from CO2, all tested gases interacted weakly with the adsorbent. As a result, they are excluded from adsorption in the narrow pore form of the material at low pressure. CO2 interacted much more strongly and was adsorbed in significant amounts at low pressure. This gives the material excellent properties to separate CO2 from other gases. The separation of CO2 from methane, nitrogen, hydrogen, or a combination of these gases has been demonstrated by breakthrough experiments using pellets of NH2-MIL-53(Al). The effect of total pressure (130 bar), gas composition, temperature (303403 K) and contact time has been examined. In all cases, CO2 was selectively adsorbed, whereas methane, nitrogen, and hydrogen nearly did not adsorb at all. Regeneration of the adsorbent by thermal treatment, inert purge gas stripping, and pressure swing has been demonstrated. The NH2-MIL-53(Al) pellets retained their selectivity and capacity for more than two years. C1 [Couck, Sarah; Baron, Gino V.; Denayer, Joeri F. M.] Vrije Univ Brussel, Dept Chem Engn, B-1050 Brussels, Belgium. [Gobechiya, Elena; Kirschhock, Christine E. A.] Katholieke Univ Leuven, Ctr Surface Chem & Catalysis, B-3001 Heverlee, Belgium. [Serra-Crespo, Pablo; Juan-Alcaniz, Jana; Joaristi, Alberto Martinez; Gascon, Jorge; Kapteijn, Freek] Delft Univ Technol, NL-2628 BL Delft, Netherlands. [Stavitski, Eli] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA. RP Couck, S (reprint author), Vrije Univ Brussel, Dept Chem Engn, Pl Laan 2, B-1050 Brussels, Belgium. EM joeri.denayer@vub.ac.be RI Kapteijn, Frederik /F-2031-2010; Gascon, Jorge/E-8798-2010; Juan-Alcaniz, Jana/F-7875-2010; Serra-Crespo, Pablo/A-3170-2012; Stavitski, Eli/C-4863-2009; Group, CE/C-3853-2009; Denayer, Joeri/A-7129-2008; Gascon, Joaquim/M-3598-2015; OI Kapteijn, Frederik /0000-0003-0575-7953; Gascon, Jorge/0000-0001-7558-7123; Denayer, Joeri/0000-0001-5587-5136; Gascon, Joaquim/0000-0002-5045-1585; Serra Crespo, Pablo/0000-0002-5106-0527 FU Hercules foundation (medium-scale research infrastructure); Dutch National Science Foundation (NWO-CW VENI); ESA; Belgian Prodex office; Belgian government through the IAP-PAI network; Flemish government FX For this research, we used infrastructure funded by the Hercules foundation (medium-scale research infrastructure). We thank the ESRF for the provision of the beamtime at the BM01A beamline and we are grateful to Dr. Yaroslav Filinchuk for his assistance during the use of the beamline (SNBL at ESRF). We thank the Dutch National Science Foundation (NWO-CW VENI) for financial support. C.E.A.K. and E.G. acknowledge financial support by the ESA and the Belgian Prodex office. The work was supported by the Belgian government through the IAP-PAI network and by the Flemish government through long-term structural funding (Methusalem). NR 91 TC 56 Z9 56 U1 11 U2 145 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1864-5631 EI 1864-564X J9 CHEMSUSCHEM JI ChemSusChem PY 2012 VL 5 IS 4 BP 740 EP 750 DI 10.1002/cssc.201100378 PG 11 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA 917HV UT WOS:000302164500021 PM 22378615 ER PT J AU Carroll, KJ Yang, MC Veith, GM Dudney, NJ Meng, YS AF Carroll, Kyler J. Yang, Ming-Che Veith, Gabriel M. Dudney, Nancy J. Meng, Ying Shirley TI Intrinsic Surface Stability in LiMn2-xNixO4-delta (x=0.45, 0.5) High Voltage Spinel Materials for Lithium Ion Batteries SO ELECTROCHEMICAL AND SOLID STATE LETTERS LA English DT Article AB This work reports the surface stability of the high voltage Li ion cathode LiMn2-xNixO4-delta (x = 0.5, 0.45) by comparing thin film and powder composite electrodes after cycling using X-ray photoelectron spectroscopy. The thin film electrodes offer the ability to probe the surface of the material without the need of a conductive agent and polymer binder typically used in composite electrodes. The results suggest that neither oxidation of PF6 to POF3 nor the decomposition of ethylene carbonate or dimethylene carbonate occurs on the surface of the spinel material. These results confirm the enhanced cycling stability and rate capability associated with the high voltage spinel material and suggests that the SEI layer forms due to the reaction of electrochemically inactive components in composite electrodes with the electrolyte. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.008206esl] All rights reserved. C1 [Carroll, Kyler J.; Meng, Ying Shirley] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA. [Yang, Ming-Che; Meng, Ying Shirley] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Veith, Gabriel M.; Dudney, Nancy J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Carroll, KJ (reprint author), Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA. EM shmeng@ucsd.edu RI Carroll, Kyler/F-3932-2011; Meng, Shirley /I-1276-2013; Dudney, Nancy/I-6361-2016 OI Carroll, Kyler/0000-0002-6259-7290; Dudney, Nancy/0000-0001-7729-6178 FU U.S. Department of Energy, Office of Basic Energy Sciences [DESC0002357]; Fluid Interface Reactions, Structures and Transport (FIRST) Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [ERKCC61]; Florida Energy System Consortium (FESC); U.S. Department of Energy's Office of Basic Energy Science, Division of Materials Sciences and Engineering; UT-Battelle, LLC FX YSM and KJC acknowledge the support from the U.S. Department of Energy, Office of Basic Energy Sciences under Award Number DESC0002357. NJD acknowledges the support from the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Centers funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (Award Number ERKCC61). MCY acknowledges the final support from Florida Energy System Consortium (FESC). A portion of this work was also supported by the U.S. Department of Energy's Office of Basic Energy Science, Division of Materials Sciences and Engineering, under contract with UT-Battelle, LLC. (GMV). MCY thanks the Major Analytical Instrumentation Center (MAIC) at the University of Florida. NR 23 TC 16 Z9 16 U1 1 U2 44 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 1099-0062 J9 ELECTROCHEM SOLID ST JI Electrochem. Solid State Lett. PY 2012 VL 15 IS 5 BP A72 EP A75 DI 10.1149/2.008206esl PG 4 WC Electrochemistry; Materials Science, Multidisciplinary SC Electrochemistry; Materials Science GA 910QS UT WOS:000301656700003 ER PT J AU Redmond, EL Setzler, BP Juhas, P Billinge, SJL Fuller, TF AF Redmond, Erin L. Setzler, Brian P. Juhas, Pavol Billinge, Simon J. L. Fuller, Thomas F. TI In-Situ Monitoring of Particle Growth at PEMFC Cathode under Accelerated Cycling Conditions SO ELECTROCHEMICAL AND SOLID STATE LETTERS LA English DT Article ID PAIR-DISTRIBUTION-FUNCTION; MEMBRANE FUEL-CELLS; PLATINUM NANOPARTICLES; ELECTROLYTE; INSTABILITY; MECHANISM AB An in-situ method to measure changes in catalyst particle size at the cathode of a proton exchange membrane fuel cell is demonstrated. Synchrotron X-rays, 58 keV, were used to measure the pair distribution function on an operating fuel cell and observe the growth of catalyst particles under accelerated degradation conditions. The stability of Pt/C and PtCo/C with different initial particle sizes was monitored over 3000 potential cycles. The increase in particle size was fit to a linear trend as a function of cycles. The most stable electrocatalyst was found to be the alloyed PtCo with the larger initial particle size. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.004206esl] All rights reserved. C1 [Redmond, Erin L.; Setzler, Brian P.; Fuller, Thomas F.] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. [Juhas, Pavol; 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 & Mat Sci Dept, Upton, NY 11973 USA. RP Redmond, EL (reprint author), Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. EM elredmon@gatech.edu OI Juhas, Pavol/0000-0001-8751-4458 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; National Science Foundation [CBET 1118294, DMR-0703940]; Toyota Motor Engineering & Manufacturing North America Inc. FX The authors thank the Structural Science Group and Debbie Myers at Argonne National Lab for helping with the experimental set-up. We would also like to thank Jeff Andrews and Brad Parker for machining the fuel cell hardware. 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. This material is based upon work supported by the National Science Foundation under grant No. CBET 1118294 and grant No. DMR-0703940. Toyota Motor Engineering & Manufacturing North America Inc. supported this work. NR 26 TC 13 Z9 13 U1 4 U2 33 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 1099-0062 J9 ELECTROCHEM SOLID ST JI Electrochem. Solid State Lett. PY 2012 VL 15 IS 5 BP B72 EP B74 DI 10.1149/2.004206esl PG 3 WC Electrochemistry; Materials Science, Multidisciplinary SC Electrochemistry; Materials Science GA 910QS UT WOS:000301656700008 ER PT J AU Shrestha, P Ochia, A Cheung, KP Campbell, JP Baumgart, H Harris, G AF Shrestha, P. Ochia, A. Cheung, K. P. Campbell, J. P. Baumgart, H. Harris, G. TI High-Speed Endurance and Switching Measurements for Memristive Switches SO ELECTROCHEMICAL AND SOLID STATE LETTERS LA English DT Article AB Accurate capture of the Set/Reset characteristics is a necessary but challenging task for the development of memristive switches. Here we describe and demonstrate a technique capable of meeting this challenge. This technique can measure the transient current during the Set/Reset operation with a rise time of 4 ns and simultaneously measure the OFF state resistance (R-off) to 1.6G Omega and the ON state resistance (R-on) to less than 10 Omega. It can also rapidly cycle through the sense states to study endurance. Solid electrolyte Pt/Ta2O5/Cu memristive switches (R-on/R-off ratio of > 10(4)) are used to highlight this new measurement capability. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.002206esl] All rights reserved. C1 [Shrestha, P.; Ochia, A.; Cheung, K. P.; Campbell, J. P.] NIST, Semicond & Dimens Metrol Div, Gaithersburg, MD 20899 USA. [Shrestha, P.; Baumgart, H.] Old Dominion Univ, Dept Elect & Comp Engn, Norfolk, VA 23529 USA. [Baumgart, H.] Thomas Jefferson Natl Accelerator Facil, Appl Res Ctr, Newport News, VA 23606 USA. [Ochia, A.; Harris, G.] Howard Univ, Dept Elect Engn, Washington, DC 20059 USA. RP Shrestha, P (reprint author), NIST, Semicond & Dimens Metrol Div, Gaithersburg, MD 20899 USA. EM kin.cheung@nist.gov NR 12 TC 5 Z9 5 U1 1 U2 9 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 1099-0062 EI 1944-8775 J9 ELECTROCHEM SOLID ST JI Electrochem. Solid State Lett. PY 2012 VL 15 IS 5 BP H173 EP H175 DI 10.1149/2.002206esl PG 3 WC Electrochemistry; Materials Science, Multidisciplinary SC Electrochemistry; Materials Science GA 910QS UT WOS:000301656700026 ER PT J AU Rahilly, P Li, DH Guo, QH Zhu, JX Ortega, R Quinn, NWT Harmon, TC AF Rahilly, Patrick Li, Donghai Guo, Qinghua Zhu, Jinxia Ortega, Ricardo Quinn, Nigel W. T. Harmon, Thomas C. TI Mapping swamp timothy (Crypsis schoenoides) seed productivity using spectral values and vegetation indices in managed wetlands SO INTERNATIONAL JOURNAL OF REMOTE SENSING LA English DT Article ID HYPERSPECTRAL IMAGERY; GLOBAL VEGETATION; CALIFORNIA; BIOMASS; CLASSIFICATION; TEXTURE; AERIAL; AREA; REFLECTANCE; REGRESSION AB This work examines the potential to predict the annual seed productivity of swamp timothy (Crypsis schoenoides) in two Central California managed wetlands by correlating spectral reflectance values and associated spectral vegetation indices (SVIs) calculated from two sets of high-resolution aerial images (May and June 2006) to collected vegetation data. An object-based segmentation approach incorporating image textural properties was also investigated. The June image provided better predictive capacity relative to May, a result that underscores the importance of imagery timing to coincide with optimal vegetation status. The simple ratio (SR) derived from the June image proved to be the best predictor of swamp timothy dry seed productivity (R-2 = 0.566, standard error (SE) = 29.3 g m(-2)). Addition of object-based texture information did not significantly increase the accuracy of seed mass estimations. Using the SR-seed biomass model, a seed productivity map was created demonstrating the potential utility of this approach as a tool for resource managers. C1 [Rahilly, Patrick; Li, Donghai; Guo, Qinghua; Zhu, Jinxia; Quinn, Nigel W. T.; Harmon, Thomas C.] Univ Calif, Sierra Nevada Res Inst, Sch Engn, Merced, CA 95343 USA. [Rahilly, Patrick; Ortega, Ricardo] Grassland Water Dist Org, Los Banos, CA 93635 USA. [Quinn, Nigel W. T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Rahilly, P (reprint author), Univ Calif, Sierra Nevada Res Inst, Sch Engn, Merced, CA 95343 USA. EM prahilly@ucmerced.edu RI Quinn, Nigel/G-2407-2015 OI Quinn, Nigel/0000-0003-3333-4763 FU State Water Resources Control Board [04-312-555-1]; University of California; California Department of Water Resources, California Department of Fish and Game (CalFed) [P0640003-01]; National Science Foundation [CCR-0120778, EF-0410408] FX Funding for this work was provided by the State Water Resources Control Board (Grant # 04-312-555-1), the University of California Salinity Drainage Program, the California Department of Water Resources, California Department of Fish and Game (CalFed Agreement #P0640003-01) and the National Science Foundation (Awards #CCR-0120778 and EF-0410408). NR 49 TC 0 Z9 0 U1 1 U2 19 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0143-1161 EI 1366-5901 J9 INT J REMOTE SENS JI Int. J. Remote Sens. PY 2012 VL 33 IS 16 BP 4902 EP 4918 DI 10.1080/01431161.2011.571296 PG 17 WC Remote Sensing; Imaging Science & Photographic Technology SC Remote Sensing; Imaging Science & Photographic Technology GA 917JE UT WOS:000302169400005 ER PT J AU Tarver, CM AF Tarver, Craig M. TI Modeling Detonation Experiments on Triaminotrinitrobenzene (TATB)-Based Explosives LX-17, PBX 9502, and Ultrafine TATB SO JOURNAL OF ENERGETIC MATERIALS LA English DT Article DE detonation; ignition and growth; modeling; triaminotrinitrobenzene ID SHOCK INITIATION; WAVES; ZONES AB Previously determined ignition and growth reactive flow model parameters for detonating LX-17 (92.5% triaminotrinitrobenzene [TATB], 7.5% Kel-F binder), PBX 9502 (95% TATB, 5% Kel-F), and pure ultrafine TATB were used to calculate the results of two new experiments. Continuous detonation velocity measurements were made using embedded fiber optic (EFO) diagnostic probes in ambient temperature (25 degrees C) LX-17 cylinders of various diameters. In double-cylinder corner turning tests, the times required for cold (-54 degrees C), warm (75 degrees C), and 25 degrees C LX-17, PBX 9502, and ultrafine TATB detonation waves to propagate around 90 degrees corners were measured. The calculated detonation velocities and arrival times agreed closely with the measurements from both experiments. C1 Lawrence Livermore Natl Lab, Energet Mat Ctr, Livermore, CA 94551 USA. RP Tarver, CM (reprint author), Lawrence Livermore Natl Lab, Energet Mat Ctr, L-282,7000 East Ave, Livermore, CA 94551 USA. EM tarver1@llnl.gov FU United States Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The author thanks the late Dr. David Hare for his EFO probe results and his great enthusiasm and Dr. Edward Lee for many excellent discussions. This work was performed under the auspices of the United States Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 41 TC 7 Z9 7 U1 5 U2 33 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 0737-0652 J9 J ENERG MATER JI J. Energ. Mater. PY 2012 VL 30 IS 3 BP 220 EP 251 DI 10.1080/07370652.2011.563770 PG 32 WC Chemistry, Applied; Chemistry, Physical; Engineering, Chemical; Materials Science, Multidisciplinary SC Chemistry; Engineering; Materials Science GA 917KO UT WOS:000302174300004 ER PT J AU Catino, F Villadoro, G Zwirner, F AF Catino, Francesca Villadoro, Giovanni Zwirner, Fabio TI On Fayet-Iliopoulos terms and de Sitter vacua in supergravity: some easy pieces SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Supersymmetry Breaking; Extended Supersymmetry; Supergravity Models; Anomalies in Field and String Theories ID GAUGED U(1)(R) SYMMETRY; SUPERSYMMETRY BREAKING; LOCAL SUPERSYMMETRY; N=1 SUPERGRAVITY; R-SYMMETRY; INVARIANCE; ANOMALIES; MATTER AB We clarify a number of issues on Fayet-Iliopoulos (FI) terms in supergravity, keeping the formalism at a minumum and making use of explicit examples. We explain why, if the U(1) vector is massive everywhere in field space, FI terms are not genuine and can always be redefined away or introduced when they are not present. We formulate a simple anomaly-free model with a genuine FI term, a classically stable de Sitter (dS) vacuum and no global symmetries. We explore the relation between N = 2 and N = 1 FI terms by discussing N = 1 truncations of N = 2 models with classically stable dS vacua. C1 [Catino, Francesca; Zwirner, Fabio] Univ Padua, Dipartimento Fis, I-35131 Padua, Italy. [Catino, Francesca; Zwirner, Fabio] Ist Nazl Fis Nucl, Sez Padova, I-35131 Padua, Italy. [Villadoro, Giovanni] Stanford Univ, SLAC, Menlo Pk, CA 94025 USA. RP Catino, F (reprint author), Univ Padua, Dipartimento Fis, Via Marzolo 8, I-35131 Padua, Italy. EM francesca.catino@pd.infn.it; giovanni.villadoro@slac.stanford.edu; fabio.zwirner@pd.infn.it OI Zwirner, Fabio/0000-0002-0610-9846 FU European Programme Unification in the LHC Era [PITN-GA-2009-237920]; Fondazione Cariparo Excellence; ERC [267985, 228169]; Padova University [CPDA105015/10] FX We thank Kiwoon Choi, Gianguido Dall'Agata, Jean-Pierre Derendinger, Sergio Ferrara, Riccardo Rattazzi, Claudio Scrucca and Edward Witten for useful discussions. G.V. would like to thank the CERN Theory Unit and the Padua Theory Group for hospitality (luring different phases of this work. This research was supported in part by the European Programme Unification in the LHC Era, contract PITN-GA-2009-237920 (UNILHC), by the Fondazione Cariparo Excellence Grant String-derived supergravities with branes and fluxes and their phenomenological implications, by the ERC Advanced Grant no.267985 Electroweak Symmetry Breaking, Flavour and Dark Matter: One Solution for Three Mysteries (DaMeSyFla), by the Padova University Project CPDA105015/10. G.V. was partially supported by the ERC Advanced Grant no.228169 Physics beyond the standard model at the BBC and with atom interferometers (BSMOXFORD). NR 47 TC 7 Z9 7 U1 0 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 002 DI 10.1007/JHEP01(2012)002 PG 17 WC Physics, Particles & Fields SC Physics GA 890YC UT WOS:000300181800002 ER PT J AU Chatrchyan, S Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Bergauer, T Dragicevic, M Ero, J Fabjan, C Friedl, M Fruhwirth, R Ghete, VM Hammer, J Hansel, S Hoch, M Hormann, N Hrubec, J Jeitler, M Kiesenhofer, W Krammer, M Liko, D Mikulec, I Pernicka, M Rahbaran, B Rohringer, H Schofbeck, R Strauss, J Taurok, A Teischinger, F Trauner, C Wagner, P Waltenberger, W Walzel, G Widl, E Wulz, CE Mossolov, V Shumeiko, N Gonzalez, JS Bansal, S Benucci, L De Wolf, EA Janssen, X Luyckx, S Maes, T Mucibello, L Ochesanu, S Roland, B Rougny, R Selvaggi, M Van Haevermaet, H Van Mechelen, P Van Remortel, N Blekman, F Blyweert, S D'Hondt, J Suarez, RG Kalogeropoulos, A Maes, M Olbrechts, A Van Doninck, W Van Mulders, P Van Onsem, GP Villella, I Charaf, O Clerbaux, B De Lentdecker, G Dero, V Gay, APR Hammad, GH Hreus, T Marage, PE Raval, A Thomas, L Vander Marcken, G Vander Velde, C Vanlaer, P Adler, V Cimmino, A Costantini, S Grunewald, M Klein, B Lellouch, J Marinov, A Mccartin, J Ryckbosch, D Thyssen, F Tytgat, M Vanelderen, L Verwilligen, P Walsh, S Zaganidis, N Basegmez, S Bruno, G Caudron, J Ceard, L Gil, EC De Jeneret, JD Delaere, C Favart, D Giammanco, A Gregoire, G Hollar, J Lemaitre, V Liao, J Militaru, O Nuttens, C Ovyn, S Pagano, D Pin, A Piotrzkowski, K Schul, N Beliy, N Caebergs, T Daubie, E Alves, GA Damiao, DDJ Pol, ME Souza, MHG Alda, WL Carvalho, W Da Costa, EM Martins, CD De Souza, SF Figueiredo, DM Mundim, L Nogima, H Oguri, V Da Silva, WLP Santoro, A Do Amaral, SMS Sznajder, A Anjos, TS Bernardes, CA Dias, FA Tomei, TRFP Gregores, EM Lagana, C Marinho, F Mercadante, PG Novaes, SF Padula, SS Darmenov, N Genchev, V Iaydjiev, P Piperov, S Rodozov, M Stoykova, S Sultanov, G Tcholakov, V Trayanov, R Vutova, M Dimitrov, A Hadjiiska, R Karadzhinova, A Kozhuharov, V Litov, L Mateev, M Pavlov, B Petkov, P Bian, JG Chen, GM Chen, HS Jiang, CH Liang, D Liang, S Meng, X Tao, J Wang, J Wang, J Wang, X Wang, Z Xiao, H Xu, M Zang, J Zhang, Z Ban, Y Guo, S Guo, Y Li, W Mao, Y Qian, SJ Teng, H Zhu, B Zou, W Cabrera, A Moreno, BG Rios, AAO Oliveros, AFO Sanabria, JC Godinovic, N Lelas, D Lelas, K Plestina, R Polic, D Puljak, I Antunovic, Z Dzelalija, M Kovac, M Brigljevic, V Duric, S Kadija, K Luetic, J Morovic, S Attikis, A Galanti, M Mousa, J Nicolaou, C Ptochos, F Razis, PA Finger, M Finger, M Assran, Y Kamel, AE Khalil, S Mahmoud, MA Radi, A Hektor, A Kadastik, M Muntel, M Raidal, M Rebane, L Tiko, A Azzolini, V Eerola, P Fedi, G Voutilainen, M Czellar, S Harkonen, J Heikkinen, A Karimaki, V Kinnunen, R Kortelainen, MJ Lampen, T Lassila-Perini, K Lehti, S Linden, T Luukka, P Maenpaa, T Tuominen, E Tuominiemi, J Tuovinen, E Ungaro, D Wendland, L Banzuzi, K Karjalainen, A Korpela, A Tuuva, T Sillou, D Besancon, M Choudhury, S Dejardin, M Denegri, D Fabbro, B Faure, JL Ferri, F Ganjour, S Gentit, FX Givernaud, A Gras, P de Monchenault, GH Jarry, P Locci, E Malcles, J Marionneau, M Millischer, L Rander, J Rosowsky, A Shreyber, I Titov, M Verrecchia, P Baffioni, S Beaudette, F Benhabib, L Bianchini, L Bluj, M Broutin, C Busson, P Charlot, C Dahms, T Dobrzynski, L Elgammal, S de Cassagnac, RG Hague-Nauer, M Mine, P Mironov, C Ochando, C Paganini, P Sabes, D Salerno, R Sirois, Y Thiebaux, C Veelken, C Zabi, A Agram, JL Andrea, J Bloch, D Bodin, D Brom, JM Cardaci, M Chabert, EC Collard, C Conte, E Drouhin, F Ferro, C Fontaine, JC Gele, D Goerlach, U Greder, S Juillot, P Karim, M Le Bihan, AC Mikami, Y Van Hove, P Fassi, F Mercier, D Baty, C Beauceron, S Beaupere, N Bedjidian, M Bondu, O Boudoul, G Boumediene, D Brun, H Chasserat, J Chierici, R Contardo, D Depasse, P El Mamouni, H Fay, J Gascon, S Ille, B Kurca, T Le Grand, T Lethuillier, M Mirabito, L Perries, S Sordini, V Tosi, S Tschudi, Y Verdier, P Viret, S Lomidze, D Anagnostou, G Beranek, S Edelhoff, M Feld, L Heracleous, N Hindrichs, O Jussen, R Klein, K Merz, J Mohr, N Ostapchuk, A Perieanu, A Raupach, F Sammet, J Schael, S Sprenger, D Weber, H Weber, M Wittmer, B Zhukov, V Ata, M Dietz-Laursonn, E Erdmann, M Hebbeker, T Heidemann, C Hinzmann, A Hoepfner, K Klimkovich, T Klingebiel, D Kreuzer, P Lanske, D Lingemann, J Magass, C Merschmeyer, M Meyer, A Papacz, P Pieta, H Reithler, H Schmitz, SA Sonnenschein, L Steggemann, J Teyssier, D Bontenackels, M Cherepanov, V Davids, M Flugge, G Geenen, H Giffels, M Ahmad, WH Hoehle, F Kargoll, B Kress, T Kuessel, Y Linn, A Nowack, A Perchalla, L Pooth, O Rennefeld, J Sauerland, P Stahl, A Tornier, D Zoeller, MH Martin, MA Behrenhoff, W Behrens, U Bergholz, M Bethani, A Borras, K Cakir, A Campbell, A Castro, E Dammann, D Eckerlin, G Eckstein, D Flossdorf, A Flucke, G Geiser, A Hauk, J Jung, H Kasemann, M Katsas, P Kleinwort, C Kluge, H Knutsson, A Kramer, M Krucker, D Kuznetsova, E Lange, W Lohmann, W Mankel, R Marienfeld, M Melzer-Pellmann, IA Meyer, AB Mnich, J Mussgiller, A Olzem, J Petrukhin, A Pitzl, D Raspereza, A Rosin, M Schmidt, R Schoerner-Sadenius, T Sen, N Spiridonov, A Stein, M Tomaszewska, J Walsh, R Wissing, C Autermann, C Blobel, V Bobrovskyi, S Draeger, J Enderle, H Gebbert, U Gorner, M Hermanns, T Kaschube, K Kaussen, G Kirschenmann, H Klanner, R Lange, J Mura, B Naumann-Emme, S Nowak, F Pietsch, N Sander, C Schettler, H Schleper, P Schlieckau, E Schroder, M Schum, T Stadie, H Steinbruck, G Thomsen, J Barth, C Bauer, J Berger, J Buege, V Chwalek, T De Boer, W Dierlamm, A Dirkes, G Feindt, M Gruschke, J Hackstein, C Hartmann, F Heinrich, M Held, H Hoffmann, KH Honc, S Katkov, I Komaragiri, JR Kuhr, T Martschei, D Mueller, S Muller, T Niegel, M Oberst, O Oehler, A Ott, J Peiffer, T Quast, G Rabbertz, K Ratnikov, F Ratnikova, N Renz, M Rocker, S Saout, C Scheurer, A Schieferdecker, P Schilling, FP Schmanau, M Schott, G Simonis, HJ Stober, FM Troendle, D Wagner-Kuhr, J Weiler, T Zeise, M Ziebarth, EB Daskalakis, G Geralis, T Kesisoglou, S Kyriakis, A Loukas, D Manolakos, I Markou, A Markou, C Mavrommatis, C Ntomari, E Petrakou, E Gouskos, L Mertzimekis, TJ Panagiotou, A Saoulidou, N Stiliaris, E Evangelou, I Foudas, C Kokkas, P Manthos, N Papadopoulos, I Patras, V Triantis, FA Aranyi, A Bencze, G Boldizsar, L Hajdu, C Hidas, P Horvath, D Kapusi, A Krajczar, K Sikler, F Veres, GI Vesztergombi, G Beni, N Molnar, J Palinkas, J Szillasi, Z Veszpremi, V Raics, P Trocsanyi, ZL Ujvari, B Beri, SB Bhatnagar, V Dhingra, N Gupta, R Jindal, M Kaur, M Kohli, JM Mehta, MZ Nishu, N Saini, LK Sharma, A Singh, AP Singh, J Singh, SP Ahuja, S Choudhary, BC Gupta, P Kumar, A Kumar, A Malhotra, S Naimuddin, M Ranjan, K Shivpuri, RK Banerjee, S Bhattacharya, S Dutta, S Gomber, B Jain, S Jain, S Khurana, R Sarkar, S Choudhury, RK Dutta, D Kailas, S Kumar, V Mehta, P Mohanty, AK Pant, LM Shukla, P Aziz, T Guchait, M Gurtu, A Maity, M Majumder, D Majumder, G Mathew, T Mazumdar, K Mohanty, GB Saha, A Sudhakar, K Wickramage, N Banerjee, S Dugad, 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Contreras-Campana, C. Contreras-Campana, E. Duggan, D. Gershtein, Y. Gray, R. Halkiadakis, E. Hidas, D. Hits, D. Lath, A. Panwalkar, S. Patel, R. Richards, A. Rose, K. Schnetzer, S. Somalwar, S. Stone, R. Thomas, S. Cerizza, G. Hollingsworth, M. Spanier, S. Yang, Z. C. York, A. Eusebi, R. Flanagan, W. Gilmore, J. Gurrola, A. Kamon, T. Khotilovich, V. Montalvo, R. Osipenkov, I. Pakhotin, Y. Perloff, A. Safonov, A. Sengupta, S. Suarez, I. Tatarinov, A. Toback, D. Akchurin, N. Bardak, C. Damgov, J. Dudero, P. R. Jeong, C. Kovitanggoon, K. Lee, S. W. Libeiro, T. Mane, P. Roh, Y. Sill, A. Volobouev, I. Wigmans, R. Yazgan, E. Appelt, E. Brownson, E. Engh, D. Florez, C. Gabella, W. Issah, M. Johns, W. Johnston, C. Kurt, P. Maguire, C. Melo, A. Sheldon, P. Snook, B. Tuo, S. Velkovska, J. Arenton, M. W. Balazs, M. Boutle, S. Cox, B. Francis, B. Goadhouse, S. Goodell, J. Hirosky, R. Ledovskoy, A. Lin, C. Neu, C. Wood, J. Yohay, R. Gollapinni, S. Harr, R. Karchin, P. E. Don, C. Kottachchi Kankanamge Lamichhane, P. Mattson, M. Milstene, C. Sakharov, A. Anderson, M. Bachtis, M. Belknap, D. Bellinger, J. N. Carlsmith, D. Cepeda, M. Dasu, S. Efron, J. Friis, E. Gray, L. Grogg, K. S. Grothe, M. Hall-Wilton, R. Herndon, M. Herve, A. Klabbers, P. Klukas, J. Lanaro, A. Lazaridis, C. Leonard, J. Loveless, R. Mohapatra, A. Ojalvo, I. Parker, W. Ross, I. Savin, A. Smith, W. H. Swanson, J. Weinberg, M. CA CMS Collaboration TI Jet production rates in association with W and Z bosons in pp collisions at root s=7 TeV SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Hadron-Hadron Scattering ID P(P)OVER-BAR COLLISIONS; HADRON COLLIDERS; EVENTS AB Measurements of jet production rates in association with W and Z bosons for jet transverse momenta above 30 GeV are reported, using a sample of proton-proton collision events recorded by CMS at root s = 7 TeV, corresponding to an integrated luminosity of 36 pb(-1). The study includes the measurement of the normalized inclusive rates of jets sigma(V+ >= n jets)/sigma(V), where V represents either a W or a Z. In addition, the ratio of W to Z cross sections and the W charge asymmetry as a function of the number of associated jets are measured. A test of scaling at root s = 7 TeV is also presented. The measurements provide a stringent test of perturbative-QCD calculations and are sensitive to the possible presence of new physics. The results are in agreement with the predictions of a simulation that uses explicit matrix element calculations for final states with jets. C1 [Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.] Yerevan Phys Inst, Yerevan 375036, Armenia. [Adam, W.; Bergauer, T.; Dragicevic, M.; Eroe, J.; Fabjan, C.; Friedl, M.; Fruehwirth, R.; Ghete, V. M.; Hammer, J.; Haensel, S.; Hoch, M.; Hoermann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Krammer, M.; Liko, D.; Mikulec, I.; Pernicka, M.; Rahbaran, B.; Rohringer, H.; Schoefbeck, R.; Strauss, J.; Taurok, A.; Teischinger, F.; Trauner, C.; Wagner, P.; Waltenberger, W.; Walzel, G.; Widl, E.; Wulz, C. -E.] OeAW, Inst Hochenergiephys, Vienna, Austria. [Mossolov, V.; Shumeiko, N.; Gonzalez, J. Suarez] Natl Ctr Particle & High Energy Phys, Minsk, Byelarus. [Bansal, S.; Benucci, L.; De Wolf, E. A.; Janssen, X.; Luyckx, S.; Maes, T.; Mucibello, L.; Ochesanu, S.; Roland, B.; Rougny, R.; Selvaggi, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.] Univ Antwerp, B-2020 Antwerp, Belgium. [Blekman, F.; Blyweert, S.; D'Hondt, J.; Suarez, R. Gonzalez; Kalogeropoulos, A.; Maes, M.; Olbrechts, A.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.] Vrije Univ Brussel, Brussels, Belgium. [Charaf, O.; Clerbaux, B.; De Lentdecker, G.; Dero, V.; Gay, A. P. R.; Hammad, G. H.; Hreus, T.; Marage, P. E.; Raval, A.; Thomas, L.; Vander Marcken, G.; Vander Velde, C.; Vanlaer, P.] Univ Libre Bruxelles, Brussels, Belgium. [Adler, V.; Cimmino, A.; Costantini, S.; Grunewald, M.; Klein, B.; Lellouch, J.; Marinov, A.; Mccartin, J.; Ryckbosch, D.; Thyssen, F.; Tytgat, M.; Vanelderen, L.; Verwilligen, P.; Walsh, S.; Zaganidis, N.] Univ Ghent, B-9000 Ghent, Belgium. [Basegmez, S.; Bruno, G.; Caudron, J.; Ceard, L.; Gil, E. Cortina; De Jeneret, J. De Favereau; Delaere, C.; Favart, D.; Giammanco, A.; Gregoire, G.; Hollar, J.; Lemaitre, V.; Liao, J.; Militaru, O.; Nuttens, C.; Ovyn, S.; Pagano, D.; Pin, A.; Piotrzkowski, K.; Schul, N.] Catholic Univ Louvain, B-1348 Louvain, Belgium. [Beliy, N.; Caebergs, T.; Daubie, E.] Univ Mons, B-7000 Mons, Belgium. [Alves, G. A.; De Jesus Damiao, D.; Pol, M. E.; Souza, M. H. G.] Ctr Brasileiro Pesquisas Fis, Rio De Janeiro, Brazil. [Alda Junior, W. L.; Carvalho, W.; Da Costa, E. M.; De Oliveira Martins, C.; Fonseca De Souza, S.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Oguri, V.; Prado Da Silva, W. L.; Santoro, A.; Silva Do Amaral, S. M.; Sznajder, A.] Univ Estado Rio de Janeiro, BR-20550011 Rio De Janeiro, Brazil. [Anjos, T. S.; Bernardes, C. A.; Dias, F. A.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Lagana, C.; Marinho, F.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.] Univ Estadual Paulista, Inst Fis Teor, BR-01405 Sao Paulo, Brazil. [Darmenov, N.; Genchev, V.; Iaydjiev, P.; Piperov, S.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Tcholakov, V.; Trayanov, R.; Vutova, M.] Bulgarian Acad Sci, Inst Nucl Res & Nucl Energy, Sofia, Bulgaria. [Dimitrov, A.; Hadjiiska, R.; Karadzhinova, A.; Kozhuharov, V.; Litov, L.; Mateev, M.; Pavlov, B.; Petkov, P.] Univ Sofia, BU-1126 Sofia, Bulgaria. [Bian, J. G.; Chen, G. M.; Chen, H. S.; Jiang, C. H.; Liang, D.; Liang, S.; Meng, X.; Tao, J.; Wang, J.; Wang, J.; Wang, X.; Wang, Z.; Xiao, H.; Xu, M.; Zang, J.; Zhang, Z.] Inst High Energy Phys, Beijing 100039, Peoples R China. [Ban, Y.; Guo, S.; Guo, Y.; Li, W.; Mao, Y.; Qian, S. J.; Teng, H.; Zhu, B.; Zou, W.] Peking Univ, State Key Lab Nucl Phys & Tech, Beijing 100871, Peoples R China. [Cabrera, A.; Gomez Moreno, B.; Ocampo Rios, A. A.; Osorio Oliveros, A. F.; Sanabria, J. C.] Univ Los Andes, Bogota, Colombia. [Godinovic, N.; Lelas, D.; Lelas, K.; Plestina, R.; Polic, D.; Puljak, I.] Tech Univ Split, Split, Croatia. [Antunovic, Z.; Dzelalija, M.; Kovac, M.] Univ Split, Split, Croatia. [Brigljevic, V.; Duric, S.; Kadija, K.; Luetic, J.; Morovic, S.] Rudjer Boskovic Inst, Zagreb, Croatia. [Attikis, A.; Galanti, M.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.] Univ Cyprus, Nicosia, Cyprus. [Finger, M.; Finger, M., Jr.] Charles Univ Prague, Prague, Czech Republic. [Assran, Y.; Kamel, A. Ellithi; Khalil, S.; Mahmoud, M. A.; Radi, A.] Egyptian Network High Energy Phys, Acad Sci Res & Technol Arab Republ Egypt, Cairo, Egypt. [Hektor, A.; Kadastik, M.; Muentel, M.; Raidal, M.; Rebane, L.; Tiko, A.] NICPB, Tallinn, Estonia. [Azzolini, V.; Eerola, P.; Fedi, G.; Voutilainen, M.] Univ Helsinki, Dept Phys, Helsinki, Finland. [Czellar, S.; Harkonen, J.; Heikkinen, A.; Karimaki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampen, T.; Lassila-Perini, K.; Lehti, S.; Linden, T.; Luukka, P.; Maenpaa, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Ungaro, D.; Wendland, L.] Helsinki Inst Phys, Helsinki, Finland. [Banzuzi, K.; Karjalainen, A.; Korpela, A.; Tuuva, T.] Lappeenranta Univ Technol, Lappeenranta, Finland. [Sillou, D.] CNRS, IN2P3, Lab Annecy Le Vieux Phys Particules, Annecy Le Vieux, France. [Besancon, M.; Choudhury, S.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Ferri, F.; Ganjour, S.; Gentit, F. X.; Givernaud, A.; Gras, P.; de Monchenault, G. Hamel; Jarry, P.; Locci, E.; Malcles, J.; Marionneau, M.; Millischer, L.; Rander, J.; Rosowsky, A.; Shreyber, I.; Titov, M.; Verrecchia, P.] CEA Saclay, DSM IRFU, F-91191 Gif Sur Yvette, France. [Plestina, R.; Baffioni, S.; Beaudette, F.; Benhabib, L.; Bianchini, L.; Bluj, M.; Broutin, C.; Busson, P.; Charlot, C.; Dahms, T.; Dobrzynski, L.; Elgammal, S.; de Cassagnac, R. Granier; Hague-Nauer, M.; Mine, P.; Mironov, C.; Ochando, C.; Paganini, P.; Sabes, D.; Salerno, R.; Sirois, Y.; Thiebaux, C.; Veelken, C.; Zabi, A.; Bernet, C.] Ecole Polytech, CNRS, IN2P3, Lab Leprince Ringuet, F-91128 Palaiseau, France. [Agram, J. -L.; Andrea, J.; Bloch, D.; Bodin, D.; Brom, J. -M.; Cardaci, M.; Chabert, E. C.; Collard, C.; Conte, E.; Drouhin, F.; Ferro, C.; Fontaine, J. -C.; Gele, D.; Goerlach, U.; Greder, S.; Juillot, P.; Karim, M.; Le Bihan, A. -C.; Mikami, Y.; Van Hove, P.] Univ Haute Alsace Mulhouse, Univ Strasbourg, Inst Pluridisciplinaire Hubert Curien, CNRS,IN2P3, Strasbourg, France. [Fassi, F.; Mercier, D.] IN2P3, Ctr Calcul, Villeurbanne, France. [Baty, C.; Beauceron, S.; Beaupere, N.; Bedjidian, M.; Bondu, O.; Boudoul, G.; Boumediene, D.; Brun, H.; Chasserat, J.; Chierici, R.; Contardo, D.; Depasse, P.; El Mamouni, H.; Fay, J.; Gascon, S.; Ille, B.; Kurca, T.; Le Grand, T.; Lethuillier, M.; Mirabito, L.; Perries, S.; Sordini, V.; Tosi, S.; Tschudi, Y.; Verdier, P.; Viret, S.] Univ Lyon 1, CNRS, IN2P3, Inst Phys Nucl Lyon, F-69622 Villeurbanne, France. [Lomidze, D.] Tbilisi State Univ, Inst High Energy Phys & Informatizat, GE-380086 Tbilisi, Rep of Georgia. [Anagnostou, G.; Beranek, S.; Edelhoff, M.; Feld, L.; Heracleous, N.; Hindrichs, O.; Jussen, R.; Klein, K.; Merz, J.; Mohr, N.; Ostapchuk, A.; Perieanu, A.; Raupach, F.; Sammet, J.; Schael, S.; Sprenger, D.; Weber, H.; Weber, M.; Wittmer, B.; Zhukov, V.] Rhein Westfal TH Aachen, Inst Phys 1, Aachen, Germany. [Ata, M.; Dietz-Laursonn, E.; Erdmann, M.; Hebbeker, T.; Heidemann, C.; Hinzmann, A.; Hoepfner, K.; Klimkovich, T.; Klingebiel, D.; Kreuzer, P.; Lanske, D.; Lingemann, J.; Magass, C.; Merschmeyer, M.; Meyer, A.; Papacz, P.; Pieta, H.; Reithler, H.; Schmitz, S. A.; Sonnenschein, L.; Steggemann, J.; Teyssier, D.] Rhein Westfal TH Aachen, Phys Inst A 3, Aachen, Germany. [Bontenackels, M.; Cherepanov, V.; Davids, M.; Fluegge, G.; Geenen, H.; Giffels, M.; Ahmad, W. Haj; Hoehle, F.; Kargoll, B.; Kress, T.; Kuessel, Y.; Linn, A.; Nowack, A.; Perchalla, L.; Pooth, O.; Rennefeld, J.; Sauerland, P.; Stahl, A.; Tornier, D.; Zoeller, M. H.] Rhein Westfal TH Aachen, Phys Inst B 3, Aachen, Germany. [Martin, M. Aldaya; Behrenhoff, W.; Behrens, U.; Bergholz, M.; Bethani, A.; Borras, K.; Cakir, A.; Campbell, A.; Castro, E.; Dammann, D.; Eckerlin, G.; Eckstein, D.; Flossdorf, A.; Flucke, G.; Geiser, A.; Hauk, J.; Jung, H.; Kasemann, M.; Katsas, P.; Kleinwort, C.; Kluge, H.; Knutsson, A.; Kraemer, M.; Kruecker, D.; Kuznetsova, E.; Lange, W.; Lohmann, W.; Mankel, R.; Marienfeld, M.; Melzer-Pellmann, I. -A.; Meyer, A. B.; Mnich, J.; Mussgiller, A.; Olzem, J.; Petrukhin, A.; Pitzl, D.; Raspereza, A.; Rosin, M.; Schmidt, R.; Schoerner-Sadenius, T.; Sen, N.; Spiridonov, A.; Stein, M.; Tomaszewska, J.; Walsh, R.; Wissing, C.] DESY, Hamburg, Germany. [Autermann, C.; Blobel, V.; Bobrovskyi, S.; Draeger, J.; Enderle, H.; Gebbert, U.; Goerner, M.; Hermanns, T.; Kaschube, K.; Kaussen, G.; Kirschenmann, H.; Klanner, R.; Lange, J.; Mura, B.; Naumann-Emme, S.; Nowak, F.; Pietsch, N.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schroeder, M.; Schum, T.; Stadie, H.; Steinbrueck, G.; Thomsen, J.] Univ Hamburg, Hamburg, Germany. [Barth, C.; Bauer, J.; Berger, J.; Buege, V.; Chwalek, T.; De Boer, W.; Dierlamm, A.; Dirkes, G.; Feindt, M.; Gruschke, J.; Hackstein, C.; Hartmann, F.; Heinrich, M.; Held, H.; Hoffmann, K. H.; Honc, S.; Katkov, I.; Komaragiri, J. R.; Kuhr, T.; Martschei, D.; Mueller, S.; Mueller, Th; Niegel, M.; Oberst, O.; Oehler, A.; Ott, J.; Peiffer, T.; Quast, G.; Rabbertz, K.; Ratnikov, F.; Ratnikova, N.; Renz, M.; Roecker, S.; Saout, C.; Scheurer, A.; Schieferdecker, P.; Schilling, F. -P.; Schmanau, M.; Schott, G.; Simonis, H. J.; Stober, F. M.; Troendle, D.; Wagner-Kuhr, J.; Weiler, T.; Zeise, M.; Ziebarth, E. B.] Univ Karlsruhe, Inst Expt Kernphys, D-7500 Karlsruhe, Germany. [Daskalakis, G.; Geralis, T.; Kesisoglou, S.; Kyriakis, A.; Loukas, D.; Manolakos, I.; Markou, A.; Markou, C.; Mavrommatis, C.; Ntomari, E.; Petrakou, E.] Inst Nucl Phys Demokritos, Aghia Paraskevi, Greece. [Gouskos, L.; Mertzimekis, T. J.; Panagiotou, A.; Saoulidou, N.; Stiliaris, E.; Sphicas, P.] Univ Athens, Athens, Greece. [Evangelou, I.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Patras, V.; Triantis, F. A.] Univ Ioannina, GR-45110 Ioannina, Greece. [Aranyi, A.; Bencze, G.; Boldizsar, L.; Hajdu, C.; Hidas, P.; Horvath, D.; Kapusi, A.; Krajczar, K.; Sikler, F.; Veres, G. I.; Vesztergombi, G.] KFKI Res Inst Particle & Nucl Phys, Budapest, Hungary. [Horvath, D.; Beni, N.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Veszpremi, V.] Inst Nucl Res ATOMKI, Debrecen, Hungary. [Raics, P.; Trocsanyi, Z. L.; Ujvari, B.] Univ Debrecen, Debrecen, Hungary. [Beri, S. B.; Bhatnagar, V.; Dhingra, N.; Gupta, R.; Jindal, M.; Kaur, M.; Kohli, J. M.; Mehta, M. Z.; Nishu, N.; Saini, L. K.; Sharma, A.; Singh, A. P.; Singh, J.; Singh, S. P.] Panjab Univ, Chandigarh 160014, India. [Ahuja, S.; Choudhary, B. C.; Gupta, P.; Kumar, A.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Shivpuri, R. K.] Univ Delhi, Delhi 110007, India. [Banerjee, S.; Bhattacharya, S.; Dutta, S.; Gomber, B.; Jain, S.; Jain, S.; Khurana, R.; Sarkar, S.] Saha Inst Nucl Phys, Kolkata, India. [Choudhury, R. K.; Dutta, D.; Kailas, S.; Kumar, V.; Mehta, P.; Mohanty, A. K.; Pant, L. M.; Shukla, P.] Bhabha Atom Res Ctr, Mumbai 400085, Maharashtra, India. [Aziz, T.; Guchait, M.; Gurtu, A.; Maity, M.; Majumder, D.; Majumder, G.; Mathew, T.; Mazumdar, K.; Mohanty, G. B.; Saha, A.; Sudhakar, K.; Wickramage, N.] Tata Inst Fundamental Res, EHEP, Bombay 400005, Maharashtra, India. [Guchait, M.; Banerjee, S.; Dugad, S.; Mondal, N. K.] Tata Inst Fundamental Res, HECR, Bombay 400005, Maharashtra, India. [Arfaei, H.; Bakhshiansohi, H.; Etesami, S. M.; Fahim, A.; Hashemi, M.; Hesari, H.; Jafari, A.; Khakzad, M.; Mohammadi, A.; Najafabadi, M. Mohammadi; Mehdiabadi, S. Paktinat; Safarzadeh, B.; Zeinali, M.] Inst Res & Fundamental Sci IPM, Tehran, Iran. [Abbrescia, M.; Barbone, L.; Calabria, C.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Lusito, L.; Maggi, G.; Maggi, M.; Manna, N.; Marangelli, B.; My, S.; Nuzzo, S.; Pacifico, N.; Pierro, G. A.; Pompili, A.; Pugliese, G.; Romano, F.; Roselli, G.; Selvaggi, G.; Silvestris, L.; Trentadue, R.; Tupputi, S.; Zito, G.] Ist Nazl Fis Nucl, Sez Bari, I-70126 Bari, Italy. [Abbrescia, M.; Barbone, L.; Calabria, C.; De Palma, M.; Lusito, L.; Manna, N.; Marangelli, B.; Nuzzo, S.; Pacifico, N.; Pompili, A.; Roselli, G.; Selvaggi, G.; Tupputi, S.] Univ Bari, Bari, Italy. [Creanza, D.; De Filippis, N.; Iaselli, G.; Maggi, G.; My, S.; Pugliese, G.; Romano, F.] Politecn Bari, Bari, Italy. [Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Giunta, M.; Grandi, C.; Marcellini, S.; Meneghelli, M.; Montanari, A.; Navarria, F. L.; Odorici, F.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G.; Travaglini, R.] Ist Nazl Fis Nucl, Sez Bologna, I-40126 Bologna, Italy. [Braibant-Giacomelli, S.; Capiluppi, P.; Castro, A.; Cuffiani, M.; Fanfani, A.; Masetti, G.; Meneghelli, M.; Navarria, F. L.; Rossi, A. M.; Rovelli, T.; Siroli, G.; Travaglini, R.] Univ Bologna, Bologna, Italy. [Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.] Ist Nazl Fis Nucl, Sez Catania, I-95129 Catania, Italy. [Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.] Univ Catania, Catania, Italy. [Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gallo, E.; Gonzi, S.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.] Ist Nazl Fis Nucl, Sez Firenze, I-50125 Florence, Italy. [Ciulli, V.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gonzi, S.; Lenzi, P.] Univ Florence, Florence, Italy. [Benussi, L.; Bianco, S.; Colafranceschi, S.; Fabbri, F.; Piccolo, D.] Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy. [Fabbricatore, P.; Musenich, R.] Ist Nazl Fis Nucl, Sez Genova, I-16146 Genoa, Italy. [Benaglia, A.; De Guio, F.; Di Matteo, L.; Ghezzi, A.; Malvezzi, S.; Martelli, A.; Massironi, A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Sala, S.; de Fatis, T. Tabarelli] Ist Nazl Fis Nucl, Sez Milano Bicocca, I-20133 Milan, Italy. [Benaglia, A.; De Guio, F.; Di Matteo, L.; Ghezzi, A.; Martelli, A.; Massironi, A.; Paganoni, M.; Ragazzi, S.; de Fatis, T. Tabarelli] Univ Milano Bicocca, Milan, Italy. [Buontempo, S.; Montoya, C. A. Carrillo; Cavallo, N.; De Cosa, A.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Merola, M.; Paolucci, P.] Ist Nazl Fis Nucl, Sez Napoli, I-80125 Naples, Italy. [De Cosa, A.; Merola, M.] Univ Naples Federico II, Naples, Italy. [Azzi, P.; Bacchetta, N.; Bellan, P.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dorigo, T.; Dosselli, U.; Fanzago, F.; Gasparini, F.; Gasparini, U.; Lacaprara, S.; Lazzizzera, I.; Margoni, M.; Mazzucato, M.; Meneguzzo, A. T.; Nespolo, M.; Perrozzi, L.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Vanini, S.; Zotto, P.; Zumerle, G.] Ist Nazl Fis Nucl, Sez Padova, Padua, Italy. [Bellan, P.; Bisello, D.; Carlin, R.; Gasparini, F.; Gasparini, U.; Margoni, M.; Meneguzzo, A. T.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Tosi, M.; Vanini, S.; Zotto, P.; Zumerle, G.] Univ Padua, Padua, Italy. [Lazzizzera, I.] Univ Trento Trento, Padua, Italy. [Baesso, P.; Berzano, U.; Ratti, S. P.; Riccardi, C.; Torre, P.; Vitulo, P.; Viviani, C.] Ist Nazl Fis Nucl, Sez Pavia, I-27100 Pavia, Italy. [Baesso, P.; Ratti, S. P.; Riccardi, C.; Torre, P.; Vitulo, P.; Viviani, C.] Univ Pavia, I-27100 Pavia, Italy. [Biasini, M.; Bilei, G. M.; Caponeri, B.; Fano, L.; Lariccia, P.; Lucaroni, A.; Mantovani, G.; Menichelli, M.; Nappi, A.; Romeo, F.; Santocchia, A.; Taroni, S.; Valdata, M.; Pioppi, M.] Ist Nazl Fis Nucl, Sez Perugia, I-06100 Perugia, Italy. [Biasini, M.; Caponeri, B.; Fano, L.; Lariccia, P.; Lucaroni, A.; Mantovani, G.; Nappi, A.; Romeo, F.; Santocchia, A.; Taroni, S.; Valdata, M.; Pioppi, M.] Univ Perugia, I-06100 Perugia, Italy. [Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Broccolo, G.; Castaldi, R.; D'Agnolo, R. T.; Dell'Orso, R.; Fiori, F.; Foa, L.; Giassi, A.; Kraan, A.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Segneri, G.; Serban, A. T.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.] Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. [Bernardini, J.; Fiori, F.; Messineo, A.; Tonelli, G.] Univ Pisa, Pisa, Italy. [Azzurri, P.; Broccolo, G.; D'Agnolo, R. T.; Foa, L.; Ligabue, F.] Scuola Normale Super Pisa, Pisa, Italy. [Barone, L.; Cavallari, F.; Del Re, D.; Di Marco, E.; Diemoz, M.; Franci, D.; Grassi, M.; Longo, E.; Nourbakhsh, S.; Organtini, G.; Pandolfi, F.; Paramatti, R.; Rahatlou, S.; Sigamani, M.; Rovelli, C.] Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. [Barone, L.; Del Re, D.; Di Marco, E.; Franci, D.; Longo, E.; Organtini, G.; Pandolfi, F.; Rahatlou, S.; Rovelli, C.] Univ Roma La Sapienza, Rome, Italy. [Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Biino, C.; Botta, C.; Cartiglia, N.; Castello, R.; Costa, M.; Demaria, N.; Graziano, A.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Pastrone, N.; Pelliccioni, M.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Sola, V.; Solano, A.; Staiano, A.; Pereira, A. Vilela] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy. [Amapane, N.; Argiro, S.; Botta, C.; Castello, R.; Costa, M.; Graziano, A.; Migliore, E.; Monaco, V.; Pelliccioni, M.; Potenza, A.; Romero, A.; Sacchi, R.; Sola, V.; Solano, A.] Univ Turin, Turin, Italy. [Arcidiacono, R.; Arneodo, M.; Obertino, M. M.; Ruspa, M.] Univ Piemonte Orientale Novara, Turin, Italy. [Belforte, S.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; Marone, M.; Montanino, D.; Penzo, A.; Schizzi, A.] Ist Nazl Fis Nucl, Sez Trieste, Trieste, Italy. [Della Ricca, G.; Marone, M.; Montanino, D.; Schizzi, A.] Univ Trieste, Trieste, Italy. [Heo, S. G.; Nam, S. K.] Kangwon Natl Univ, Chunchon, South Korea. [Chang, S.; Chung, J.; Kim, D. H.; Kim, G. N.; Kim, J. E.; Kong, D. J.; Park, H.; Ro, S. R.; Son, D. C.; Son, T.; Kamon, T.] Kyungpook Natl Univ, Taegu, South Korea. [Kim, J. Y.; Kim, Zero J.; Song, S.] Chonnam Natl Univ, Inst Universe & Elementary Particles, Kwangju, South Korea. [Jo, H. Y.] Konkuk Univ, Seoul, South Korea. [Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, J. H.; Kim, T. J.; Lee, K. S.; Moon, D. H.; Park, S. K.; Seo, E.; Sim, K. S.] Korea Univ, Seoul, South Korea. [Choi, M.; Kang, S.; Kim, H.; Park, C.; Park, I. C.; Park, S.; Ryu, G.] Univ Seoul, Seoul, South Korea. [Cho, Y.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, M. S.; Lee, B.; Lee, J.; Lee, S.; Seo, H.; Yu, I.] Sungkyunkwan Univ, Suwon, South Korea. [Bilinskas, M. J.; Grigelionis, I.; Janulis, M.; Martisiute, D.; Petrov, P.; Polujanskas, M.; Sabonis, T.] Vilnius Univ, Vilnius, Lithuania. [Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Lopez-Fernandez, R.; Magana Villalba, R.; Martinez-Ortega, J.; Sanchez-Hernandez, A.; Villasenor-Cendejas, L. M.] IPN, Ctr Invest & Estudios Avanzados, Mexico City 07738, DF, Mexico. [Carrillo Moreno, S.; Vazquez Valencia, F.] Univ Iberoamer, Mexico City, DF, Mexico. [Salazar Ibarguen, H. A.] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Casimiro Linares, E.; Morelos Pineda, A.; Reyes-Santos, M. A.] Univ Autonoma San Luis Potosi, San Luis Potosi, Mexico. [Krofcheck, D.; Tam, J.] Univ Auckland, Auckland 1, New Zealand. [Butler, P. H.; Doesburg, R.; Silverwood, H.] Univ Canterbury, Christchurch 1, New Zealand. [Ahmad, M.; Ahmed, I.; Ansari, M. H.; Asghar, M. I.; Hoorani, H. R.; Khalid, S.; Khan, W. A.; Khurshid, T.; Qazi, S.; Shah, M. A.; Shoaib, M.] Quaid I Azam Univ, Natl Ctr Phys, Islamabad, Pakistan. [Brona, G.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.] Univ Warsaw, Inst Expt Phys, Fac Phys, Warsaw, Poland. [Bluj, M.; Frueboes, T.; Gokieli, R.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Wrochna, G.; Zalewski, P.] Soltan Inst Nucl Studies, PL-00681 Warsaw, Poland. [Almeida, N.; Bargassa, P.; David, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Musella, P.; Nayak, A.; Pela, J.; Ribeiro, P. Q.; Seixas, J.; Varela, J.] Lab Instrumentacao & Fis Expt Particulas, Lisbon, Portugal. [Afanasiev, S.; Belotelov, I.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Kamenev, A.; Karjavin, V.; Kozlov, G.; Lanev, A.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Smirnov, V.; Volodko, A.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An] Petersburg Nucl Phys Inst, St Petersburg, Russia. [Andreev, Yu; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Matveev, V.; Pashenkov, A.; Toropin, A.; Troitsky, S.; Musienko, Y.] Russian Acad Sci, Inst Nucl Res, Moscow, Russia. [Epshteyn, V.; Erofeeva, M.; Gavrilov, V.; Kaftanov, V.; Kossov, M.; Krokhotin, A.; Lychkovskaya, N.; Popov, V.; Safronov, G.; Semenov, S.; Stolin, V.; Vlasov, E.; Zhokin, A.; Starodumov, A.; Nikitenko, A.] Inst Theoret & Expt Phys, Moscow 117259, Russia. [Zhukov, V.; Katkov, I.; Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Kodolova, O.; Lokhtin, I.; Markina, A.; Obraztsov, S.; Perfilov, M.; Petrushanko, S.; Sarycheva, L.; Savrin, V.; Snigirev, A.] Moscow MV Lomonosov State Univ, Moscow, Russia. [Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.] PN Lebedev Phys Inst, Moscow 117924, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Grishin, V.; Kachanov, V.; Konstantinov, D.; Korablev, A.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] Inst High Energy Phys, State Res Ctr Russian Federat, Protvino, Russia. [Adzic, P.; Djordjevic, M.; Krpic, D.; Milosevic, J.] Univ Belgrade, Fac Phys, Belgrade 11001, Serbia. [Aguilar-Benitez, M.; Maestre, J. Alcaraz; Arce, P.; Battilana, C.; Calvo, E.; Cerrada, M.; Llatas, M. Chamizo; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Diez Pardos, C.; Dominguez Vazquez, D.; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Ferrando, A.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Merino, G.; Puerta Pelayo, J.; Redondo, I.; Romero, L.; Santaolalla, J.; Soares, M. S.; Willmott, C.] CIEMAT, E-28040 Madrid, Spain. [Albajar, C.; Codispoti, G.; de Troconiz, J. F.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Lloret Iglesias, L.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Chuang, S. H.; Duarte Campderros, J.; Felcini, M.; Fernandez, M.; Gomez, G.; Gonzalez Sanchez, J.; Jorda, C.; Lobelle Pardo, P.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Piedra Gomez, J.; Rodrigo, T.; Rodriguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Sobron Sanudo, M.; Vila, I.; Vilar Cortabitarte, R.] Univ Cantabria, CSIC, Inst Fis Cantabria IFCA, E-39005 Santander, Spain. [Darmenov, N.; Genchev, V.; Iaydjiev, P.; Foudas, C.; Hajdu, C.; Sikler, F.; Mohanty, A. K.; De Filippis, N.; Fasanella, D.; Tropiano, A.; Benaglia, A.; Gennai, S.; Massironi, A.; Montoya, C. A. Carrillo; Iorio, A. O. M.; Bacchetta, N.; Nespolo, M.; Tosi, M.; Lucaroni, A.; Taroni, S.; Valdata, M.; Tonelli, G.; Venturi, A.; Del Re, D.; Grassi, M.; Grishin, V.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Baillon, P.; Ball, A. H.; Barney, D.; Bell, A. J.; Benedetti, D.; Bernet, C.; Bialas, W.; Bloch, P.; Bocci, A.; Bolognesi, S.; Bona, M.; Breuker, H.; Bunkowski, K.; Camporesi, T.; Cerminara, G.; Christiansen, T.; Perez, J. A. Coarasa; Cure, B.; D'Enterria, D.; De Roeck, A.; Di Guida, S.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Frisch, B.; Funk, W.; Gaddi, A.; Georgiou, G.; Gerwig, H.; Gigi, D.; Gill, K.; Giordano, D.; Glege, F.; Garrido, R. Gomez-Reino; Gouzevitch, M.; Govoni, P.; Gowdy, S.; Guida, R.; Guiducci, L.; Hansen, M.; Hartl, C.; Harvey, J.; Hegeman, J.; Hegner, B.; Hoffmann, H. F.; Innocente, V.; Janot, P.; Kaadze, K.; Karavakis, E.; Lecoq, P.; Lourenco, C.; Maeki, T.; Malberti, M.; Malgeri, L.; Mannelli, M.; Masetti, L.; Maurisset, A.; Meijers, F.; Mersi, S.; Meschi, E.; Moser, R.; Mozer, M. U.; Mulders, M.; Nesvold, E.; Nguyen, M.; Orimoto, T.; Orsini, L.; Cortezon, E. Palencia; Perez, E.; Petrilli, A.; Pfeiffer, A.; Pierini, M.; Pimiae, M.; Piparo, D.; Polese, G.; Quertenmont, L.; Racz, A.; Reece, W.; Antunes, J. Rodrigues; Rolandi, G.; Rommerskirchen, T.; Rovelli, C.; Rovere, M.; Sakulin, H.; Schaefer, C.; Schwick, C.; Segoni, I.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Spiropulu, M.; Stoye, M.; Tsirou, A.; Vichoudis, P.; Woehri, H. K.; Worm, S. D.; Zeuner, W. D.; Kovalskyi, D.] CERN, European Org Nucl Res, CH-1211 Geneva, Switzerland. [Bertl, W.; Deiters, K.; Erdmann, W.; Gabathuler, K.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Koenig, S.; Kotlinski, D.; Langenegger, U.; Meier, F.; Renker, D.; Rohe, T.; Sibille, J.; Caminada, L.; Marchica, C.; Naegeli, C.] Paul Scherrer Inst, Villigen, Switzerland. [Baeni, L.; Bortignon, P.; Caminada, L.; Casal, B.; Chanon, N.; Chen, Z.; Cittolin, S.; Dissertori, G.; Dittmar, M.; Eugster, J.; Freudenreich, K.; Grab, C.; Hintz, W.; Lecomte, P.; Lustermann, W.; Marchica, C.; del Arbol, P. Martinez Ruiz; Milenovic, P.; Moortgat, F.; Naegeli, C.; Nef, P.; Nessi-Tedaldi, F.; Pape, L.; Pauss, F.; Punz, T.; Rizzi, A.; Ronga, F. J.; Rossini, M.; Sala, L.; Sanchez, A. K.; Sawley, M. -C.; Starodumov, A.; Stieger, B.; Takahashi, M.; Tauscher, L.; Thea, A.; Theofilatos, K.; Treille, D.; Urscheler, C.; Wallny, R.; Weber, M.; Wehrli, L.; Weng, J.] ETH, Inst Particle Phys, Zurich, Switzerland. [Aguilo, E.; Amsler, C.; Chiochia, V.; De Visscher, S.; Favaro, C.; Rikova, M. Ivova; Jaeger, A.; Mejias, B. Millan; Otiougova, P.; Robmann, P.; Schmidt, A.; Snoek, H.] Univ Zurich, Zurich, Switzerland. [Chang, Y. H.; Chen, K. H.; Kuo, C. M.; Li, S. W.; Lin, W.; Liu, Z. K.; Lu, Y. J.; Mekterovic, D.; Volpe, R.; Yu, S. S.] Natl Cent Univ, Chungli 32054, Taiwan. [Bartalini, P.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Hou, W. -S.; Hsiung, Y.; Kao, K. Y.; Lei, Y. J.; Lu, R. -S.; Shiu, J. G.; Tzeng, Y. M.; Wan, X.; Wang, M.] Natl Taiwan Univ, Taipei 10764, Taiwan. [Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Hos, I.; Kangal, E. E.; Topaksu, A. Kayis; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sogut, K.; Cerci, D. Sunar; Tali, B.; Topakli, H.; Uzun, D.; Vergili, L. N.; Vergili, M.] Cukurova Univ, Adana, Turkey. [Akin, I. V.; Aliev, T.; Bilin, B.; Bilmis, S.; Deniz, M.; Gamsizkan, H.; Guler, A. M.; Ocalan, K.; Ozpineci, A.; Serin, M.; Sever, R.; Surat, U. E.; Yalvac, M.; Yildirim, E.; Zeyrek, M.] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey. [Deliomeroglu, M.; Demir, D.; Gulmez, E.; Isildak, B.; Kaya, M.; Kaya, O.; Ozbek, M.; Ozkorucuklu, S.; Sonmez, N.] Bogazici Univ, Istanbul, Turkey. [Levchuk, L.] Kharkov Inst Phys & Technol, Natl Sci Ctr, Kharkov, Ukraine. [Bostock, F.; Brooke, J. J.; Cheng, T. L.; Clement, E.; Cussans, D.; Frazier, R.; Goldstein, J.; Grimes, M.; Hartley, D.; Heath, G. P.; Heath, H. F.; Kreczko, L.; Metson, S.; Newbold, D. M.; Nirunpong, K.; Poll, A.; Senkin, S.; Smith, V. J.] Univ Bristol, Bristol, Avon, England. [Newbold, D. M.; Basso, L.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Camanzi, B.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Jackson, J.; Kennedy, B. W.; Olaiya, E.; Petyt, D.; Radburn-Smith, B. C.; Shepherd-Themistocleous, C. H.; Tomalin, I. R.; Womersley, W. J.] Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. [Bainbridge, R.; Ball, G.; Ballin, J.; Beuselinck, R.; Buchmuller, O.; Colling, D.; Cripps, N.; Cutajar, M.; Davies, G.; Della Negra, M.; Ferguson, W.; Fulcher, J.; Futyan, D.; Gilbert, A.; Bryer, A. Guneratne; Hall, G.; Hatherell, Z.; Hays, J.; Iles, G.; Jarvis, M.; Karapostoli, G.; Lyons, L.; MacEvoy, B. C.; Magnan, A. -M.; Marrouche, J.; Mathias, B.; Nandi, R.; Nash, J.; Nikitenko, A.; Papageorgiou, A.; Pesaresi, M.; Petridis, K.; Pioppi, M.; Raymond, D. M.; Rogerson, S.; Rompotis, N.; Rose, A.; Ryan, M. J.; Seez, C.; Sharp, P.; Sparrow, A.; Tapper, A.; Tourneur, S.; Acosta, M. Vazquez; Virdee, T.; Field, S. Wake; Wardle, N.; Wardrope, D.; Whyntie, T.] Univ London Imperial Coll Sci Technol & Med, London, England. [Barrett, M.; Chadwick, M.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leslie, D.; Martin, W.; Reid, I. D.; Teodorescu, L.] Brunel Univ, Uxbridge UB8 3PH, Middx, England. [Hatakeyama, K.; Liu, H.] Baylor Univ, Waco, TX 76798 USA. [Henderson, C.] Univ Alabama, Tuscaloosa, AL USA. [Bose, T.; Jarrin, E. Carrera; Fantasia, C.; Heister, A.; John, J. St.; Lawson, P.; Lazic, D.; Rohlf, J.; Sperka, D.; Sulak, L.] Boston Univ, Boston, MA 02215 USA. [Avetisyan, A.; Bhattacharya, S.; Chou, J. P.; Cutts, D.; Ferapontov, A.; Heintz, U.; Jabeen, S.; Kukartsev, G.; Landsberg, G.; Luk, M.; Narain, M.; Nguyen, D.; Segala, M.; Sinthuprasith, T.; Speer, T.; Tsang, K. V.] Brown Univ, Providence, RI 02912 USA. [Breedon, R.; Breto, G.; Sanchez, M. Calderon De La Barca; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Dolen, J.; Erbacher, R.; Houtz, R.; Ko, W.; Kopecky, A.; Lander, R.; Liu, H.; Mall, O.; Maruyama, S.; Miceli, T.; Nikolic, M.; Pellett, D.; Robles, J.; Rutherford, B.; Salur, S.; Schwarz, T.; Searle, M.; Smith, J.; Squires, M.; Tripathi, M.; Sierra, R. Vasquez] Univ Calif Davis, Davis, CA 95616 USA. [Felcini, M.; Andreev, V.; Arisaka, K.; Cline, D.; Cousins, R.; Deisher, A.; Duris, J.; Erhan, S.; Farrell, C.; Hauser, J.; Ignatenko, M.; Jarvis, C.; Plager, C.; Rakness, G.; Schlein, P.; Tucker, J.; Valuev, V.] Univ Calif Los Angeles, Los Angeles, CA USA. [Babb, J.; Clare, R.; Ellison, J.; Gary, J. W.; Giordano, F.; Hanson, G.; Jeng, G. Y.; Kao, S. C.; Liu, H.; Long, O. R.; Luthra, A.; Nguyen, H.; Paramesvaran, S.; Shen, B. C.; Sturdy, J.; Sumowidagdo, S.; Wilken, R.; Wimpenny, S.] Univ Calif Riverside, Riverside, CA 92521 USA. [Andrews, W.; Branson, J. G.; Cerati, G. B.; Evans, D.; Golf, F.; Holzner, A.; Kelley, R.; Lebourgeois, M.; Letts, J.; Mangano, B.; Padhi, S.; Palmer, C.; Petrucciani, G.; Pi, H.; Pieri, M.; Ranieri, R.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Wasserbaech, S.; Wuerthwein, F.; Yagil, A.; Yoo, J.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Barge, D.; Bellan, R.; Campagnari, C.; D'Alfonso, M.; Danielson, T.; Flowers, K.; Geffert, P.; Incandela, J.; Justus, C.; Kalavase, P.; Koay, S. A.; Kovalskyi, D.; Krutelyov, V.; Lowette, S.; Mccoll, N.; Mullin, S. D.; Pavlunin, V.; Rebassoo, F.; Ribnik, J.; Richman, J.; Rossin, R.; Stuart, D.; To, W.; Vlimant, J. R.; West, C.] Univ Calif Santa Barbara, Santa Barbara, CA 93106 USA. [Dias, F. A.; Dubinin, M.; Spiropulu, M.; Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Gataullin, M.; Ma, Y.; Mott, A.; Newman, H. B.; Rogan, C.; Shin, K.; Timciuc, V.; Traczyk, P.; Veverka, J.; Wilkinson, R.; Yang, Y.; Zhu, R. Y.] CALTECH, Pasadena, CA 91125 USA. [Akgun, B.; Carroll, R.; Ferguson, T.; Iiyama, Y.; Jang, D. W.; Jun, S. Y.; Liu, Y. F.; Paulini, M.; Russ, J.; Vogel, H.; Vorobiev, I.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Cumalat, J. P.; Dinardo, M. E.; Drell, B. R.; Edelmaier, C. J.; Ford, W. T.; Gaz, A.; Heyburn, B.; Lopez, E. Luiggi; Nauenberg, U.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Zang, S. L.] Univ Colorado, Boulder, CO 80309 USA. [Agostino, L.; Alexander, J.; Chatterjee, A.; Eggert, N.; Gibbons, L. K.; Heltsley, B.; Henriksson, K.; Hopkins, W.; Khukhunaishvili, A.; Kreis, B.; Liu, Y.; Kaufman, G. Nicolas; Patterson, J. R.; Puigh, D.; Ryd, A.; Saelim, M.; Salvati, E.; Shi, X.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Vaughan, J.; Weng, Y.; Winstrom, L.; Wittich, P.] Cornell Univ, Ithaca, NY USA. [Biselli, A.; Cirino, G.; Winn, D.] Fairfield Univ, Fairfield, CT 06430 USA. [Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Atac, M.; Bakken, J. A.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bloch, I.; Burkett, K.; Butler, J. N.; Chetluru, V.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Cooper, W.; Eartly, D. P.; Elvira, V. D.; Esen, S.; Fisk, I.; Freeman, J.; Gao, Y.; Gottschalk, E.; Green, D.; Gutsche, O.; Hanlon, J.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jensen, H.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kousouris, K.; Kunori, S.; Kwan, S.; Leonidopoulos, C.; Limon, P.; Lincoln, D.; Lipton, R.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Mason, D.; McBride, P.; Miao, T.; Mishra, K.; Mrenna, S.; Musienko, Y.; Newman-Holmes, C.; O'Dell, V.; Pivarski, J.; Pordes, R.; Prokofyev, O.; Sexton-Kennedy, E.; Sharma, S.; Spalding, W. J.; Spiegel, L.; Tan, P.; Taylor, L.; Tkaczyk, S.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitmore, J.; Wu, W.; Yang, F.; Yumiceva, F.; Yun, J. C.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Piedra Gomez, J.; Acosta, D.; Avery, P.; Bourilkov, D.; Chen, M.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Dobur, D.; Drozdetskiy, A.; Field, R. D.; Fisher, M.; Fu, Y.; Furic, I. K.; Gartner, J.; Goldberg, S.; Hugon, J.; Kim, B.; Konigsberg, J.; Korytov, A.; Kropivnitskaya, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Mitselmakher, G.; Muniz, L.; Myeonghun, P.; Prescott, C.; Remington, R.; Rinkevicius, A.; Schmitt, M.; Scurlock, B.; Sellers, P.; Skhirtladze, N.; Snowball, M.; Wang, D.; Yelton, J.; Zakaria, M.] Univ Florida, Gainesville, FL USA. [Gaultney, V.; Lebolo, L. M.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.] Florida Int Univ, Miami, FL 33199 USA. [Adams, T.; Askew, A.; Bochenek, J.; Chen, J.; Diamond, B.; Gleyzer, S. V.; Haas, J.; Hagopian, S.; Hagopian, V.; Jenkins, M.; Johnson, K. F.; Prosper, H.; Sekmen, S.; Veeraraghavan, V.] Florida State Univ, Tallahassee, FL 32306 USA. [Baarmand, M. M.; Dorney, B.; Hohlmann, M.; Kalakhety, H.; Vodopiyanov, I.] Florida Inst Technol, Melbourne, FL 32901 USA. [Adams, M. R.; Anghel, I. M.; Apanasevich, L.; Bai, Y.; Bazterra, V. E.; Betts, R. R.; Callner, J.; Cavanaugh, R.; Dragoiu, C.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Kunde, G. J.; Lacroix, F.; Malek, M.; O'Brien, C.; Silkworth, C.; Silvestre, C.; Smoron, A.; Strom, D.; Varelas, N.] Univ Illinois, Chicago, IL USA. [Ozturk, S.; Akgun, U.; Albayrak, E. A.; Bilki, B.; Clarida, W.; Duru, F.; Lae, C. K.; McCliment, E.; Merlo, J. -P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Newsom, C. R.; Norbeck, E.; Olson, J.; Onel, Y.; Ozok, F.; Sen, S.; Wetzel, J.; Yetkin, T.; Yi, K.] Univ Iowa, Iowa City, IA USA. [Barnett, B. A.; Blumenfeld, B.; Bonato, A.; Eskew, C.; Fehling, D.; Giurgiu, G.; Gritsan, A. V.; Guo, Z. J.; Hu, G.; Maksimovic, P.; Rappoccio, S.; Swartz, M.; Tran, N. V.; Whitbeck, A.] Johns Hopkins Univ, Baltimore, MD USA. [Sibille, J.; Baringer, P.; Bean, A.; Benelli, G.; Grachov, O.; Kenny, R. P., III; Murray, M.; Noonan, D.; Sanders, S.; Stringer, R.; Wood, J. S.; Zhukova, V.] Univ Kansas, Lawrence, KS 66045 USA. [Barfuss, A. 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NICPB; Academy of Finland; Finnish Ministry of Education and Culture; Helsinki Institute of Physics; Institut National de Physique Nucleaire et de Physique des Particules / CNRS; Commissariat a l'Energie Atomique et aux Energies Alternatives / CEA, France; Bundesministerium fur Bildung und Forschung; Deutsche Forschungsgemeinschaft; Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; General Secretariat for Research and Technology, Greece; National Scientific Research Foundation; National Office for Research and Technology, Hungary; Department of Atomic Energy; Department of Science and Technology, India; Institute for Studies in Theoretical Physics and Mathematics, Iran; Science Foundation, Ireland; Istituto Nazionale di Fisica Nucleare, Italy; Korean Ministry of Education, Science and Technology; NRF, Korea; Lithuanian Academy of Sciences; Mexican Funding Agency CIN-VESTAV; Mexican Funding Agency CONACYT; Mexican Funding Agency SEP; Mexican Funding Agency UASLP-FAI; Ministry of Science and Innovation, New Zealand; Pakistan Atomic Energy Commission; State Commission for Scientific Research, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; JINR (Armenia, Belarus, Georgia, Ukraine, Uzbekistan); Ministry of Science and Technologies of the Russian Federation; Russian Ministry of Atomic Energy; Russian Foundation for Basic Research; Ministry of Science and Technological Development of Serbia; Ministerio de Ciencia e Innovacion; Programa Consolider-Ingenio, Spain; Swiss Funding Agency ETH Board; Swiss Funding Agency ETH Zurich; Swiss Funding Agency PSI; Swiss Funding Agency SNF; Swiss Funding Agency UniZH; Swiss Funding Agency Canton Zurich; Swiss Funding Agency SER; National Science Council, Taipei; Scientific and Technical Research Council of Turkey; Turkish Atomic Energy Authority; Science and Technology Facilities Council, UK; US Department of Energy; US National Science Foundation; European Research Council (European Union); Leventis Foundation; A. P. Sloan Foundation; Alexander von Humboldt Foundation; Belgian Federal Science Policy Office; Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); Council of Science and Industrial Research, India FX We wish to congratulate our colleagues in the CERN accelerator departments for the excellent performance of the LHC machine. We thank the technical and administrative staff at CERN and other CMS institutes. This work was supported by the Austrian Federal Ministry of Science and Research; the Belgium Fonds de la Recherche Scientifique, and Fonds voor Wetenschappelijk Onderzoek; the Brazilian Funding Agencies (CNPq, CAPES, FAPERJ, and FAPESP); the Bulgarian Ministry of Education and Science; CERN; the Chinese Academy of Sciences, Ministry of Science and Technology, and National Natural Science Foundation of China; the Colombian Funding Agency (COLCIENCIAS); the Croatian Ministry of Science, Education and Sport; the Research Promotion Foundation, Cyprus; the Estonian Academy of Sciences and NICPB; the Academy of Finland, Finnish Ministry of Education and Culture, and Helsinki Institute of Physics; the Institut National de Physique Nucleaire et de Physique des Particules / CNRS, and Commissariat a l'Energie Atomique et aux Energies Alternatives / CEA, France; the Bundesministerium fur Bildung und Forschung, Deutsche Forschungsgemeinschaft, and Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; the General Secretariat for Research and Technology, Greece; the National Scientific Research Foundation, and National Office for Research and Technology, Hungary; the Department of Atomic Energy and the Department of Science and Technology, India; the Institute for Studies in Theoretical Physics and Mathematics, Iran; the Science Foundation, Ireland; the Istituto Nazionale di Fisica Nucleare, Italy; the Korean Ministry of Education, Science and Technology and the World Class University program of NRF, Korea; the Lithuanian Academy of Sciences; the Mexican Funding Agencies (CIN-VESTAV, CONACYT, SEP, and UASLP-FAI); the Ministry of Science and Innovation, New Zealand; the Pakistan Atomic Energy Commission; the State Commission for Scientific Research, Poland; the Fundacao para a Ciencia e a Tecnologia, Portugal; JINR (Armenia, Belarus, Georgia, Ukraine, Uzbekistan); the Ministry of Science and Technologies of the Russian Federation, the Russian Ministry of Atomic Energy and the Russian Foundation for Basic Research; the Ministry of Science and Technological Development of Serbia; the Ministerio de Ciencia e Innovacion, and Programa Consolider-Ingenio 2010, Spain; the Swiss Funding Agencies (ETH Board, ETH Zurich, PSI, SNF, UniZH, Canton Zurich, and SER); the National Science Council, Taipei; the Scientific and Technical Research Council of Turkey, and Turkish Atomic Energy Authority; the Science and Technology Facilities Council, UK; the US Department of Energy, and the US National Science Foundation.; Individuals have received support from the Marie-Curie programme and the European Research Council (European Union); the Leventis Foundation; the A. P. Sloan Foundation; the Alexander von Humboldt Foundation; the Belgian Federal Science Policy Office; the Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); the Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); and the Council of Science and Industrial Research, India. NR 43 TC 6 Z9 6 U1 1 U2 53 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 010 DI 10.1007/JHEP01(2012)010 PG 46 WC Physics, Particles & Fields SC Physics GA 890YC UT WOS:000300181800010 ER PT J AU Chatrchyan, S Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Bergauer, T Dragicevic, M Ero, J Fabjan, C Friedl, M Fruhwirth, R Ghete, VM Hammer, J Hansel, S Hoch, M Hormann, N Hrubec, J Jeitler, M Kiesenhofer, W Krammer, M Liko, D Mikulec, I Pernicka, M Rahbaran, B Rohringer, H Schofbeck, R Strauss, J Taurok, A Teischinger, F Trauner, C Wagner, P Waltenberger, W Walzel, G Widl, E Wulz, CE Mossolov, V Shumeiko, N Gonzalez, JS Bansal, S Benucci, L De Wolf, EA Janssen, X Luyckx, S Maes, T Mucibello, L Ochesanu, S Roland, B Rougny, R Selvaggi, M Van Haevermaet, H Van Mechelen, P Van Remortel, N Blekman, F Blyweert, S D'Hondt, J Suarez, RG Kalogeropoulos, A Maes, M Olbrechts, A Van Doninck, W Van Mulders, P Van Onsem, GP Villella, I Charaf, O Clerbaux, B De Lentdecker, G Dero, V Gay, APR Hammad, GH Hreus, T Leonard, A Marage, PE Thomas, L Vander 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Rose, K. Salur, S. Schnetzer, S. Somalwar, S. Stone, R. Thomas, S. Cerizza, G. Hollingsworth, M. Spanier, S. Yang, Z. C. York, A. Eusebi, R. Flanagan, W. Gilmore, J. Gurrola, A. Kamon, T. Khotilovich, V. Montalvo, R. Osipenkov, I. Pakhotin, Y. Perloff, A. Roe, J. Safonov, A. Sengupta, S. Suarez, I. Tatarinov, A. Toback, D. Akchurin, N. Bardak, C. Damgov, J. Dudero, P. R. Jeong, C. Kovitanggoon, K. Lee, S. W. Libeiro, T. Mane, P. Roh, Y. Sill, A. Volobouev, I. Wigmans, R. Yazgan, E. Appelt, E. Brownson, E. Engh, D. Florez, C. Gabella, W. Issah, M. Johns, W. Johnston, C. Kurt, P. Maguire, C. Melo, A. Sheldon, P. Snook, B. Tuo, S. Velkovska, J. Arenton, M. W. Balazs, M. Boutle, S. Conetti, S. Cox, B. Francis, B. Goadhouse, S. Goodell, J. Hirosky, R. Ledovskoy, A. Lin, C. Neu, C. Wood, J. Yohay, R. Gollapinni, S. Harr, R. Karchin, P. E. Don, C. Kottachchi Kankanamge Lamichhane, P. Mattson, M. Milstene, C. Sakharov, A. Anderson, M. Bachtis, M. Belknap, D. Bellinger, J. N. Carlsmith, D. Cepeda, M. Dasu, S. Efron, J. Friis, E. Gray, L. Grogg, K. S. Grothe, M. Hall-Wilton, R. Herndon, M. Herve, A. Klabbers, P. Klukas, J. Lanaro, A. Lazaridis, C. Leonard, J. Loveless, R. Mohapatra, A. Ojalvo, I. Parker, W. Pierro, G. A. Ross, I. Savin, A. Smith, W. H. Swanson, J. Weinberg, M. CA CMS Collaboration TI Exclusive gamma gamma -> mu(+)mu(-) production in proton-proton collisions at root s=7TeV SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Hadron-Hadron Scattering ID LHC AB A measurement of the exclusive two-photon production of muon pairs in proton-proton collisions at root s = 7 TeV, pp -> p mu(+)mu(-) p, is reported using data corresponding to an integrated luminosity of 40 pb-1. For muon pairs with invariant mass greater than 11.5 GeV, transverse momentum p(T)(mu) > 4 GeV and pseudorapidity 1770.1) < 2.1, a fit to the dimuon p(T)(mu(+)mu(-)) distribution results in a measured cross section of sigma(p -> p mu(+)mu(-) p) - 3.38(-0.55)(+0.58) (stat.)+/- 0.16 (syst.) +/- 0.14 (lumi.) pb, consistent with the theoretical prediction evaluated with the event generator LPAIR. The ratio to the predicted cross section is 0.83+(0.14)(-0.13) (stat.) +/- 0.04 (syst.) +/- 0.03 (lumi.). The characteristic distributions of the muon pairs produced via Ty fusion, such as the muon acoplanarity, the muon pair invariant mass and transverse momentum agree with those from the theory. C1 [Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.] Yerevan Phys Inst, Yerevan 375036, Armenia. [Adam, W.; Bergauer, T.; Dragicevic, M.; Eroe, J.; Fabjan, C.; Friedl, M.; Fruehwirth, R.; Ghete, V. 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[Arfaei, H.; Bakhshiansohi, H.; Etesami, S. M.; Fahim, A.; Hashemi, M.; Hesari, H.; Jafari, A.; Khakzad, M.; Mohammadi, A.; Najafabadi, M. Mohammadi; Mehdiabadi, S. Paktinat; Safarzadeh, B.; Zeinali, M.] Inst Res & Fundamental Sci IPM, Tehran, Iran. [Abbrescia, M.; Barbone, L.; Calabria, C.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Lusito, L.; Maggi, G.; Maggi, M.; Manna, N.; Marangelli, B.; My, S.; Nuzzo, S.; Pacifico, N.; Pompili, A.; Pugliese, G.; Romano, F.; Selvaggi, G.; Silvestris, L.; Tupputi, S.; Zito, G.] INFN Sez Bari, Bari, Italy. [Colaleo, A.; De Palma, M.; Lusito, L.; Manna, N.; Marangelli, B.; Pompili, A.; Adair, A.] Univ Bari, Bari, Italy. [Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Giunta, M.; Grandi, C.; Marcellini, S.; Masetti, G.; Meneghelli, M.; Montanari, A.; Navarria, F. L.; Odorici, F.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G.; Travaglini, R.; Avetisyan, A.] INFN Sez Bologna, Bologna, Italy. [Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.] INFN Sez Catania, Catania, Italy. [Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.] Univ Catania, Catania, Italy. [Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gallo, E.; Gonzi, S.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.] Univ Florence, Florence, Italy. [Benussi, L.; Bianco, S.; Colafranceschi, S.; Fabbri, F.; Piccolo, D.] INFN Lab Nazl Frascati, Frascati, Italy. [Fabbricatore, P.; Musenich, R.] INFN Sez Genova, Genoa, Italy. [Benaglia, A.; De Guio, F.; Di Matteo, L.; Gennai, S.; Ghezzi, A.; Malvezzi, S.; Martelli, A.; Massironi, A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Sala, S.; De Fatis, T. Tabarelli; Avetisyan, A.] INFN Sez Milano Bicocc, Milan, Italy. [Buontempo, S.; Montoya, C. A. Carrillo; Cavallo, N.; De Cosa, A.; Dogangun, O.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Merola, M.; Paolucci, P.] INFN Sez Napoli, Naples, Italy. [Azzi, P.; Bacchetta, N.; Bellan, P.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dorigo, T.; Dosselli, U.; Fanzago, F.; Gasparini, F.; Gasparini, U.; Gozzelino, A.; Lacaprara, S.; Lazzizzera, I.; Margoni, M.; Mazzucato, M.; Meneguzzo, A. T.; Nespolo, M.; Perrozzi, L.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Vanini, S.; Zotto, P.; Zumerle, G.] INFN Sez Padova, Padua, Italy. [Baesso, P.; Berzano, U.; Ratti, S. P.; Riccardi, C.; Torre, P.; Vitulo, P.; Viviani, C.] INFN Sez Pavia, Pavia, Italy. [Biasini, M.; Bilei, G. M.; Caponeri, B.; Fano, L.; Lariccia, P.; Lucaroni, A.; Mantovani, G.; Menichelli, M.; Nappi, A.; Romeo, F.; Santocchia, A.; Taroni, S.; Valdata, M.] Univ Perugia, I-06100 Perugia, Italy. [Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Broccolo, G.; Castaldi, R.; D'Agnolo, R. T.; Dell'Orso, R.; Fiori, F.; Foa, L.; Giassi, A.; Kraan, A.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Palmonari, F.; Rizzi, A.; Segneri, G.; Serban, A. T.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.] INFN Sez Pisa, Pisa, Italy. [Barone, L.; Cavallari, F.; Del Re, D.; Diemoz, M.; Franci, D.; Grassi, M.; Longo, E.; Meridiani, P.; Nourbakhsh, S.; Organtini, G.; Pandolfi, F.; Paramatti, R.; Rahatlou, S.; Sigamani, M.] INFN Sez Roma, Rome, Italy. [Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Biino, C.; Botta, C.; Cartiglia, N.; Castello, R.; Costa, M.; Demaria, N.; Graziano, A.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Pastrone, N.; Pelliccioni, M.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Sola, V.; Solano, A.; Staiano, A.; Pereira, A. Vilela; Martisiute, D.] Univ Turin, Turin, Italy. [Belforte, S.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; Marone, M.; Montanino, D.; Penzo, A.] Univ Trieste, Trieste, Italy. [Heo, S. G.; Nam, S. K.] Kangwon Natl Univ, Chunchon, South Korea. [Chang, S.; Chung, J.; Kim, D. H.; Kim, G. N.; Kim, J. E.; Kong, D. J.; Park, H.; Ro, S. R.; Son, D. C.; Son, T.] Kyungpook Natl Univ, Taegu, South Korea. [Kim, J. Y.; Kim, Zero J.; Song, S.] Chonnam Natl Univ, Inst Universe & Elementary Particles, Kwangju, South Korea. [Jo, H. Y.] Konkuk Univ, Seoul, South Korea. [Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, T. J.; Lee, K. S.; Moon, D. H.; Park, S. K.; Seo, E.; Sim, K. S.] Korea Univ, Seoul, South Korea. [Choi, M.; Kang, S.; Kim, H.; Kim, J. H.; Park, C.; Park, I. C.; Park, S.; Ryu, G.] Univ Seoul, Seoul, South Korea. [Cho, Y.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, M. S.; Lee, B.; Lee, J.; Lee, S.; Seo, H.; Yu, I.] Sungkyunkwan Univ, Suwon, South Korea. [Bilinskas, M. J.; Grigelionis, I.; Janulis, M.; Martisiute, D.; Petrov, P.; Polujanskas, M.; Sabonis, T.] Vilnius State Univ, Vilnius, Lithuania. [Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Lopez-Fernandez, R.; Magana Villalba, R.; Martinez-Ortega, J.; Sanchez-Hernandez, A.; Villasenor-Cendejas, L. M.] Ctr Invest & Estudios Avanzados IPN, Mexico City, DF, Mexico. [Carrillo Moreno, S.; Vazquez Valencia, F.] Univ Iberoamer, Mexico City, DF, Mexico. [Salazar Ibarguen, H. A.] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Casimiro Linares, E.; Morelos Pineda, A.; Reyes-Santos, M. A.] Univ Autonoma San Luis Potosi, San Luis Potosi, Mexico. [Krofcheck, D.; Tam, J.] Univ Auckland, Auckland 1, New Zealand. [Bell, A. J.; Butler, P. H.; Doesburg, R.; Silverwood, H.] Univ Canterbury, Christchurch 1, New Zealand. [Ahmad, M.; Asghar, M. I.; Hoorani, H. R.; Khalid, S.; Khan, W. A.; Khurshid, T.; Qazi, S.; Shah, M. A.; Shoaib, M.] Quaid I Azam Univ, Natl Ctr Phys, Islamabad, Pakistan. [Brona, G.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.] Univ Warsaw, Inst Expt Phys, Fac Phys, Warsaw, Poland. [Frueboes, T.; Gokieli, R.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Wrochna, G.; Zalewski, P.] Soltan Inst Nucl Studies, PL-00681 Warsaw, Poland. [Almeida, N.; Bargassa, P.; David, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Musella, P.; Nayak, A.; Pela, J.; Ribeiro, P. Q.; Seixas, J.; Varela, J.; Adair, A.] Lab Instrumentacao & Fis Expt Particulas, Lisbon, Portugal. [Afanasiev, S.; Belotelov, I.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Kozlov, G.; Lanev, A.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Smirnov, V.; Volodko, A.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Evstyukhin, S.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An.] Petersburg Nucl Phys Inst, St Petersburg, Russia. [Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Matveev, V.; Pashenkov, A.; Toropin, A.; Troitsky, S.] Russian Acad Sci, Inst Nucl Res, Moscow, Russia. [Epshteyn, V.; Erofeeva, M.; Gavrilov, V.; Kaftanov, V.; Kossov, M.; Krokhotin, A.; Lychkovskaya, N.; Popov, V.; Safronov, G.; Semenov, S.; Stolin, V.; Vlasov, E.; Zhokin, A.] Inst Theoret & Expt Phys, Moscow 117259, Russia. [Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Kodolova, O.; Lokhtin, I.; Markina, A.; Obraztsov, S.; Perfilov, M.; Petrushanko, S.; Sarycheva, L.; Savrin, V.; Snigirev, A.] Moscow MV Lomonosov State Univ, Moscow, Russia. [Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.] PN Lebedev Phys Inst, Moscow 117924, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Grishin, V.; Kachanov, V.; Konstantinov, D.; Korablev, A.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] Inst High Energy Phys, State Res Ctr Russian Federat, Protvino, Russia. [Adzic, P.; Djordjevic, M.; Ekmedzic, M.; Krpic, D.; Milosevic, J.] Univ Belgrade, Fac Phys, Belgrade 11001, Serbia. [Adzic, P.; Djordjevic, M.; Ekmedzic, M.; Krpic, D.; Milosevic, J.] Vinca Inst Nucl Sci, Belgrade, Serbia. [Aguilar-Benitez, M.; Alcaraz Maestre, J.; Arce, P.; Battilana, C.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Diez Pardos, C.; Dominguez Vazquez, D.; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Ferrando, A.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Merino, G.; Puerta Pelayo, J.; Redondo, I.; Romero, L.; Santaolalla, J.; Soares, M. S.; Willmott, C.] CIEMAT, Madrid, Spain. [Albajar, C.; Codispoti, G.; de Troconiz, J. F.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Lloret Iglesias, L.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Chuang, S. H.; Duarte Campderros, J.; Felcini, M.; Fernandez, M.; Gomez, G.; Gonzalez Sanchez, J.; Jorda, C.; Lobelle Pardo, P.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Piedra Gomez, J.; Rodrigo, T.; Rodriguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Sobron Sanudo, M.; Vila, I.; Vilar Cortabitarte, R.] Univ Cantabria, Inst Fis Cantabria IFCA, CSIC, E-39005 Santander, Spain. [Abbaneo, D.; Auffray, E.; Auzinger, G.; Baillon, P.; Ball, A. H.; Barney, D.; Bernet, C.; Bialas, W.; Bloch, P.; Bocci, A.; Breuker, H.; Bunkowski, K.; Camporesi, T.; Cerminara, G.; Christiansen, T.; Perez, J. A. Coarasa; Cure, B.; D'Enterria, D.; De Roeck, A.; Di Guida, S.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Frisch, B.; Funk, W.; Gaddi, A.; Georgiou, G.; Gerwig, H.; Gigi, D.; Gill, K.; Giordano, D.; Glege, F.; Garrido, R. Gomez-Reino; Gouzevitch, M.; Govoni, P.; Gowdy, S.; Guida, R.; Guiducci, L.; Gundacker, S.; Hansen, M.; Hartl, C.; Harvey, J.; Hegeman, J.; Hegner, B.; Hoffmann, H. F.; Innocente, V.; Janot, P.; Kaadze, K.; Karavakis, E.; Lecoq, P.; Lenzi, P.; Lourenco, C.; Maeki, T.; Malberti, M.; Malgeri, L.; Mannelli, M.; Masetti, L.; Mavromanolakis, G.; Meijers, F.; Mersi, S.; Meschi, E.; Moser, R.; Mozer, M. U.; Mulders, M.; Nesvold, E.; Nguyen, M.; Orimoto, T.; Orsini, L.; Cortezon, E. Palencia; Perez, E.; Petrilli, A.; Pfeiffer, A.; Pierini, M.; Pimiae, M.; Piparo, D.; Polese, G.; Quertenmont, L.; Racz, A.; Reece, W.; Antunes, J. Rodrigues; Rolandi, G.; Rommerskirchen, T.; Rovelli, C.; Rovere, M.; Sakulin, H.; Santanastasio, F.; Schaefer, C.; Schwick, C.; Segoni, I.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Spiropulu, M.; Stoye, M.; Tsirou, A.; Vichoudis, P.; Woehri, H. K.; Worm, S. D.; Zeuner, W. D.; Adair, A.] CERN, European Org Nucl Res, CH-1211 Geneva, Switzerland. [Bertl, W.; Deiters, K.; Erdmann, W.; Gabathuler, K.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Koenig, S.; Kotlinski, D.; Langenegger, U.; Meier, F.; Renker, D.; Rohe, T.; Sibille, J.] Paul Scherrer Inst, Villigen, Switzerland. [Baeni, L.; Bortignon, P.; Casal, B.; Chanon, N.; Chen, Z.; Cittolin, S.; Dissertori, G.; Dittmar, M.; Eugster, J.; Freudenreich, K.; Grab, C.; Lecomte, P.; Lustermann, W.; Marchica, C.; del Arbol, P. Martinez Ruiz; Milenovic, P.; Mohr, N.; Moortgat, F.; Naegeli, C.; Nef, P.; Nessi-Tedaldi, F.; Pape, L.; Pauss, F.; Ronga, F. J.; Rossini, M.; Sala, L.; Sanchez, A. K.; Sawley, M. -C.; Starodumov, A.; Stieger, B.; Takahashi, M.; Tauscher, L.; Thea, A.; Theofilatos, K.; Treille, D.; Urscheler, C.; Wallny, R.; Weber, M.; Wehrli, L.; Weng, J.] ETH, Inst Particle Phys, Zurich, Switzerland. [Aguilo, E.; Amsler, C.; Chiochia, V.; De Visscher, S.; Favaro, C.; Rikova, M. Ivova; Mejias, B. Millan; Otiougova, P.; Robmann, P.; Schmidt, A.; Snoek, H.; Verzetti, M.] Univ Zurich, Zurich, Switzerland. [Chang, Y. H.; Chen, K. H.; Kuo, C. M.; Li, S. W.; Lin, W.; Liu, Z. K.; Lu, Y. J.; Mekterovic, D.; Volpe, R.; Yu, S. S.] Natl Cent Univ, Chungli 32054, Taiwan. [Bartalini, P.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Dietz, C.; Grundler, U.; Hou, W. -S.; Hsiung, Y.; Kao, K. Y.; Lei, Y. J.; Lu, R. -S.; Shiu, J. G.; Tzeng, Y. M.; Wan, X.; Wang, M.] Natl Taiwan Univ, Taipei 10764, Taiwan. [Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Hos, I.; Kangal, E. E.; Topaksu, A. Kayis; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sogut, K.; Cerci, D. Sunar; Tali, B.; Topakli, H.; Uzun, D.; Vergili, L. N.; Vergili, M.] Cukurova Univ, Adana, Turkey. [Akin, I. V.; Aliev, T.; Bilin, B.; Bilmis, S.; Deniz, M.; Gamsizkan, H.; Guler, A. M.; Ocalan, K.; Ozpineci, A.; Serin, M.; Sever, R.; Surat, U. E.; Yalvac, M.; Yildirim, E.; Zeyrek, M.] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey. [Deliomeroglu, M.; Ulmez, E. G.; Isildak, B.; Kaya, M.; Kaya, O.; Ozbek, M.; Ozkorucuklu, S.; Sonmez, N.] Bogazici Univ, Istanbul, Turkey. [Levchuk, L.] Kharkov Inst Phys & Technol, Ctr Nat Sci, Kharkov, Ukraine. [Bostock, F.; Brooke, J. J.; Clement, E.; Cussans, D.; Frazier, R.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Kreczko, L.; Metson, S.; Newbold, D. M.; Nirunpong, K.; Poll, A.; Senkin, S.; Smith, V. J.] Univ Bristol, Bristol, Avon, England. [Adiguzel, A.; Basso, L.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Camanzi, B.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Jackson, J.; Kennedy, B. W.; Olaiya, E.; Petyt, D.; Radburn-Smith, B. C.; Shepherd-Themistocleous, C. H.; Tomalin, I. R.; Womersley, W. J.; Holzner, A.] Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. [Bainbridge, R.; Ball, G.; Ballin, J.; Beuselinck, R.; Buchmuller, O.; Colling, D.; Cripps, N.; Cutajar, M.; Davies, G.; Della Negra, M.; Ferguson, W.; Fulcher, J.; Futyan, D.; Gilbert, A.; Bryer, A. Guneratne; Hall, G.; Hatherell, Z.; Hays, J.; Iles, G.; Jarvis, M.; Karapostoli, G.; Lyons, L.; Magnan, A. -M.; Marrouche, J.; Mathias, B.; Nandi, R.; Nash, J.; Nikitenko, A.; Papageorgiou, A.; Pesaresi, M.; Petridis, K.; Pioppi, M.; Raymond, D. M.; Rogerson, S.; Rompotis, N.; Rose, A.; Ryan, M. J.; Seez, C.; Sharp, P.; Sparrow, A.; Tapper, A.; Tourneur, S.; Acosta, M. Vazquez; Virdee, T.; Wakefield, S.; Wardle, N.; Wardrope, D.; Whyntie, T.; Adair, A.] Univ London Imperial Coll Sci Technol & Med, London, England. [Barrett, M.; Chadwick, M.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leslie, D.; Martin, W.; Reid, I. D.; Teodorescu, L.] Brunel Univ, Uxbridge UB8 3PH, Middx, England. [Hatakeyama, K.; Liu, H.] Baylor Univ, Waco, TX 76798 USA. [Henderson, C.] Univ Alabama, Tuscaloosa, AL USA. [Avetisyan, A.; Bose, T.; Jarrin, E. Carrera; Fantasia, C.; Heister, A.; John, J. St.; Lawson, P.; Lazic, D.; Rohlf, J.; Sperka, D.; Sulak, L.] Boston Univ, Boston, MA 02215 USA. [Bhattacharya, S.; Cutts, D.; Ferapontov, A.; Heintz, U.; Jabeen, S.; Kukartsev, G.; Landsberg, G.; Luk, M.; Narain, M.; Nguyen, D.; Segala, M.; Sinthuprasith, T.; Speer, T.; Tsang, K. V.] Brown Univ, Providence, RI 02912 USA. [Breedon, R.; Breto, G.; Sanchez, M. Calderon De La Barca; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Dolen, J.; Erbacher, R.; Houtz, R.; Ko, W.; Kopecky, A.; Lander, R.; Liu, H.; Mall, O.; Maruyama, S.; Miceli, T.; Pellett, D.; Robles, J.; Rutherford, B.; Searle, M.; Smith, J.; Squires, M.; Tripathi, M.; Sierra, R. Vasquez] Univ Calif Davis, Davis, CA 95616 USA. [Andreev, V.; Arisaka, K.; Cline, D.; Cousins, R.; Deisher, A.; Duris, J.; Erhan, S.; Everaerts, P.; Farrell, C.; Hauser, J.; Ignatenko, M.; Jarvis, C.; Plager, C.; Rakness, G.; Schlein, P.; Tucker, J.; Valuev, V.] Univ Calif Los Angeles, Los Angeles, CA USA. [Babb, J.; Clare, R.; Ellison, J.; Gary, J. W.; Giordano, F.; Hanson, G.; Jeng, G. Y.; Kao, S. C.; Liu, H.; Long, O. R.; Luthra, A.; Nguyen, H.; Paramesvaran, S.; Sturdy, J.; Sumowidagdo, S.; Wilken, R.; Wimpenny, S.] Univ Calif Riverside, Riverside, CA 92521 USA. [Andrews, W.; Branson, J. G.; Cerati, G. B.; Evans, D.; Golf, F.; Holzner, A.; Kelley, R.; Lebourgeois, M.; Letts, J.; Mangano, B.; Padhi, S.; Palmer, C.; Petrucciani, G.; Pi, H.; Pieri, M.; Ranieri, R.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Wasserbaech, S.; Wuerthwein, F.; Yagil, A.; Yoo, J.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Barge, D.; Bellan, R.; Campagnari, C.; D'Alfonso, M.; Danielson, T.; Flowers, K.; Geffert, P.; George, C.; Incandela, J.; Justus, C.; Kalavase, P.; Koay, S. A.; Kovalskyi, D.; Krutelyov, V.; Lowette, S.; Mccoll, N.; Mullin, S. D.; Pavlunin, V.; Rebassoo, F.; Ribnik, J.; Richman, J.; Rossin, R.; Stuart, D.; To, W.; Vlimant, J. R.; West, C.] Univ Calif Santa Barbara, Santa Barbara, CA 93106 USA. [Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Di Marco, E.; Duarte, J.; Gataullin, M.; Ma, Y.; Mott, A.; Newman, H. B.; Rogan, C.; Shin, K.; Timciuc, V.; Traczyk, P.; Veverka, J.; Wilkinson, R.; Yang, Y.; Zhu, R. Y.] CALTECH, Pasadena, CA 91125 USA. [Akgun, B.; Carroll, R.; Ferguson, T.; Iiyama, Y.; Jang, D. W.; Jun, S. Y.; Liu, Y. F.; Paulini, M.; Russ, J.; Vogel, H.; Vorobiev, I.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Cumalat, J. P.; Dinardo, M. E.; Drell, B. R.; Edelmaier, C. J.; Ford, W. T.; Gaz, A.; Heyburn, B.; Lopez, E. Luiggi; Nauenberg, U.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Zang, S. L.] Univ Colorado, Boulder, CO 80309 USA. [Agostino, L.; Alexander, J.; Chatterjee, A.; Eggert, N.; Gibbons, L. K.; Heltsley, B.; Hopkins, W.; Khukhunaishvili, A.; Kreis, B.; Kaufman, G. Nicolas; Patterson, J. R.; Puigh, D.; Ryd, A.; Salvati, E.; Shi, X.; Sun, W.; Teo, D.; Thom, J.; Thompson, J.; Vaughan, J.; Weng, Y.; Winstrom, L.; Wittich, P.] Cornell Univ, Ithaca, NY USA. [Biselli, A.; Cirino, G.; Winn, D.] Fairfield Univ, Fairfield, CT 06430 USA. [Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Atac, M.; Bakken, J. A.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bloch, I.; Burkett, K.; Butler, J. N.; Chetluru, V.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Cooper, W.; Eartly, D. P.; Elvira, V. D.; Esen, S.; Fisk, I.; Freeman, J.; Gao, Y.; Gottschalk, E.; Green, D.; Gutsche, O.; Hanlon, J.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jensen, H.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kousouris, K.; Kunori, S.; Kwan, S.; Leonidopoulos, C.; Lincoln, D.; Lipton, R.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Mason, D.; McBride, P.; Miao, T.; Mishra, K.; Mrenna, S.; Musienko, Y.; Newman-Holmes, C.; O'Dell, V.; Pivarski, J.; Pordes, R.; Prokofyev, O.; Schwarz, T.; Sexton-Kennedy, E.; Sharma, S.; Spalding, W. J.; Spiegel, L.; Tan, P.; Taylor, L.; Tkaczyk, S.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitmore, J.; Wu, W.; Yang, F.; Yumiceva, F.; Yun, J. C.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Acosta, D.; Avery, P.; Bourilkov, D.; Chen, M.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Dobur, D.; Drozdetskiy, A.; Field, R. D.; Fisher, M.; Fu, Y.; Furic, I. K.; Gartner, J.; Goldberg, S.; Hugon, J.; Kim, B.; Konigsberg, J.; Korytov, A.; Kropivnitskaya, A.; Kypreos, T.; Low, J. 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I.; Cushman, P.; Dahmes, B.; De Benedetti, A.; Franzoni, G.; Gude, A.; Haupt, J.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rekovic, V.; Rusack, R.; Sasseville, M.; Singovsky, A.; Tambe, N.; Turkewitz, J.] Univ Minnesota, Minneapolis, MN USA. [Cremaldi, L. M.; Godang, R.; Kroeger, R.; Perera, L.; Rahmat, R.; Sanders, D. A.; Summers, D.] Univ Mississippi, University, MS 38677 USA. [Avdeeva, E.; Bloom, K.; Bose, S.; Butt, J.; Claes, D. R.; Dominguez, A.; Eads, M.; Jindal, P.; Keller, J.; Kravchenko, I.; Lazo-Flores, J.; Malbouisson, H.; Malik, S.; Snow, G. R.] Univ Nebraska, Lincoln, NE USA. [Baur, U.; Godshalk, A.; Iashvili, I.; Jain, S.; Kharchilava, A.; Kumar, A.; Smith, K.; Wan, Z.] SUNY Buffalo, Buffalo, NY 14260 USA. [Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Reucroft, S.; Trocino, D.; Wood, D.; Zhang, J.] Northeastern Univ, Boston, MA 02115 USA. [Anastassov, A.; Kubik, A.; Mucia, N.; Odell, N.; Ofierzynski, R. 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Dudko, Lev/0000-0002-4462-3192; Katkov, Igor/0000-0003-3064-0466; Tomei, Thiago/0000-0002-1809-5226; Focardi, Ettore/0000-0002-3763-5267; NR 26 TC 15 Z9 15 U1 0 U2 50 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 052 DI 10.1007/JHEP01(2012)052 PG 39 WC Physics, Particles & Fields SC Physics GA 890YC UT WOS:000300181800052 ER PT J AU Hall, LJ Nomura, Y AF Hall, Lawrence J. Nomura, Yasunori TI Spread Supersymmetry SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Beyond Standard Model; Supersymmetry Breaking; Superstring Vacua ID MU-PROBLEM; DARK-MATTER; COSMOLOGICAL CONSTANT; NATURAL SOLUTION; SUPERGRAVITY; SYMMETRY; BREAKING; COLLIDER; LSP AB In the multiverse the scale of supersymmetry breaking, (m) over tilde = F-X/M-*, may scan and environmental constraints on the dark matter density may exclude a large range of (m) over tilde from the reheating temperature after inflation down to values that yield a lightest supersymmetric particle (LSP) mass of order a TeV. After selection effects, for example from the cosmological constant, the distribution for (m) over tilde in the region that gives a TeV LSP may prefer larger values. A single environmental constraint from dark matter can then lead to multi-component dark matter, including both axions and the LSP, giving a TeV-scale LSP somewhat lighter than the corresponding value for single-component LSP dark matter. If supersymmetry breaking is mediated to the Standard Model sector at order (XX)-X-dagger and higher, only squarks, sleptons and one Higgs doublet acquire masses of order (m) over tilde. The gravitino mass is lighter by a factor of M-*/M-P1 and the gaugino masses are suppressed by a further loop factor. This Spread Supersymmetry spectrum has two versions, one with Higgsino masses arising from supergravity effects of order the gravitino mass giving a wino LSP, and another with the Higgsino masses generated radiatively from gaugino masses giving a Higgsino LSP. The environmental restriction on dark matter fixes the LSP mass to the TeV domain, so that the squark and slepton masses are order 10(3) TeV and 10(6) TeV in these two schemes. We study the spectrum, dark matter and collider signals of these two versions of Spread Supersymmetry. The Higgs boson is Standard Model-like and predicted to lie in the range 110-145 GeV; monochromatic photons in cosmic rays arise from dark matter annihilations in the halo; exotic short charged tracks occur at the LHC, at least for the wino LSP; and there are the eventual possibilities of direct detection of dark matter and detailed exploration of the TeV-scale states at a future linear collider. Gauge coupling unification is at least as precise as in minimal supersymmetric theories. If supersymmetry breaking is also mediated at order X, a much less hierarchical spectrum results. The spectrum in this case is similar to that of the Minimal Supersymmetric Standard Model, but with the superpartner masses 1-2 orders of magnitude larger than those expected in natural theories. C1 [Hall, Lawrence J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkely Ctr Theoret Phys, Dept Phys, Berkeley, CA 94720 USA. Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Theoret Phys Grp, Berkeley, CA 94720 USA. RP Hall, LJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkely Ctr Theoret Phys, Dept Phys, Berkeley, CA 94720 USA. EM ljhall@lbl.gov; ynomura@berkeley.edu OI Nomura, Yasunori/0000-0002-1497-1479 FU Office of Science, Office of High Energy and Nuclear Physics, of the US Department of Energy [DE-AC02-05CH11231]; National Science Foundation [PHY-1002399, PHY-0855653] FX This work was supported in part by the Director, Office of Science, Office of High Energy and Nuclear Physics, of the US Department of Energy under Contract DE-AC02-05CH11231 and by the National Science Foundation under grants PHY-1002399 and PHY-0855653. NR 57 TC 73 Z9 73 U1 0 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 082 DI 10.1007/JHEP01(2012)082 PG 21 WC Physics, Particles & Fields SC Physics GA 890YC UT WOS:000300181800082 ER PT J AU Nacir, DL Porto, RA Senatore, L Zaldarriaga, M AF Lopez Nacir, Diana Porto, Rafael A. Senatore, Leonardo Zaldarriaga, Matias TI Dissipative effects in the effective field theory of inflation SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Cosmology of Theories beyond the SM; Space-Time Symmetries; Quantum Dissipative Systems ID WARM INFLATION; UNIVERSE AB We generalize the effective field theory of single clock inflation to include dissipative effects. Working in unitary gauge we couple a set of composite operators, O-mu nu..., in the effective action which is constrained solely by invariance under time-dependent spatial diffeomorphisms. We restrict ourselves to situations where the degrees of freedom responsible for dissipation do not contribute to the density perturbations at late time. The dynamics of the perturbations is then modified by the appearance of 'friction' and noise terms, and assuming certain locality properties for the Green's functions of these composite operators, we show that there is a regime characterized by a large friction term gamma >> H in which the zeta-correlators are dominated by the noise and the power spectrum can be significantly enhanced. We also compute the three point function () for a wide class of models and discuss under which circumstances large friction leads to an increased level of non-Gaussianities. In particular, under our assumptions, we show that strong dissipation together with the required non-linear realization of the symmetries implies vertical bar fN vertical bar similar to gamma/c(s)(2)H >> 1. As a paradigmatic example we work out a variation of the 'trapped inflation' scenario with local response functions and perform the matching with our effective A detection of the generic type of signatures that result from incorporating dissipative effects during inflation, as we describe here, would teach us about the dynamics of he early universe and also extend the parameter space of inflationary models. C1 [Lopez Nacir, Diana] UBA, Dept Fis, Fac Ciencias Exactas & Nat, RA-1428 Buenos Aires, DF, Argentina. [Porto, Rafael A.; Zaldarriaga, Matias] Inst Adv Study, Sch Nat Sci, Princeton, NJ 08540 USA. [Porto, Rafael A.] Columbia Univ, Dept Phys, New York, NY 10027 USA. [Porto, Rafael A.] Columbia Univ, ISCAP, New York, NY 10027 USA. [Senatore, Leonardo] Stanford Univ, Stanford Inst Theoret Phys, Stanford, CA 94305 USA. [Senatore, Leonardo] Stanford Univ, KIPAC, Stanford, CA 94305 USA. [Senatore, Leonardo] SLAC, Stanford, CA 94305 USA. [Lopez Nacir, Diana] Consejo Nacl Invest Cient & Tecn, IFIBA, RA-1428 Buenos Aires, DF, Argentina. RP Nacir, DL (reprint author), UBA, Dept Fis, Fac Ciencias Exactas & Nat, Ciudad Univ,Pabellon 1, RA-1428 Buenos Aires, DF, Argentina. EM dnacir@df.uba.ar; rporto@ias.edu; senatore@stanford.edu; matiasz@ias.edu NR 67 TC 34 Z9 34 U1 0 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 075 DI 10.1007/JHEP01(2012)075 PG 75 WC Physics, Particles & Fields SC Physics GA 890YC UT WOS:000300181800075 ER PT J AU Coker, EN Ohlhausen, JA Ambrosini, A Miller, JE AF Coker, Eric N. Ohlhausen, James A. Ambrosini, Andrea Miller, James E. TI Oxygen transport and isotopic exchange in iron oxide/YSZ thermochemically-active materials via splitting of C(O-18)(2) at high temperature studied by thermogravimetric analysis and secondary ion mass spectrometry SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID STABILIZED ZIRCONIA; SELF-DIFFUSION; SOLAR HEAT; WATER; HYDROGEN; CONDUCTIVITY; KINETICS; IMAGES; FUELS; FILMS AB Ferrites are promising materials for enabling solar-thermochemical cycles for the production of synthetic fuels. Such cycles utilize solar-thermal energy for the production of hydrogen from water, or carbon monoxide from carbon dioxide. Recent work studying the thermochemical behaviour of iron oxides co-sintered with yttria-stabilised zirconia (YSZ) using thermogravimetric analysis revealed a striking difference in behaviour of iron that is in solid solution with the YSZ and that which exists as a second iron oxide phase. Materials in which the majority of iron was dissolved in the YSZ exhibited enhanced utilization of iron over those which possessed larger fractions of un-dissolved, bulk iron oxides. To illuminate this phenomena further, several samples of thermally-reduced iron oxide/8YSZ were re-oxidised using isotopically labelled C(O-18)(2). Post mortem characterization by Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS), with the application of multivariate analysis tools, enables the differentiation between O-18 and O-16 signals emanating from iron oxide particles. The distribution of O-18 is uniform throughout the iron-doped 8YSZ, but concentrated at the surface of iron oxide particles embedded in this matrix. After identical thermal reduction and re-oxidation treatments, the gradient of O-18/O-16 across the iron oxide particles is found to depend on the size of the iron oxide particles, as well as the method of synthesis of the iron oxide/YSZ material. Comparative thermogravimetric analyses of the O-18-labelled materials and analogous un-labelled materials revealed that exposure to CO2 at 1100 degrees C results in rapid oxygen isotopic exchange. C1 [Coker, Eric N.; Ohlhausen, James A.; Ambrosini, Andrea; Miller, James E.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Coker, EN (reprint author), Sandia Natl Labs, POB 5800,MS 1349, Albuquerque, NM 87185 USA. EM encoker@sandia.gov RI Miller, James/C-1128-2011 OI Miller, James/0000-0001-6811-6948 FU Sandia National Laboratories; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories, in the form of a Grand Challenge project entitled "Reimagining Liquid Transportation Fuels: Sunshine to Petrol,'' Ellen Stechel, program manager. We thank Alice Kilgo for cutting and polishing the samples discs prior to ToF-SIMS analysis, and Bonnie McKenzie for recording the SEM images. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 23 TC 24 Z9 26 U1 2 U2 35 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 14 BP 6726 EP 6732 DI 10.1039/c2jm15324f PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 907ZL UT WOS:000301459500032 ER PT J AU Hammond, SR Sinness, J Dubbury, S Firestone, KA Benedict, JB Wawrzak, Z Clot, O Reid, PJ Dalton, LR AF Hammond, Scott R. Sinness, Jessica Dubbury, Sara Firestone, Kimberly A. Benedict, Jason B. Wawrzak, Zdzislaw Clot, Olivier Reid, Philip J. Dalton, Larry R. TI Molecular engineering of nanoscale order in organic electro-optic glasses SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID NONLINEAR-OPTICAL DENDRIMERS; HYPER-RAYLEIGH SCATTERING; DISCOTIC LIQUID-CRYSTALS; POLED POLYMER-FILMS; HIGHLY EFFICIENT; CHROMOPHORES; COEFFICIENT; STABILITY; FIELD AB The rational design of bulk nanoscale order in organic electro-optic materials, where the strong dipole-dipole interactions tend to dominate over the weaker forces exploited for self-assembly processes, remains an attractive yet elusive goal. Towards this end, a series of pseudo-discotic dipolar nonlinear optical chromophores have been synthesized and fully characterized. Theoretical guidance and an iterative molecular design process have succeeded in engineering long-range nanoscale order in organic electro-optic glasses. Small-angle thin-film X-ray diffraction experiments demonstrate a self-assembled lamellar morphology in a majority of these materials. Cryogenic crystallography, using a synchrotron X-ray source, afforded the structure of a representative system. This structure, in concert with thin-film X-ray diffraction, atomic force microscopy, UV-vis-NIR absorption spectroscopy, and refractive index experiments elucidated the nanoscale order in the films. Application of these materials in electro-optics is discussed. C1 [Hammond, Scott R.; Sinness, Jessica; Dubbury, Sara; Firestone, Kimberly A.; Benedict, Jason B.; Clot, Olivier; Reid, Philip J.; Dalton, Larry R.] Univ Washington, Dept Chem, Seattle, WA 98195 USA. [Wawrzak, Zdzislaw] Argonne Natl Lab, Synchrotron Res Ctr, DND CAT, Argonne, IL 60439 USA. RP Hammond, SR (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM scott.hammond@nrel.gov RI Benedict, Jason/D-7342-2011 OI Benedict, Jason/0000-0002-8992-7165 FU National Science Foundation (NSF) [DMR-0551020]; National Science Foundation (NSF) MDITR Science and Technology Center [DMR-0120967]; Air Force Office of Scientific Research AFOSR [F49620-03-1-0110-P000]; DARPA MORPH [14-04-10094] FX The authors thank Phil Sullivan for many helpful discussions. This work has been supported by the National Science Foundation (NSF) under DMR-0551020 and under the MDITR Science and Technology Center Program, DMR-0120967. Additional support has been provided by the Air Force Office of Scientific Research AFOSR-(F49620-03-1-0110-P000), and the DARPA MORPH Program Phase I ((N) 14-04-10094). Work was performed in part at the University of Washington Nano-Tech User Facility (NTUF), a member of the National Nanotechnology Infrastructure Network (NNIN), which is supported by the NSF. NR 41 TC 20 Z9 20 U1 3 U2 22 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 14 BP 6752 EP 6764 DI 10.1039/c2jm14915j PG 13 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 907ZL UT WOS:000301459500035 ER PT J AU Burr, T Hamada, MS Howell, J Suzuki, M AF Burr, Tom Hamada, Michael S. Howell, John Suzuki, Mitsutoshi TI Loss detection results on simulated tank data modified by realistic effects SO JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY LA English DT Article DE event marking; loss detection probability; mixture distribution; solution monitoring AB Solution monitoring (SM) is a type of process monitoring (PM) intended to improve nuclear safeguards in large commercial facilities that contain solutions. Typically, masses (M) and volumes (V) are estimated from frequent in-process measurements. Transfers between tanks can be identified in these data, segments of which can then be compared to generate transfer differences (TDs). A safeguards concern might then be raised if either these TDs or deviations in M or 17 data during "wait" modes become significant. Average M and V TDs should be 0 (perhaps following a bias adjustment) to within a historical limit that is a multiple of the standard deviation of the M or V TD, as should deviations during "wait" modes. Statistical test options can be compared on the basis of their estimated probabilities to detect various material loss scenarios. Multivariate statistical PM options have previously been applied to residuals produced from simulated SM data that had no process variation, only random and systematic measurement errors. This article examines how detection probabilities might be estimated with real data. To do this, realistic effects such as pump carryover, evaporation, condensation, and mixing/sparging, are included in simulated data. In real facilities false alarms are a concern, particularly when data need to be evaluated regularly, on a day-to-day basis. The need to widen control limits to avoid alarming on innocent process variation effects is discussed, and the consequential reduction in DPs is illustrated with numerical examples. C1 [Burr, Tom; Hamada, Michael S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Howell, John] Univ Glasgow, Sch Engn, Glasgow, Lanark, Scotland. [Suzuki, Mitsutoshi] Japan Atom Energy Agcy, Tokai, Ibaraki, Japan. RP Burr, T (reprint author), Los Alamos Natl Lab, Mail Stop F600, Los Alamos, NM 87545 USA. EM tburr@lanl.gov FU US DOE; NNSA (NA-22 and INSEP) FX The authors wish to thank the US DOE and NNSA (NA-22 and INSEP) support programs for sponsoring this work. NR 25 TC 5 Z9 5 U1 0 U2 1 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0022-3131 J9 J NUCL SCI TECHNOL JI J. Nucl. Sci. Technol. PD JAN-FEB PY 2012 VL 49 IS 1-2 BP 209 EP 221 DI 10.1080/00223131.2011.649076 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 913OW UT WOS:000301888300017 ER PT J AU Raynor, PC Cebula, JI Spangenberger, JS Olson, BA Dasch, JM D'Arcy, JB AF Raynor, Peter C. Cebula, Jessica Ingraham Spangenberger, Jeffrey S. Olson, Bernard A. Dasch, Jean M. D'Arcy, James B. TI Assessing Potential Nanoparticle Release During Nanocomposite Shredding Using Direct-Reading Instruments SO JOURNAL OF OCCUPATIONAL AND ENVIRONMENTAL HYGIENE LA English DT Article DE nanoparticle; nanocomposite; recycling; shredding ID PARTICLE SURFACE-AREA; POORLY SOLUBLE PARTICLES; ULTRAFINE PARTICLES; LUNG INJURY; IN-VIVO; OXIDATIVE STRESS; AIR-POLLUTION; CARBON-BLACK; FUME HOODS; INHALATION AB This study was conducted to determine if engineered nanoparticles are released into the air when nanocomposite parts are shredded for recycling. Test plaques made from polypropylene resin reinforced with either montmorillonite nanoclay or talc and from the same resin with no reinforcing material were shredded by a granulator inside a test apparatus. As the plaques were shredded, an ultrafine condensation particle counter; a diffusion charger; a photometer; an electrical mobility analyzer; and an optical particle counter measured number lung-deposited surface area, and mass concentrations and size distributions by number in real-time. Overall, the particle levels produced were both stable and lower than found in some occupational environments. Although the lowest particle concentrations were observed when the talc-filled plaques were shredded, fewer nanoparticles were generated from the nanocomposite plaques than when the plain resin plaques were shredded. For example, the average particle number concentrations measured using the ultrafine condensation particle counter were 1300 particles/cm(3) for the talc-reinforced resin, 4280 particles/cm(3) for the nanoclay-reinforced resin, and 12,600 particles/cm(3) for the plain resin. Similarly, the average alveolar-deposited particle surface area concentrations measured using the diffusion charger were 4.0 mu m(2)/cm(3) for the talc-reinforced resin, 8.5 mu m(2)/cm(3) for the nanoclay-reinforced resin, and 26 mu m(2)/cm(3) for the plain resin. For all three materials, count median diameters were near 10 nm during tests, which is smaller than should be found from the reinforcing materials. These findings suggest that recycling of nanoclay-reinforced plastics does not have a strong potential to generate more airborne nanoparticles than recycling of conventional plastics. C1 [Raynor, Peter C.; Cebula, Jessica Ingraham] Univ Minnesota, Div Environm Hlth Sci, Minneapolis, MN 55455 USA. [Spangenberger, Jeffrey S.] Argonne Natl Lab, Argonne, IL 60439 USA. [Olson, Bernard A.] Univ Minnesota, Dept Mech Engn, Minneapolis, MN 55455 USA. [Dasch, Jean M.; D'Arcy, James B.] Gen Motors R&D Ctr, Warren, MI USA. RP Raynor, PC (reprint author), Univ Minnesota, Div Environm Hlth Sci, Mayo MC 807,420 Delaware St SE, Minneapolis, MN 55455 USA. EM praynor@umn.edu FU United States Council for Automotive Research (USCAR) FX The authors would like to thank the United States Council for Automotive Research (USCAR) for its financial support of this research. We appreciate the assistance of Noble Polymers in providing polymer test plaques for this project at minimal cost. We thank TSI Inc. and especially Greg Olson and Tim Johnson from TSI for providing training on the direct-reading aerosol instruments and for allowing the research team to borrow the Fast Mobility Particle Sizer used in the study. We also thank Will Rodgers and Candace Wheeler of General Motors for helpful discussions. NR 38 TC 21 Z9 21 U1 3 U2 15 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 1545-9624 J9 J OCCUP ENVIRON HYG JI J. Occup. Environ. Hyg. PD JAN PY 2012 VL 9 IS 1 BP 1 EP 13 DI 10.1080/15459624.2012.633061 PG 13 WC Environmental Sciences; Public, Environmental & Occupational Health SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health GA 918SU UT WOS:000302272200004 PM 22168254 ER PT J AU Brady, PV Krumhansl, JL AF Brady, Patrick V. Krumhansl, James L. TI A surface complexation model of oil-brine-sandstone interfaces at 100 degrees C: Low salinity waterflooding SO JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING LA English DT Article DE enhanced oil recovery; low salinity waterfloods; mineral surface chemistry ID KAOLINITE; BITUMEN; ADSORPTION; TEMPERATURE; COAGULATION; CHEMISTRY AB A temperature-dependent surface complexation model of oil-water-kaolinite interfaces allows theories of electrostatic links to petroleum adhesion to be tested with reaction path simulations. Petroleum adhesion to sandstone reservoir surfaces is controlled by coordination of carboxylic acids and nitrogen bases from the oil-water interface to charged sites at clay surfaces. While deprotonation of carboxylic acid groups should be relatively insensitive to temperature, deprotonation of nitrogen bases increases by over an order of magnitude between 25 and 100 degrees C causing a decrease in the pH of the isoelectric point of oil-water interfaces. Negative charge on clay edges and quartz also becomes more important with temperature. Of particular importance to enhanced oil recovery by low salinity water flooding is adhesion between anionic kaolinite edge sites and positively charged calcium-carboxylate and protonated nitrogen base groups present at the oil-water interface. Published by Elsevier B.V. C1 [Brady, Patrick V.; Krumhansl, James L.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Brady, PV (reprint author), Sandia Natl Labs, 1515 Eubank SE, Albuquerque, NM 87185 USA. EM pvbrady@sandia.gov FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Sandia National Laboratories FX Sandia is a multiprogram laboratory operated by Sandia Corporation, a wholly owned Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.; We greatly appreciate the thoughtful and helpful comments of three anonymous reviewers, funding from Sandia National Laboratories, inspiration and advice from David J. Borns and J. Bruce Kelley, and a helpful early review from Martin Nemer. NR 33 TC 13 Z9 13 U1 3 U2 28 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0920-4105 EI 1873-4715 J9 J PETROL SCI ENG JI J. Pet. Sci. Eng. PD JAN PY 2012 VL 81 BP 171 EP 176 DI 10.1016/j.petrol.2011.12.020 PG 6 WC Energy & Fuels; Engineering, Petroleum SC Energy & Fuels; Engineering GA 915PS UT WOS:000302040500021 ER PT J AU Turner, DZ Nakshatrala, KB Hjelmstad, KD AF Turner, D. Z. Nakshatrala, K. B. Hjelmstad, K. D. TI On Stabilized Formulations for Incompressible Navier-Stokes Equations Based on Multi-Scale Decomposition Formalism SO MECHANICS OF ADVANCED MATERIALS AND STRUCTURES LA English DT Article DE Navier-Stokes equations; stabilized finite elements; multi-scale formulation; incompressibility constraint; stabilization parameter ID FINITE-ELEMENT-METHOD; LARGE-EDDY SIMULATION; DARCY FLOW; TURBULENCE; LOCALIZATION; ELASTICITY; PARTITION AB In this article, we present a new stabilized mixed formulation for incompressible Navier-Stokes equations under which the equal-order interpolation for velocity and pressure is stable. The derivation is based on the variational multiscale formalism and consistent linearization. We compare the proposed formulation with another variant of stabilized formulation, which has been recently proposed and is based on the variational multiscale formalism. In particular, we show that the proposed formulation has better accuracy, and converges in fewer iterations for several representative test problems. We illustrate the robustness of the proposed formulation on a test problem of Reynold's number up to 5000. C1 [Turner, D. Z.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Nakshatrala, K. B.] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA. [Hjelmstad, K. D.] Arizona State Univ, Ira A Fulton Sch Engn, Tempe, AZ USA. RP Turner, DZ (reprint author), Sandia Natl Labs, POB 5800,MS 0836, Albuquerque, NM 87185 USA. EM dzturne@sandia.gov RI Turner, Daniel/E-7008-2012; Nakshatrala, Kalyana/F-2490-2014 FU Sandia National Laboratories; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Texas Engineering Experiment Station (TEES) FX The authors wish health and happiness to Professor J. N. Reddy, to whom this aricle is dedicated on the occasion of his 65th birthday. The first author (D. Z. Turner) was supported in part by Sandia National Laboratories. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. The second author (K. B. Nakshatrala) acknowledges the financial support given by the Texas Engineering Experiment Station (TEES). The opinions expressed in this article are those of the authors and do not necessarily reflect that of the sponsors. The authors would also like to thank Professor Arif Masud for stimulating discussions. NR 50 TC 0 Z9 0 U1 1 U2 5 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 1537-6494 J9 MECH ADV MATER STRUC JI Mech. Adv. Mater. Struct. PY 2012 VL 19 IS 1-3 BP 216 EP 232 DI 10.1080/15502287.2011.572113 PG 17 WC Materials Science, Multidisciplinary; Mechanics; Materials Science, Characterization & Testing; Materials Science, Composites SC Materials Science; Mechanics GA 914UN UT WOS:000301978200018 ER PT J AU Fang, HR Leyffer, S Munson, T AF Fang, Haw-ren Leyffer, Sven Munson, Todd TI A pivoting algorithm for linear programming with linear complementarity constraints SO OPTIMIZATION METHODS & SOFTWARE LA English DT Article DE complementarity constraints; linear program with complementarity constraints; pivoting method ID MODIFIED SIMPLEX APPROACH; ACTIVE-SET ALGORITHM; MATHEMATICAL PROGRAMS; EQUILIBRIUM CONSTRAINTS; OPTIMALITY CONDITIONS; PERFORMANCE PROFILES; LU DECOMPOSITION; CUT ALGORITHM; ELASTIC-MODE; SQP METHODS AB We present a pivoting algorithm for solving linear programs with linear complementarity constraints. Our method generalizes the simplex method for linear programming to deal with complementarity conditions. We develop an anticycling scheme that can verify Bouligand stationarity. We also give an optimization-based technique to find an initial feasible vertex. Starting with a feasible vertex, our algorithm always finds a minimizer or an unbounded descent search direction in a finite number of pivoting steps. C1 [Leyffer, Sven; Munson, Todd] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. [Fang, Haw-ren] Univ Minnesota, Dept Comp Sci & Engn, Minneapolis, MN 55455 USA. RP Leyffer, S (reprint author), Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM leyffer@mcs.anl.gov FU Office of Advanced Scientific Computing Research, Office of Science, US Department of Energy [DE-AC02-06CH11357]; NSF [0631622]; Argonne National Laboratory ('Argonne') [DE-AC02-06CH11357]; US Department of Energy FX This work was supported by the Office of Advanced Scientific Computing Research, Office of Science, US Department of Energy, under Contract DE-AC02-06CH11357. This work was also supported by NSF grant 0631622. The submitted manuscript has been created by the UChicago Argonne, LLC, Operator of Argonne National Laboratory ('Argonne') under Contract No. DE-AC02-06CH11357 with the US Department of Energy. The US 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 44 TC 5 Z9 6 U1 2 U2 4 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1055-6788 J9 OPTIM METHOD SOFTW JI Optim. Method Softw. PY 2012 VL 27 IS 1 BP 89 EP 114 DI 10.1080/10556788.2010.512956 PG 26 WC Computer Science, Software Engineering; Operations Research & Management Science; Mathematics, Applied SC Computer Science; Operations Research & Management Science; Mathematics GA 919HZ UT WOS:000302315500006 ER PT J AU Li, YY Kovarik, L Phillips, PJ Hsu, YF Wang, WH Mills, MJ AF Li, Yi-Yun Kovarik, Libor Phillips, Patrick J. Hsu, Yung-Fu Wang, Wen-Hsiung Mills, Michael J. TI High-resolution characterization of the precipitation behavior of an Al-Zn-Mg-Cu alloy SO PHILOSOPHICAL MAGAZINE LETTERS LA English DT Article DE aluminum alloys; precipitation; metastable phases; high-angle annular dark field (HAADF); image simulations ID DECOMPOSITION PROCESSES; CRYSTAL-STRUCTURE; TEMPERATURE; PHASES AB The metastable particles in an Al-Zn-Mg-Cu alloy have been examined at atomic-resolution using high-angle annular dark field (HAADF) imaging. In under-aged conditions, thin eta' plates were formed with a thickness of seven atomic planes parallel to the {111}(Al) planes. The five inner planes of the eta' phase appear to be alternatively enriched in Mg and Zn, with two outer planes forming distinct Zn-rich interfacial planes. Similar Zn-rich interfacial enrichment has also been identified for the eta phase, which is a minimum 11-plane thick structure. In rare instances, particles less than seven planes were found indicating a very early preference for seven-layer particle formation. Throughout the aging, the plate thickness appears constant, while the plate radius increases and no particles between 7 and 11 planes were observed. Based on the HAADF contrast, our observations do not support the eta' models previously set forth by other authors. Clear structural similarities between eta' and eta were observed, suggesting that drawing distinctions between eta' and eta phases may not be necessary or useful. C1 [Li, Yi-Yun; Kovarik, Libor; Phillips, Patrick J.; Mills, Michael J.] Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA. [Kovarik, Libor] Pacific NW Natl Lab, Richland, WA 99352 USA. [Hsu, Yung-Fu] Natl Taipei Univ Technol, Dept Mat & Mineral Resources Engn, Taipei 106, Taiwan. [Wang, Wen-Hsiung] Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 106, Taiwan. RP Li, YY (reprint author), Ohio State Univ, Dept Mat Sci & Engn, 2041 Coll Rd,Watts Hall 477, Columbus, OH 43210 USA. EM li.1298@osu.edu RI Mills, Michael/I-6413-2013; Kovarik, Libor/L-7139-2016 FU Chung-Shan Institute of Science and Technology (Taiwan) [BV95E03P038PE]; US-China Clean Energy Research program; US Department of Energy FX The authors would like to thank the Chung-Shan Institute of Science and Technology (Taiwan) for financially supporting this research under Contract BV95E03P038PE. Y.Y. Li and M.J. Mills would also like to acknowledge the support of the US-China Clean Energy Research program sponsored by the US Department of Energy. NR 29 TC 14 Z9 14 U1 2 U2 24 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0950-0839 EI 1362-3036 J9 PHIL MAG LETT JI Philos. Mag. Lett. PY 2012 VL 92 IS 4 BP 166 EP 178 DI 10.1080/09500839.2011.652682 PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 916QJ UT WOS:000302118000003 ER PT J AU Balmes, O Resta, A Wermeille, D Felici, R Messing, ME Deppert, K Liu, Z Grass, ME Bluhm, H van Rijn, R Frenken, JWM Westerstrom, R Blomberg, S Gustafson, J Andersen, JN Lundgren, E AF Balmes, Olivier Resta, Andrea Wermeille, Didier Felici, Roberto Messing, Maria E. Deppert, Knut Liu, Zhi Grass, Michael E. Bluhm, Hendrik van Rijn, Richard Frenken, Joost W. M. Westerstroem, Rasmus Blomberg, Sara Gustafson, Johan Andersen, Jesper N. Lundgren, Edvin TI Reversible formation of a PdCx phase in Pd nanoparticles upon CO and O-2 exposure SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID RAY PHOTOELECTRON-SPECTROSCOPY; PD/GAMMA-ALUMINA; PALLADIUM; CARBON; DISSOCIATION; OXIDATION; SURFACE; CATALYSTS; DISPROPORTIONATION; HYDROGENATION AB The structure and chemical composition of Pd nanoparticles exposed to pure CO and mixtures of CO and O-2 at elevated temperatures have been studied in situ by a combination of X-ray Diffraction and X-ray Photoelectron Spectroscopy in pressures ranging from ultra high vacuum to 10 mbar and from room temperature to a few hundred degrees celsius. Our investigation shows that under CO exposure, above a certain temperature, carbon dissolves into the Pd particles forming a carbide phase. Upon exposure to CO and O-2 mixtures, the carbide phase forms and disappears reversibly, switching at the stoichiometric ratio for CO oxidation. This finding opens new scenarios for the understanding of catalytic oxidation of C-based molecules. C1 [Balmes, Olivier; Resta, Andrea; Wermeille, Didier; Felici, Roberto] European Synchrotron Radiat Facil, F-38043 Grenoble, France. [Messing, Maria E.; Deppert, Knut] Lund Univ, Solid State Phys, S-22100 Lund, Sweden. [Liu, Zhi; Grass, Michael E.] Lawrence Berkeley Natl Lab, ALS, Berkeley, CA 94720 USA. [Bluhm, Hendrik] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [van Rijn, Richard; Frenken, Joost W. M.] Leiden Univ, Kamerlingh Onnes Lab, NL-2300 RA Leiden, Netherlands. [Westerstroem, Rasmus] Univ Zurich, Surface Phys Grp, CH-8057 Zurich, Switzerland. [Blomberg, Sara; Gustafson, Johan; Andersen, Jesper N.; Lundgren, Edvin] Lund Univ, Dept Phys, Div Synchrotron Radiat, S-22100 Lund, Sweden. RP Balmes, O (reprint author), European Synchrotron Radiat Facil, BP 220, F-38043 Grenoble, France. EM balmes@esrf.fr RI Messing, Maria/D-5546-2009; Deppert, Knut/A-6719-2008; Liu, Zhi/B-3642-2009; Lundgren, Edvin/F-5551-2010 OI Messing, Maria/0000-0003-1834-236X; Deppert, Knut/0000-0002-0471-951X; Liu, Zhi/0000-0002-8973-6561; FU Foundation for Strategic Research (SSF); Swedish Research Council; Crafoord Foundation; Knut and Alice Wallenberg Foundation; Anna and Edwin Berger Foundation; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was financially supported by the Foundation for Strategic Research (SSF), the Swedish Research Council, the Crafoord Foundation, the Knut and Alice Wallenberg Foundation and the Anna and Edwin Berger Foundation. 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 39 TC 20 Z9 20 U1 5 U2 36 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 14 BP 4796 EP 4801 DI 10.1039/c2cp22873d PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 908ML UT WOS:000301494400015 PM 22361687 ER PT J AU Berejnov, V Martin, Z West, M Kundu, S Bessarabov, D Stumper, J Susac, D Hitchcock, AP AF Berejnov, Viatcheslav Martin, Zulima West, Marcia Kundu, Sumit Bessarabov, Dmitri Stumper, Juergen Susac, Darija Hitchcock, Adam P. TI Probing platinum degradation in polymer electrolyte membrane fuel cells by synchrotron X-ray microscopy SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID ADVANCED LIGHT-SOURCE; EXCHANGE MEMBRANE; CATALYST LAYER; DISSOLUTION; DURABILITY AB Synchrotron-based scanning transmission X-ray spectromicroscopy (STXM) was used to characterize the local chemical environment at and around the platinum particles in the membrane (PTIM) which form in operationally tested (end-of-life, EOL) catalyst coated membranes (CCMs) of polymer electrolyte membrane fuel cells (PEM-FC). The band of metallic Pt particles in operationally tested CCM membranes was imaged using transmission electron microscopy (TEM). The cathode catalyst layer in the beginning-of-life (BOL) CCMs was fabricated using commercially available catalysts created from Pt precursors with and without nitrogen containing ligands. The surface composition of these catalyst powders was measured by X-ray Photoelectron Spectroscopy (XPS). The local chemical environment of the PTIM in EOL CCMs was found to be directly related to the Pt precursor used in CCM fabrication. STXM chemical mapping at the N 1s edge revealed a characteristic spectrum at and around the dendritic Pt particles in CCMs fabricated with nitrogen containing Pt-precursors. This N 1s spectrum was identical to that of the cathode and different from the membrane. For CCM samples fabricated without nitrogen containing Pt-precursors the N 1s spectrum at the Pt particles was indistinguishable from that of the adjacent membrane. We interpret these observations to indicate that nitrogenous ligands in the nitrogen containing precursors, or decomposition product(s) from that source, are transported together with the dissolved Pt from the cathode into the membrane as a result of the catalyst degradation process. This places constraints on possible mechanisms for the PTIM band formation process. C1 [Berejnov, Viatcheslav; West, Marcia; Hitchcock, Adam P.] McMaster Univ, Brockhouse Inst Mat Res, Hamilton, ON L8S 4M1, Canada. [Martin, Zulima] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Kundu, Sumit; Stumper, Juergen; Susac, Darija] Automot Fuel Cell Cooperat Corp, Burnaby, BC V5J 5J8, Canada. [Bessarabov, Dmitri] North West Univ, Hydrogen Infrastructure Ctr Competence, Potchefstroom, South Africa. RP Hitchcock, AP (reprint author), McMaster Univ, Brockhouse Inst Mat Res, Hamilton, ON L8S 4M1, Canada. EM aph@mcmaster.ca FU NSERC; Canada Research Chair program; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This research was funded by NSERC and the Canada Research Chair program. STXM measurements were carried out at beamline 5.3.2.2 at the Advanced Light Source (ALS) which 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 31 TC 15 Z9 15 U1 7 U2 41 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 14 BP 4835 EP 4843 DI 10.1039/c2cp40338b PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 908ML UT WOS:000301494400020 PM 22395205 ER PT J AU Mallik, BS Kuo, IFW Fried, LE Siepmann, JI AF Mallik, Bhabani S. Kuo, I-F. William Fried, Laurence E. Siepmann, J. Ilja TI Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID SPACE GAUSSIAN PSEUDOPOTENTIALS; IONIC LIQUIDS; AMBIENT CONDITIONS; ENERGY-BANDS; AB-INITIO; DENSITY; WATER; SOLVENTS; 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE; DISSOLUTION AB With the aim to understand the relatively high solubility of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), an important energetic material with a high degree of inter-and intra-molecular hydrogen bonding, in fluoride anion containing ionic liquids (ILs), first principles molecular dynamics simulations in the isobaric-isothermal ensemble were carried out for a system using hydrous tetramethylammonium fluoride as the prototypical solvent. Simulations initiated from both molecular TATB and its Meisenheimer complex (i.e., a sigma-complex of the fluoride and the electrophilic ring of TATB) yield a Zundel-type complex where a proton is shared between an amino group and an F- ion, whereas the Meisenheimer complex is found to be only transiently stable. An analysis of the electronic structure probing the Wannier function centers supports the finding of a proton-sharing complex with a three-center four-electron like bond. The Zundel-type complex also yields an electronic absorption spectrum consistent with the experimentally observed color change. This study provides evidence that the remarkable solubility of otherwise hard-to-dissolve molecular crystals in ILs can be aided by chemical modification of the solute. C1 [Mallik, Bhabani S.; Siepmann, J. Ilja] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA. [Mallik, Bhabani S.; Siepmann, J. Ilja] Univ Minnesota, Dept Mat Sci & Chem Engn, Minneapolis, MN 55455 USA. [Mallik, Bhabani S.; Siepmann, J. Ilja] Univ Minnesota, Chem Theory Ctr, Minneapolis, MN 55455 USA. [Kuo, I-F. William; Fried, Laurence E.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. RP Siepmann, JI (reprint author), Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA. EM siepmann@umn.edu RI Fried, Laurence/L-8714-2014; OI Fried, Laurence/0000-0002-9437-7700; /0000-0001-9657-1497 FU Department of Energy [DE-AC52-07NA27344, 06-SI-005, B559898]; National Science Foundation [CBET-0756641] FX Financial support from the Department of Energy (contract DE-AC52-07NA27344 to Lawrence Livermore National Laboratory, Laboratory Directed Research and Development Program Project 06-SI-005, subcontract B559898) and the National Science Foundation (CBET-0756641) is gratefully acknowledged. Computer resources were provided by the Minnesota Supercomputing Institute and the Lawrence Livermore National Laboratory. NR 40 TC 1 Z9 1 U1 0 U2 23 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 2012 VL 14 IS 14 BP 4884 EP 4890 DI 10.1039/c2cp22325b PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 908ML UT WOS:000301494400025 PM 22382355 ER PT J AU Chen, HP Hegde, R Browning, J Dadmun, MD AF Chen, Huipeng Hegde, Raghavendra Browning, J. Dadmun, M. D. TI The miscibility and depth profile of PCBM in P3HT: thermodynamic information to improve organic photovoltaics SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID POLYMER SOLAR-CELLS; EFFICIENCY; MORPHOLOGY; SURFACE; FILMS; POLY(3-HEXYLTHIOPHENE); NETWORK; BLENDS; ENERGY AB Recent work has shown that poly(3-hexylthiophene) (P3HT) and the surface-functionalized fullerene 1-(3-methyloxycarbonyl) propyl(1-phenyl[6,6])C-61 (PCBM) are much more miscible than originally thought, and the evidence of this miscibility requires a return to understanding the optimal morphology and structure of organic photovoltaic active layers. This manuscript describes the results of experiments that were designed to provide quantitative thermodynamic information on the miscibility, interdiffusion, and depth profile of P3HT : PCBM thin films that are formed by thermally annealing initial bilayers. It is found that the resultant thin films consist of a 'bulk' layer that is not influenced by the air or substrate surface. The composition of PCBM in this 'bulk' layer increases with increased PCBM loading in the original bilayer until the 'bulk' layer contains 22 vol% PCBM. The introduction of additional PCBM into the sample does not increase the amount of PCBM dispersed in this 'bulk' layer. This observation is interpreted to indicate that the miscibility limit of PCBM in P3HT is 22 vol%, while the precise characterization of the depth profiles in these films shows that the PCBM selectively segregates to the silicon and near air surface. The selective segregation of the PCBM near the air surface is ascribed to an entropic driving force. C1 [Chen, Huipeng; Hegde, Raghavendra; Dadmun, M. D.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Browning, J.] Oak Ridge Natl Lab, Div Neutron Sci, Oak Ridge, TN 37831 USA. [Dadmun, M. D.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Dadmun, MD (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. EM dad@utk.edu RI Chen, Huipeng/G-4019-2012; OI Dadmun, Mark/0000-0003-4304-6087 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, US 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. MDD 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, US Department of Energy, who sponsors the Oak Ridge National Laboratory Spallation Neutron Source is gratefully acknowledged. NR 27 TC 48 Z9 48 U1 1 U2 53 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 16 BP 5635 EP 5641 DI 10.1039/c2cp40466d PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 915XZ UT WOS:000302062200034 PM 22418713 ER PT J AU Hanken, BE Shvareva, TY Gronbech-Jensen, N Stanek, CR Asta, M Navrotsky, A AF Hanken, Benjamin E. Shvareva, Tatiana Y. Gronbech-Jensen, Niels Stanek, Christopher R. Asta, Mark Navrotsky, Alexandra TI Energetics of cation mixing in urania-ceria solid solutions with stoichiometric oxygen concentrations SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID HIGH-TEMPERATURE CALORIMETRY; MAGNETIC-SUSCEPTIBILITIES; THERMODYNAMIC PROPERTIES; UO2-CEO2; CE; DIRECTIONS; PROGRESS; SYSTEM; OXIDES; CE)O-2 AB Cation mixing energetics in urania-ceria solid solutions with stoichiometric oxygen concentrations (U1-yCeyO2) have been measured by high-temperature oxide-melt drop-solution calorimetry. Measurements have been performed on eight samples with compositions spanning y = 0.119 to y = 0.815. The measured mixing enthalpies (Delta H-mix) range from -0.6 +/- 3.3 to 3.9 +/- 3.0 kJ mol (1). These values are discussed in the context of results from atomistic modeling which take into consideration the possibility of charge transfer between uranium and cerium cations to form solid solutions with mixed charge states. A comparison between measured and calculated results for Delta H-mix suggests that such charge transfer takes place to a limited extent in the most concentrated mixtures studied. C1 [Hanken, Benjamin E.; Shvareva, Tatiana Y.; Navrotsky, Alexandra] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Gronbech-Jensen, Niels] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA. [Stanek, Christopher R.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Asta, Mark] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Navrotsky, Alexandra] Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA. [Navrotsky, Alexandra] Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA. RP Navrotsky, A (reprint author), Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. EM anavrotsky@ucdavis.edu FU US Department of Energy (DOE), Office of Nuclear Energy, through the Nuclear Energy Research Initiative for Consortia (NERI-C) [DR-FG07-071D14893]; US DOE, Office of Nuclear Energy, Nuclear Energy for Advanced Modeling and Simulation (NEAMS); U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001089] FX The computational component of this work and the initial efforts on the sample synthesis and characterization were supported by the US Department of Energy (DOE), Office of Nuclear Energy, through the Nuclear Energy Research Initiative for Consortia (NERI-C) program, contract No. DR-FG07-071D14893. The computational component of the work was also supported by the US DOE, Office of Nuclear Energy, Nuclear Energy for Advanced Modeling and Simulation (NEAMS) program. The final sample synthesis, characterization, calorimetry, and analysis of the experimental data were supported as part of the Materials Science of Actinides, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0001089. NR 35 TC 3 Z9 3 U1 3 U2 26 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 16 BP 5680 EP 5685 DI 10.1039/c2cp40295e PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 915XZ UT WOS:000302062200039 PM 22434034 ER PT J AU Mitchell, JJ Glenn, NF Sankey, TT Derryberry, DR Anderson, MO Hruska, RC AF Mitchell, Jessica J. Glenn, Nancy F. Sankey, Temuulen T. Derryberry, Dewayne R. Anderson, Matthew O. Hruska, Ryan C. TI Spectroscopic detection of nitrogen concentrations in sagebrush SO REMOTE SENSING LETTERS LA English DT Article ID NEAR-INFRARED REFLECTANCE; AVIRIS DATA; IMAGING SPECTROSCOPY; ABSORPTION FEATURES; CANOPY NITROGEN; NATIONAL-PARK; VEGETATION; FOLIAGE; BIOCHEMISTRY; CHEMISTRY AB The ability to estimate foliar nitrogen in semi-arid landscapes can yield information on nutritional status and improve our limited understanding of controls on canopy photosynthesis. We examined two spectroscopic methods for estimating sagebrush dried leaf and live shrub nitrogen content: first derivative reflectance (FDR) and continuum removal. Both methods used partial least squares (PLS) regression to select wavebands most significantly correlated with nitrogen concentrations in the samples. Sagebrush dried leaf spectra produced PLS models (R-2 = 0.76-0.86) that could predict nitrogen concentrations within the data set more accurately than PLS models generated from live shrub spectra (R-2 = 0.41-0.63). Inclusion of wavelengths associated with leaf water in the FDR transformations appeared to improve regression results. These findings are encouraging and warrant further exploration into sagebrush reflectance spectra to characterize nitrogen concentrations. C1 [Mitchell, Jessica J.] Idaho State Univ, Dept Geosci, Idaho Falls, ID 83402 USA. [Glenn, Nancy F.; Sankey, Temuulen T.] Idaho State Univ, Dept Geosci, Boise, ID 83702 USA. [Derryberry, Dewayne R.] Idaho State Univ, Dept Math, Pocatello, ID 83209 USA. [Anderson, Matthew O.; Hruska, Ryan C.] Idaho Natl Lab, Idaho Falls, ID 83402 USA. RP Mitchell, JJ (reprint author), Idaho State Univ, Dept Geosci, Idaho Falls, ID 83402 USA. EM mitcjess@isu.edu RI Glenn, Nancy/B-4491-2014; OI Glenn, Nancy/0000-0003-2124-7654; Hruska, Ryan/0000-0003-4141-0308 FU INL; Idaho Space Grant Consortium; NOAAOAR ESRL/Physical Sciences Division [NA06OAR4600124] FX This study was made possible by the data and a grant provided by the INL, grants from the Idaho Space Grant Consortium and NOAAOAR ESRL/Physical Sciences Division Grant # NA06OAR4600124. Many thanks to Matt Germino, for use of his plant ecology laboratory; to Roger Blew of the S. M. Stoller Corporation, who facilitated field data collection access; and to Chris Forsgren, whose field assistance was essential. NR 25 TC 6 Z9 6 U1 0 U2 15 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 2150-704X J9 REMOTE SENS LETT JI Remote Sens. Lett. PY 2012 VL 3 IS 4 BP 285 EP 294 DI 10.1080/01431161.2011.580017 PG 10 WC Remote Sensing; Imaging Science & Photographic Technology SC Remote Sensing; Imaging Science & Photographic Technology GA 918KK UT WOS:000302248200002 ER PT J AU Garrity, SR Meyer, K Maurer, KD Hardiman, B Bohrer, G AF Garrity, Steven R. Meyer, Kevin Maurer, Kyle D. Hardiman, Brady Bohrer, Gil TI Estimating plot-level tree structure in a deciduous forest by combining allometric equations, spatial wavelet analysis and airborne LiDAR SO REMOTE SENSING LETTERS LA English DT Article ID VARIABLE WINDOW SIZE; AERIAL-PHOTOGRAPHY; MULTISPECTRAL DATA; HIGH-RESOLUTION; CONIFER; IMAGERY; HEIGHT; ECOSYSTEM; FUSION; COVER AB Object-oriented classification methods are increasingly used to derive plant-level structural information from high-resolution remotely sensed data from plant canopies. However, many automated, object-based classification approaches perform poorly in deciduous forests compared with coniferous forests. Here, we test the performance of the automated spatial wavelet analysis (SWA) algorithm for estimating plot-level canopy structure characteristics from a light detection and ranging (LiDAR) data set obtained from a northern mixed deciduous forest. Plot-level SWA-derived and co-located ground-based measurements of tree diameter at breast height (DBH) were linearly correlated when canopy cover was low (correlation coefficient (r) = 0.80) or moderate (r = 0.68), but were statistically unrelated when canopy cover was high. SWA-estimated crown diameters were not significantly correlated with allometrically based estimates of crown diameter. Our results show that, when combined with allometric equations, SWA can be useful for estimating deciduous forest structure information from LiDAR in forests with low to moderate (<175% projected canopy area/ground area) levels of canopy cover. C1 [Garrity, Steven R.; Meyer, Kevin; Maurer, Kyle D.; Bohrer, Gil] Ohio State Univ, Dept Civil Environm & Geodet Engn, Columbus, OH 43210 USA. [Hardiman, Brady] Ohio State Univ, Dept Evolut Ecol & Organismal Biol, Columbus, OH 43210 USA. RP Garrity, SR (reprint author), Los Alamos Natl Lab, Int Space & Response Div, Los Alamos, NM 87545 USA. EM sgarrity@lanl.gov RI Garrity, Steven/A-8929-2011; Bohrer, Gil/A-9731-2008; Hardiman, Brady/H-7039-2016; OI Hardiman, Brady/0000-0001-6833-9404; Bohrer, Gil/0000-0002-9209-9540 FU UMBS; National Science Foundation (NSF) [DGE-0504552, DEB-0911461]; BART; US Department of Energy's Office of Science through the Midwestern Regional Center of the National Institute for Global Environmental Change (NIGEC) [DE-FC03-90ER610100]; Midwestern Regional Center of the National Institute for Climatic Change Research (NICCR) at Michigan Technological University [DE-FC02-06ER64158]; US Department of Agriculture-National Institute for Food & Agriculture (NIFA) - Air Quality [CSREES-OHOR-2009-04566]; USDA [10-JV-11242302-013]; NSF-NCALM; Forest Service Northern Research Station, East Lansing, MI [10-JV-11242302-013] FX The authors acknowledge Christoph Vogel and Peter Curtis for their assistance with collecting and providing access to the field survey data. This work was in part supported by a Biosphere-Atmosphere Research and Training (BART) summer REU fellowship from the UMBS to Meyer. Maurer was funded by a National Science Foundation (NSF) Integrative Graduate Education and Research Traineeship (IGERT) fellowship (NSF grant DGE-0504552) awarded by the BART program. LiDAR data were provided through an NSF-NCALM graduate seed award to Hardiman. The field survey was funded by the US Department of Energy's Office of Science (BER) through the Midwestern Regional Center of the National Institute for Global Environmental Change (NIGEC) under Cooperative Agreement DE-FC03-90ER610100, and the Midwestern Regional Center of the National Institute for Climatic Change Research (NICCR) at Michigan Technological University, under Award DE-FC02-06ER64158. Bohrer and Garrity were funded in part by NSF grant DEB-0911461, the US Department of Agriculture-National Institute for Food & Agriculture (NIFA) - Air Quality grant CSREES-OHOR-2009-04566 and by the USDA-Forest Service Northern Research Station, East Lansing, MI, Joint Research Venture 10-JV-11242302-013. Any opinions, findings and conclusions or recommendations expressed in this article are those of the authors and do not necessarily reflect the views of the NSF. NR 32 TC 14 Z9 14 U1 1 U2 23 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 2150-704X J9 REMOTE SENS LETT JI Remote Sens. Lett. PY 2012 VL 3 IS 5 BP 443 EP 451 DI 10.1080/01431161.2011.618814 PG 9 WC Remote Sensing; Imaging Science & Photographic Technology SC Remote Sensing; Imaging Science & Photographic Technology GA 918KM UT WOS:000302248400008 ER PT J AU Luo, YX Liu, SH Hamilton, JH Ramayya, AV Rasmussen, JO Hwang, JK Brewer, NT Zhu, SJ AF Luo, Y. X. Liu, S. H. Hamilton, J. H. Ramayya, A. V. Rasmussen, J. O. Hwang, J. K. Brewer, N. T. Zhu, S. J. TI NUCLEAR STRUCTURES OF THE NEUTRON-RICH NUCLEI AROUND A=120 SO ROMANIAN JOURNAL OF PHYSICS LA English DT Article DE Neutron-rich nuclei; Spontaneous fission; Triaxiality ID COLLECTIVE MODEL DESCRIPTION; HIGH-SPIN STRUCTURE; ODD-A NUCLEI; SPONTANEOUS FISSION; BETA-DECAY; STATES; ISOTOPES; IDENTIFICATION; SPECTROSCOPY; DEFORMATION AB Analysis of high statistics triple coincidence fission gamma data from Cf-252 at Gammasphere including angular correlations yielded well-expanded high-spin level schemes with more complete and reliable spin/parity assignments for Cd-118,Cd-120,Cd-122 and Rh-114,Rh-115. Both the quasi-particle/hole couplings and quasi-rotational degrees of freedom are implied to play roles in these Cd isotopes. Evidence for triaxial shapes and octupole components in the Cd isotopes is presented. These Cd isotopes may have triaxial deformations implied by the Frauendorf SCTAC model calculations. High-spin level schemes of Rh-114,Rh-115 have been established for the first time. The existence of a relatively large signature splitting and an yrare band shows typical features of a triaxially deformed nucleus. This paper is dedicated to our long-time colleague Prof. Aureliu Sandulescu on the occasion of his 80th birthday. C1 [Luo, Y. X.; Liu, S. H.; Hamilton, J. H.; Ramayya, A. V.; Hwang, J. K.; Brewer, N. T.] Vanderbilt Univ, Dept Phys, Nashville, TN 37235 USA. [Luo, Y. X.; Rasmussen, J. O.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Zhu, S. J.] Tsinghua Univ, Beijing 100084, Peoples R China. RP Luo, YX (reprint author), Vanderbilt Univ, Dept Phys, Nashville, TN 37235 USA. OI Hwang, Jae-Kwang/0000-0002-4100-3473 FU U.S. DOE [DE-FG-05-88ER40407, DE-FG02-95ER40934] FX The work at Vanderbilt University and Lawrence Berkeley National Laboratory was supported by the U.S. DOE Grants DE-FG-05-88ER40407 and DE-FG02-95ER40934, respectively. NR 56 TC 0 Z9 0 U1 1 U2 3 PU EDITURA ACAD ROMANE PI BUCURESTI PA CALEA 13 SEPTEMBRIE NR 13, SECTOR 5, BUCURESTI 050711, ROMANIA SN 1221-146X J9 ROM J PHYS JI Rom. J. Phys. PY 2012 VL 57 IS 1-2 BP 309 EP 329 PG 21 WC Physics, Multidisciplinary SC Physics GA 915OO UT WOS:000302037500025 ER PT J AU Gandhir, A Wardle, KE AF Gandhir, Akshay Wardle, Kent E. TI CFD Analysis of Fluid Flow Above the Upper Weir of an Annular Centrifugal Contactor SO SEPARATION SCIENCE AND TECHNOLOGY LA English DT Article DE annular centrifugal contactors; computational fluid dynamics (CFD); liquid-liquid extraction; separations AB Computational fluid dynamics (CFD) simulations of the flow inside the upper portion of the rotor of an annular centrifugal contactor were performed to explore the effect of weir cap design on flow patterns in this region and compare versus open upper weirde-signs. Flow patterns and pressure drop were compared. It was found that the cap design can be easily modified to smooth the flow profile and enable steady exit flow, but that venting of the cap is required to eliminate negative pressure buildup above the weir. C1 [Gandhir, Akshay] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA. [Wardle, Kent E.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Wardle, KE (reprint author), Univ Wisconsin, Dept Engn Phys, 1500 Engn Dr, Madison, WI 53706 USA. EM kwardle@anl.gov FU U.S. Department of Energy, Office of Science [DE-AC02-06CH11357] FX We gratefully acknowledge the use of the Fusion Linux Cluster maintained by the Laboratory Computing Resource Center at Argonne National Laboratory. This work was supported by the U.S. Department of Energy, Office of Science, under Contract DE-AC02-06CH11357. NR 8 TC 4 Z9 4 U1 0 U2 11 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 0149-6395 J9 SEP SCI TECHNOL JI Sep. Sci. Technol. PY 2012 VL 47 IS 1 BP 1 EP 10 DI 10.1080/01496395.2011.617026 PG 10 WC Chemistry, Multidisciplinary; Engineering, Chemical SC Chemistry; Engineering GA 920DM UT WOS:000302382300001 ER PT J AU Nakatsukasa, Y Aishima, K Yamazaki, I AF Nakatsukasa, Yuji Aishima, Kensuke Yamazaki, Ichitaro TI dqds WITH AGGRESSIVE EARLY DEFLATION SO SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS LA English DT Article DE aggressive early deflation; dqds; singular values; bidiagonal matrix ID ACCURATE SINGULAR-VALUES; QR ALGORITHM; MATRICES; CONVERGENCE; TRANSFORMATION AB The dqds algorithm computes all the singular values of an n x n bidiagonal matrix to high relative accuracy in O(n(2)) cost. Its efficient implementation is now available as a LAPACK subroutine and is the preferred algorithm for this purpose. In this paper we incorporate into dqds a technique called aggressive early deflation, which has been applied successfully to the Hessenberg QR algorithm. Extensive numerical experiments show that aggressive early deflation often reduces the dqds runtime significantly. In addition, our theoretical analysis suggests that with aggressive early deflation, the performance of dqds is largely independent of the shift strategy. We confirm through experiments that the zero-shift version is often as fast as the shifted version. We give a detailed error analysis to prove that with our proposed deflation strategy, dqds computes all the singular values to high relative accuracy. C1 [Nakatsukasa, Yuji] Univ Calif Davis, Dept Math, Davis, CA 95616 USA. [Aishima, Kensuke] Univ Tokyo, Grad Sch Informat Sci & Technol, Tokyo 1138656, Japan. [Yamazaki, Ichitaro] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. RP Nakatsukasa, Y (reprint author), Univ Manchester, Sch Math, Manchester M13 9PL, Lancs, England. EM ynakatsukasa@ucdavis.edu; kensuke_aishima@mist.i.u-tokyo.ac.jp; ic.yamazaki@gmail.com FU Global 21 Center of Excellence FX Graduate School of Information Science and Technology, University of Tokyo, Tokyo 113-8656, Japan (kensuke_aishima@mist.i.u-tokyo.ac.jp). This author's work was supported in part by the Global 21 Center of Excellence "The research and training center for new development in mathematics." NR 36 TC 4 Z9 4 U1 2 U2 2 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 0895-4798 J9 SIAM J MATRIX ANAL A JI SIAM J. Matrix Anal. Appl. PY 2012 VL 33 IS 1 BP 22 EP 51 DI 10.1137/110821330 PG 30 WC Mathematics, Applied SC Mathematics GA 918FV UT WOS:000302235600002 ER PT J AU Stein, ML Chen, J Anitescu, M AF Stein, Michael L. Chen, Jie Anitescu, Mihai TI DIFFERENCE FILTER PRECONDITIONING FOR LARGE COVARIANCE MATRICES SO SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS LA English DT Article DE condition number; preconditioner; stochastic process; random field; spectral analysis; fixed-domain asymptotics ID RANDOM-FIELDS; ALGORITHM; INTERPOLATION; ITERATION AB In many statistical applications one must solve linear systems involving large, dense, and possibly irregularly structured covariance matrices. These matrices are often ill-conditioned; for example, the condition number increases at least linearly with respect to the size of the matrix when observations of a random process are obtained from a fixed domain. This paper discusses a preconditioning technique based on a differencing approach such that the preconditioned covariance matrix has a bounded condition number independent of the size of the matrix for some important process classes. When used in large scale simulations of random processes, significant improvement is observed for solving these linear systems with an iterative method. C1 [Stein, Michael L.] Univ Chicago, Dept Stat, Chicago, IL 60637 USA. [Chen, Jie; Anitescu, Mihai] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA. RP Stein, ML (reprint author), Univ Chicago, Dept Stat, Chicago, IL 60637 USA. EM stein@galton.uchicago.edu; jiechen@mcs.anl.gov; anitescu@mcs.anl.gov FU U.S. Department of Energy [DE-SC0002557, DE-AC02-06CH11357] FX Department of Statistics, University of Chicago, Chicago, IL 60637 (stein@galton.uchicago.edu). The work of this author was supported by U.S. Department of Energy grant DE-SC0002557.; Mathematics and Computer Science Division, Argonne National Laboratory, Argonne, IL 60439 (jiechen@mcs.anl.gov,anitescu@mcs.anl.gov). The work of these authors was supported by the U.S. Department of Energy under contract DE-AC02-06CH11357. NR 23 TC 7 Z9 7 U1 0 U2 1 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 0895-4798 J9 SIAM J MATRIX ANAL A JI SIAM J. Matrix Anal. Appl. PY 2012 VL 33 IS 1 BP 52 EP 72 DI 10.1137/110834469 PG 21 WC Mathematics, Applied SC Mathematics GA 918FV UT WOS:000302235600003 ER PT J AU Butler, T Constantine, P Wildey, T AF Butler, T. Constantine, P. Wildey, T. TI A POSTERIORI ERROR ANALYSIS OF PARAMETERIZED LINEAR SYSTEM USING SPECTRAL METHODS SO SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS LA English DT Article DE a posteriori error analysis; adjoint problem; spectral methods; parameterized linear systems ID PARTIAL-DIFFERENTIAL-EQUATIONS; STOCHASTIC COLLOCATION METHOD; RANDOM INPUT DATA; UNCERTAINTY PROPAGATION; ELLIPTIC PROBLEMS; POLYNOMIAL CHAOS; HEAT-TRANSFER; APPROXIMATIONS; COEFFICIENTS; EXPANSIONS AB We develop computable a posteriori error estimates for the pointwise evaluation of linear functionals of a solution to a parameterized linear system of equations. These error estimates are based on a variational analysis applied to polynomial spectral methods for forward and adjoint problems. We also use this error estimate to define an improved linear functional and we prove that this improved functional converges at a much faster rate than the original linear functional given a pointwise convergence assumption on the forward and adjoint solutions. The advantage of this method is that we are able to use low order spectral representations for the forward and adjoint systems to cheaply produce linear functionals with the accuracy of a higher order spectral representation. The method presented in this paper also applies to the case where only the convergence of the spectral approximation to the adjoint solution is guaranteed. We present numerical examples showing that the error in this improved functional is often orders of magnitude smaller. We also demonstrate that in higher dimensions, the computational cost required to achieve a given accuracy is much lower using the improved linear functional. C1 [Butler, T.] Univ Texas Austin, ICES, Austin, TX 78712 USA. [Constantine, P.] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA. [Wildey, T.] Sandia Natl Labs, Optimizat & Uncertainty Quantificat Dept, Albuquerque, NM 87185 USA. RP Butler, T (reprint author), Univ Texas Austin, ICES, Austin, TX 78712 USA. EM tbutler@ices.utexas.edu; paul.constantine@stanford.edu; tmwilde@sandia.gov RI Butler, Troy/K-8307-2015; Constantine, Paul/G-6394-2015 OI Constantine, Paul/0000-0003-3726-6307 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Optimization and Uncertainty Quantification Department, Sandia National Labs, Albuquerque, NM 87185 (tmwilde@sandia.gov). 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 41 TC 7 Z9 7 U1 0 U2 3 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 0895-4798 J9 SIAM J MATRIX ANAL A JI SIAM J. Matrix Anal. Appl. PY 2012 VL 33 IS 1 BP 195 EP 209 DI 10.1137/110840522 PG 15 WC Mathematics, Applied SC Mathematics GA 918FV UT WOS:000302235600010 ER PT J AU Deters, KA Brown, RS Boyd, JW Eppard, MB Seaburg, AG AF Deters, Katherine A. Brown, Richard S. Boyd, James W. Eppard, M. Brad Seaburg, Adam G. TI Optimal Suturing Technique and Number of Sutures for Surgical Implantation of Acoustic Transmitters in Juvenile Salmonids SO TRANSACTIONS OF THE AMERICAN FISHERIES SOCIETY LA English DT Article ID YEARLING CHINOOK SALMON; COLUMBIA RIVERS; TELEMETRY TRANSMITTERS; SWIMMING PERFORMANCE; RAINBOW-TROUT; BROWN TROUT; SURVIVAL; SNAKE; RADIOTELEMETRY; GROWTH AB The size reduction of acoustic transmitters has led to a reduction in the length of the incision needed to implant a transmitter. Smaller suture knot profiles and fewer sutures may be adequate for closing an incision used to surgically implant an acoustic transmitter. As a result, faster surgery times and reduced tissue trauma could lead to increased survival and decreased infection for implanted fish. The objective of this study was to assess the effects of five suturing techniques on mortality, tag and suture retention, incision openness, ulceration, and redness in juvenile Chinook salmon Oncorhynchus tshawytscha implanted with acoustic transmitters. Suturing was performed by three surgeons, and study fish were held at two water temperatures (12 degrees C and 17 degrees C). Mortality was low and tag retention was high for all treatments on all examination days (7, 14, 21, and 28 d postsurgery). Because there was variation by surgeon in suture retention among treatments, further analyses included only the one surgeon who received feedback training in all suturing techniques. Incision openness and tissue redness did not differ among treatments. The only difference observed among treatments was in tissue ulceration. Incisions closed with a horizontal mattress pattern had more ulcerations than did other treatments among fish held for 28 d at 17 degrees C. Results from this study suggest that one simple interrupted 1 x 1 x 1 x 1 suture is adequate for closing incisions on fish under most circumstances. However, in dynamic environments, two simple interrupted 1 x 1 x 1 x 1 sutures should provide adequate incision closure. Reducing bias in survival and behavior tagging studies is important when making comparisons with the migrating salmon population. Therefore, by minimizing the effects of tagging on juvenile salmon (reduced tissue trauma and reduced surgery time) researchers can more accurately estimate survival and behavior. C1 [Deters, Katherine A.; Brown, Richard S.; Boyd, James W.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Eppard, M. Brad] USA, Corps Engineers, Portland, OR 97204 USA. [Seaburg, Adam G.] Univ Washington, Sch Aquat & Fishery Sci, Seattle, WA 98101 USA. RP Deters, KA (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM katherine.deters@pnl.gov FU U.S. Army Corps of Engineers (USACE), Portland District FX Funding for the research described in this report was provided by the U.S. Army Corps of Engineers (USACE), Portland District. The authors thank John Skalski of the University of Washington for scientific and statistical advice. Piper Benjamin, Scott Carpenter, Jessica Carter, Kathleen Carter, Andrea Currie, Gayle Dirkes, Greg Gaulke, Marybeth Gay, Andrew Gingerich, Jill Janak, Kasey Knox, Andy LeBarge, Bob Mueller, Jennifer Panther, Brett Pflugrath, Andy Solcz, John Stephenson, and Christa Woodley of Pacific Northwest National Laboratory provided valuable assistance. Animal facilities were certified by the Association for Assessment and Accreditation of Laboratory Animal Care; fish were handled in accordance with federal guidelines for the care and use of laboratory animals, and protocols were approved by the Institutional Animal Care and Use Committee, Battelle-Pacific Northwest Division. Reference to trade names does not imply endorsement by Battelle or the U.S. Government. NR 39 TC 9 Z9 9 U1 1 U2 13 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0002-8487 EI 1548-8659 J9 T AM FISH SOC JI Trans. Am. Fish. Soc. PD JAN PY 2012 VL 141 IS 1 BP 1 EP 10 DI 10.1080/00028487.2011.638594 PG 10 WC Fisheries SC Fisheries GA 903XC UT WOS:000301154500001 ER PT J AU Brown, RS Carlson, TJ Gingerich, AJ Stephenson, JR Pflugrath, BD Welch, AE Langeslay, MJ Ahmann, ML Johnson, RL Skalski, JR Seaburg, AG Townsend, RL AF Brown, Richard S. Carlson, Thomas J. Gingerich, Andrew J. Stephenson, John R. Pflugrath, Brett D. Welch, Abigail E. Langeslay, Mike J. Ahmann, Martin L. Johnson, Robert L. Skalski, John R. Seaburg, Adam G. Townsend, Richard L. TI Quantifying Mortal Injury of Juvenile Chinook Salmon Exposed to Simulated Hydro-Turbine Passage SO TRANSACTIONS OF THE AMERICAN FISHERIES SOCIETY LA English DT Article ID DISSOLVED-GAS SUPERSATURATION; COLUMBIA-RIVER; FISH PASSAGE; DECOMPRESSION; BAROTRAUMA; DAMS AB A proportion of juvenile Chinook salmon Oncorhynchus tshawytscha and other salmonids travel through one or more turbines during their seaward migration in the Columbia and Snake rivers. There is limited information on how these fish respond to the hydraulic pressures found during turbine passage events. We exposed juvenile Chinook salmon to varied acclimation pressures and subsequent exposure pressures to mimic the hydraulic pressures of large Kaplan turbines. Additionally, we varied abiotic (total dissolved gas and rate of pressure change) and biotic factors (condition factor, fish length, and fish weight) that may contribute to the incidence of mortal injury associated with fish passage through hydropower turbines. We determined that the main factor associated with the mortal injury of juvenile Chinook salmon during simulated turbine passage was the ratio between the acclimation pressure and the lowest exposure pressure. Condition factor, total dissolved gas, and rate of pressure change were found to only slightly increase the predictive power of the equations relating the probability of mortal injury to the conditions of exposure or the characteristics of the test fish during simulated turbine passage. This research should assist engineers and fisheries managers in operating and improving hydroelectric facilities while minimizing mortality and injury to turbine-passed juvenile Chinook salmon. Using these data, models can be built that might determine how much mortal injury is present at different turbine operations as pressures change. Further, pressure data coupled with the mortal injury data should be useful to engineers and turbine manufacturers when designing new turbines, which could not only increase power generation and efficiency but also minimize barotrauma to the fish that pass through them. C1 [Brown, Richard S.; Carlson, Thomas J.; Gingerich, Andrew J.; Stephenson, John R.; Pflugrath, Brett D.; Welch, Abigail E.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Langeslay, Mike J.] USA, Corps Engineers, Portland, OR 97208 USA. [Ahmann, Martin L.; Johnson, Robert L.] USA, Corps Engineers, Walla Walla, WA 99362 USA. [Skalski, John R.; Seaburg, Adam G.; Townsend, Richard L.] Univ Washington, Sch Aquat & Fishery Sci, Seattle, WA 98101 USA. RP Brown, RS (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM rich.brown@pnl.gov OI Skalski, John/0000-0002-7070-2505 FU U.S. Army Corps of Engineers (USACE), Portland District; U.S. Department of Energy [DE-AC05-76RL01830] FX Funding for the research described in this report was provided by the U.S. Army Corps of Engineers (USACE), Portland District. The authors thank USACE staff including Blaine Ebberts, Dan Feil, Brad Eppard, and the USACE Turbine Survival Technical Team for their commitment, assistance, and oversight. This research required the assistance of many people. Ralph Elston and the histology staff are thanked for their laboratory support. Ben Tice of Tice Engineering and staff of Reimers Systems, especially Clayton Grable, are thanked for their contributions to the design and troubleshooting of the Mobile Aquatic Barotrauma Laboratory. The authors thank Scott Abernethy, Craig Allwardt, Chris Anderson, Carmina Arimescu, Evan Arntzen, Jim Boyd, Scott Carpenter, Jessica Carter, Kathleen Carter, Kate Deters, Gayle Dirkes, Joanne Duncan, Chris Eilers, Marybeth Gay, Greg Gaulke, David Geist, Allison Hedges, Jill Janak, Kasey Knox, Andy LeBarge, Meng Markillie, Garrett McKinny, Craig McKinstry, Julie Miller, Jennifer Monroe, Tirell Monter, Bob Mueller, Katie Murray, Katie Ovink, Jennifer Panther, Mary Ann Simmons, Marie-Helene Theriault, Jake Tucker, Cherilynn Tunnicliff, Ricardo Walker, Ian Welch, and Christa Woodley of the PNNL. We appreciate the editing assistance of Andrea Currie, PNNL. The PNNL animal facilities used in this research are certified by the Association for the Assessment and Accreditation of Laboratory Animal Care International; fish were handled in accordance with federal guidelines for the care and use of laboratory animals, and protocols for our study were approved by the Institutional Animal Care and Use Committee at Battelle, Pacific Northwest Division. The PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. NR 40 TC 17 Z9 17 U1 6 U2 29 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 0002-8487 J9 T AM FISH SOC JI Trans. Am. Fish. Soc. PD JAN PY 2012 VL 141 IS 1 BP 147 EP 157 DI 10.1080/00028487.2011.650274 PG 11 WC Fisheries SC Fisheries GA 903XC UT WOS:000301154500015 ER PT J AU Qin, HH Sun, ACT Liu, J Zheng, CM AF Qin, Huanhuan Sun, Amy Cha-tien Liu, Jie Zheng, Chunmiao TI System dynamics analysis of water supply and demand in the North China Plain SO WATER POLICY LA English DT Article DE North China Plain (NCP); System dynamics (SD); Water resource carrying capacity (WRCC); Water resource management AB Water resource carrying capacity (WRCC) is an important metric for regional sustainable development in China. It is defined as the difference between the total water supply and demand. The North China Plain (NCP) currently faces a serious water shortage if the WRCC is not managed at a sustainable level. This study focuses on applying system dynamics (SD) methodology to evaluate different water use scenarios and their associated WRCC for the NCP. System characteristics of local water resources and demand in the NCP are captured and simulated using VENSIM (R) software. A SD model of the WRCC is constructed which consists of five sub-systems: agricultural irrigation, population growth, urbanization level, water recycle and industrial output. The impact on the WRCC is tested through three growth scenarios: keeping the status quo, aggressive industrial growth and modest growth combined with wastewater recycle. Based on the simulation results, the WRCC that can most likely sustain economic growth without overly stressing the water supply is the one with modest growth combined with waste-water recycle. C1 [Qin, Huanhuan; Liu, Jie; Zheng, Chunmiao] Peking Univ, Coll Engn, Ctr Water Res, Beijing 100871, Peoples R China. [Sun, Amy Cha-tien] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Zheng, Chunmiao] Univ Alabama, Dept Geol Sci, Tuscaloosa, AL 35487 USA. RP Zheng, CM (reprint author), Peking Univ, Coll Engn, Ctr Water Res, Beijing 100871, Peoples R China. EM czheng@pku.edu.cn RI Zheng, Chunmiao/I-5257-2014; Liu, Jie/D-1123-2012 OI Zheng, Chunmiao/0000-0001-5839-1305; FU National Basic Research Program of China [2006CB403404]; National Natural Science Foundation of China [40911130505, 40802053] FX This work is supported by the National Basic Research Program of China (No. 2006CB403404) and the National Natural Science Foundation of China (No. 40911130505 and No. 40802053). NR 15 TC 10 Z9 12 U1 2 U2 71 PU IWA PUBLISHING PI LONDON PA ALLIANCE HOUSE, 12 CAXTON ST, LONDON SW1H0QS, ENGLAND SN 1366-7017 J9 WATER POLICY JI Water Policy PY 2012 VL 14 IS 2 BP 214 EP 231 DI 10.2166/wp.2011.106 PG 18 WC Water Resources SC Water Resources GA 916UH UT WOS:000302128200003 ER PT J AU Kusoglu, A Modestino, MA Hexemer, A Segalman, RA Weber, AZ AF Kusoglu, Ahmet Modestino, Miguel A. Hexemer, Alexander Segalman, Rachel A. Weber, Adam Z. TI Subsecond Morphological Changes in Nafion during Water Uptake Detected by Small-Angle X-ray Scattering SO ACS MACRO LETTERS LA English DT Article ID SCHROEDERS-PARADOX; VAPOR SORPTION; MEMBRANES AB The ability of the Nafion membrane to absorb water rapidly and create a network of hydrated interconnected water domains provides this material with an unmatched ability to conduct ions through a chemically and mechanically robust membrane. The morphology and composition of these hydrated membranes significantly affects their transport properties and performance. This work demonstrates that differences in interfacial interactions between the membranes exposed to vapor or liquid water can cause significant changes in kinetics of water uptake. In situ small-angle X-ray scattering (SAXS) experiments captured the rapid swelling of the membrane in liquid water with a nanostructure rearrangement on the order of seconds. For membranes in contact with water vapor, morphological changes are four orders-of-magnitude slower than in liquid water, suggesting that interfacial resistance limits the penetration of water into the membrane. Also, upon water absorption from liquid water, a structural rearrangement from a distribution of spherical and cylindrical domains to exclusively cylindrical like domains is suggested. These differences in water uptake kinetics and morphology provide a new perspective into Schroeder's paradox, which dictates a different water content for vapor- and liquid-equilibrated ionomers at unit activity. The findings of this work provide critical insights into the fast kinetics of water absorption of the Nafion membrane, which can aid in the design of energy conversion devices that operate under frequent changes in environmental conditions. C1 [Modestino, Miguel A.; Segalman, Rachel A.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Modestino, Miguel A.; Segalman, Rachel A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Kusoglu, Ahmet; Weber, Adam Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Hexemer, Alexander] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Segalman, RA (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. EM segalman@berkeley.edu; azweber@lbl.gov OI Weber, Adam/0000-0002-7749-1624; Kusoglu, Ahmet/0000-0002-2761-1050 FU Joint Center for Artificial Photosynthesis (JCAP); Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Fuel Cell Technologies FX We thank Steven A. Alvarez and Eric Schaible for helpful discussions and facilitating the use of equipment at ALS. Work by A.K. and A.Z.W. was funded by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Fuel Cell Technologies. Work by M.A.M. and R.A.S. was funded by the Joint Center for Artificial Photosynthesis (JCAP), which is supported by the Director, Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy. This work made use of facilities at the Advanced Light Source (ALS), supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (Contract No. DE-AC02-05CH11231). NR 20 TC 46 Z9 46 U1 2 U2 44 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-1653 J9 ACS MACRO LETT JI ACS Macro Lett. PD JAN PY 2012 VL 1 IS 1 BP 33 EP 36 DI 10.1021/mz200015c PG 4 WC Polymer Science SC Polymer Science GA 913YR UT WOS:000301913800009 ER PT J AU Hore, MJA Frischknecht, AL Composto, RJ AF Hore, Michael J. A. Frischknecht, Amalie L. Composto, Russell J. TI Nanorod Assemblies in Polymer Films and Their Dispersion-Dependent Optical Properties SO ACS MACRO LETTERS LA English DT Article ID HOMOPOLYMER; SCATTERING; BEHAVIOR; BRUSH; MELTS AB Optical absorption due to surface plasmon resonances in ensembles of gold nanorods (Au NRs) depends strongly on the nanorod separation and orientation Here, we study the dispersion of polystyrene-functionalized Au NRs in polystyrene (PS) thin films using UV-visible (UV-vis) spectroscopy and transmission electron microscopy (TEM) and find that Au NRs are dispersed for brush chain lengths that,exceed the PS matrix chain length and are aggregated otherwise. Monte Carlo simulations using parameters from classical density functional theory (DFT) calculations indicate that this behavior is due to substantial depletion-attraction forces for brush chain lengths that are much smaller than the PS matrix chain length. Both UV-vis measurements and discrete dipole approximation (DDA) calculations confirm that optical absorption is a facile method to determine nanorod morphology in nanocomposite films (i.e., aggregation or dispersion). Futhermore, a dispersion map is constructed showing the conditions required for nanorod dispersion and, correspondingly, the optical absorption properties of Au NR:PS nanocomposites. Using this information, optically active materials with tunable morphologies can be fabricated and routinely characterized using optical spectroscopic methods. C1 [Hore, Michael J. A.; Composto, Russell J.] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Hore, Michael J. A.; Composto, Russell J.] Univ Penn, Res Struct Matter Lab, Philadelphia, PA 19104 USA. [Frischknecht, Amalie L.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. RP Composto, RJ (reprint author), Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. EM composto@seas.upenn.edu RI Hore, Michael/F-7534-2012; Frischknecht, Amalie/N-1020-2014 OI Hore, Michael/0000-0003-2571-2111; Frischknecht, Amalie/0000-0003-2112-2587 FU National Science Foundation; Polymer [DMR09-07493]; MRSEC [DMR05-20020]; IGERT [DGE-0221664]; NSF/NSEC [DMR08-32802]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the National Science Foundation with primary support from the Polymer (DMR09-07493), MRSEC (DMR05-20020), and IGERT (DGE-0221664) Programs. Secondary support was provided by NSF/NSEC (DMR08-32802). 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 DE-AC04-94AL85000. NR 22 TC 44 Z9 45 U1 6 U2 79 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-1653 J9 ACS MACRO LETT JI ACS Macro Lett. PD JAN PY 2012 VL 1 IS 1 BP 115 EP 121 DI 10.1021/mz200031g PG 7 WC Polymer Science SC Polymer Science GA 913YR UT WOS:000301913800027 ER PT J AU Xu, L Kozlovskaya, V Kharlampieva, E Ankner, JF Sukhishvili, SA AF Xu, Li Kozlovskaya, Veronika Kharlampieva, Eugenia Ankner, John F. Sukhishvili, Svetlana A. TI Anisotropic Diffusion of Polyelectrolyte Chains within Multilayer Films SO ACS MACRO LETTERS LA English DT Article ID INTERDIFFUSION; SALT; MORPHOLOGY; DYNAMICS; MOBILITY AB We have found diffusion of polyelectrolyte chains within multilayer films to be highly anisotropic, with the preferential chain motion parallel to the substrate. The degree of anisotropy was quantified by a combination of fluorescence recovery after photobleaching and neutron reflectometry, probing chain diffusion in directions parallel and perpendicular to the substrate, respectively. Chain mobility was controlled by ionic strength of annealing solutions and steric hindrance to ionic pairing of interacting polyelectrolytes. C1 [Ankner, John F.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA. [Xu, Li; Sukhishvili, Svetlana A.] Stevens Inst Technol, Dept Chem Chem Biol & Biomed Engn, Hoboken, NJ 07030 USA. [Kozlovskaya, Veronika; Kharlampieva, Eugenia] Univ Alabama, Dept Chem, Birmingham, AL 35294 USA. RP Ankner, JF (reprint author), Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA. EM anknerjf@ornl.gov; ssukhish@stevens.edu RI Xu, Li/E-6260-2012; OI Ankner, John/0000-0002-6737-5718 FU National Science Foundation [DMR-0906474]; National Institute of Biomedical Imaging and Bioengineering [P30EB011319]; DOE [DE-AC05-00OR22725] FX We thank Thomas Cattabiani (Stevens Institute of Technology) for his useful discussions. This work was supported by the National Science Foundation under Award DMR-0906474 (S.S.) and by the National Institute of Biomedical Imaging and Bioengineering under Award P30EB011319 (E.K.). Neutron measurements were performed at the Spallation Neutron Source at the Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the DOE under Contract No. DE-AC05-00OR22725. NR 20 TC 11 Z9 11 U1 2 U2 27 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-1653 J9 ACS MACRO LETT JI ACS Macro Lett. PD JAN PY 2012 VL 1 IS 1 BP 127 EP 130 DI 10.1021/mz200075x PG 4 WC Polymer Science SC Polymer Science GA 913YR UT WOS:000301913800029 ER PT J AU Chen, YS Malkovskiy, A Wang, XQ Lebron-Colon, M Sokolov, AP Perry, K More, K Pang, Y AF Chen, Yusheng Malkovskiy, Andrey Wang, Xiao-Qian Lebron-Colon, Marisabel Sokolov, Alexei P. Perry, Kelly More, Karren Pang, Yi TI Selection of Single-Walled Carbon Nanotube with Narrow Diameter Distribution by Using a PPE-PPV Copolymer SO ACS MACRO LETTERS LA English DT Article ID SEPARATION; DISPERSION; POLYMERS; FUNCTIONALIZATION; RECOGNITION; TRANSISTORS; ENRICHMENT AB Electronic and mechanic properties Of single-walled carbon nanotubes (SWNTs) are uniquely dependent on the tube's chiralities and diameters. Isolation of different. type SWNTs remains one of the fundamental and challenging issues in nanotube science. Herein, we demonstrate that SWNTs can be effectively enriched to a narrow diameter range by sequential treatment of the HiPco sample with nitric acid and a pi-conjugated copolymer poly(phenyleneethynylene) (PPE)-co-poly(phenylenevinylene) (PPV). On the basis of Raman, fluorescence, and microscopic evidence, the nitric acid is found to selectively remove the SWNTsof small diameter. The polymer not only effectively dispersed carbon nanotubes but also exhibited a good selectivity toward a few SWNTs. The reported approach thus offers a new methodology to isolate SWNTs, which has the potential to operate in a relatively large scale. C1 [Chen, Yusheng; Pang, Yi] Univ Akron, Dept Chem, Akron, OH 44325 USA. [Malkovskiy, Andrey] Univ Akron, Dept Polymer Sci, Akron, OH 44325 USA. [Wang, Xiao-Qian] Clark Atlanta Univ, Dept Phys, Dept Chem, Atlanta, GA 30314 USA. [Wang, Xiao-Qian] Clark Atlanta Univ, Ctr Funct Nanoscale Mat, Atlanta, GA 30314 USA. [Lebron-Colon, Marisabel] NASA Glenn Res Ctr, Struct & Mat Div, Cleveland, OH 44135 USA. [Sokolov, Alexei P.; Perry, Kelly; More, Karren] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Pang, Y (reprint author), Univ Akron, Dept Chem, Akron, OH 44325 USA. EM yp5@uakron.edu RI More, Karren/A-8097-2016 OI More, Karren/0000-0001-5223-9097 FU AFOSR [FA9550-10-1-0254]; Materials Science and Engineering Division; Office of Basic Energy Sciences, U.S. Department of Energy FX This work was supported by AFOSR (Grant FA9550-10-1-0254). APS acknowledges partial support from the Materials Science and Engineering Division and the SHaRE user Facility, which are sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. NR 37 TC 23 Z9 24 U1 3 U2 25 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-1653 J9 ACS MACRO LETT JI ACS Macro Lett. PD JAN PY 2012 VL 1 IS 1 BP 246 EP 251 DI 10.1021/mz2001093 PG 6 WC Polymer Science SC Polymer Science GA 913YR UT WOS:000301913800055 ER PT J AU Udayabhaskararao, T Sun, Y Goswami, N Pal, SK Balasubramanian, K Pradeep, T AF Udayabhaskararao, Thumu Sun, Yan Goswami, Nirmal Pal, Samir K. Balasubramanian, K. Pradeep, Thalappil TI Ag7Au6: A 13-Atom Alloy Quantum Cluster SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE alloy clusters; ESI-MS; luminescence; quantum clusters; silver ID MONOLAYER-PROTECTED CLUSTERS; GOLD CLUSTERS; SILVER NANOCLUSTERS; AG-8 CLUSTERS; NANOPARTICLES; EXCHANGE; LUMINESCENCE; REACTIVITY; LIGANDS C1 [Udayabhaskararao, Thumu; Pradeep, Thalappil] Indian Inst Technol, Dept Chem, DST Unit Nanosci DST UNS, Madras 600036, Tamil Nadu, India. [Sun, Yan; Balasubramanian, K.] Calif State Univ Hayward, Coll Sci, Hayward, CA 94542 USA. [Goswami, Nirmal; Pal, Samir K.] SN Bose Natl Ctr Basic Sci, Dept Chem Biol & Macromol Sci, Kolkata 700098, India. [Balasubramanian, K.] Lawrence Livermore Natl Lab, Chem & Mat Sci Directorate, Livermore, CA 94550 USA. [Balasubramanian, K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Pradeep, T (reprint author), Indian Inst Technol, Dept Chem, DST Unit Nanosci DST UNS, Madras 600036, Tamil Nadu, India. EM pradeep@iitm.ac RI Thumu, Udayabhaskararao/E-3221-2013 OI Thumu, Udayabhaskararao/0000-0003-3780-3096 FU Department of Science and Technology, Government of India; U.S. Department of Energy [DE-FG02-05ER15657]; Department of Homeland Security FX We thank the Department of Science and Technology, Government of India for constantly supporting our research program on nanomaterials. This research was supported in part by the U.S. Department of Energy under grant number DE-FG02-05ER15657 and in part by the Department of Homeland Security's collaborative academic research program. The work at LLNL was performed under the auspices of the U.S. Department of Energy. The authors would like to acknowledge computational support on Lawrence Berkeley Lab's National Energy Research Supercomputers (NERSC). NR 55 TC 106 Z9 106 U1 12 U2 83 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 9 BP 2155 EP 2159 DI 10.1002/anie.201107696 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA 897WS UT WOS:000300691900027 PM 22266783 ER PT J AU Zeng, J Zhu, C Tao, J Jin, MS Zhang, H Li, ZY Zhu, YM Xia, YN AF Zeng, Jie Zhu, Cun Tao, Jing Jin, Mingshang Zhang, Hui Li, Zhi-Yuan Zhu, Yimei Xia, Younan TI Controlling the Nucleation and Growth of Silver on Palladium Nanocubes by Manipulating the Reaction Kinetics SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE nanocrystals; palladium; seed-mediated growth; silver; surface plasmon resonance ID OXYGEN REDUCTION ACTIVITY; OPTICAL-PROPERTIES; CORE-SHELL; METAL NANOCRYSTALS; SEEDED GROWTH; FORMIC-ACID; NANOPARTICLES; GOLD; PD; SHAPE C1 [Zeng, Jie; Zhu, Cun; Jin, Mingshang; Zhang, Hui; Xia, Younan] Washington Univ, Dept Biomed Engn, St Louis, MO 63130 USA. [Tao, Jing; Zhu, Yimei] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Li, Zhi-Yuan] Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China. RP Xia, YN (reprint author), Washington Univ, Dept Biomed Engn, St Louis, MO 63130 USA. EM xia@biomed.wustl.edu RI Zeng, Jie/H-1327-2011; Jin, Mingshang/F-4317-2011; Xia, Younan/E-8499-2011 OI Zeng, Jie/0000-0002-8812-0298; Jin, Mingshang/0000-0001-9708-1959; FU NSF (DMR) [0804088, 1104616]; Washington University in St. Louis; World Class University (WCU) through the National Research Foundation of Korea; Ministry of Education, Science and Technology [R32-20031]; NSF [ECS-0335765]; U.S. Department of Energy, Basic Energy Sciences, by the Materials Sciences and Engineering Division [DE-AC02-98CH10886] FX This work was supported in part by grants from the NSF (DMR, 0804088 and 1104616) and startup funds from Washington University in St. Louis. Y.X. was also partially supported by the World Class University (WCU) program through the National Research Foundation of Korea funded by the Ministry of Education, Science and Technology (R32-20031). Part of the research was performed at the Nano Research Facility (NRF), a member of the National Nanotechnology Infrastructure Network (NNIN), which is funded by the NSF under award no. ECS-0335765. The work at BNL was supported by the U.S. Department of Energy, Basic Energy Sciences, by the Materials Sciences and Engineering Division under Contract No. DE-AC02-98CH10886 and through the use of CFN. NR 54 TC 114 Z9 115 U1 22 U2 193 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 10 BP 2354 EP 2358 DI 10.1002/anie.201107061 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA 901AS UT WOS:000300934700008 PM 22105984 ER PT J AU Jain, PK Beberwyck, BJ Fong, LK Polking, MJ Alivisatos, AP AF Jain, Prashant K. Beberwyck, Brandon J. Fong, Lam-Kiu Polking, Mark J. Alivisatos, A. Paul TI Highly Luminescent Nanocrystals From Removal of Impurity Atoms Residual From Ion-Exchange Synthesis SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE copper; impurity removal; ion exchange; luminescence; nanoparticles ID RAY-ABSORPTION-SPECTROSCOPY; ALLOYED QUANTUM DOTS; CATION-EXCHANGE; SEMICONDUCTOR NANOCRYSTALS; OPTOELECTRONIC PROPERTIES; TERTIARY PHOSPHINE; SINGLE CRYSTALS; CADMIUM-SULFIDE; SEEDED GROWTH; NANORODS C1 [Jain, Prashant K.; Beberwyck, Brandon J.; Fong, Lam-Kiu; Polking, Mark J.; Alivisatos, A. Paul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Jain, Prashant K.; Fong, Lam-Kiu; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Jain, Prashant K.] Univ Calif Berkeley, Miller Inst Basic Res Sci, Berkeley, CA 94720 USA. [Beberwyck, Brandon J.; Polking, Mark J.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Alivisatos, AP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM apalivisatos@lbl.gov RI Jain, Prashant/A-4779-2009; Alivisatos , Paul /N-8863-2015 OI Jain, Prashant/0000-0002-7306-3972; Alivisatos , Paul /0000-0001-6895-9048 FU Office of Science, Office of Basic Energy Sciences, of the United States Department of Energy [KC3105, DE-AC02-05CH11231]; UC Berkeley; Department of Energy Office of Science (DOE SCGF) [DE-AC05-06OR23100]; National Science Graduate Research Fellowship; National Science Foundation FX This work was supported by the physical chemistry of semiconductor nanocrystals program, KC3105 of the Director, Office of Science, Office of Basic Energy Sciences, of the United States Department of Energy under grant number DE-AC02-05CH11231. Work on cation exchange and defect purification by P.K.J. was supported by a Miller Fellowship from UC Berkeley. Work on defect purification by B.J.B. was supported by a fellowship from 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 grant number DE-AC05-06OR23100. M.J.P. was supported by a National Science Graduate Research Fellowship and by a National Science Foundation Integrative Graduate Education and Research Traineeship Fellowship. NR 36 TC 30 Z9 30 U1 4 U2 83 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 10 BP 2387 EP 2390 DI 10.1002/anie.201107452 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 901AS UT WOS:000300934700016 PM 22278816 ER PT J AU Feng, XJ Zhu, K Frank, AJ Grimes, CA Mallouk, TE AF Feng, Xinjian Zhu, Kai Frank, Arthur J. Grimes, Craig A. Mallouk, Thomas E. TI Rapid Charge Transport in Dye-Sensitized Solar Cells Made from Vertically Aligned Single-Crystal Rutile TiO2 Nanowires SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE diffusion coefficients; metal oxides; nanoparticles; nanowires; solar cells ID NANOTUBES; RECOMBINATION; ARRAYS; ELECTRODES; EFFICIENCY; TITANIUM; FILMS C1 [Feng, Xinjian; Grimes, Craig A.; Mallouk, Thomas E.] Penn State Univ, Dept Chem, Mat Res Inst, University Pk, PA 16802 USA. [Zhu, Kai; Frank, Arthur J.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Mallouk, TE (reprint author), Penn State Univ, Dept Chem, Mat Res Inst, University Pk, PA 16802 USA. EM tem5@psu.edu RI Mallouk, Thomas/K-7391-2012; Wei, Zhanhua/D-7544-2013 OI Mallouk, Thomas/0000-0003-4599-4208; Wei, Zhanhua/0000-0003-2687-0293 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001087]; U.S. Department of Energy [DEAC36-08GO28308]; National Science Foundation [ECS-0335765] FX Work at Penn State was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under grant number DE-SC0001087. Work at NREL was supported by the U.S. Department of Energy, under grant number DEAC36-08GO28308. The Penn State Nanofabrication facility is supported by the National Science Foundation under grant number ECS-0335765. We would like to thank Dr. Bangzhi Liu at the Penn State Nanofabrication facility for his help with FE-SEM, TEM, and HR-TEM analyses. NR 27 TC 131 Z9 135 U1 13 U2 173 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 11 BP 2727 EP 2730 DI 10.1002/anie.201108076 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 904DL UT WOS:000301173800036 PM 22302578 ER PT J AU van der Vliet, DF Wang, C Li, DG Paulikas, AP Greeley, J Rankin, RB Strmcnik, D Tripkovic, D Markovic, NM Stamenkovic, VR AF van der Vliet, Dennis F. Wang, Chao Li, Dongguo Paulikas, Arvydas P. Greeley, Jeffrey Rankin, Rees B. Strmcnik, Dusan Tripkovic, Dusan Markovic, Nenad M. Stamenkovic, Vojislav R. TI Unique Electrochemical Adsorption Properties of Pt-Skin Surfaces SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE adsorption; alloys; electrochemistry; nanoparticles; platinum ID CARBON-MONOXIDE ADSORPTION; OXYGEN-REDUCTION; SEGREGATION; PT(111); ALLOYS; NANOPARTICLES; PT3NI(111); NANOSCALE; STABILITY; CATALYSTS C1 [van der Vliet, Dennis F.; Wang, Chao; Li, Dongguo; Paulikas, Arvydas P.; Strmcnik, Dusan; Tripkovic, Dusan; Markovic, Nenad M.; Stamenkovic, Vojislav R.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Li, Dongguo] Brown Univ, Providence, RI 02912 USA. [Greeley, Jeffrey; Rankin, Rees B.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Stamenkovic, VR (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM vrstamenkovic@anl.gov RI Wang, Chao/F-4558-2012; Li, Dongguo/O-6253-2016 OI Wang, Chao/0000-0001-7398-2090; Li, Dongguo/0000-0001-7578-7811 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. NR 27 TC 83 Z9 83 U1 10 U2 152 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 13 BP 3139 EP 3142 DI 10.1002/anie.201107668 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 912IX UT WOS:000301792000011 PM 22351117 ER PT J AU Smith, SE Yang, JY DuBois, DL Bullock, RM AF Smith, Stuart E. Yang, Jenny Y. DuBois, Daniel L. Bullock, R. Morris TI Reversible Electrocatalytic Production and Oxidation of Hydrogen at Low Overpotentials by a Functional Hydrogenase Mimic SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE catalysis; electrochemistry; homogeneous catalysis; hydrogen; hydrogenase enzymes ID IRON-ONLY HYDROGENASE; H-2 PRODUCTION; MOLECULAR ELECTROCATALYSTS; PENDANT BASES; ACTIVE-SITES; COMPLEXES; ENZYMES; CATALYSTS; ACETONITRILE; REACTIVITY C1 CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA. [Smith, Stuart E.; Yang, Jenny Y.; DuBois, Daniel L.; Bullock, R. Morris] Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Richland, WA 99352 USA. RP Yang, JY (reprint author), CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA. EM jyy@caltech.edu; morris.bullock@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 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. NR 40 TC 65 Z9 65 U1 1 U2 74 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 13 BP 3152 EP 3155 DI 10.1002/anie.201108461 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 912IX UT WOS:000301792000014 PM 22334352 ER PT J AU Zadrozny, JM Liu, JJ Piro, NA Chang, CJ Hill, S Long, JR AF Zadrozny, Joseph M. Liu, Junjie Piro, Nicholas A. Chang, Christopher J. Hill, Stephen Long, Jeffrey R. TI Slow magnetic relaxation in a pseudotetrahedral cobalt(II) complex with easy-plane anisotropy SO CHEMICAL COMMUNICATIONS LA English DT Article ID SINGLE-MOLECULE MAGNET; HIGH-SPIN IRON(II); ELECTRON-PARAMAGNETIC-RESONANCE; ORBITAL ANGULAR-MOMENTUM; JAHN-TELLER DISTORTION; FE-II COMPLEXES; MOSSBAUER; BEHAVIOR; ABSENCE; FAMILY AB A pseudotetrahedral cobalt(II) complex with a positive axial zero-field splitting parameter of D = 12.7 cm(-1), as determined by high-field EPR spectroscopy, is shown to exhibit slow magnetic relaxation under an applied dc field. C1 [Zadrozny, Joseph M.; Piro, Nicholas A.; Chang, Christopher J.; Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Liu, Junjie; Hill, Stephen] Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Liu, Junjie] Univ Florida, Dept Phys, Gainesville, FL 32611 USA. [Chang, Christopher J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Chang, CJ (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM chrischang@berkeley.edu; shill@magnet.fsu.edu; jrlong@berkeley.edu RI Liu, Junjie/B-1643-2013; Hill, Stephen/J-5383-2014; Zadrozny, Joseph/D-8206-2015; Zadrozny, Joseph/A-1429-2017 OI Hill, Stephen/0000-0001-6742-3620; Zadrozny, Joseph/0000-0002-1309-6545; Zadrozny, Joseph/0000-0002-1309-6545 FU DoE/LBNL [403801]; NSF [CHE-1111900, DMR-0804408, DMR-0654118]; State of Florida; Tyco Electronics; Miller Institute for Basic Research FX This work was supported by DoE/LBNL grant 403801 (synthesis) and NSF grants CHE-1111900 (magnetism) and DMR-0804408 (EPR). A portion of the work was performed at the National High Magnetic Field Laboratory which is supported by the NSF (DMR-0654118) and the State of Florida. We thank Tyco Electronics (J.M.Z.) and the Miller Institute for Basic Research (N.A.P.) for fellowship support. C.J.C. is an Investigator with the Howard Hughes Medical Institute. NR 29 TC 135 Z9 135 U1 4 U2 81 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 33 BP 3927 EP 3929 DI 10.1039/c2cc16430b PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 914NV UT WOS:000301958500002 PM 22222273 ER PT S AU Cai, F Kerfeld, CA Sandh, G AF Cai, Fei Kerfeld, Cheryl A. Sandh, Gustaf BE Burnap, RL Vermaas, WFJ TI Bioinformatic Identification and Structural Characterization of a New Carboxysome Shell Protein SO FUNCTIONAL GENOMICS AND EVOLUTION OF PHOTOSYNTHETIC SYSTEMS SE Advances in Photosynthesis and Respiration LA English DT Article; Book Chapter ID SYNECHOCYSTIS SP PCC-6803; INORGANIC CARBON LIMITATION; GENE-EXPRESSION; CYANOBACTERIA; ORGANELLES; VISUALIZATION; MECHANISMS; PREDICTION; HOMOLOGS; GENOMICS AB Bacterial Microcompartments (BMCs) are organelles composed of a polyhedral protein shell that encapsulates metabolically related enzymes. The best characterized BMC, the carboxysome, which functions to enhance CO2 fixation by D-ribulose 1,5-bisphosphate carboxylase/oxygenase (RubisCO), is found in all cyanobacteria. It is an essential part of the cyanobacterial CO2 concentrating mechanism. The shell of BMCs is composed of small (similar to 100 amino acids) proteins with a conserved primary structure known as the BMC domain. Proteins that contain BMC domains were shown to form hexamers that assemble in layers to form the facets of BMC shells. Previous structural models of the carboxysome shell were built from proteins which contain a single BMC domain. Recently, a new carboxysome shell protein was detected bioinformatically in Prochlorococcus and Synechococcus species. The crystal structure of this protein, CsoS1D, unexpectedly was the first tandem BMC domain protein structurally characterized. These data, together with transcriptomic evidence suggested that CsoS1D is a novel alpha-carboxysome shell protein with functionally important features. Here we used bioinformatic and comparative structural modeling to show that a hypothetical protein found in all beta cyanobacterial genomes is the ortholog of CsoS1D. We also discuss observations of other tandem BMC domain proteins, and we propose the hypothesis that the carboxysome shell may be a dynamic structure that responds to the environmental conditions within the cell. C1 [Cai, Fei; Kerfeld, Cheryl A.; Sandh, Gustaf] US DOE, Joint Genome Inst, Walnut Creek, CA 94598 USA. [Cai, Fei; Kerfeld, Cheryl A.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. RP Kerfeld, CA (reprint author), US DOE, Joint Genome Inst, Walnut Creek, CA 94598 USA. EM ckerfeld@lbl.gov NR 40 TC 5 Z9 5 U1 0 U2 3 PU SPRINGER PI DORDRECHT PA PO BOX 17, 3300 AA DORDRECHT, NETHERLANDS SN 1572-0233 BN 978-94-007-1533-2 J9 ADV PHOTOSYNTH RESP JI Adv. Photo. Respirat. PY 2012 VL 33 BP 345 EP 356 DI 10.1007/978-94-007-1533-2_14 D2 10.1007/978-94-007-1533-2 PG 12 WC Biochemistry & Molecular Biology; Plant Sciences; Evolutionary Biology SC Biochemistry & Molecular Biology; Plant Sciences; Evolutionary Biology GA BZJ11 UT WOS:000301750900014 ER PT J AU Copley, SD Rokicki, J Turner, P Daligault, H Nolan, M Land, M AF Copley, Shelley D. Rokicki, Joseph Turner, Pernilla Daligault, Hajnalka Nolan, Matt Land, Miriam TI The Whole Genome Sequence of Sphingobium chlorophenolicum L-1: Insights into the Evolution of the Pentachlorophenol Degradation Pathway SO GENOME BIOLOGY AND EVOLUTION LA English DT Article DE horizontal gene transfer; biodegradation; enzyme evolution; pentachlorophenol hydroxylase; tetrachlorohydroquinone dehalogenase; tetrachlorobenzoquinone reductase ID GLUTATHIONE-S-TRANSFERASE; GAMMA-HEXACHLOROCYCLOHEXANE; TETRACHLOROHYDROQUINONE DEHALOGENASE; RHODOCOCCUS-CHLOROPHENOLICUS; SPHINGOMONAS-PAUCIMOBILIS; CATECHOL 2,3-DIOXYGENASE; REDUCTIVE DEHALOGENASE; DEGRADING BACTERIUM; MOLECULAR-BASIS; PSEUDOMONAS SP AB Sphingobium chlorophenolicum Strain L-1 can mineralize the toxic pesticide pentachlorophenol (PCP). We have sequenced the genome of S. chlorophenolicum Strain L-1. The genome consists of a primary chromosome that encodes most of the genes for core processes, a secondary chromosome that encodes primarily genes that appear to be involved in environmental adaptation, and a small plasmid. The genes responsible for degradation of PCP are found on chromosome 2. We have compared the genomes of S. chlorophenolicum Strain L-1 and Sphingobium japonicum, a closely related Sphingomonad that degrades lindane. Our analysis suggests that the genes encoding the first three enzymes in the PCP degradation pathway were acquired via two different horizontal gene transfer events, and the genes encoding the final two enzymes in the pathway were acquired from the most recent common ancestor of these two bacteria. C1 [Copley, Shelley D.; Rokicki, Joseph] Univ Colorado, Dept Mol Cellular & Dev Biol, Boulder, CO 80309 USA. [Turner, Pernilla] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder GeoSynFuels LLC, Golden, CO USA. [Daligault, Hajnalka] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA. [Nolan, Matt] Joint Genome Inst, Walnut Creek, CA USA. [Land, Miriam] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Copley, SD (reprint author), Univ Colorado, Dept Mol Cellular & Dev Biol, Boulder, CO 80309 USA. EM shelley.copley@colorado.edu RI Land, Miriam/A-6200-2011 OI Land, Miriam/0000-0001-7102-0031 FU National Institutes of Health [GM078554]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Prof. Robin Dowell-Dean and Drs Johannes Rudolph and Itamar Yadid for helpful discussions. The contributions of the following toward sequencing, assembling, and annotating the genome are gratefully acknowledged: David Bruce, Chris Detter, Roxanne Tapia, Shunsheng Tan, and Lynne Goodwin (Los Alamos National Laboratory) and James Han, Tanja Woyke, Sam Pitluck, and Len Pennacchio (Joint Genome Institute, Walnut Creek). This work was supported by the National Institutes of Health (GM078554 to S.C.) 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. The authors declare that they have no competing interests. NR 66 TC 23 Z9 23 U1 1 U2 31 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1759-6653 J9 GENOME BIOL EVOL JI Genome Biol. Evol. PY 2012 VL 4 IS 2 BP 184 EP 198 DI 10.1093/gbe/evr137 PG 15 WC Evolutionary Biology; Genetics & Heredity SC Evolutionary Biology; Genetics & Heredity GA 914VJ UT WOS:000301980600009 PM 22179583 ER PT J AU Bissell, MJ Ghajar, CM Lee, LP AF Bissell, Mina J. Ghajar, Cyrus M. Lee, Luke P. TI From single cells to biology SO INTEGRATIVE BIOLOGY LA English DT Editorial Material ID EXPRESSION; GROWTH; CANCER C1 [Bissell, Mina J.; Ghajar, Cyrus M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Lee, Luke P.] Univ Calif Berkeley, Dept Bioengn, Berkeley Sensor & Actuator Ctr, Berkeley, CA 94720 USA. RP Bissell, MJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. FU NCI NIH HHS [R37 CA064786] NR 6 TC 2 Z9 2 U1 1 U2 11 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1757-9694 J9 INTEGR BIOL-UK JI Integr. Biol. PY 2012 VL 4 IS 4 BP 357 EP 359 DI 10.1039/c2ib90010f PG 3 WC Cell Biology SC Cell Biology GA 915IG UT WOS:000302017100001 PM 22436976 ER PT J AU Yin, L Shaw, SL Wang, DL Carr, EA Berry, MW Gross, LJ Comiskey, EJ AF Yin, Ling Shaw, Shih-Lung Wang, Dali Carr, Eric A. Berry, Michael W. Gross, Louis J. Comiskey, E. Jane TI A framework of integrating GIS and parallel computing for spatial control problems - a case study of wildfire control SO INTERNATIONAL JOURNAL OF GEOGRAPHICAL INFORMATION SCIENCE LA English DT Article DE spatial control; GIS; parallel computing; wildfire control ID DOMAIN DECOMPOSITION; CELLULAR-AUTOMATA; URBAN-GROWTH; FIRE; OPTIMIZATION; ALGORITHMS; SCIENCE; SPREAD; MODEL; TOOL AB Complex spatial control problems can be computationally intensive. Timely response in urgent spatial control situations such as wildfire control poses great challenges for the efficient solving of spatial control problems. Web-based and service-oriented architectures of integrating geographic information system (GIS) clients and parallel computing resources have been suggested as an effective paradigm to solve computationally intensive spatial problems. Such real-time coupling framework is highly dependent upon interactivity and on-demand availability of dedicated parallel computing resources appropriate for the problem. We present an approach to enhancing the efficiency of solving spatial control problems while offering another coupling framework of integrating computing resources from desktop GIS and parallel computing environments to alleviate such dependency. Specifically, a model knowledge database is developed to bridge the gap between desktop GIS models and parallel computing resources. Desktop GIS models can iteratively improve themselves by steering rules retrieved from the model knowledge database. To examine its effectiveness, we applied the framework to a wildfire control case. Simulation results show dramatic reduction in computation time of the improved desktop GIS model, and indicate that desktop GIS models enhanced by model knowledge databases can be useful in providing timely assistance on computationally intensive spatial control problems. C1 [Yin, Ling; Shaw, Shih-Lung] Univ Tennessee, Dept Geog, Knoxville, TN 37996 USA. [Yin, Ling] Chinese Acad Sci, Shenzhen Inst Adv Technol, Shenzhen, Guangdong, Peoples R China. [Shaw, Shih-Lung] Wuhan Univ, State Key Lab Informat Engn Surveying Mapping & R, Wuhan 430072, Hubei, Peoples R China. [Wang, Dali] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Carr, Eric A.; Comiskey, E. Jane] Univ Tennessee, Natl Inst Math & Biol Synth, Knoxville, TN 37996 USA. [Berry, Michael W.] Univ Tennessee, Min H Kao Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. [Gross, Louis J.] Univ Tennessee, Dept Ecol & Evolutionary Biol, Knoxville, TN 37996 USA. RP Shaw, SL (reprint author), Univ Tennessee, Dept Geog, Knoxville, TN 37996 USA. EM sshaw@utk.edu OI Berry, Michael/0000-0002-9191-9148 FU U.S. National Science Foundation [IIS-0427471] FX This study is funded by U.S. National Science Foundation Grant #IIS-0427471. The authors thank Rob Fletcher and Jamie Harrison for their help on data processing. We also would like to acknowledge Terry Copeland for his assistance with manuscript editing. NR 45 TC 7 Z9 8 U1 2 U2 36 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1365-8816 J9 INT J GEOGR INF SCI JI Int. J. Geogr. Inf. Sci. PY 2012 VL 26 IS 4 BP 621 EP 641 DI 10.1080/13658816.2011.609487 PG 21 WC Computer Science, Information Systems; Geography; Geography, Physical; Information Science & Library Science SC Computer Science; Geography; Physical Geography; Information Science & Library Science GA 914UX UT WOS:000301979200003 ER PT J AU Boyle, TJ Steele, LAM Yonemoto, DT AF Boyle, Timothy J. Steele, Leigh Anna M. Yonemoto, Daniel T. TI Synthesis and characterization of 4,4 '-methylenebis (2,6-di-tert-butylphenol) derivatives of a series of metal alkoxides and alkyls SO JOURNAL OF COORDINATION CHEMISTRY LA English DT Article DE Metal alkoxides; Bidentate phenoxides; Group 4; Aluminum; Zinc; Magnesium ID X-RAY STRUCTURES; OXIDE THIN-FILMS; TITANIUM(IV) NEOPENTOXIDES; GROUP-IV; PRECURSORS; NANOPARTICLES; FAMILY; ARYLOXIDES; MORPHOLOGY; COMPLEXES AB Investigation of the coordination behavior of 4,4'-methylenebis(2,6-di-tert-butylphenol) (or H-2-4DBP) with a series of metal alkoxides led to isolation of [(OR)(3)M](2)(mu-4DBP), where M/OR Ti/OBut (2), Ti/ONep (3), Zr/OBut (4), Hf/OBut (5), and [(py)(OR)(3)M](2)(mu-4DBP)center dot py (5a), where py = pyridine and ONep = OCH2C(CH3)(3). Metal alkyl derivatives of 4DBP were also studied and found to form similar di-substituted species: [(py)(2)(Et)Zn](2)(mu-4DBP)center dot py (6), [(THF)(3)(Br)Mg](2)(mu-4DBP) (7), [(THF)(2)(Br) Mg](mu-4DBP)[Mg(Br)(THF)(3)]center dot(THF, tol) (7a), and [(py)(R)(2)Al](2)(mu-4DBP), where R = CH3 (8), Et (9), CH2CH(CH3)(2) (10); tol = toluene and THF tetrahydrofuran. All structures demonstrate the bridging nature of 4DBP and the ability to bind a variety of metal centers. Solution state NMR indicates that the structures of 2-10 are retained in solution. Thermal analyses indicate that 4DBP is preferentially lost during heating. C1 [Boyle, Timothy J.; Steele, Leigh Anna M.; Yonemoto, Daniel T.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. RP Boyle, TJ (reprint author), Sandia Natl Labs, Adv Mat Lab, 1001 Univ Blvd SE, Albuquerque, NM 87106 USA. EM tjboyle@Sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; National Science Foundation CRIF : MU [CHE04-43580]; National Institute for NanoEngineering (NINE); Laboratory Directed Research and Development (LDRD) FX The authors thank Mr B. Simmon (Sandia) for PXRD analyses, use of the Bruker X-ray diffractometer [National Science Foundation CRIF : MU award to the University of New Mexico (CHE04-43580)], the National Institute for NanoEngineering (NINE) program, and the Laboratory Directed Research and Development (LDRD) program for supporting this 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 U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 36 TC 5 Z9 5 U1 0 U2 11 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0095-8972 J9 J COORD CHEM JI J. Coord. Chem. PY 2012 VL 65 IS 3 BP 487 EP 505 DI 10.1080/00958972.2012.654785 PG 19 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 915NX UT WOS:000302035700011 ER PT J AU Lumetta, GJ Levitskaia, TG Latesky, SL Henderson, RV Edwards, EA Braley, JC Sinkov, SI AF Lumetta, Gregg J. Levitskaia, Tatiana G. Latesky, Stan L. Henderson, Renesha V. Edwards, Emilio A. Braley, Jenifer C. Sinkov, Sergey I. TI Lipophilic ternary complexes in liquid-liquid extraction of trivalent lanthanides SO JOURNAL OF COORDINATION CHEMISTRY LA English DT Article DE Lanthanide separation; Actinide separation; Lanthanide/actinide separation; CMPO; HDEHP ID SOLVENT-EXTRACTION; TALSPEAK PROCESS; NITRIC-ACID; ACTINIDES; THERMODYNAMICS; SPECTROSCOPY; EQUILIBRIA; SYNERGISM; ELEMENTS; SYSTEMS AB The formation of ternary complexes between lanthanide ions [Nd(III) or Eu(III)], octyl(phenyl)-N, N-diisobutyl-carbamoylmethylphosphine oxide (CMPO), and bis-(2-ethylhexyl)phosphoric acid (HDEHP) was probed by liquid-liquid extraction and spectroscopic techniques. Equilibrium modeling of data for the extraction of Nd(III) or Eu(III) from lactic acid media into n-dodecane solutions of CMPO and HDEHP indicates the predominant extracted species are of the type [Ln(AHA)(2)(A)] and [Ln(CMPO)(AHA)(2)(A)], where Ln = Nd or Eu and A represents the DEHP- anion. FTIR (for both Eu and Nd) and visible spectrophotometry (in the case of Nd) indicate the formation of the [Ln(CMPO)(A)(3)] complexes when CMPO is added to n-dodecane solutions of the LnA(3) compounds. Both techniques indicate a stronger propensity of CMPO to complex Nd(III) versus Eu(III). C1 [Lumetta, Gregg J.; Levitskaia, Tatiana G.; Braley, Jenifer C.; Sinkov, Sergey I.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Latesky, Stan L.; Henderson, Renesha V.; Edwards, Emilio A.] Univ Virgin Isl, Coll Sci & Math, St Thomas, VI 00802 USA. RP Lumetta, GJ (reprint author), Pacific NW Natl Lab, POB 999,MSIN P7-25, Richland, WA 99352 USA. EM gregg.lumetta@pnnl.gov FU US Department of Energy, Office of Nuclear Energy; US Department of Energy [DE-AC05-76RL01830] FX This work was funded by the US Department of Energy, Office of Nuclear Energy, through the Fuel Cycle Research and Development Program. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC05-76RL01830. NR 34 TC 8 Z9 8 U1 2 U2 21 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0095-8972 J9 J COORD CHEM JI J. Coord. Chem. PY 2012 VL 65 IS 5 BP 741 EP 753 DI 10.1080/00958972.2012.660626 PG 13 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 915UP UT WOS:000302053200001 ER PT J AU Xin, X Zhou, XF Wang, F Yao, XY Xu, XX Zhu, YM Liu, ZP AF Xin, Xing Zhou, Xufeng Wang, Feng Yao, Xiayin Xu, Xiaoxiong Zhu, Yimei Liu, Zhaoping TI A 3D porous architecture of Si/graphene nanocomposite as high-performance anode materials for Li-ion batteries SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID GRAPHENE SHEETS; NEGATIVE ELECTRODES; NANO-SILICON; THIN-FILMS; LITHIUM; CARBON; STORAGE; NANOPARTICLES; REDUCTION; COMPOSITE AB A 3D porous architecture of Si/graphene nanocomposite has been rationally designed and constructed through a series of controlled chemical processes. In contrast to random mixture of Si nanoparticles and graphene nanosheets, the porous nanoarchitectured composite has superior electrochemical stability because the Si nanoparticles are firmly riveted on the graphene nanosheets through a thin SiOx layer. The 3D graphene network enhances electrical conductivity, and improves rate performance, demonstrating a superior rate capability over the 2D nanostructure. This 3D porous architecture can deliver a reversible capacity of similar to 900 mA h g(-1) with very little fading when the charge rates change from 100 mA g(-1) to 1 A g(-1). Furthermore, the 3D nanoarchitechture of Si/graphene can be cycled at extremely high Li+ extraction rates, such as 5 A g(-1) and 10 A g(-1), for over than 100 times. Both the highly conductive graphene network and porous architecture are considered to contribute to the remarkable rate capability and cycling stability, thereby pointing to a new synthesis route to improving the electrochemical performances of the Si-based anode materials for advanced Li-ion batteries. C1 [Wang, Feng; Zhu, Yimei] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Xin, Xing; Zhou, Xufeng; Yao, Xiayin; Xu, Xiaoxiong; Liu, Zhaoping] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China. RP Zhu, YM (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. EM zhu@bnl.gov; liuzp@nimte.ac.cn RI XU, Xiaoxiong/C-9914-2009; Yao, Xiayin/P-3690-2014; Wang, Feng/C-1443-2016; OI Wang, Feng/0000-0003-4068-9212; , Xing/0000-0002-4313-3431 FU Chinese Academy of Sciences (Ningbo Municipality) [2009B21005]; Zhejiang Provincial Natural Science Foundation of China [R4100194, Y4100499]; US DOE/BES [DE-AC02-98CH10886] FX We are grateful for financial support from Chinese Academy of Sciences (Program for Science and Technology Innovative Research Team of Ningbo Municipality, Grant No. 2009B21005), Zhejiang Provincial Natural Science Foundation of China (Grant No. R4100194 and Y4100499). Work at Brookhaven was supported by US DOE/BES under contract No. DE-AC02-98CH10886). NR 52 TC 101 Z9 103 U1 33 U2 406 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 16 BP 7724 EP 7730 DI 10.1039/c2jm00120a PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 915LC UT WOS:000302026100016 ER PT J AU Lin, ZJ Zou, RQ Liang, J Xia, W Xia, DG Wang, YX Lin, JH Hu, TL Chen, Q Wang, XD Zhao, YS Burrell, AK AF Lin, Zhongjun Zou, Ruqiang Liang, Jie Xia, Wei Xia, Dingguo Wang, Yingxia Lin, Jianhua Hu, Tongliang Chen, Qiang Wang, Xidong Zhao, Yusheng Burrell, Anthony K. TI Pore size-controlled gases and alcohols separation within ultramicroporous homochiral lanthanide-organic frameworks SO JOURNAL OF MATERIALS CHEMISTRY LA English DT Article ID ZEOLITIC IMIDAZOLATE FRAMEWORKS; CARBON-DIOXIDE CAPTURE; HIGH THERMAL-STABILITY; HIGH-SURFACE-AREA; HYDROGEN ADSORPTION; SORPTION PROPERTIES; COORDINATION POLYMERS; H-2 ADSORPTION; OPEN CHANNELS; METAL AB A novel homochiral ultramicroporous lanthanide-organic framework, Ce(BTB)(H2O) (1) (H3BTB = 1,3,5-benzenetrisbenzoic acid), with high surface area and two types of open ultramicropores has been synthesized under solvothermal condition, which exhibits an unusual stepwise hysteretic adsorption of O-2 and N-2 at 77 K and high-efficiency gas separations of CO2/N-2 and CH4/N-2 at 273 K. The ultramicropores of 1 lead to an unprecedented separation of the propanol isomers due to the slight differences of their geometry and dipole moments. Furthermore, the method for calculating the surface-area and gas separation for 1 is summarized. These will provide a general methodology that can be employed to simulate the surface area and gas separation properties of ultramicroporous materials. C1 [Lin, Zhongjun; Zou, Ruqiang; Xia, Wei; Xia, Dingguo; Wang, Xidong; Zhao, Yusheng] Peking Univ, Coll Engn, Beijing 100871, Peoples R China. [Liang, Jie; Wang, Yingxia; Lin, Jianhua] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China. [Burrell, Anthony K.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Hu, Tongliang; Chen, Qiang] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China. RP Zou, RQ (reprint author), Peking Univ, Coll Engn, Beijing 100871, Peoples R China. EM rzou@pku.edu.cn; burrell@anl.gov RI Hu, Tong-Liang/A-9099-2012; Xia, Dingguo/B-1280-2012; Xia, Dingguo/N-6710-2013; wang, xidong/B-7788-2013; zou, ruqiang/N-8803-2013; OI Hu, Tong-Liang/0000-0001-9619-9867; Xia, Dingguo/0000-0003-2191-236X; Zou, Ruqiang/0000-0003-0456-4615 FU National Basic Research Program of China [2009CB939902]; National Natural Science Foundation of China [11175006] FX This work was supported by the National Basic Research Program of China no. 2009CB939902 and National Natural Science Foundation of China 11175006. NR 58 TC 28 Z9 28 U1 8 U2 65 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0959-9428 J9 J MATER CHEM JI J. Mater. Chem. PY 2012 VL 22 IS 16 BP 7813 EP 7818 DI 10.1039/c2jm16324a PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 915LC UT WOS:000302026100027 ER PT J AU Mumtaz, MM Ray, M Crowell, SR Keys, D Fisher, J Ruiz, P AF Mumtaz, M. Moiz Ray, Meredith Crowell, Susan R. Keys, Deborah Fisher, Jeffrey Ruiz, Patricia TI TRANSLATIONAL RESEARCH TO DEVELOP A HUMAN PBPK MODELS TOOL KIT-VOLATILE ORGANIC COMPOUNDS (VOCS) SO JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART A-CURRENT ISSUES LA English DT Article ID COMPLEX CHEMICAL-MIXTURES; HUMAN BIOMONITORING DATA; IN-VIVO EXTRAPOLATION; PHARMACOKINETIC MODEL; RISK-ASSESSMENT; CANCER-RISK; PERCUTANEOUS-ABSORPTION; CARBON-TETRACHLORIDE; LACTATIONAL TRANSFER; TOXICITY DATA AB Toxicity and exposure evaluations remain the two of the key components of human health assessment. While improvement in exposure assessment relies on a better understanding of human behavior patterns, toxicity assessment still relies to a great extent on animal toxicity testing and human epidemiological studies. Recent advances in computer modeling of the dose-response relationship and distribution of xenobiotics in humans to important target tissues have advanced our abilities to assess toxicity. In particular, physiologically based pharmacokinetic (PBPK) models are among the tools than can enhance toxicity assessment accuracy. Many PBPK models are available to the health assessor, but most are so difficult to use that health assessors rarely use them. To encourage their use these models need to have transparent and user-friendly formats. To this end the Agency for Toxic Substances and Disease Registry (ATSDR) is using translational research to increase PBPK model accessibility, understandability, and use in the site-specific health assessment arena. The agency has initiated development of a human PBPK tool-kit for certain high priority pollutants. The tool kit comprises a series of suitable models. The models are recoded in a single computer simulation language and evaluated for use by health assessors. While not necessarily being state-of-the-art code for each chemical, the models will be sufficiently accurate to use for screening purposes. This article presents a generic, seven-compartment PBPK model for six priority volatile organic compounds (VOCs): benzene (BEN), carbon tetrachloride (CCl4), dichloromethane (DCM), perchloroethylene (PCE), trichloroethylene (TCE), and vinyl chloride (VC). Limited comparisons of the generic and original model predictions to published kinetic data were conducted. A goodness of fit was determined by calculating the means of the sum of the squared differences (MSSDs) for simulation vs. experimental kinetic data using the generic and original models. Using simplified solvent exposure assumptions for oral ingestion and inhalation, steady-state blood concentrations of each solvent were simulated for exposures equivalent to the ATSDR Minimal Risk Levels (MRLs). The predicted blood levels were then compared to those reported in the National Health and Nutrition Examination Survey (NHANES). With the notable exception of BEN, simulations of combined oral and inhalation MRLs using our generic VOC model yielded blood concentrations well above those reported for the 95th percentile blood concentrations for the U. S. populations, suggesting no health concerns. When the PBPK tool kit is fully developed, risk assessors will have a readily accessible tool for evaluating human exposure to a variety of environmental pollutants. C1 [Mumtaz, M. Moiz] ATSDR, Computat Toxicol Lab, Div Toxicol & Environm Med, Atlanta, GA 30333 USA. [Ray, Meredith] Univ S Carolina, Charleston, SC USA. [Crowell, Susan R.] Pacific NW Natl Lab, Richland, WA USA. [Keys, Deborah] Univ Georgia, Athens, GA 30602 USA. [Fisher, Jeffrey] US FDA, Natl Ctr Toxicol Res, Jefferson, AR 72079 USA. RP Mumtaz, MM (reprint author), ATSDR, Computat Toxicol Lab, Div Toxicol & Environm Med, 1600 Clifton Rd,F-62, Atlanta, GA 30333 USA. EM mgm4@cdc.gov NR 60 TC 9 Z9 9 U1 3 U2 15 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA SN 1528-7394 J9 J TOXICOL ENV HEAL A JI J. Toxicol. Env. Health Part A PY 2012 VL 75 IS 1 BP 6 EP 24 DI 10.1080/15287394.2012.625546 PG 19 WC Environmental Sciences; Public, Environmental & Occupational Health; Toxicology SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Toxicology GA 917NJ UT WOS:000302184200002 PM 22047160 ER PT B AU Bauer, AL Rohlf, T AF Bauer, Amy L. Rohlf, Thimo BA Jackson, TL BF Jackson, TL TI Investigating the Role of Cross-Talk Between Chemical and Stromal Factors in Endothelial Cell Phenotype Determination SO MODELING TUMOR VASCULATURE: MOLECULAR, CELLULAR, AND TISSUE LEVEL ASPECTS AND IMPLICATIONS LA English DT Article; Book Chapter ID GENETIC REGULATORY NETWORKS; RULE-BASED MODELS; SIGNAL-TRANSDUCTION; EXTRACELLULAR-MATRIX; SEMANTIC NETWORKS; BETA-CATENIN; GROWTH; ANGIOGENESIS; DYNAMICS; COMPLEXITY C1 [Bauer, Amy L.] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Div Theoret, Los Alamos, NM 87545 USA. [Rohlf, Thimo] Genopole, Epigen Project, Evry, France. [Rohlf, Thimo] ISSB, MPI MIS, F-91030 Evry, France. RP Bauer, AL (reprint author), Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Div Theoret, Mail Stop T-082, Los Alamos, NM 87545 USA. EM albauer@lanl.gov; rohlf@mis.mpg.de NR 72 TC 2 Z9 2 U1 0 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES BN 978-1-4614-0051-6 PY 2012 BP 79 EP 101 DI 10.1007/978-1-4614-0052-3_4 D2 10.1007/978-1-4614-0052-3 PG 23 WC Mathematical & Computational Biology; Pathology SC Mathematical & Computational Biology; Pathology GA BZJ07 UT WOS:000301749700004 ER PT B AU Jiang, Y Bauer, AL Jackson, TL AF Jiang, Yi Bauer, Amy L. Jackson, Trachette L. BA Jackson, TL BF Jackson, TL TI Cell-Based Models of Tumor Angiogenesis SO MODELING TUMOR VASCULATURE: MOLECULAR, CELLULAR, AND TISSUE LEVEL ASPECTS AND IMPLICATIONS LA English DT Article; Book Chapter ID BLOOD-VESSEL FORMATION; EXTENDED POTTS-MODEL; IN-SILICO; SENSITIVITY-ANALYSIS; ENDOTHELIAL-CELLS; GROWTH; CANCER; SIMULATION; MECHANISMS; MIGRATION C1 [Jiang, Yi; Bauer, Amy L.] Los Alamos Natl Lab, Div Theoret, Theoret Biol & Biophys Grp, Los Alamos, NM 87545 USA. [Jackson, Trachette L.] Univ Michigan, Dept Math, Ann Arbor, MI 48109 USA. RP Jiang, Y (reprint author), Los Alamos Natl Lab, Div Theoret, Theoret Biol & Biophys Grp, MS B284, Los Alamos, NM 87545 USA. EM jiang@lanl.gov; albauer@lanl.gov; tjacks@umich.edu NR 68 TC 0 Z9 0 U1 0 U2 5 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES BN 978-1-4614-0051-6 PY 2012 BP 135 EP 150 DI 10.1007/978-1-4614-0052-3_6 D2 10.1007/978-1-4614-0052-3 PG 16 WC Mathematical & Computational Biology; Pathology SC Mathematical & Computational Biology; Pathology GA BZJ07 UT WOS:000301749700006 ER PT J AU Gu, X Chen, GH Ji, M Yao, YX Gong, XG AF Gu, Xiao Chen, Guo-hong Ji, Min Yao, Yong-xin Gong, Xin-gao TI Superatomic orbitals in sixteen-coordinate M@Li-16 bonded by metallic bonds SO NANOSCALE LA English DT Article ID 32-ELECTRON PRINCIPLE; CORRELATION-ENERGY; CLUSTERS; DENSITY; MOLECULES; EXCHANGE; COMPLEX; RULE; GE; AL AB Based on density-functional calculation and genetic algorithm structure search, we propose a series of 16-coordinate core-shell clusters: M@Li-16(M = Ca, Sr, Ba, Ti, Zr, Hf). A tetrahedral (T-d) structure with an outer shell of 16 lithium atoms and one enclosed heavy atom is found to be the global minimum in the structural exploration of BaLi16 based on genetic algorithm. This structure also has lower energy compared to the other isomers we employed in all the MLi16 clusters. In this structure, the atoms are bonded together by metallic bonds with alkali (IA) and alkaline-earth (IIA) metal atoms. Their corresponding first electronic shells are closed with significant energy gaps because their total numbers of valence electrons fulfil the 18-electron rule. Such a combination could be extended to 20-electron systems by enclosing IVB elements. With simple valence electrons and highly symmetric structures, super-atomic molecular orbitals are identified in all of the T-d clusters. C1 [Gu, Xiao] Fudan Univ, Key Lab Computat Phys Sci, Minist Educ, Dept Environm Sci & Engn, Shanghai 200433, Peoples R China. [Chen, Guo-hong; Gong, Xin-gao] Fudan Univ, Key Lab Computat Phys Sci, Minist Educ, Surface Phys Lab, Shanghai 200433, Peoples R China. [Chen, Guo-hong; Gong, Xin-gao] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China. [Ji, Min; Yao, Yong-xin] Iowa State Univ, Dept Phys & Astron, Ames Lab, US DOE, Ames, IA 50011 USA. RP Gu, X (reprint author), Fudan Univ, Key Lab Computat Phys Sci, Minist Educ, Dept Environm Sci & Engn, Shanghai 200433, Peoples R China. EM gx@fudan.edu.cn; xggong@fudan.edu.cn RI gong, xingao/D-6532-2011 FU Special Funds for Major State Basic Research; National Science Foundation of China; Ministry of education; Shanghai municipality FX This work was partially supported by the Special Funds for Major State Basic Research, National Science Foundation of China, Ministry of education and Shanghai municipality. The computation was performed in the Supercomputer Center of Shanghai and the Supercomputer Center of Fudan University. NR 36 TC 2 Z9 2 U1 4 U2 20 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 J9 NANOSCALE JI Nanoscale PY 2012 VL 4 IS 8 BP 2567 EP 2570 DI 10.1039/c2nr00056c PG 4 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 915YN UT WOS:000302063600004 PM 22437545 ER PT J AU Maiti, A Kumar, A Rogers, RD AF Maiti, Amitesh Kumar, Arvind Rogers, Robin D. TI Water-clustering in hygroscopic ionic liquids-an implicit solvent analysis SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID BINARY-SYSTEMS; COSMO-RS; AQUEOUS-SOLUTIONS; PHASE-BEHAVIOR; MUTUAL SOLUBILITIES; MOLECULAR-DYNAMICS; ORGANIC-SOLVENTS; 1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE; SOLUTION THERMODYNAMICS; CARBON-DIOXIDE AB Most ionic liquids are known to be hygroscopic to varying degrees, and that can be detrimental or useful depending upon the application in question. Water can accumulate slowly over hours or days to saturation levels corresponding to the humidity level. When designing or deploying a new ionic liquid it is important to be able to estimate its maximum moisture absorbing ability at the temperature and pressure of its operation. With this goal in mind we have carried out computational studies on three ionic liquid systems based on [BF4](-), [PF6](-), and [Tf2N](-) anions and 1-alkyl-3-methyl-imidazolium ([C(n)mim](+)) cations within an implicit solvent formalism. For highly hygroscopic systems like [C(n)mim][BF4] we find that non-iterative calculations with single water molecules can lead to significant underestimation of the maximum moisture content, while iterative calculations can result in miscibility behavior qualitatively different from experimental observations. On the other hand, the inclusion of small hydrogen-bonded water-clusters up to an appropriately chosen size is shown to yield better quantitative agreements with experimentally observed water uptake. Additionally, such calculations appear consistent with a number of thermodynamically interesting phase behaviors, including limited-solubility to full-miscibility transitions as a function of temperature and as a function of the alkyl chain length of the imidazolium cation. For hydrophobic systems like [C(n)mim][PF6] and [C(n)mim][Tf2N] the computed solubility (for each n) is found to have a smooth convergence behavior as a function of the largest cluster-size considered with the results for the larger clusters being close to that obtained by iterative calculations with single water molecules. C1 [Maiti, Amitesh] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Kumar, Arvind; Rogers, Robin D.] Univ Alabama, Ctr Green Mfg, Tuscaloosa, AL 35487 USA. [Kumar, Arvind; Rogers, Robin D.] Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA. RP Maiti, A (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM amaiti@llnl.gov RI Rogers, Robin/C-8265-2013 OI Rogers, Robin/0000-0001-9843-7494 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Air Force Office of Scientific Research [FA9550-10-1-0521] FX The work at LLNL was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The work at UA was supported by the Air Force Office of Scientific Research (Grant FA9550-10-1-0521). NR 107 TC 16 Z9 16 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 2012 VL 14 IS 15 BP 5139 EP 5146 DI 10.1039/c2cp00010e PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 914NQ UT WOS:000301957900014 PM 22415547 ER PT J AU Van Gough, D Defino, JL Braun, PV AF Van Gough, Dara Defino, Juliet L. Braun, Paul V. TI Programmed size-selected permeation of ssDNA into ZnS mesoporous hollow spheres SO SOFT MATTER LA English DT Article ID LYOTROPIC LIQUID-CRYSTALS; MOLECULAR BEACON APPROACH; SINGLE-STRANDED-DNA; POLYMER TRANSLOCATION; ELECTROLESS DEPOSITION; LONG NANOPORE; SILICA; PORE; TEMPLATES; PARTICLES AB The permeability of liquid crystal templated ZnS mesoporous hollow spheres is programmed and investigated with molecular probes. Pore size programming was achieved by swelling of the hydrophobic regions of the lyotropic liquid crystal used to template the mesoporous shell. Small angle X-ray scattering and transmission electron microscopy confirm that the mesopore diameter can be tuned between 2.5 and 4.1 nm. Predictions of the mesopore permeability of ssDNA from Flory scaling theory inspire the selection of fluorescently tagged ssDNA probes. Short ssDNA strands were found to easily penetrate the mesoporous shell, while large strands were excluded. Intermediate length ssDNA strands were able to penetrate shells with 4.1 nm mesopores, while being sterically excluded from 2.5 nm mesopores. C1 [Van Gough, Dara; Defino, Juliet L.; Braun, Paul V.] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. RP Van Gough, D (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM dgough@sandia.gov FU Nanoscale Science and Engineering Initiative of the National Science Foundation [DMR-0642573]; U.S. Department of Energy [DE-FG02-07ER46453, DE-FG02-07ER46471] FX This work was supported primarily by the Nanoscale Science and Engineering Initiative of the National Science Foundation under NSF Award Number DMR-0642573. The authors acknowledge Dr Nathan Schmidt for performing small angle X-ray scattering measurements. This work was carried out in part in the Beckman Institute Microscopy Suite and the Center for Microanalysis of Materials at the University of Illinois, which is partially supported by the U.S. Department of Energy under grants DE-FG02-07ER46453 and DE-FG02-07ER46471. NR 57 TC 1 Z9 1 U1 2 U2 20 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X J9 SOFT MATTER JI Soft Matter PY 2012 VL 8 IS 16 BP 4396 EP 4401 DI 10.1039/c2sm00053a PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA 915MF UT WOS:000302030200014 ER PT S AU Zubarev, DY You, XQ Frenklach, M Lester, WA AF Zubarev, Dmitry Yu. You, Xiaoqing Frenklach, Michael Lester, William A., Jr. BE Hoggan, PEE Brandas, EJJ Maruani, J Piecuch, P DelgadoBarrio, G TI Delocalization Effects in Pristine and Oxidized Graphene Substrates SO ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS SE Progress in Theoretical Chemistry and Physics LA English DT Proceedings Paper CT 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP) CY AUG 31-SEP 05, 2010 CL Magdalene Coll, Cambridge, ENGLAND SP Trinity Coll, Q-Chem, RSC HO Magdalene Coll ID INDEPENDENT CHEMICAL-SHIFTS; LOCAL AROMATICITY; SOOT FORMATION; GROUND-STATES; MOLECULES; OXIDATION; SURFACE; GRAPHITE; EDGE; RIBBONS AB It is natural to consider graphene as a polyaromatic hydrocarbon (PAH). This name suggests that delocalized bonding should be a useful concept if one aims to gain insights into structure-property relationships in graphene. Aromatic/antiaromatic nature of small PAH can be established in a straightforward manner according to a multitude of techniques such as Clar's rules and various measures of aromaticity. Large PAHs that are considered as realistic models of graphene can raise challenges to the aforementioned approaches due to the cost of associated calculations and conceptual difficulties. There is an apparent need for systematic studies of local and global delocalization phenomena in graphene. The present account summarizes some of the recent findings that consider certain properties of pristine and oxidized graphene substrates in the context of formation of Mobius or Huckel aromatic systems. Emergence of anti-ferromagnetic diradical states, relative stability of PAH oxyradicals, and onset of patterns of local aromaticity are discussed. Robustness of several popular approaches to characterization of delocalization effects is assessed. The harmonic oscillator model of aromaticity (HOMA) is shown to be extremely suitable for investigation of large substrates. The described results suggest that further studies of peculiarities of delocalization effects in PAHs can lead to substantial progress in development of models appealing to chemical intuition and capturing the most relevant aspects of the electronic structure of graphene. C1 [Zubarev, Dmitry Yu.; Lester, William A., Jr.] Univ Calif Berkeley, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. [You, Xiaoqing; Frenklach, Michael] Univ California, Dept Engn Mech, Berkeley, CA USA. [Frenklach, Michael] Environm Energy Technol Div, Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Lester, William A., Jr.] Div Chem Sci, Lawrence Berkeley Natl Lab, Berkeley, CA USA. RP Lester, WA (reprint author), Univ Calif Berkeley, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. EM dmitry.zubarev@berkeley.edu; xiaoqing.you@berkeley.edu; myf@me.berkeley.edu; walester@lbl.gov RI You, Xiaoqing/B-1240-2015 FU Office of Energy Research; Office of Basic Energy Sciences; Chemical Sciences, Geosciences and Biosciences; Division of the US Department of Energy [DE-AC03-76F00098]; US Army Corps of Engineers, Humphreys Engineering Center [W912HQ-07-C-0044]; National Science Foundation under grant NSF [CHE-0809969]; National Energy Research Scientific Computing Center (NERSC); Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX WAL, and MF were supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division of the US Department of Energy, under Contract No. DE-AC03-76F00098. XY, and MF were supported by the US Army Corps of Engineers, Humphreys Engineering Center Support Activity, under Contract No.W912HQ-07-C-0044. DYZ was supported by the National Science Foundation under grant NSF CHE-0809969. 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 72 TC 0 Z9 0 U1 0 U2 5 PU SPRINGER PI DORDRECHT PA PO BOX 17, 3300 AA DORDRECHT, NETHERLANDS SN 1567-7354 BN 978-94-007-2076-3; 978-94-007-2075-6 J9 PROG THEOR CHEM PHYS PY 2012 VL 22 BP 553 EP 569 DI 10.1007/978-94-007-2076-3_29 PG 17 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical; Physics, Multidisciplinary SC Chemistry; Physics GA BZF23 UT WOS:000301339000029 ER PT S AU Lu, DH Vishik, IM Yi, M Chen, YL Moore, RG Shen, ZX AF Lu, Donghui Vishik, Inna M. Yi, Ming Chen, Yulin Moore, Rob G. Shen, Zhi-Xun BE Langer, JS TI Angle-Resolved Photoemission Studies of Quantum Materials SO ANNUAL REVIEW OF CONDENSED MATTER PHYSICS, VOL 3 SE Annual Review of Condensed Matter Physics LA English DT Review; Book Chapter DE cuprates; pnictides; graphene; topological insulator; Fermi surface; band dispersion ID HIGH-TEMPERATURE SUPERCONDUCTOR; WALLED CARBON NANOTUBES; T-C SUPERCONDUCTOR; SINGLE DIRAC CONE; TOPOLOGICAL INSULATORS; EPITAXIAL GRAPHENE; ELECTRONIC-STRUCTURE; FERMI-SURFACE; SYMMETRY-BREAKING; TUNNELING SPECTROSCOPY AB Angle-resolved photoemission spectroscopy (ARPES) has emerged as a leading experimental probe for studying the complex phenomena in quantum materials, a subject of increasing importance. The power of this technique stems from the directness and the richness of the momentum-resolved information it can provide, such as band dispersion, Fermi surface topology, and electron self-energy. Over the past decade, the significantly improved energy and momentum resolution and carefully matched experiments have turned this technique into a sophisticated tool in characterizing the electronic structure of complex materials. This revolution is mostly evident in the study of cuprate high-temperature superconductors. More recently, this technique has played a critical role in advancing our understanding of the newly discovered iron-based superconductors and topological insulators. In this paper we review some of the recent ARPES results and discuss the future perspective in this rapidly developing field. C1 [Lu, Donghui] SLAC Natl Accelerator Lab, SSRL, Menlo Pk, CA 94025 USA. [Vishik, Inna M.; Yi, Ming; Chen, Yulin; Moore, Rob G.; Shen, Zhi-Xun] SLAC Natl Accelerator Lab, SIMES, Menlo Pk, CA 94025 USA. [Shen, Zhi-Xun] Stanford Univ, GLAM, Stanford, CA 94305 USA. [Vishik, Inna M.; Shen, Zhi-Xun] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Yi, Ming; Shen, Zhi-Xun] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. RP Lu, DH (reprint author), SLAC Natl Accelerator Lab, SSRL, Menlo Pk, CA 94025 USA. EM dhlu@slac.stanford.edu; zxshen@stanford.edu RI Yi, Ming/E-3145-2010 NR 214 TC 21 Z9 21 U1 14 U2 116 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1947-5454 BN 978-0-8243-5003-1 J9 ANNU REV CONDEN MA P JI Annu. Rev. Condens. Matter Phys. PY 2012 VL 3 BP 129 EP 167 DI 10.1146/annurev-conmatphys-020911-125027 PG 39 WC Physics, Condensed Matter SC Physics GA BZJ93 UT WOS:000301793100008 ER PT S AU Ishizaki, A Fleming, GR AF Ishizaki, Akihito Fleming, Graham R. BE Langer, JS TI Quantum Coherence in Photosynthetic Light Harvesting SO ANNUAL REVIEW OF CONDENSED MATTER PHYSICS, VOL 3 SE Annual Review of Condensed Matter Physics LA English DT Review; Book Chapter DE electronic energy transfer; pigment-protein complexes; two-dimensional electronic spectroscopy; non-Markovian interplay between electronic excitation and its protein environment ID EXCITATION-ENERGY TRANSFER; 2-DIMENSIONAL ELECTRONIC SPECTROSCOPY; WAVE-PACKET INTERFEROMETRY; GREEN SULFUR BACTERIA; FMO ANTENNA PROTEIN; MATTHEWS-OLSON PROTEIN; 2D IR SPECTROSCOPY; CHLOROBIUM-TEPIDUM; BACTERIOCHLOROPHYLL PROTEIN; PROSTHECOCHLORIS-AESTUARII AB Recent two-dimensional (2D) electronic spectroscopic experiments revealed that electronic energy transfer in photosynthetic light harvesting involves long-lived quantum coherence among electronic excitations of pigments. These findings have led to the suggestion that quantum coherence might play a role in achieving the remarkable quantum efficiency of photosynthetic light harvesting. Further, this speculation has led to much effort being devoted to elucidation of the quantum mechanisms of the photosynthetic excitation energy transfer (EET). In this review, we provide an overview of recent experimental and theoretical investigations of photosynthetic electronic energy transfer, specifically addressing underlying mechanisms of the observed long-lived coherence and its potential roles in photosynthetic light harvesting. We close with some thoughts on directions for future developments in this area. C1 [Ishizaki, Akihito; Fleming, Graham R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Ishizaki, Akihito; Fleming, Graham R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Ishizaki, A (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. RI Ishizaki, Akihito/A-7069-2010 OI Ishizaki, Akihito/0000-0002-0246-4461 NR 150 TC 91 Z9 91 U1 10 U2 96 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1947-5454 BN 978-0-8243-5003-1 J9 ANNU REV CONDEN MA P JI Annu. Rev. Condens. Matter Phys. PY 2012 VL 3 BP 333 EP 361 DI 10.1146/annurev-conmatphys-020911-125126 PG 29 WC Physics, Condensed Matter SC Physics GA BZJ93 UT WOS:000301793100015 ER PT J AU Yang, B Qian, Y Lin, G Leung, R Zhang, Y AF Yang, B. Qian, Y. Lin, G. Leung, R. Zhang, Y. TI Some issues in uncertainty quantification and parameter tuning: a case study of convective parameterization scheme in the WRF regional climate model SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID NORTH-AMERICAN MONSOON; MONTE-CARLO METHODS; QUANTIFYING UNCERTAINTY; BAYESIAN-INFERENCE; SURFACE FLUXES; PLUME MODEL; PART I; CLOUD; SIMULATIONS; PREDICTIONS AB The current tuning process of parameters in global climate models is often performed subjectively or treated as an optimization procedure to minimize model biases based on observations. While the latter approach may provide more plausible values for a set of tunable parameters to approximate the observed climate, the system could be forced to an unrealistic physical state or improper balance of budgets through compensating errors over different regions of the globe. In this study, the Weather Research and Forecasting (WRF) model was used to provide a more flexible framework to investigate a number of issues related uncertainty quantification (UQ) and parameter tuning. The WRF model was constrained by reanalysis of data over the Southern Great Plains (SGP), where abundant observational data from various sources was available for calibration of the input parameters and validation of the model results. Focusing on five key input parameters in the new Kain-Fritsch (KF) convective parameterization scheme used in WRF as an example, the purpose of this study was to explore the utility of high-resolution observations for improving simulations of regional patterns and evaluate the transferability of UQ and parameter tuning across physical processes, spatial scales, and climatic regimes, which have important implications to UQ and parameter tuning in global and regional models. A stochastic importance sampling algorithm, Multiple Very Fast Simulated Annealing (MVFSA) was employed to efficiently sample the input parameters in the KF scheme based on a skill score so that the algorithm progressively moved toward regions of the parameter space that minimize model errors. The results based on the WRF simulations with 25-km grid spacing over the SGP showed that the precipitation bias in the model could be significantly reduced when five optimal parameters identified by the MVFSA algorithm were used. The model performance was found to be sensitive to downdraft- and entrainment-related parameters and consumption time of Convective Available Potential Energy (CAPE). Simulated convective precipitation decreased as the ratio of downdraft to updraft flux increased. Larger CAPE consumption time resulted in less convective but more stratiform precipitation. The simulation using optimal parameters obtained by constraining only precipitation generated positive impact on the other output variables, such as temperature and wind. By using the optimal parameters obtained at 25-km simulation, both the magnitude and spatial pattern of simulated precipitation were improved at 12-km spatial resolution. The optimal parameters identified from the SGP region also improved the simulation of precipitation when the model domain was moved to another region with a different climate regime (i.e. the North America monsoon region). These results suggest that benefits of optimal parameters determined through vigorous mathematical procedures such as the MVFSA process are transferable across processes, spatial scales, and climatic regimes to some extent. This motivates future studies to further assess the strategies for UQ and parameter optimization at both global and regional scales. C1 [Yang, B.; Qian, Y.; Lin, G.; Leung, R.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Yang, B.; Zhang, Y.] Nanjing Univ, Sch Atmospher Sci, Nanjing, Jiangsu, Peoples R China. RP Qian, Y (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM yun.qian@pnnl.gov RI qian, yun/E-1845-2011; Yang, Ben/O-8548-2015 FU US Department of Energy (DOE) Office of Science; DOE [DE-AC06-76RLO 1830] FX The authors acknowledge Jack Kain of NOAA National Severe Storm Laboratory and Samson Hagos and Zhangshuan Hou of PNNL for their helpful comments, and Yichen Cheng for the PDF analysis. This work is supported by the US Department of Energy (DOE) Office of Science's Advanced Scientific Computing Research Applied Mathematics program. A portion of the computations were performed using resources of the National Center for Computational Sciences (NCCS) at Oak Ridge National Laboratory (ORNL), Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL), as well as the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory (LBNL). PNNL is operated by Battelle for the DOE under Contract DE-AC06-76RLO 1830. NR 70 TC 41 Z9 41 U1 1 U2 26 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2012 VL 12 IS 5 BP 2409 EP 2427 DI 10.5194/acp-12-2409-2012 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 909FH UT WOS:000301547500010 ER PT J AU Gyawali, M Arnott, WP Zaveri, RA Song, C Moosmuller, H Liu, L Mishchenko, MI Chen, LWA Green, MC Watson, JG Chow, JC AF Gyawali, M. Arnott, W. P. Zaveri, R. A. Song, C. Moosmueller, H. Liu, L. Mishchenko, M. I. Chen, L. -W. A. Green, M. C. Watson, J. G. Chow, J. C. TI Photoacoustic optical properties at UV, VIS, and near IR wavelengths for laboratory generated and winter time ambient urban aerosols SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID LIGHT-ABSORPTION MEASUREMENTS; SINGLE SCATTERING ALBEDO; BLACK CARBON; ATMOSPHERIC AEROSOLS; MEXICO-CITY; SPECTRAL ABSORPTION; ORGANIC-CARBON; BROWN CARBON; ANGSTROM EXPONENT; SIZE DISTRIBUTION AB We present the laboratory and ambient photoacoustic (PA) measurement of aerosol light absorption coefficients at ultraviolet wavelength (i.e., 355 nm) and compare with measurements at 405, 532, 870, and 1047 nm. Simultaneous measurements of aerosol light scattering coefficients were achieved by the integrating reciprocal nephelometer within the PA's acoustic resonator. Absorption and scattering measurements were carried out for various laboratory-generated aerosols, including salt, incense, and kerosene soot to evaluate the instrument calibration and gain insight on the spectral dependence of aerosol light absorption and scattering. Ambient measurements were obtained in Reno, Nevada, between 18 December 2009 and 18 January 2010. The measurement period included days with and without strong ground level temperature inversions, corresponding to highly polluted (freshly emitted aerosols) and relatively clean (aged aerosols) conditions. Particulate matter (PM) concentrations were measured and analyzed with other tracers of traffic emissions. The temperature inversion episodes caused very high concentration of PM2.5 and PM10 (particulate matter with aerodynamic diameters less than 2.5 mu m and 10 mu m, respectively) and gaseous pollutants: carbon monoxide (CO), nitric oxide (NO), and nitrogen dioxide (NO2). The diurnal change of absorption and scattering coefficients during the polluted (inversion) days increased approximately by a factor of two for all wavelengths compared to the clean days. The spectral variation in aerosol absorption coefficients indicated a significant amount of absorbing aerosol from traffic emissions and residential wood burning. The analysis of single scattering albedo (SSA), Angstrom exponent of absorption (AEA), and Angstrom exponent of scattering (AES) for clean and polluted days provides evidences that the aerosol aging and coating process is suppressed by strong temperature inversion under cloudy conditions. In general, measured UV absorption coefficients were found to be much larger for biomass burning aerosol than for typical ambient aerosols. C1 [Gyawali, M.; Arnott, W. P.] Univ Nevada, Dept Phys, Reno, NV 89557 USA. [Zaveri, R. A.; Song, C.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Moosmueller, H.; Chen, L. -W. A.; Green, M. C.; Watson, J. G.; Chow, J. C.] Desert Res Inst, Reno, NV 89512 USA. [Liu, L.; Mishchenko, M. I.] NASA, Goddard Inst Space Studies, New York, NY 10025 USA. RP Gyawali, M (reprint author), Univ Nevada, Dept Phys, 1664 N Virginia St, Reno, NV 89557 USA. EM madhug@unr.edu RI Mishchenko, Michael/D-4426-2012; Chen, Lung-Wen/J-5792-2015; OI Chen, Lung-Wen/0000-0002-2311-7506; Zaveri, Rahul/0000-0001-9874-8807; Moosmuller, Hans/0000-0002-1021-8877 FU NASA EPSCoR [NNX10AR89A]; NASA ROSES [NNX11AB79G]; US Department of Energy's Atmospheric System Research (ASR) at Pacific Northwest National Laboratory [DE-AC06-76RLO 1830] FX This material is based upon work supported by NASA EPSCoR under Cooperative Agreement No. NNX10AR89A, by NASA ROSES under Grant No. NNX11AB79G, and by the US Department of Energy's Atmospheric System Research (ASR) Program under Contract DE-AC06-76RLO 1830 at Pacific Northwest National Laboratory. NR 79 TC 27 Z9 27 U1 2 U2 66 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 2012 VL 12 IS 5 BP 2587 EP 2601 DI 10.5194/acp-12-2587-2012 PG 15 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 909FH UT WOS:000301547500022 ER PT J AU Gourdji, SM Mueller, KL Yadav, V Huntzinger, DN Andrews, AE Trudeau, M Petron, G Nehrkorn, T Eluszkiewicz, J Henderson, J Wen, D Lin, J Fischer, M Sweeney, C Michalak, AM AF Gourdji, S. M. Mueller, K. L. Yadav, V. Huntzinger, D. N. Andrews, A. E. Trudeau, M. Petron, G. Nehrkorn, T. Eluszkiewicz, J. Henderson, J. Wen, D. Lin, J. Fischer, M. Sweeney, C. Michalak, A. M. TI North American CO2 exchange: inter-comparison of modeled estimates with results from a fine-scale atmospheric inversion SO BIOGEOSCIENCES LA English DT Article ID QUANTIFY REGIONAL FLUXES; CARBON-DIOXIDE EXCHANGE; TRANSPORT MODELS; GEOSTATISTICAL APPROACH; WEATHER RESEARCH; STILT MODEL; CLOUD MODEL; PART 1; EMISSIONS; REANALYSIS AB Atmospheric inversion models have the potential to quantify CO2 fluxes at regional, sub-continental scales by taking advantage of near-surface CO2 mixing ratio observations collected in areas with high flux variability. This study presents results from a series of regional geostatistical inverse models (GIM) over North America for 2004, and uses them as the basis for an inter-comparison to other inversion studies and estimates from biospheric models collected through the North American Carbon Program Regional and Continental Interim Synthesis. Because the GIM approach does not require explicit prior flux estimates and resolves fluxes at fine spatiotemporal scales (i.e. 1 degrees x 1 degrees, 3-hourly in this study), it avoids temporal and spatial aggregation errors and allows for the recovery of realistic spatial patterns from the atmospheric data relative to previous inversion studies. Results from a GIM inversion using only available atmospheric observations and a fine-scale fossil fuel inventory were used to confirm the quality of the inventory and inversion setup. An inversion additionally including auxiliary variables from the North American Regional Reanalysis found inferred relationships with flux consistent with physiological understanding of the biospheric carbon cycle. Comparison of GIM results with bottom-up biospheric models showed stronger agreement during the growing relative to the dormant season, in part because most of the biospheric models do not fully represent agricultural land-management practices and the fate of both residual biomass and harvested products. Comparison to earlier inversion studies pointed to aggregation errors as a likely source of bias in previous subcontinental scale flux estimates, particularly for inversions that adjust fluxes at the coarsest scales and use atmospheric observations averaged over long periods. Finally, whereas the continental CO2 boundary conditions used in the GIM inversions have a minor impact on spatial patterns, they have a substantial impact on the continental carbon budget, with a difference of 0.8 PgC yr(-1) in the total continental flux resulting from the use of two plausible sets of boundary CO2 mixing ratios. Overall, this inter-comparison study helps to assess the state of the science in estimating regional-scale CO2 fluxes, while pointing towards the path forward for improvements in future top-down and bottom-up modeling efforts. C1 [Gourdji, S. M.; Mueller, K. L.; Yadav, V.; Huntzinger, D. N.; Michalak, A. M.] Univ Michigan, Dept Civil & Environm Engn, Ann Arbor, MI 48108 USA. [Andrews, A. E.; Trudeau, M.; Petron, G.; Sweeney, C.] NOAA, Global Monitoring Div, Earth Syst Res Lab, Boulder, CO 80305 USA. [Nehrkorn, T.; Eluszkiewicz, J.; Henderson, J.] Atmospher & Environm Res Inc, Lexington, MA 02421 USA. [Wen, D.; Lin, J.] Univ Waterloo, Dept Earth & Environm Sci, Waterloo, ON N2L 3G1, Canada. [Fischer, M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Gourdji, SM (reprint author), Stanford Univ, Dept Environm Earth Syst Sci, Stanford, CA 94305 USA. EM sgourdji@stanford.edu RI Andrews, Arlyn/K-3427-2012; Yadav, Vineet/A-1313-2014 FU NASA ROSES [NNX06AE84G]; NASA; Office of Biological and Environmental Research of the US Department of Energy [DE-AC02-05CH11231]; National Science Foundation [ATM-0836153] FX This work was supported by NASA ROSES Grant # NNX06AE84G, "Constraining North American Fluxes of Carbon Dioxide and Inferring Their Spatiotemporal Covariances through Assimilation of Remote Sensing and Atmospheric Data in a Geostatistical Framework", and a NASA Earth System Science Fellowship (awarded to S. Gourdji).; Collection and processing of CO2 data from the ARM tower was supported by the Office of Biological and Environmental Research of the US Department of Energy under contract DE-AC02-05CH11231 as part of the Atmospheric Radiation Measurement Program. Other data providers (not listed as co-authors) include Doug Worthy of Environment Canada for the Canadian continuous measurement sites and Bill Munger from Harvard University for the Harvard Forest CO2 data.; The WRF-STILT development at AER has been funded by the National Science Foundation Atmospheric Chemistry Program (grant # ATM-0836153). We thank Steve Wofsy and Christoph Gerbig for their continuing contributions to the STILT model development. The WRF and STILT runs described in this paper have been made possible by access to NASA's high-end computing resources, and we thank the personnel at the NASA Ames supercomputing facility for technical assistance. NR 105 TC 44 Z9 44 U1 4 U2 45 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1726-4170 EI 1726-4189 J9 BIOGEOSCIENCES JI Biogeosciences PY 2012 VL 9 IS 1 BP 457 EP 475 DI 10.5194/bg-9-457-2012 PG 19 WC Ecology; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA 891PL UT WOS:000300229000031 ER PT J AU Donn, M Selkowitz, S Bordass, B AF Donn, Michael Selkowitz, Steve Bordass, Bill TI The building performance sketch SO BUILDING RESEARCH AND INFORMATION LA English DT Article DE building information models; buildings; design process; design tools; early design; energy efficiency; feedback; performance simulation; post-occupancy evaluation (PoE) ID DAYLIGHT PERFORMANCE; DESIGN AB A new approach to the creation of design tools is proposed that addresses the real information needs of designers in the early stages of design of non-residential buildings. Traditional simplified design tools are typically too limited to be of much use, even in conceptual design. The proposal is to provide access to the power of detailed simulation tools at a stage in design when little is known about the final building, but at a stage also when the freedom to explore options is greatest and the ability to improve the design is greatest. The concept of the building performance sketch forms the basis of the proposed design tool. It was derived from consultation with design analysis teams as part of the development of the COMFEN tool for fenestration design. Tools like COMFEN are explored to understand how they were shaped by consultation and how requests from these teams for real-world relevance might shape such tools in the future. The simulation process can effectively utilize some of the as-built, as-occupied and as-managed lessons on behaviours and technical outcomes from the Post-occupancy Evaluation (PoE) of buildings. C1 [Donn, Michael] Victoria Univ Wellington, Ctr Bldg Performance Res, Wellington, New Zealand. [Selkowitz, Steve] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Bldg Technol Dept, Berkeley, CA 94720 USA. [Bordass, Bill] Usable Bldg Trust, London NW1 8JJ, England. RP Donn, M (reprint author), Victoria Univ Wellington, Ctr Bldg Performance Res, POB 600, Wellington, New Zealand. EM michael.donn@vuw.ac.nz; seselkowitz@lbl.gov; bilbordass@aol.com NR 71 TC 4 Z9 4 U1 1 U2 12 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0961-3218 J9 BUILD RES INF JI Build. Res. Informat. PY 2012 VL 40 IS 2 BP 186 EP 208 DI 10.1080/09613218.2012.655070 PG 23 WC Construction & Building Technology SC Construction & Building Technology GA 911FU UT WOS:000301703500005 ER PT J AU Baer, MR Gartling, DK DesJardin, PE AF Baer, M. R. Gartling, D. K. DesJardin, P. E. TI Probabilistic models for reactive behaviour in heterogeneous condensed phase media SO COMBUSTION THEORY AND MODELLING LA English DT Article DE heterogeneous combustion; explosives/propellants/pyrotechnics; modelling; pdf theory ID DENSITY-FUNCTION APPROACH; SEPARATED 2-PHASE FLOWS; PDF METHODS; SIMULATION; MESOSCALE; TRANSITION; SCALAR; STATE AB This work presents statistically-based models to describe reactive behaviour in heterogeneous energetic materials. Mesoscale effects are incorporated in continuum-level reactive flow descriptions using probability density functions (pdfs) that are associated with thermodynamic and mechanical states. A generalised approach is presented that includes multimaterial behaviour by treating the volume fraction as a random kinematic variable. Model simplifications are then sought to reduce the complexity of the description without compromising the statistical approach. Reactive behaviour is first considered for non-deformable media having a random temperature field as an initial state. A pdf transport relationship is derived and an approximate moment approach is incorporated in finite element analysis to model an example application whereby a heated fragment impacts a reactive heterogeneous material which leads to a delayed cook-off event. Modelling is then extended to include deformation effects associated with shock loading of a heterogeneous medium whereby random variables of strain, strain-rate and temperature are considered. A demonstrative mesoscale simulation of a non-ideal explosive is discussed that illustrates the joint statistical nature of the strain and temperature fields during shock loading to motivate the probabilistic approach. This modelling is derived in a Lagrangian framework that can be incorporated in continuum-level shock physics analysis. Future work will consider particle-based methods for a numerical implementation of this modelling approach. C1 [Baer, M. R.; Gartling, D. K.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [DesJardin, P. E.] SUNY Buffalo, Dept Mech & Aerosp Engn, Buffalo, NY 14260 USA. RP Baer, MR (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mrbaer@sandia.gov FU DoD/DOE MOU; Sandia National Laboratories Engineering Sciences Research Foundation (ESRF); United States Department of Energy [DE-AC04-94AL85000] FX Support for this work has been provided by the DoD/DOE MOU Joint Munitions (JMP/TCG1) program, Accelerated Strategic Computing (ASC) and the Sandia National Laboratories Engineering Sciences Research Foundation (ESRF). Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94AL85000. NR 32 TC 5 Z9 5 U1 1 U2 10 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1364-7830 J9 COMBUST THEOR MODEL JI Combust. Theory Model. PY 2012 VL 16 IS 1 BP 75 EP 106 DI 10.1080/13647830.2011.606916 PG 32 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Mathematics, Interdisciplinary Applications SC Thermodynamics; Energy & Fuels; Engineering; Mathematics GA 911KC UT WOS:000301714700005 ER PT J AU Debusschere, BJ Marzouk, YM Najm, HN Rhoads, B Goussis, DA Valorani, M AF Debusschere, Bert J. Marzouk, Youssef M. Najm, Habib N. Rhoads, Blane Goussis, Dimitris A. Valorani, Mauro TI Computational singular perturbation with non-parametric tabulation of slow manifolds for time integration of stiff chemical kinetics SO COMBUSTION THEORY AND MODELLING LA English DT Article DE chemical kinetics; computational singular perturbation; slow manifold; non-parametric regression; nearest neighbors; kd-trees ID COMBUSTION SYSTEMS; MODEL-REDUCTION; REACTING FLOW; CHEMISTRY; CSP; MECHANISMS; ALGORITHM; SIMPLIFICATION; IMPLEMENTATION; DECOMPOSITION AB This paper presents a novel tabulation strategy for the adaptive numerical integration of chemical kinetics using the computational singular perturbation (CSP) method. The strategy stores and reuses CSP quantities required to filter out fast dissipative processes, resulting in a non-stiff chemical source term. In particular, non-parametric regression on low-dimensional slow invariant manifolds (SIMs) in the chemical state space is used to approximate the CSP vectors spanning the fast chemical subspace and the associated fast chemical time-scales. The relevant manifold and its dimension varies depending on the local number of exhausted modes at every location in the chemical state space. Multiple manifolds are therefore tabulated, corresponding to different numbers of exhausted modes (dimensions) and associated radical species. Non-parametric representations are inherently adaptive, and rely on efficient approximate-nearest-neighbor queries. As the CSP information is only a function of the non-radical species in the system and has relatively small gradients in the chemical state space, tabulation occurs in a lower-dimensional state space and at a relatively coarse level, thereby improving scalability to larger chemical mechanisms. The approach is demonstrated on the simulation of homogeneous constant pressure H-2-air and CH4-air ignition, over a range of initial conditions. For CH4-air, results are shown that outperform direct implicit integration of the stiff chemical kinetics while maintaining good accuracy. C1 [Debusschere, Bert J.; Najm, Habib N.] Sandia Natl Labs, Livermore, CA 94551 USA. [Marzouk, Youssef M.] MIT, Cambridge, MA 02139 USA. [Rhoads, Blane] Univ Calif Santa Barbara, Santa Barbara, CA 93106 USA. [Goussis, Dimitris A.] Natl Tech Univ Athens, Athens, Greece. [Valorani, Mauro] Univ Roma La Sapienza, Rome, Italy. RP Debusschere, BJ (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM bjdebus@sandia.gov OI VALORANI, Mauro/0000-0002-8260-6297 FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES); Lockheed Martin Corporation; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Italian Ministry of University and Research (MIUR) FX This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), SciDAC Computational Chemistry Program. 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. M. V. thanks the Italian Ministry of University and Research (MIUR) for the support to this research. The authors also thank Dr. Michael Frenklach for stimulating discussions on the subject matter. NR 50 TC 4 Z9 4 U1 0 U2 4 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1364-7830 J9 COMBUST THEOR MODEL JI Combust. Theory Model. PY 2012 VL 16 IS 1 BP 173 EP 198 DI 10.1080/13647830.2011.596575 PG 26 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Mathematics, Interdisciplinary Applications SC Thermodynamics; Energy & Fuels; Engineering; Mathematics GA 911KC UT WOS:000301714700008 ER PT J AU Luo, ZY Plomer, M Lu, TF Som, S Longman, DE AF Luo, Zhaoyu Plomer, Max Lu, Tianfeng Som, Sibendu Longman, Douglas E. TI A reduced mechanism for biodiesel surrogates with low temperature chemistry for compression ignition engine applications SO COMBUSTION THEORY AND MODELLING LA English DT Article DE mechanism reduction; biodiesel; auto-ignition; low temperature chemistry; compression-ignition engine simulation ID CHEMICAL KINETIC MECHANISMS; PRINCIPAL COMPONENT ANALYSIS; GENERAL-ANALYSIS; METHANE OXIDATION; METHYL DECANOATE; N-HEPTANE; REDUCTION; CSP; COMBUSTION; MODEL AB Biodiesel is a promising alternative fuel for compression ignition (CI) engines. It is a renewable energy source that can be used in these engines without significant alteration in design. The detailed chemical kinetics of biodiesel is however highly complex. In the present study, a skeletal mechanism with 123 species and 394 reactions for a tri-component biodiesel surrogate, which consists of methyl decanoate, methyl 9-decanoate and n-heptane was developed for simulations of 3-D turbulent spray combustion under engine-like conditions. The reduction was based on an improved directed relation graph (DRG) method that is particularly suitable for mechanisms with many isomers, followed by isomer lumping and DRG-aided sensitivity analysis (DRGASA). The reduction was performed for pressures from 1 to 100 atm and equivalence ratios from 0.5 to 2 for both extinction and ignition applications. The initial temperatures for ignition were from 700 to 1800 K. The wide parameter range ensures the applicability of the skeletal mechanism under engine-like conditions. As such the skeletal mechanism is applicable for ignition at both low and high temperatures. Compared with the detailed mechanism that consists of 3299 species and 10806 reactions, the skeletal mechanism features a significant reduction in size while still retaining good accuracy and comprehensiveness. The validations of ignition delay time, flame lift-off length and important species profiles were also performed in 3-D engine simulations and compared with the experimental data from Sandia National Laboratories under CI engine conditions. C1 [Luo, Zhaoyu; Plomer, Max; Lu, Tianfeng] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA. [Som, Sibendu; Longman, Douglas E.] Argonne Natl Lab, Transportat Technol Res & Dev Ctr, Argonne, IL 60439 USA. RP Luo, ZY (reprint author), Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA. EM luozy@engr.uconn.edu RI Lu, Tianfeng/D-7455-2014; Luo, Zhaoyu/P-2175-2014 OI Lu, Tianfeng/0000-0001-7536-1976; FU Argonne, a US Department of Energy Office of Science Laboratory [DE-AC02-06CH11357]; National Science Foundation [0904771] FX The work at University of Connecticut was supported by the National Science Foundation under Grant 0904771. 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.; The submitted manuscript has been created by UChicago Argonne, LLC, operator of Argonne National Laboratory (Argonne). Argonne, a US Department of Energy Office of Science Laboratory, is operated under Contract No. DE-AC02-06CH11357. The US 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 70 TC 14 Z9 14 U1 1 U2 14 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1364-7830 J9 COMBUST THEOR MODEL JI Combust. Theory Model. PY 2012 VL 16 IS 2 BP 369 EP 385 DI 10.1080/13647830.2011.631034 PG 17 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Mathematics, Interdisciplinary Applications SC Thermodynamics; Energy & Fuels; Engineering; Mathematics GA 911KM UT WOS:000301715700008 ER PT J AU Tan, JC Jain, P Cheetham, AK AF Tan, Jin-Chong Jain, Prashant Cheetham, Anthony K. TI Influence of ligand field stabilization energy on the elastic properties of multiferroic MOFs with the perovskite architecture SO DALTON TRANSACTIONS LA English DT Article ID INORGANIC-ORGANIC FRAMEWORK; ZEOLITIC IMIDAZOLATE FRAMEWORKS; EFFECTIVE IONIC RADII; MECHANICAL-PROPERTIES; PHASE-TRANSITION; ANISOTROPY; NANOINDENTATION; HARDNESS; CRYSTAL; FORMATE AB We report the mechanical properties of four isostructural metal-organic frameworks (MOFs) that adopt the ABX(3) perovskite topology: [(CH3)(2)NH2]M(HCOO)(3), where M = divalent Mn, Co, Ni, and Zn. Their Young's moduli were measured via single-crystal nanoindentation. We show that the mechanical stability of such isostructural frameworks with octahedral coordination increases with greater ligand field stabilization energy (LFSE). C1 [Tan, Jin-Chong; Cheetham, Anthony K.] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England. [Jain, Prashant] Los Alamos Natl Lab, Los Alamos, NM USA. RP Tan, JC (reprint author), Univ Cambridge, Dept Mat Sci & Met, Pembroke St, Cambridge CB2 3QZ, England. EM jct33@cam.ac.uk; prashant@lanl.gov; akc30@cam.ac.uk RI Jain, Prashant/C-8135-2009; Tan, Jin-Chong/A-9378-2010 OI Tan, Jin-Chong/0000-0002-5770-408X FU European Research Council (ERC) [227781] FX The authors are grateful to the European Research Council (ERC Grant No. 227781) for financial support. We would like to thank Dr A. Thirumurugan for useful discussions and Dr Monica Kosa for additional correlations that appear in Fig. S2.dagger NR 38 TC 33 Z9 33 U1 5 U2 71 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 J9 DALTON T JI Dalton Trans. PY 2012 VL 41 IS 14 BP 3949 EP 3952 DI 10.1039/c2dt12300b PG 4 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 908MW UT WOS:000301495500018 PM 22302017 ER PT J AU Perry, HP Gagnon, KJ Law, J Teat, S Clearfield, A AF Perry, Houston P. Gagnon, Kevin J. Law, Justin Teat, Simon Clearfield, Abraham TI Divalent metal phosphonate coordination polymers constructed from a dipiperidine-based bisphosphonate ligand SO DALTON TRANSACTIONS LA English DT Article ID CRYSTAL-STRUCTURES; 3-DIMENSIONAL STRUCTURES; HYDROTHERMAL SYNTHESIS; FRAMEWORKS; ZINC; PHOSPHONOCARBOXYLATE; PYRIDYLPHOSPHONATES; AMINOPHOSPHONATES; CLUSTERS; ROUTE AB The ligand 4,4'-dipiperidine-N,N'-bis(methylenephosphonic acid), H4L, has been reacted with divalent metal salts under solvothermal conditions to yield seven new metal phosphonate coordination polymers. The compounds have been characterized by elemental analyses and their structures determined by single-crystal X-ray diffraction. Zn-2(L)(H2O)(2) and Co-2(L)(H2O)(2) have (different) layered structures, while Mn-2(L)(H2O)(3) has a chain motif. In these compounds, the N atoms of the ligand bind to the metal ions. alpha-Co2Cl2(H2L), formed from CoCl2 center dot 6H(2)O and H4L in ethanol, is also layered but the N atoms of the ligand are protonated. The Co atoms are tetrahedral, coordinated by three phosphonate oxygen atoms and a chloride ion. A polymorph of this compound, beta-Co2Cl2(H2L), was obtained from a mixed ionic liquid under microwave irradiation. The primary difference between the polymorphs is the orientation of the phosphonate group relative to the dipiperidine. When reacted hydrothermally with (SnC2O4)-C-II, H4L partially decomposes, producing phosphate ions which are incorporated into the structure of Sn6O2(H2L) (PO4)(2)center dot 4H(2)O. In this compound, the N atoms of the ligand are protonated, and two oxide anions are incorporated for charge balance. A second phase is obtained from the same reaction, which was determined to be Sn7O(L)(3). This compound has a layered structure which contains relatively large voids within the inorganic portion of the layer. These structures are discussed, as well as factors influencing the state of protonation in the final compounds. The choice of solvent and temperature were found to have a significant influence on the type of structure obtained. C1 [Perry, Houston P.; Gagnon, Kevin J.; Law, Justin; Clearfield, Abraham] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA. [Teat, Simon] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Perry, HP (reprint author), Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA. EM hpperry@gmail.com RI Gagnon, Kevin/C-1247-2009; Clearfield, Abraham/D-4184-2015 OI Clearfield, Abraham/0000-0001-8318-8122 FU National Science Foundation [DMR-0652166, DGE-0750732]; Robert A. Welch Foundation [A0673]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors thankfully acknowledge the National Science Foundation (Grants DMR-0652166 and DGE-0750732) and the Robert A. Welch Foundation (Grant A0673) for financial 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 42 TC 17 Z9 17 U1 1 U2 33 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 J9 DALTON T JI Dalton Trans. PY 2012 VL 41 IS 14 BP 3985 EP 3994 DI 10.1039/c2dt11986b PG 10 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 908MW UT WOS:000301495500023 PM 22373939 ER PT J AU Gagnon, KJ Prosvirin, AV Dunbar, KR Teat, SJ Clearfield, A AF Gagnon, Kevin J. Prosvirin, Andrey V. Dunbar, Kim R. Teat, Simon J. Clearfield, Abraham TI Hydro-ionothermal syntheses, crystal structures, and properties of five new divalent metal iminophosphonates SO DALTON TRANSACTIONS LA English DT Article ID ORGANIC FRAMEWORKS; MAGNETIC-PROPERTIES; IMINO-BIS(METHYLPHOSPHONIC ACID); GIANT PORES; PHOSPHONATES; DIPHOSPHONATES; LIGAND; ORGANOPHOSPHONATE; BISPHOSPHONATE; CHEMISTRY AB The use of a moderately hydrophobic ionic liquid, 1-butyl-2,3-dimethylimidazolium tetrafluoroborate ([BdMIM][BF4]), as a cosolvent with water, has been investigated in the synthesis of metal phosphonates. This hydro-ionothermal synthesis has been carried out through a systematic combinatorial investigation of several divalent metal chlorides and two related ligands, iminobis(methylphosphonic acid) and N-methyliminiobis(methylphosphonic acid). These reactions resulted in five new divalent metal phosphonates. We present here the synthetic techniques utilized as well as the X-ray structures and characteristic properties of each of these compounds. Co(HO3PCH2NH2CH2PO3H)(2), (1), consists of sheets that are hydrogen bonded together by pairs of P-O center dot center dot center dot H groups. Co(H2O)(2)(HO3PCH2NH2CH2PO3H) 2, (2), consists of chains that are connected through an extensive network of hydrogen bonds. Co (HO3PCH2NH(CH3)CH2PO3H)(2), (3), is made up of sheets that are hydrogen bonded together by pairing P-O center dot center dot center dot H interactions. Zn-3(O3PCH2NH2CH2PO3)(2), (4), is isostructural to a previously reported cobalt compound which is a non-porous 3-dimensional network. CuClPO3CH2NH2CH3, (5), formed as a result of an in situ N-C bond cleavage. Ladders built of Cu-O-P-O 8-membered rings are crosslinked by bridging chloride atoms to form sheets. 1, 3, 4 and 5 have been synthesized using the hydrophobic ionic liquid 1-butyl-2,3-dimethylimidazolium tetrafluoroborate ([BdMIM][BF4]) with water as a cosolvent, while 2 has been synthesized from identical conditions in the absence of the [BdMIM][BF4]. We also report the microwave assisted hydro-ionothermal synthesis of the known polymorph of 2, Co(H2O)(2)(HO3PCH2NH2CH2PO3H)(2), (6), synthesized in two hours providing high quality crystals in good yield. The compounds have been characterized by thermogravimetric analysis and IR spectroscopy, and their magnetic properties have been investigated. C1 [Gagnon, Kevin J.; Prosvirin, Andrey V.; Dunbar, Kim R.; Clearfield, Abraham] Texas A&M Univ, Dept Chem, College Stn, TX 77840 USA. [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Gagnon, KJ (reprint author), Texas A&M Univ, Dept Chem, College Stn, TX 77840 USA. EM kgagnon@mail.chem.tamu.edu; SJTeat@lbl.gov RI Gagnon, Kevin/C-1247-2009; Dunbar, Kim/B-6488-2015; Clearfield, Abraham/D-4184-2015 OI Dunbar, Kim/0000-0001-5728-7805; Clearfield, Abraham/0000-0001-8318-8122 FU National Science Foundation [DMR-0652166, HRD-0832993, DGE-0750732]; Robert A. Welch Foundation [A0673, A-1449]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors thankfully acknowledge the National Science Foundation (Grants DMR-0652166, HRD-0832993, and DGE-0750732) and the Robert A. Welch Foundation to A. Clearfield (Grant A0673) and K. R. Dunbar (A-1449) for financial 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. The authors would also like to thank Dr. Nattami Bhuvanesh for his help with the powder X-ray diffraction. NR 57 TC 10 Z9 10 U1 1 U2 24 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 J9 DALTON T JI Dalton Trans. PY 2012 VL 41 IS 14 BP 3995 EP 4006 DI 10.1039/c2dt11907b PG 12 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 908MW UT WOS:000301495500024 PM 22362359 ER PT J AU Allan, PK Wheatley, PS Aldous, D Mohideen, MI Tang, C Hriljac, JA Megson, IL Chapman, KW De Weireld, G Vaesen, S Morris, RE AF Allan, Phoebe K. Wheatley, Paul S. Aldous, David Mohideen, M. Infas Tang, Chiu Hriljac, Joseph A. Megson, Ian L. Chapman, Karena W. De Weireld, Guy Vaesen, Sebastian Morris, Russell E. TI Metal-organic frameworks for the storage and delivery of biologically active hydrogen sulfide SO DALTON TRANSACTIONS LA English DT Article ID PRESSURE GAS-ADSORPTION; CARBON-MONOXIDE; NITRIC-OXIDE; TEMPERATURE; MECHANISM; RELEASE; SITES; NO AB Hydrogen sulfide is an extremely toxic gas that is also of great interest for biological applications when delivered in the correct amount and at the desired rate. Here we show that the highly porous metal-organic frameworks with the CPO-27 structure can bind the hydrogen sulfide relatively strongly, allowing the storage of the gas for at least several months. Delivered gas is biologically active in preliminary vasodilation studies of porcine arteries, and the structure of the hydrogen sulfide molecules inside the framework has been elucidated using a combination of powder X-ray diffraction and pair distribution function analysis. C1 [Allan, Phoebe K.; Wheatley, Paul S.; Aldous, David; Mohideen, M. Infas; Morris, Russell E.] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland. [Tang, Chiu] Diamond Light Source, Didcot OX11 0DE, Oxon, England. [Hriljac, Joseph A.] Univ Birmingham, Sch Chem Sci, Birmingham B15 2TT, W Midlands, England. [Megson, Ian L.] Univ Highlands and Islands, Free Radical Res Facil, Inverness IV2 3BL, Scotland. [Chapman, Karena W.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [De Weireld, Guy; Vaesen, Sebastian] Univ Mons, Lab Thermodynam, Fac Polytech, B-7000 Mons, Belgium. RP Morris, RE (reprint author), Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland. EM rem1@st-andrews.ac.uk RI Chapman, Karena/G-5424-2012; Megson, Ian/K-2195-2012; Morris, Russell/G-4285-2010; OI Megson, Ian/0000-0001-8287-2459; Morris, Russell/0000-0001-7809-0315; Vaesen, Sebastien/0000-0002-0823-9564 FU U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; EPSRC FX Work performed at Argonne and use of the Advanced Photon Source were supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We thank the EPSRC for funding. R.E.M. is a Royal Society Industrial Fellow. NR 41 TC 47 Z9 47 U1 1 U2 57 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 J9 DALTON T JI Dalton Trans. PY 2012 VL 41 IS 14 BP 4060 EP 4066 DI 10.1039/c2dt12069k PG 7 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 908MW UT WOS:000301495500032 PM 22378060 ER PT J AU Queen, WL Bloch, ED Brown, CM Hudson, MR Mason, JA Murray, LJ Ramirez-Cuesta, AJ Peterson, VK Long, JR AF Queen, Wendy L. Bloch, Eric D. Brown, Craig M. Hudson, Matthew R. Mason, Jarad A. Murray, Leslie J. Ramirez-Cuesta, Anibal Javier Peterson, Vanessa K. Long, Jeffrey R. TI Hydrogen adsorption in the metal-organic frameworks Fe-2(dobdc) and Fe-2(O-2)(dobdc) SO DALTON TRANSACTIONS LA English DT Article ID HIGH H-2 ADSORPTION; HIGH-CAPACITY; COORDINATION POLYMER; CATALYTIC-PROPERTIES; MOLECULAR-HYDROGEN; NEUTRON-SCATTERING; SITES; STORAGE; IRON(III); CENTERS AB The hydrogen storage properties of Fe-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate) and an oxidized analog, Fe-2(O-2)(dobdc), have been examined using several complementary techniques, including low-pressure gas adsorption, neutron powder diffraction, and inelastic neutron scattering. These two metal-organic frameworks, which possess one-dimensional hexagonal channels decorated with unsaturated iron coordination sites, exhibit high initial isosteric heats of adsorption of -9.7(1) and -10.0 (1) kJ mol(-1), respectively. Neutron powder diffraction has allowed the identification of three D-2 binding sites within the two frameworks, with the closest contacts corresponding to Fe-D-2 separations of 2.47(3) and 2.53(5) angstrom, respectively. Inelastic neutron scattering spectra, obtained from p-H-2 (para-H-2) and D-2-pH(2) mixtures adsorbed in Fe-2(dobdc), reveal weak interactions between two neighboring adsorption sites, a finding that is in opposition to a previous report of possible 'pairing' between neighboring H-2 molecules. C1 [Queen, Wendy L.; Brown, Craig M.; Hudson, Matthew R.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Queen, Wendy L.; Bloch, Eric D.; Mason, Jarad A.; Murray, Leslie J.; Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Queen, Wendy L.; Bloch, Eric D.; Mason, Jarad A.; Murray, Leslie J.; Long, Jeffrey R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Brown, Craig M.; Peterson, Vanessa K.] Australian Nucl Sci & Technol Org, Bragg Inst, Menai, NSW 2234, Australia. [Hudson, Matthew R.] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. [Murray, Leslie J.] Univ Florida, Dept Chem, Gainesville, FL 32611 USA. [Ramirez-Cuesta, Anibal Javier] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England. RP Brown, CM (reprint author), NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. EM craig.brown@nist.gov; jrlong@berkeley.edu RI Brown, Craig/B-5430-2009; Ramirez-Cuesta, Timmy/A-4296-2010; OI Brown, Craig/0000-0002-9637-9355; Ramirez-Cuesta, Timmy/0000-0003-1231-0068; Queen, Wendy/0000-0002-8375-2341; Murray, Leslie/0000-0002-1568-958X FU Department of Energy [DE-AC02-05CH11231]; Office of Energy Efficiency and Renewable Energy (EERE); NIST/NRC; National Science Foundation FX This research was funded by was funded by the Department of Energy under Contract No. DE-AC02-05CH11231. In addition, work at NIST was partially supported by the Office of Energy Efficiency and Renewable Energy (EERE). We acknowledge fellowship support for W.L.Q. from the NIST/NRC Fellowship Program and for J.A.M. from the National Science Foundation. We thank Prof. C. J. Kepert for the use of an inert atmosphere glovebox, and M. Kibble and C. Goodway from ISIS for their help in gas loading experiments performed on TOSCA. We are also grateful to the neutron scattering facilities, ISIS, ANSTO, and NIST NCNR, for allocating the beamtime necessary to carry out these experiments. NR 62 TC 43 Z9 43 U1 1 U2 55 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 2012 VL 41 IS 14 BP 4180 EP 4187 DI 10.1039/c2dt12138g PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 908MW UT WOS:000301495500046 PM 22371265 ER PT J AU Ramsey, SD Kamm, JR Bolstad, JH AF Ramsey, Scott D. Kamm, James R. Bolstad, John H. TI The Guderley problem revisited SO INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS LA English DT Article DE compressible flow; shock waves; exact fluid flow solution; convergent flow; code verification ID CONVERGING SHOCK-WAVES; HYDRODYNAMICS EQUATIONS; IMPLODING SHOCKS; GAS; PROPAGATION AB The self-similar converging-diverging shock wave problem introduced by Guderley in 1942 has been the source of considerable mathematical and physical interest. We investigate a novel application of the Guderley solution as a unique and challenging code verification test problem for compressible flow algorithms; this effort requires a unified understanding of the problem's mathematical and computational subtleties. Hence, we review the simplifications and group invariance properties that reduce the compressible flow equations for a polytropic gas to two coupled nonlinear eigenvalue problems: the first for the similarity exponent in the converging regime, and the second for a trajectory multiplier in the diverging regime. The information we provide, together with previously published material, gives a complete description of the computational steps required to construct a semi-analytic Guderley solution. We employ the problem in a quantitative code verification analysis of a cell-centred, finite volume, Eulerian compressible flow algorithm. Lastly, in appended material, we introduce a new approximation for the similarity exponent, which may prove useful in the future construction of certain semi-analytic Guderley solutions. C1 [Ramsey, Scott D.] Los Alamos Natl Lab, X Computat Phys Div, Los Alamos, NM 87545 USA. [Kamm, James R.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Ramsey, SD (reprint author), Los Alamos Natl Lab, X Computat Phys Div, POB 1663, Los Alamos, NM 87545 USA. EM ramsey@lanl.gov FU United States Department of Energy by Los Alamos National Security, LLC, at Los Alamos National Laboratory [DE-AC52-06NA25396]; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; US Department of Energy FX This work was performed under the auspices of the United States Department of Energy by Los Alamos National Security, LLC, at Los Alamos National Laboratory under contract DE-AC52-06NA25396, and at Sandia National Laboratories, a multi-programme laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin company, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SDR and JRK acknowledge the support of the US Department of Energy Advanced Strategic Computing Program Verification Project under project leaders J. Brock and F. Hemez. The authors thank M. Clover, J. Grove, G. Hutchens, W. Rider and T. Trucano for valuable insights on these topics, and acknowledge the helpful comments of the anonymous reviewers. NR 66 TC 3 Z9 4 U1 0 U2 5 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1061-8562 J9 INT J COMPUT FLUID D JI Int. J. Comput. Fluid Dyn. PY 2012 VL 26 IS 2 BP 79 EP 99 DI 10.1080/10618562.2011.647768 PG 21 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA 912JX UT WOS:000301795400001 ER PT S AU Fishman, RS AF Fishman, R. S. BE Atanasov, M Daul, C TregennaPiggott, PLW TI Jahn-Teller Transitions in the Fe(II)Fe(III) Bimetallic Oxalates SO VIBRONIC INTERACTIONS AND THE JAHN-TELLER EFFECT: THEORY AND APPLICATIONS SE Progress in Theoretical Chemistry and Physics LA English DT Proceedings Paper CT 20th International Conference on the Jahn-Teller effect CY AUG 16-20, 2010 CL Fribourg, SWITZERLAND ID MIXED-VALENCY FERRIMAGNET; MAGNETIC-POLE REVERSALS; TANG,G. ET-AL.; ORGANIC CATION; LATTICE; ORDER; MN; FE AB Because the orbital angular momentum L-z(cf) on the Fe(II) sites of the Fe(II) Fe(III) bimetallic oxalates is incompletely quenched by the crystal field, the spin-orbit coupling competes with the Jahn-Teller (JT) distortion energy. The value of L-z(cf) depends on the cation between the bimetallic layers. When L-z(cf) is sufficiently small, the open honeycomb lattice of each bimetallic layer is distorted at all temperatures below the JT transition temperature. But in a range of L-z(cf), the lattice is only distorted between lower and upper JT transition temperatures, T-JT((l)) and T-JT((u)). For some cations, L-z(cf) may exceed the threshold required for the cancellation of the moments on the Fe(II) and Fe(III) sublattices at a temperature T-comp below the transition temperature T-c. Using elastic constants obtained from compounds that exhibit magnetic compensation, we find that T-JT((l)) always lies between T-comp and T-c and that T-JT((u)) always lies above T-c. C1 Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Fishman, RS (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM fishmanrs@ornl.gov RI Fishman, Randy/C-8639-2013 NR 25 TC 0 Z9 0 U1 0 U2 2 PU SPRINGER PI DORDRECHT PA PO BOX 17, 3300 AA DORDRECHT, NETHERLANDS SN 1567-7354 BN 978-94-007-2384-9 J9 PROG THEOR CHEM PHYS PY 2012 VL 23 BP 317 EP 326 DI 10.1007/978-94-007-2384-9_17 PG 10 WC Chemistry, Physical; Physics, Multidisciplinary SC Chemistry; Physics GA BZF19 UT WOS:000301335800017 ER PT J AU Ou, MJY AF Ou, Miao-Jung Y. TI On nonstandard Pade approximants suitable for effective properties of two-phase composite materials SO APPLICABLE ANALYSIS LA English DT Article DE effective properties of composites; microstructure; spectral functions; nonstandard Pade approximants; Stieltjes functions; inverse homogenization ID EFFECTIVE MODULI; BOUNDS; CONTINUATION; PARAMETERS; MARKOV AB This article investigates the existence of the nonstandard Pade approximants introduced by Cherkaev and Zhang [D.-L. Zhang and E. Cherkaev, Reconstruction of spectral function from effective permittivity of a composite material using rational function approximations, J. Comput. Phys. 228 (2009), pp. 5390-5409] for approximating the spectral function of composites from effective properties at different frequencies. The spectral functions contain information on microstructure of composites. Since this reconstruction problem is ill-posed Cherkaev [Inverse homogenization for evaluation of effective properties of a mixture, Inverse Probl. 17 (2001), pp. 1203-1218], the well-performed Pade approach is noteworthy and deserves further investigations. In this article, we validate the assumption that the effective dielectric component of interest of all two-phase composites can be approximated by Pade approximants whose denominator has nonzero power one term. We refer to this as the nonstandard Pade approximant, in contrast to the standard approximants whose denominators have nonzero constant terms. For composites whose spectral function assumes infinitely many different values such as the checkerboard microstructure, the proof is carried by using classical results for Markov-Stieltjes functions (also referred to as Stieltjes functions) Golden and Papanicolaou [Bounds on effective parameters of heterogeneous media by analytic continuation, Commun. Math. Phys. 90 (1983), pp. 473-491] and Cherkaev and Ou [Dehomogenization: Reconstruction of moments of the spectral measure of the composite, Inverse Probl. 24 (2008), p. 065008]. However, it is well-known that spectral functions for microstructure such as rank-n laminates assume only finitely many different values, i.e. the measure in the Markov-Stieltjes function is supported at only finitely many points. For this case, we cannot find any existence results for nonstandard Pade approximants in the literature. The proof for this case is the focus of this article. It is done by utilizing a special product decomposition of the coefficient matrix of the Pade system. The results in this article can be considered as an extension of the Pade theory for Markov-Stieltjes functions whose spectral function take infinitely many different values to those taking only finitely many values. In the literature, the latter is usually excluded from the definition of Markov-Stieltjes functions because they correspond to rational functions, hence convergence of their Pade approximants is trivial. However, from an inverse problem point of view, we need to assure both the existence and convergence of the nonstandard Pade approximants, for all microstructures. The results in this article provide a mathematical foundation for applying the Pade approach for reconstructing the spectral functions of composites whose microstructure is not a priori known. C1 Oak Ridge Natl Lab, UT Joint Inst Computat Sci, Oak Ridge, TN 37831 USA. RP Ou, MJY (reprint author), Oak Ridge Natl Lab, UT Joint Inst Computat Sci, Oak Ridge, TN 37831 USA. EM mou@utk.edu FU ARRA-NSF [DMS-0920852] FX The author would like to thank E. Cherkaev and D. Zhang for bringing to her attention the problem regarding the existence of nonstandard Pade approximants for IRF. This research is partially sponsored by the ARRA-NSF Mathematical Biology Grant DMS-0920852. NR 10 TC 1 Z9 1 U1 0 U2 4 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0003-6811 J9 APPL ANAL JI Appl. Anal. PY 2012 VL 91 IS 1 BP 173 EP 187 DI 10.1080/00036811.2010.541449 PG 15 WC Mathematics, Applied SC Mathematics GA 909SL UT WOS:000301584700010 ER PT J AU Guennou, L Adami, C Da Rocha, C Durret, F Ulmer, MP Allam, S Basa, S Benoist, C Biviano, A Clowe, D Gavazzi, R Halliday, C Ilbert, O Johnston, D Just, D Kron, R Kubo, JM Le Brun, V Marshall, P Mazure, A Murphy, KJ Pereira, DNE Rabaca, CR Rostagni, F Rudnick, G Russeil, D Schrabback, T Slezak, E Tucker, D Zaritsky, D AF Guennou, L. Adami, C. Da Rocha, C. Durret, F. Ulmer, M. P. Allam, S. Basa, S. Benoist, C. Biviano, A. Clowe, D. Gavazzi, R. Halliday, C. Ilbert, O. Johnston, D. Just, D. Kron, R. Kubo, J. M. Le Brun, V. Marshall, P. Mazure, A. Murphy, K. J. Pereira, D. N. E. Rabaca, C. R. Rostagni, F. Rudnick, G. Russeil, D. Schrabback, T. Slezak, E. Tucker, D. Zaritsky, D. TI Intracluster light in clusters of galaxies at redshifts 0.4 < z < 0.8 SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE galaxies: clusters: intracluster medium; galaxies: clusters: general ID DIGITAL SKY SURVEY; COMA CLUSTER; DIFFUSE LIGHT; PHOTOMETRIC REDSHIFTS; VELOCITY DISPERSIONS; VIRGO-CLUSTER; SURVEY EDISCS; BAND; SUBSTRUCTURE; SPECTROSCOPY AB Context. The study of intracluster light (ICL) can help us to understand the mechanisms taking place in galaxy clusters, and to place constraints on the cluster formation history and physical properties. However, owing to the intrinsic faintness of ICL emission, most searches and detailed studies of ICL have been limited to redshifts z < 0.4. Aims. To help us extend our knowledge of ICL properties to higher redshifts and study the evolution of ICL with redshift, we search for ICL in a subsample of ten clusters detected by the ESO Distant Cluster Survey (EDisCS), at redshifts 0.4 < z < 0.8, that are also part of our DAFT/FADA Survey. Methods. We analyze the ICL by applying the OV WAV package, a wavelet-based technique, to deep HST ACS images in the F814W filter and to V-band VLT/FORS2 images of three clusters. Detection levels are assessed as a function of the diffuse light source surface brightness using simulations. Results. In the F814W filter images, we detect diffuse light sources in all the clusters, with typical sizes of a few tens of kpc (assuming that they are at the cluster redshifts). The ICL detected by stacking the ten F814W images shows an 8 sigma detection in the source center extending over a similar to 50 x 50 kpc(2) area, with a total absolute magnitude of -21.6 in the F814W filter, equivalent to about two L* galaxies per cluster. We find a weak correlation between the total F814W absolute magnitude of the ICL and the cluster velocity dispersion and mass. There is no apparent correlation between the cluster mass-to-light ratio (M/L) and the amount of ICL, and no evidence of any preferential orientation in the ICL source distribution. We find no strong variation in the amount of ICL between z = 0 and z = 0.8. In addition, we find wavelet-detected compact objects (WDCOs) in the three clusters for which data in two bands are available; these objects are probably very faint compact galaxies that in some cases are members of the respective clusters and comparable to the faint dwarf galaxies of the Local Group. Conclusions. We show that the ICL is prevalent in clusters at least up to redshift z = 0.8. In the future, we propose to detect the ICL at even higher redshifts, to determine wether there is a particular stage of cluster evolution where it was stripped from galaxies and spread into the intracluster medium. C1 [Guennou, L.; Adami, C.; Basa, S.; Ilbert, O.; Le Brun, V.; Mazure, A.; Russeil, D.] Pole Etoile Site Chateau Gombert, OAMP, LAM, F-13388 Marseille 13, France. [Da Rocha, C.] Univ Cruzeiro Sul, Nucleo Astrofis Teor, BR-01506000 Sao Paulo, Brazil. [Durret, F.; Gavazzi, R.] Univ Paris 06, UPMC, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Durret, F.; Gavazzi, R.] CNRS, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Ulmer, M. P.] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Allam, S.; Johnston, D.; Kubo, J. M.; Tucker, D.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Benoist, C.; Rostagni, F.; Slezak, E.] OCA, F-06304 Nice 4, France. [Biviano, A.] INAF Osservatorio Astron Trieste, I-34143 Trieste, Italy. [Clowe, D.; Murphy, K. J.] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA. [Halliday, C.] Osserv Astrofis Arcetri, I-50125 Florence, Italy. [Just, D.; Zaritsky, D.] Univ Arizona, Steward Observ, Tucson, AZ 85721 USA. [Kron, R.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60615 USA. [Marshall, P.; Schrabback, T.] Leiden Univ, Leiden Observ, NL-2333 CA Leiden, Netherlands. [Marshall, P.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Menlo Pk, CA 94025 USA. [Pereira, D. N. E.; Rabaca, C. R.] UFRJ, Observ Valongo, BR-20080090 Rio De Janeiro, Brazil. [Rudnick, G.] Univ Kansas, Dept Phys & Astron, Lawrence, KS 66045 USA. [Schrabback, T.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Stanford, CA 94305 USA. RP Guennou, L (reprint author), Pole Etoile Site Chateau Gombert, OAMP, LAM, 38 Rue Frederic Joliot Curie, F-13388 Marseille 13, France. EM loic.guennou@oamp.fr OI Tucker, Douglas/0000-0001-7211-5729 FU National Aeronautics and Space Administration [NAS 5-26555]; French PNCG/CNRS; Netherlands Organization for Scientific Research (NWO); NSF [AST-0444059-001]; Smithsonian Astrophysics Observatory [GO0-11147A] FX Based on observations made at ESO Telescopes at the Paranal Observatory under programme ID 082.A-0374. Also based on the use of 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. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained from the data archives at the Space Telescope European Coordinating Facility and the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555.; The authors thank the referee for useful and constructive comments. We thank the French PNCG/CNRS for support in 2010. We also thank A. Cappi, J.G. Cuby, C. Ferrari, J. P. Kneib, R. Malina, S. Maurogordato, and C. Schimd for their help. T. S. acknowledges support from the Netherlands Organization for Scientific Research (NWO), from NSF through grant AST-0444059-001, and from the Smithsonian Astrophysics Observatory through grant GO0-11147A. NR 45 TC 13 Z9 13 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 0004-6361 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD JAN PY 2012 VL 537 AR A64 DI 10.1051/0004-6361/201117482 PG 14 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 894HD UT WOS:000300416800064 ER PT J AU Suhada, R Song, J Bohringer, H Mohr, JJ Chon, G Finoguenov, A Fassbender, R Desai, S Armstrong, R Zenteno, A Barkhouse, WA Bertin, E Buckley-Geer, EJ Hansen, SM High, FW Lin, H Muhlegger, M Ngeow, CC Pierini, D Pratt, GW Verdugo, M Tucker, DL AF Suhada, R. Song, J. Boehringer, H. Mohr, J. J. Chon, G. Finoguenov, A. Fassbender, R. Desai, S. Armstrong, R. Zenteno, A. Barkhouse, W. A. Bertin, E. Buckley-Geer, E. J. Hansen, S. M. High, F. W. Lin, H. Muehlegger, M. Ngeow, C. C. Pierini, D. Pratt, G. W. Verdugo, M. Tucker, D. L. TI The XMM-BCS galaxy cluster survey I. The X-ray selected cluster catalog from the initial 6 deg(2) SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE large-scale structure of Universe; galaxies: clusters: general; surveys; catalogs ID SOUTH-POLE TELESCOPE; SCALING RELATIONS; LENSING MEASUREMENTS; OBSERVED GROWTH; DATA RELEASE; SAMPLE; NEWTON; EVOLUTION; MASS; PROFILES AB The XMM-Newton-Blanco Cosmology Survey project (XMM-BCS) is a coordinated X-ray, optical and mid-infrared cluster survey in a field also covered by Sunyaev-Zel'dovich effect (SZE) surveys by the South Pole Telescope and the Atacama Cosmology Telescope. The aim of the project is to study the cluster population in a 14 deg(2) field (center: alpha approximate to 23:29:18.4, delta approximate to -54:40:33.6). The uniform multi-wavelength coverage will also allow us for the first time to comprehensively compare the selection function of the different cluster detection approaches in a single test field and perform a cross-calibration of cluster scaling relations. In this work, we present a catalog of 46 X-ray selected clusters from the initial 6 deg(2) survey core. We describe the XMM-BCS source detection pipeline and derive physical properties of the clusters. We provide photometric redshift estimates derived from the BCS imaging data and spectroscopic redshift measurements for a low redshift subset of the clusters. The photometric redshift estimates are found to be unbiased and in good agreement with the spectroscopic values. Our multi-wavelength approach gives us a comprehensive look at the cluster and group population up to redshifts z approximate to 1. The median redshift of the sample is 0.47 and the median mass M-500 approximate to 1x10(14) M-circle dot (similar to 2 keV). From the sample, we derive the cluster log N - log S using an approximation to the survey selection function and find it in good agreement with previous studies. We compare optical mass estimates from the Southern Cosmology Survey available for part of our cluster sample with our estimates derived from the X-ray luminosity. Weak lensing masses available for a subset of the cluster sample are in agreement with our estimates. Optical masses based on cluster richness and total optical luminosity are found to be significantly higher than the X-ray values. The present results illustrate the excellent potential of medium-deep, X-ray surveys to deliver cluster samples for cosmological modelling. In combination with available multi-wavelength data in optical, near-infrared and SZE, this will allow us to probe the dependence of the selection functions on relevant cluster observables and provide thus an important input for upcoming large-area multi-wavelength cluster surveys. C1 [Suhada, R.; Boehringer, H.; Mohr, J. J.; Chon, G.; Finoguenov, A.; Fassbender, R.; Desai, S.; Muehlegger, M.; Verdugo, M.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [Suhada, R.; Mohr, J. J.; Zenteno, A.] Univ Munich, Dept Phys, D-81679 Munich, Germany. [Song, J.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Mohr, J. J.; Zenteno, A.] Excellence Cluster Univ, D-85748 Garching, Germany. [Finoguenov, A.; Fassbender, R.] Univ Maryland Baltimore Cty, Baltimore, MD 21250 USA. [Desai, S.] Univ Illinois, Dept Astron, Urbana, IL 61801 USA. [Armstrong, R.] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19104 USA. [Barkhouse, W. A.] Univ N Dakota, Dept Phys & Astrophys, Grand Forks, ND 58202 USA. [Bertin, E.] Univ Paris 06, CNRS, UMR 7095, Inst Astrophys, F-75014 Paris, France. [Buckley-Geer, E. J.; Lin, H.; Tucker, D. L.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Hansen, S. M.] Univ Calif Santa Cruz, Dept Astron, Santa Cruz, CA 95064 USA. [Hansen, S. M.] Univ Calif Santa Cruz, Univ Calif Observ, Santa Cruz, CA 95064 USA. [High, F. W.] Univ Chicago, Chicago, IL USA. [Ngeow, C. C.] Natl Cent Univ, Grad Inst Astron, Jhongli 32001, Taiwan. [Pratt, G. W.] Univ Paris Diderot, CNRS, CEA DSM, CEA Saclay,Lab AIM,IRFU Serv Astrophys, F-91191 Gif Sur Yvette, France. RP Suhada, R (reprint author), Max Planck Inst Extraterr Phys, Giessenbachstr 1, D-85748 Garching, Germany. EM rsuhada@usm.lmu.de FU DfG [SPP1177]; research group through The Cluster of Excellence "Origin and Structure of the Universe"; Excellence Initiative of the Federal Government of Germany, EXC [153]; NASA [NNX07AT95G] FX We thank the referee for detailed comments on the manuscript. We are thankful to Bradford Benson for providing the preliminary SPT analysis. We thank Stefania Giodini and Veronica Biffi for carrying out GROND observations for several XMM-BCS clusters. We thank Rodion Burenin for providing the 400 deg2 survey log N-log S relation and Hermann Brunner for useful discussions. We are thankful to Martin Pancisin and Alexandra Weissmann for their comments on the manuscript. R. S. acknowledges support by the DfG in the program SPP1177. H. B. acknowledges support for the research group through The Cluster of Excellence "Origin and Structure of the Universe", funded by the Excellence Initiative of the Federal Government of Germany, EXC project number 153. This research has been partially supported through a NASA grant NNX07AT95G to UMBC. D. P. acknowledges the kind hospitality of the Max-Planck-Institute for extraterrestrial Physik. This research has made use of the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration. NR 93 TC 29 Z9 29 U1 0 U2 0 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD JAN PY 2012 VL 537 AR A39 DI 10.1051/0004-6361/201117214 PG 30 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 894HD UT WOS:000300416800039 ER PT J AU Gu, Y Liou, KN Jiang, JH Su, H Liu, X AF Gu, Y. Liou, K. N. Jiang, J. H. Su, H. Liu, X. TI Dust aerosol impact on North Africa climate: a GCM investigation of aerosol-cloud-radiation interactions using A-Train satellite data SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID GENERAL-CIRCULATION MODEL; MINERAL DUST; CIRRUS CLOUDS; ICE MICROPHYSICS; SAHEL CLIMATE; PARAMETERIZATION; TEMPERATURE; SCATTERING; SIMULATIONS; ABSORPTION AB The climatic effects of dust aerosols in North Africa have been investigated using the atmospheric general circulation model (AGCM) developed at the University of California, Los Angeles (UCLA). The model includes an efficient and physically based radiation parameterization scheme developed specifically for application to clouds and aerosols. Parameterization of the effective ice particle size in association with the aerosol first indirect effect based on ice cloud and aerosol data retrieved from A-Train satellite observations have been employed in climate model simulations. Offline simulations reveal that the direct solar, IR, and net forcings by dust aerosols at the top of the atmosphere (TOA) generally increase with increasing aerosol optical depth. When the dust semi-direct effect is included with the presence of ice clouds, positive IR radiative forcing is enhanced since ice clouds trap substantial IR radiation, while the positive solar forcing with dust aerosols alone has been changed to negative values due to the strong reflection of solar radiation by clouds, indicating that cloud forcing associated with aerosol semi-direct effect could exceed direct aerosol forcing. With the aerosol first indirect effect, the net cloud forcing is generally reduced in the case for an ice water path (IWP) larger than 20 g m(-2). The magnitude of the reduction increases with IWP. AGCM simulations show that the reduced ice crystal mean effective size due to the aerosol first indirect effect results in less OLR and net solar flux at TOA over the cloudy area of the North Africa region because ice clouds with smaller size trap more IR radiation and reflect more solar radiation. The precipitation in the same area, however, increases due to the aerosol indirect effect on ice clouds, corresponding to the enhanced convection as indicated by reduced OLR. Adding the aerosol direct effect into the model simulation reduces the precipitation in the normal rainfall band over North Africa, where precipitation is shifted to the south and the northeast produced by the absorption of sunlight and the subsequent heating of the air column by dust particles. As a result, rainfall is drawn further inland to the northeast. This study represents the first attempt to quantify the climate impact of the aerosol indirect effect using a GCM in connection with A-Train satellite data. The parameterization for the aerosol first indirect effect developed in this study can be readily employed for application to other GCMs. C1 [Gu, Y.; Liou, K. N.; Jiang, J. H.; Su, H.] Univ Calif Los Angeles, Joint Inst Reg Earth Syst Sci & Engn, Los Angeles, CA 90095 USA. [Gu, Y.; Liou, K. N.; Jiang, J. H.; Su, H.] Univ Calif Los Angeles, Dept Atmospher & Ocean Sci, Los Angeles, CA USA. [Jiang, J. H.; Su, H.] CALTECH, Jet Prop Lab, Pasadena, CA USA. [Liu, X.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Gu, Y (reprint author), Univ Calif Los Angeles, Joint Inst Reg Earth Syst Sci & Engn, Los Angeles, CA 90095 USA. EM gu@atmos.ucla.edu RI Liu, Xiaohong/E-9304-2011 OI Liu, Xiaohong/0000-0002-3994-5955 FU NSF [ATM-0924876, AGS-0946315]; DOE [DE-SC0006742, DE-AC06-76RLO 1830]; NASA ACMAP; NASA Aura Science Team; Jet Propulsion Laboratory, California Institute of Technology; NASA FX This research has been supported by NSF Grants ATM-0924876 and AGS-0946315, DOE Grant DE-SC0006742, NASA ACMAP program, NASA Aura Science Team, and the Pacific Northwest National Laboratory operated for DOE by Battelle Memorial Institute under contract DE-AC06-76RLO 1830. J. H. Jiang and H. Su acknowledge support by the Jet Propulsion Laboratory, California Institute of Technology, sponsored by NASA. NR 79 TC 11 Z9 11 U1 0 U2 18 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2012 VL 12 IS 4 BP 1667 EP 1679 DI 10.5194/acp-12-1667-2012 PG 13 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 900GW UT WOS:000300875900002 ER PT J AU Fast, JD Gustafson, WI Berg, LK Shaw, WJ Pekour, M Shrivastava, M Barnard, JC Ferrare, RA Hostetler, CA Hair, JA Erickson, M Jobson, BT Flowers, B Dubey, MK Springston, S Pierce, RB Dolislager, L Pederson, J Zaveri, RA AF Fast, J. D. Gustafson, W. I., Jr. Berg, L. K. Shaw, W. J. Pekour, M. Shrivastava, M. Barnard, J. C. Ferrare, R. A. Hostetler, C. A. Hair, J. A. Erickson, M. Jobson, B. T. Flowers, B. Dubey, M. K. Springston, S. Pierce, R. B. Dolislager, L. Pederson, J. Zaveri, R. A. TI Transport and mixing patterns over Central California during the carbonaceous aerosol and radiative effects study (CARES) SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID SAN-JOAQUIN VALLEY; LOW-LEVEL WINDS; AIR-QUALITY; AIRBORNE LIDAR; ARCTAS-CARB; OZONE; MODEL; QUANTIFICATION; TROPOSPHERE; CHEMISTRY AB We describe the synoptic and regional-scale meteorological conditions that affected the transport and mixing of trace gases and aerosols in the vicinity of Sacramento, California during June 2010 when the Carbonaceous Aerosol and Radiative Effects Study (CARES) was conducted. The meteorological measurements collected by various instruments deployed during the campaign and the performance of the chemistry version of the Weather Research and Forecasting model (WRF-Chem) are both discussed. WRF-Chem was run daily during the campaign to forecast the spatial and temporal variation of carbon monoxide emitted from 20 anthropogenic source regions in California to guide aircraft sampling. The model is shown to reproduce the overall circulations and boundary-layer characteristics in the region, although errors in the upslope wind speed and boundary-layer depth contribute to differences in the observed and simulated carbon monoxide. Thermally-driven upslope flows that transported pollutants from Sacramento over the foothills of the Sierra Nevada occurred every afternoon, except during three periods when the passage of mid-tropospheric troughs disrupted the regional-scale flow patterns. The meteorological conditions after the passage of the third trough were the most favorable for photochemistry and likely formation of secondary organic aerosols. Meteorological measurements and model forecasts indicate that the Sacramento pollutant plume was likely transported over a downwind site that collected trace gas and aerosol measurements during 23 time periods; however, direct transport occurred during only eight of these periods. The model also showed that emissions from the San Francisco Bay area transported by intrusions of marine air contributed a large fraction of the carbon monoxide in the vicinity of Sacramento, suggesting that this source likely affects local chemistry. Contributions from other sources of pollutants, such as those in the Sacramento Valley and San Joaquin Valley, were relatively low. Aerosol layering in the free troposphere was observed during the morning by an airborne Lidar. WRF-Chem forecasts showed that mountain venting processes contributed to aged pollutants aloft in the valley atmosphere that are then entrained into the growing boundary layer the subsequent day. C1 [Fast, J. D.; Gustafson, W. I., Jr.; Berg, L. K.; Shaw, W. J.; Pekour, M.; Shrivastava, M.; Barnard, J. C.; Zaveri, R. A.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Ferrare, R. A.; Hostetler, C. A.; Hair, J. A.] NASA, Langley Res Ctr, Hampton, VA 23665 USA. [Erickson, M.; Jobson, B. T.] Washington State Univ, Pullman, WA 99164 USA. [Flowers, B.; Dubey, M. K.] Los Alamos Natl Lab, Los Alamos, NM USA. [Springston, S.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Pierce, R. B.] NOAA, Natl Environm Satellite Data & Informat Serv, Madison, WI USA. [Dolislager, L.; Pederson, J.] Calif Air Resources Board, Sacramento, CA USA. RP Fast, JD (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM jerome.fast@pnl.gov RI Pierce, Robert Bradley/F-5609-2010; Dubey, Manvendra/E-3949-2010; Gustafson, William/A-7732-2008; Berg, Larry/A-7468-2016; OI Pierce, Robert Bradley/0000-0002-2767-1643; Dubey, Manvendra/0000-0002-3492-790X; Gustafson, William/0000-0001-9927-1393; Berg, Larry/0000-0002-3362-9492; Zaveri, Rahul/0000-0001-9874-8807; Jobson, Bertram/0000-0003-1812-9745 FU US DOE at Pacific Northwest National Laboratory (PNNL) [DE-AC06-76RLO 1830]; US Department of Energy, Office of Science, Office of Biological and Environmental Research (OBER), Climate and Environmental Sciences Division FX We thank the numerous scientists, pilots, and other staff that contributed to the data collection during CARES. Data were obtained from the Atmospheric Radiation Measurement (ARM) Program sponsored by the US Department of Energy, Office of Science, Office of Biological and Environmental Research (OBER), Climate and Environmental Sciences Division. We also thank the staff at Northside School in Cool and American River College, particularly Wendy Westsmith and Laduan Smedley, for the use of their facilities. Elaine Chapman provided valuable comments on the content of this paper. This research was supported by the US DOE's Atmospheric Science Research (ASR) Program under Contract DE-AC06-76RLO 1830 at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle Memorial Institute. NR 50 TC 31 Z9 31 U1 2 U2 44 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2012 VL 12 IS 4 BP 1759 EP 1783 DI 10.5194/acp-12-1759-2012 PG 25 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 900GW UT WOS:000300875900007 ER PT J AU Qian, Y Long, CN Wang, H Comstock, JM McFarlane, SA Xie, S AF Qian, Y. Long, C. N. Wang, H. Comstock, J. M. McFarlane, S. A. Xie, S. TI Evaluation of cloud fraction and its radiative effect simulated by IPCC AR4 global models against ARM surface observations SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID GENERAL-CIRCULATION MODELS; CLIMATE-CHANGE; MEASUREMENT PROGRAM; SHORTWAVE FLUXES; SOLAR-RADIATION; ARCTIC CLOUD; SKY COVER; PART II; RADAR; PARAMETERIZATION AB Cloud Fraction (CF) is the dominant modulator of radiative fluxes. In this study, we evaluate CF simulated in the IPCC AR4 GCMs against ARM long-term ground-based measurements, with a focus on the vertical structure, total amount of cloud and its effect on cloud shortwave transmissivity. Comparisons are performed for three climate regimes as represented by the Department of Energy Atmospheric Radiation Measurement (ARM) sites: Southern Great Plains (SGP), Manus, Papua New Guinea and North Slope of Alaska (NSA). Our intercomparisons of three independent measurements of CF or sky-cover reveal that the relative differences are usually less than 10% (5 %) for multi-year monthly (annual) mean values, while daily differences are quite significant. The total sky imager (TSI) produces smaller total cloud fraction (TCF) compared to a radar/lidar dataset for highly cloudy days (CF > 0.8), but produces a larger TCF value than the radar/lidar for less cloudy conditions (CF < 0.3). The compensating errors in lower and higher CF days result in small biases of TCF between the vertically pointing radar/lidar dataset and the hemispheric TSI measurements as multi-year data is averaged. The unique radar/lidar CF measurements enable us to evaluate seasonal variation of cloud vertical structures in the GCMs. Both inter-model deviation and model bias against observation are investigated in this study. Another unique aspect of this study is that we use simultaneous measurements of CF and surface radiative fluxes to diagnose potential discrepancies among the GCMs in representing other cloud optical properties than TCF. The results show that the model-observation and inter-model deviations have similar magnitudes for the TCF and the normalized cloud effect, and these deviations are larger than those in surface downward solar radiation and cloud transmissivity. This implies that other dimensions of cloud in addition to cloud amount, such as cloud optical thickness and/or cloud height, have a similar magnitude of disparity as TCF within the GCMs, and suggests that the better agreement among GCMs in solar radiative fluxes could be a result of compensating effects from errors in cloud vertical structure, overlap assumption, cloud optical depth and/or cloud fraction. The internal variability of CF simulated in ensemble runs with the same model is minimal. Similar deviation patterns between inter-model and model-measurement comparisons suggest that the climate models tend to generate larger biases against observations for those variables with larger inter-model deviation. The GCM performance in simulating the probability distribution, transmissivity and vertical profiles of cloud are comprehensively evaluated over the three ARM sites. The GCMs perform better at SGP than at the other two sites in simulating the seasonal variation and probability distribution of TCF. However, the models remarkably underpredict the TCF at SGP and cloud transmissivity is less susceptible to the change of TCF than observed. In the tropics, most of the GCMs tend to underpredict CF and fail to capture the seasonal variation of CF at middle and low levels. The high-level CF is much larger in the GCMs than the observations and the inter-model variability of CF also reaches a maximum at high levels in the tropics, indicating discrepancies in the representation of ice cloud associated with convection in the models. While the GCMs generally capture the maximum CF in the boundary layer and vertical variability, the inter-model deviation is largest near the surface over the Arctic. C1 [Qian, Y.; Long, C. N.; Wang, H.; Comstock, J. M.; McFarlane, S. A.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Xie, S.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Qian, Y (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. EM yun.qian@pnnl.gov RI qian, yun/E-1845-2011; Wang, Hailong/B-8061-2010; Xie, Shaocheng/D-2207-2013 OI Wang, Hailong/0000-0002-1994-4402; Xie, Shaocheng/0000-0001-8931-5145 FU Office of Science Biological and Environmental Research (BER) of the US Department of Energy (DOE); DOE [DE-AC06-76RLO 1830]; DOE Office of Science (BER); US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Office of Science, US Department of Energy FX The authors acknowledge the support of the Office of Science Biological and Environmental Research (BER) of the US Department of Energy (DOE) as part of the Atmospheric Radiation Measurement (ARM), and Atmospheric Systems Research (ASR) Programs. The Pacific Northwest National Laboratory (PNNL) is operated by Battelle for the DOE under contract DE-AC06-76RLO 1830. Recognition is also extended to those responsible for the operation and maintenance of the instruments that produced the data used in this study; their diligent and dedicated efforts are often underappreciated. This study is also partly supported by the DOE Office of Science (BER)'s Cryosphere Project. Work at LLNL (S. Xie) was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under contract No. DE-AC52-07NA27344. We acknowledge the modeling groups, the Program for Climate Model Diagnosis and Intercomparison (PCMDI) and the WCRP's Working Group on Coupled Modelling (WGCM) for their roles in making available the WCRP CMIP3 multi-model dataset. Support of this dataset is provided by the Office of Science, US Department of Energy. NR 67 TC 36 Z9 38 U1 1 U2 26 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 2012 VL 12 IS 4 BP 1785 EP 1810 DI 10.5194/acp-12-1785-2012 PG 26 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 900GW UT WOS:000300875900008 ER PT J AU Wild, O Fiore, AM Shindell, DT Doherty, RM Collins, WJ Dentener, FJ Schultz, MG Gong, S MacKenzie, IA Zeng, G Hess, P Duncan, BN Bergmann, DJ Szopa, S Jonson, JE Keating, TJ Zuber, A AF Wild, O. Fiore, A. M. Shindell, D. T. Doherty, R. M. Collins, W. J. Dentener, F. J. Schultz, M. G. Gong, S. MacKenzie, I. A. Zeng, G. Hess, P. Duncan, B. N. Bergmann, D. J. Szopa, S. Jonson, J. E. Keating, T. J. Zuber, A. TI Modelling future changes in surface ozone: a parameterized approach SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID TROPOSPHERIC OZONE; CLIMATE-CHANGE; AIR-QUALITY; EMISSIONS; POLLUTION; GASES; STABILIZATION; TRANSPORT; AEROSOLS; PATHWAY AB This study describes a simple parameterization to estimate regionally averaged changes in surface ozone due to past or future changes in anthropogenic precursor emissions based on results from 14 global chemistry transport models. The method successfully reproduces the results of full simulations with these models. For a given emission scenario it provides the ensemble mean surface ozone change, a regional source attribution for each change, and an estimate of the associated uncertainty as represented by the variation between models. Using the Representative Concentration Pathway (RCP) emission scenarios as an example, we show how regional surface ozone is likely to respond to emission changes by 2050 and how changes in precursor emissions and atmospheric methane contribute to this. Surface ozone changes are substantially smaller than expected with the SRES A1B, A2 and B2 scenarios, with annual global mean reductions of as much as 2 ppb by 2050 vs. increases of 4-6 ppb under SRES, and this reflects the assumptions of more stringent precursor emission controls under the RCP scenarios. We find an average difference of around 5 ppb between the outlying RCP 2.6 and RCP 8.5 scenarios, about 75% of which can be attributed to differences in methane abundance. The study reveals the increasing importance of limiting atmospheric methane growth as emissions of other precursors are controlled, but highlights differences in modelled ozone responses to methane changes of as much as a factor of two, indicating that this remains a major uncertainty in current models. C1 [Wild, O.] Univ Lancaster, Lancaster Environm Ctr, Lancaster, England. [Fiore, A. M.] NOAA, Geophys Fluid Dynam Lab, Princeton, NJ USA. [Shindell, D. T.] NASA, Goddard Inst Space Studies, New York, NY 10025 USA. [Shindell, D. T.] Columbia Univ, New York, NY USA. [Doherty, R. M.; MacKenzie, I. A.] Univ Edinburgh, Sch Geosci, Edinburgh EH8 9YL, Midlothian, Scotland. [Collins, W. J.] Met Off Hadley Ctr, Exeter, Devon, England. [Dentener, F. J.] Commiss European Communities, Joint Res Ctr, Inst Environm & Sustainabil, I-21020 Ispra, Italy. [Schultz, M. G.] Forschungszentrum Julich, IEK 8, D-52425 Julich, Germany. [Gong, S.] Environm Canada, Sci & Technol Branch, Toronto, ON, Canada. [Zeng, G.] Natl Inst Water & Atmospher Res, Lauder, New Zealand. [Hess, P.] Cornell Univ, Dept Biol & Environm Engn, Ithaca, NY USA. [Duncan, B. N.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Bergmann, D. J.] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA USA. [Szopa, S.] Lab Sci Climat & Environm, Gif Sur Yvette, France. [Jonson, J. E.] Norwegian Meteorol Inst, Oslo, Norway. [Keating, T. J.] US EPA, Off Policy Anal & Review, Washington, DC 20460 USA. [Zuber, A.] Commiss European Communities, Directorate Gen Environm, B-1049 Brussels, Belgium. RP Wild, O (reprint author), Univ Lancaster, Lancaster Environm Ctr, Lancaster, England. EM o.wild@lancaster.ac.uk RI Bergmann, Daniel/F-9801-2011; Wild, Oliver/A-4909-2009; Collins, William/A-5895-2010; Shindell, Drew/D-4636-2012; Duncan, Bryan/A-5962-2011; Szopa, Sophie/F-8984-2010; Schultz, Martin/I-9512-2012; mackenzie, ian/E-9320-2013; Hess, Peter/M-3145-2015 OI Bergmann, Daniel/0000-0003-4357-6301; Wild, Oliver/0000-0002-6227-7035; Collins, William/0000-0002-7419-0850; Szopa, Sophie/0000-0002-8641-1737; Schultz, Martin/0000-0003-3455-774X; Hess, Peter/0000-0003-2439-3796 NR 35 TC 48 Z9 48 U1 3 U2 43 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2012 VL 12 IS 4 BP 2037 EP 2054 DI 10.5194/acp-12-2037-2012 PG 18 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 900GW UT WOS:000300875900023 ER PT J AU Oleskowicz-Popiel, P Kadar, Z Heiske, S Klein-Marcuschamer, D Simmons, BA Blanch, HW Schmidt, JE AF Oleskowicz-Popiel, Piotr Kadar, Zsofia Heiske, Stefan Klein-Marcuschamer, Daniel Simmons, Blake A. Blanch, Harvey W. Schmidt, Jens Ejbye TI Co-production of ethanol, biogas, protein fodder and natural fertilizer in organic farming - Evaluation of a concept for a farm-scale biorefinery SO BIORESOURCE TECHNOLOGY LA English DT Article DE Bioethanol; Biogas; Organic farming; Technoeconomic analysis; Process model ID SLUDGE BLANKET REACTOR; CHEESE WHEY; BIOETHANOL PRODUCTION; ANAEROBIC-DIGESTION; METHANE PRODUCTION; CROP RESIDUES; WASTE-WATER; ENGINES; GRASS; BATCH AB The addition of a biorefinery to an organic farm was investigated, where ethanol was produced from germinated rye grains and whey, and the effluent was separated into two streams: the protein-rich solid fraction, to be used as animal feed, and the liquid fraction, which can be co-digested with clover grass silage to produce biogas. A method for ethanol production from rye was applied by utilizing inherent amylase activity from germination of the seed. Biogas potential of ethanol fermentation effluent was measured through anaerobic digestion trials. The effluent from the trials was assumed to serve as natural fertilizer. A technoeconomic analysis was also performed; total capital investment was estimated to be approximately 4 M USD. Setting a methane selling price according to available incentives for "green electricity" (0.72 USD/m(3)) led to a minimum ethanol selling price of 1.89 USD/L (project lifetime 25 yr, at a discount rate 10%). (C) 2011 Elsevier Ltd. All rights reserved. C1 [Oleskowicz-Popiel, Piotr; Klein-Marcuschamer, Daniel; Simmons, Blake A.; Blanch, Harvey W.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Kadar, Zsofia; Heiske, Stefan; Schmidt, Jens Ejbye] Tech Univ Denmark, Bioenergy & Biorefinery Programme, Biosyst Div, Riso Natl Lab Sustainable Energy, DK-4000 Roskilde, Denmark. [Oleskowicz-Popiel, Piotr; Klein-Marcuschamer, Daniel; Blanch, Harvey W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Simmons, Blake A.] Sandia Natl Labs, Biomass Sci & Convers Technol Dept, Livermore, CA 94551 USA. [Blanch, Harvey W.] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA. RP Oleskowicz-Popiel, P (reprint author), Joint BioEnergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA. EM popopiel@lbl.gov RI Oleskowicz-Popiel, Piotr/F-7810-2014; OI Oleskowicz-Popiel, Piotr/0000-0003-3852-0098; Simmons, Blake/0000-0002-1332-1810 FU Danish Research Centre for Organic Food and Farming (DARCOF); DOE Joint BioEnergy Institute; US Department of Energy, Office of Science, Office of Biological and Environmental research [AC02-05CH11231]; Lawrence Berkeley National Laboratory; US Department of Energy FX The work was part of BioConcens project financially supported by Danish Research Centre for Organic Food and Farming (DARCOF) under the research programme Research in Organic Food and Farming, International Research Co-operation and Organic Integrity (DARCOF III 2005-2010). Ingelis Larsen, Annette Eva Jensen and Anja Nielsen form Riso DTU are thanked for technical assistance. The technoeconomic analysis work was funded as part of the DOE Joint BioEnergy Institute(http://www.jbei.org) that is supported by the US Department of Energy, Office of Science, Office of Biological and Environmental research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the US Department of Energy. NR 36 TC 18 Z9 19 U1 1 U2 35 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0960-8524 J9 BIORESOURCE TECHNOL JI Bioresour. Technol. PD JAN PY 2012 VL 104 BP 440 EP 446 DI 10.1016/j.biortech.2011.11.060 PG 7 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA 903XK UT WOS:000301155800059 PM 22154299 ER PT J AU Labbe, N Kline, LM Moens, L Kim, K Kim, PC Hayes, DG AF Labbe, Nicole Kline, Lindsey M. Moens, Luc Kim, Keonhee Kim, Pyoung Chung Hayes, Douglas G. TI Activation of lignocellulosic biomass by ionic liquid for biorefinery fractionation SO BIORESOURCE TECHNOLOGY LA English DT Article DE Biomass recalcitrance; Activation; Ionic liquid; Fractionation ID THERMAL-DEGRADATION; CELLULOSE; PRETREATMENT; HYDROLYSIS; CHLORIDE; WOOD AB Fractionation of lignocellulosic biomass is an attractive solution to develop an economically viable biorefinery by providing a saccharide fraction to produce fuels and a lignin stream that can be converted into high value products such as carbon fibers. In this study, the analysis of ionic liquid-activated biomass demonstrates that in addition of decreasing crystallinity, the selected ILs (1-butyl-3-methylimidazolium acetate, 1-buty1-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium acetate) deacetylate Yellow poplar under mild conditions (dissolution at 60-80 degrees C), and lower the degradation temperature of each biomass polymeric component, thereby reducing the recalcitrance of biomass. Among the three tested ILs, 1-ethyl-3-methylimidazolium acetate performed the best, providing a strong linear relationship between the level of deacetylation and the rate of enzymatic saccharification for Yellow poplar. (C) 2011 Elsevier Ltd. All rights reserved. C1 [Labbe, Nicole; Kline, Lindsey M.; Kim, Keonhee; Kim, Pyoung Chung] Univ Tennessee, Ctr Renewable Carbon, Knoxville, TN 37996 USA. [Moens, Luc] Natl Renewable Energy Lab, Golden, CO USA. [Hayes, Douglas G.] Univ Tennessee, Dept Biosyst Engn & Soil Sci, Knoxville, TN 37996 USA. RP Labbe, N (reprint author), Univ Tennessee, Ctr Renewable Carbon, 2506 Jacob Dr, Knoxville, TN 37996 USA. EM nlabbe@utk.edu FU Southeastern Sun Grant Initiative; US Department of Agriculture, CSREES Wood Utilization Research FX This research was initially funded by the Southeastern Sun Grant Initiative through the Fellowship program. The project was also financially supported by the US Department of Agriculture, CSREES Wood Utilization Research. NR 35 TC 28 Z9 29 U1 4 U2 52 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0960-8524 J9 BIORESOURCE TECHNOL JI Bioresour. Technol. PD JAN PY 2012 VL 104 BP 701 EP 707 DI 10.1016/j.biortech.2011.10.062 PG 7 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA 903XK UT WOS:000301155800095 PM 22079688 ER PT J AU Garlock, RJ Balan, V Dale, BE AF Garlock, Rebecca J. Balan, Venkatesh Dale, Bruce E. TI Optimization of AFEX (TM) pretreatment conditions and enzyme mixtures to maximize sugar release from upland and lowland switchgrass SO BIORESOURCE TECHNOLOGY LA English DT Article DE Ammonia fiber expansion pretreatment; Cellulosic ethanol; Enzymatic hydrolysis; Switchgrass; Statistical optimization ID DILUTE-ACID PRETREATMENT; PANICUM-VIRGATUM; HYDROLYSIS; CONVERSION; BIOMASS; DIGESTIBILITY; TECHNOLOGIES; ETHANOL; YIELDS; US AB Switchgrass is a North American grass that is considered to be a highly promising herbaceous bioenergy feedstock. Differences in processing conditions and yields specifically related to switchgrass cultivar or cytotype (upland or lowland) can be confounded by differences in harvest date or region of growth. For this research, AFEX (TM) pretreatment conditions and hydrolysis enzyme mixtures were statistically optimized for Alamo (lowland) and Shawnee (upland) switchgrass that had been harvested in December in Oklahoma. Optimal pretreatment conditions and enzyme mixtures were almost identical for both varieties and gave similar mass sugar yields. Inclusion of hemicellulases in the enzyme mixture maintained total sugar yields with 50% reduction in enzyme loading. Regardless of variety, the biorefinery should be able to obtain high sugar yields using the same pretreatment and hydrolysis conditions to process switchgrass grown under the same environmental conditions, in the same location, and harvested at the same time of the year. (C) 2011 Elsevier Ltd. All rights reserved. C1 Michigan State Univ, Dept Chem Engn & Mat Sci, Biomass Convers Res Lab, E Lansing, MI 48824 USA. US DOE, Great Lakes Bioenergy Res Ctr, Washington, DC 20585 USA. RP Garlock, RJ (reprint author), Biomass Convers Res Lab, 3900 Collins Rd, Lansing, MI 48910 USA. EM garlock1@msu.edu FU Office of the Biomass Program of the United States Department of Energy [DE-FG36-07GO17102] FX This research was funded under the Office of the Biomass Program of the United States Department of Energy (Contract: DE-FG36-07GO17102). We would like to acknowledge Ceres, Inc. for providing the Alamo and Shawnee switchgrass used for these experiments and Genencor, A Danisco Division for providing the Spezyme (R) CP, Multifect (R) Xylanase, and Multifect (R) Pectinase enzymes. We also gratefully acknowledge all the colleagues in the Biomass Conversion Research Laboratory for their assistance and insights, particularly Christa Gunawan for obtaining the HPLC data and Pete Donald for assistance with AFEX (TM) pretreatment. We would also like to thank the Consortium for Applied Fundamentals in Innovation (CAFI) team members for their useful suggestions and insights during the course of these experiments. NR 33 TC 16 Z9 18 U1 2 U2 21 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0960-8524 J9 BIORESOURCE TECHNOL JI Bioresour. Technol. PD JAN PY 2012 VL 104 BP 757 EP 768 DI 10.1016/j.biortech.2011.11.034 PG 12 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA 903XK UT WOS:000301155800103 PM 22138594 ER PT J AU Ohshita, S AF Ohshita, Stephanie TI Foreign Firms, Investment, and Environmental Regulation in the People's Republic of China SO CHINA JOURNAL LA English DT Book Review C1 [Ohshita, Stephanie] Univ San Francisco, San Francisco, CA 94117 USA. [Ohshita, Stephanie] Lawrence Berkeley Natl Lab, Berkeley, CA USA. RP Ohshita, S (reprint author), Univ San Francisco, San Francisco, CA 94117 USA. NR 1 TC 0 Z9 0 U1 0 U2 2 PU CONTEMPORARY CHINA CENTRE PI CANBERRA PA RESEARCH SCH PACIFIC STUDIES, AUSTRALIAN NATL UNIV, GPO BOX 4, CANBERRA, 2601, AUSTRALIA SN 1324-9347 J9 CHINA J JI China J. PD JAN PY 2012 VL 67 BP 254 EP 256 PG 3 WC Area Studies SC Area Studies GA 897KN UT WOS:000300649700050 ER PT J AU Banks, JW Hittinger, JAF Connors, JM Woodward, CS AF Banks, J. W. Hittinger, J. A. F. Connors, J. M. Woodward, C. S. TI Numerical error estimation for nonlinear hyperbolic PDEs via nonlinear error transport SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE A posteriori error estimation; Hyperbolic equations; Finite volume methods; Finite difference methods; Weak solutions ID FINITE-VOLUME SOLUTIONS; CONSERVATION-LAWS; SCHEMES; EQUATION; ADJOINT AB The estimation of discretization error in numerical simulations is a key component in the development of uncertainty quantification. In particular, there exists a need for reliable, robust estimators for finite volume and finite difference discretizations of hyperbolic partial differential equations. The approach espoused here, often called the error transport approach in the literature, is to solve an auxiliaiy error equation concurrently with the primal governing equation to obtain a point-wise (cell-wise) estimate of the discretization error. Nonlinear, time-dependent problems are considered. In contrast to previous work, fully nonlinear error equations are advanced, and potential benefits are identified. A systematic approach to approximate the local residual for both method-of-lines and space-time discretizations is developed. Behavior of the error estimates on problems that include weak solutions demonstrates the positive properties of nonlinear error transport. (C) 2011 Elsevier B.V. All rights reserved. C1 [Banks, J. W.; Hittinger, J. A. F.; Connors, J. M.; Woodward, C. S.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA. RP Banks, JW (reprint author), Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA. EM banks20@llnl.gov; hittinger1@llnl.gov; connors4@llnl.gov; woodward6@llnl.gov RI Banks, Jeffrey/A-9718-2012; Woodward, Carol/M-4008-2014 FU US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Uncertainty Quantification Strategic Initiative Laboratory Directed Research and Development at LLNL [10-SI-013] FX This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was funded by the Uncertainty Quantification Strategic Initiative Laboratory Directed Research and Development Project at LLNL under project tracking code 10-SI-013. NR 29 TC 4 Z9 4 U1 0 U2 3 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. PY 2012 VL 213 BP 1 EP 15 DI 10.1016/j.cma.2011.11.021 PG 15 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA 909HF UT WOS:000301553900001 ER PT J AU Holliday, K Chagneau, A Schmidt, M Claret, F Schafer, T Stumpf, T AF Holliday, Kiel Chagneau, Aurelie Schmidt, Moritz Claret, Francis Schaefer, Thorsten Stumpf, Thorsten TI Discriminating factors affecting incorporation: comparison of the fate of Eu3+-Cm3+ in the Sr carbonate-sulfate system SO DALTON TRANSACTIONS LA English DT Article ID LASER FLUORESCENCE SPECTROSCOPY; SITE-SELECTIVE SPECTROSCOPY; CRYSTAL-FIELD ANALYSIS; RARE-EARTH-ELEMENTS; LUMINESCENCE SPECTROSCOPY; AQUEOUS-SOLUTION; LOCAL-STRUCTURE; EU3+ IONS; CALCITE; COMPLEXES AB The aim of this work is to assess the effect of ligand strength, symmetry, and coordination number on solid solution formation of trivalent actinides and lanthanides in carbonate and sulfate minerals. This is of particular importance in radionuclide migration where trivalent actinides such as Pu, Am, and Cm are responsible for the majority of radiotoxicity after 1000 years. Time-resolved laser fluorescence spectroscopy was used to study trace concentrations of the dopant ion after interaction with the mineral phase. This study expands on previous work with aragonite and gypsum where it was found that aragonite incorporates Eu3+ and Cm3+ while only surface sorption is observed in gypsum. This study uses isostructural minerals strontianite (SrCO3) and celestite (SrSO4) to decouple the effect of structure from that due to the anion. It is demonstrated that while distribution coefficients can predict the amount of dopant ion associated with the mineral phase, they do not have any correlation with solid solution formation. This substitution mechanism is most likely dictated by the symmetry of the site being substituted and the electronic structure of the dopant atom. C1 [Holliday, Kiel; Chagneau, Aurelie; Schmidt, Moritz; Schaefer, Thorsten; Stumpf, Thorsten] Karlsruhe Inst Technol, Inst Nucl Waste Disposal, D-76021 Karlsruhe, Germany. [Holliday, Kiel] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Chagneau, Aurelie; Claret, Francis] Bur Rech Geol & Minieres, F-45060 Orleans 2, France. [Chagneau, Aurelie; Schaefer, Thorsten] Free Univ Berlin, Inst Geol Sci, Dept Earth Sci, Berlin, Germany. RP Holliday, K (reprint author), Karlsruhe Inst Technol, Inst Nucl Waste Disposal, POB 3640, D-76021 Karlsruhe, Germany. EM holliday7@llnl.gov; aurelie.chagneau@kit.edu; mschmidt@anl.gov; f.claret@brgm.fr; thorsten.schaefer@kit.edu; thorsten.stumpf@kit.edu RI Claret, Francis/A-1232-2010; Schafer, Thorsten /A-1258-2010; Schmidt, Moritz/C-2610-2011 OI Claret, Francis/0000-0002-6203-7795; Schafer, Thorsten /0000-0002-7133-8717; Schmidt, Moritz/0000-0002-8419-0811 FU ACTINET I-3 [JRP-07]; Helmholtz Gemeinschaft Deutscher Forschungszentren (HGF); U.S. Department of Energy [DE-AC52-07NA27344]; Department of Homeland Security, Domestic Nuclear Detection Office [HSHQDC-07-C-00034] FX We acknowledge ACTINET I-3 for financial support through the joint research proposal JRP-07. This work was co-financed by the Helmholtz Gemeinschaft Deutscher Forschungszentren (HGF) by supporting the Helmholtz-Hochschul-Nachwuchsgruppe "Aufklarung geochemischer Reacktionsmechanismen an der Wasser/Mineralphasen Grenzflache". The authors thank S. Buchner for technical assistance with the laser fluorescence measurements. 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 by the Department of Homeland Security, Domestic Nuclear Detection Office under Contract HSHQDC-07-C-00034. NR 41 TC 6 Z9 6 U1 2 U2 26 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 J9 DALTON T JI Dalton Trans. PY 2012 VL 41 IS 13 BP 3642 EP 3647 DI 10.1039/c2dt12425d PG 6 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 905RX UT WOS:000301291900008 PM 22327306 ER PT J AU Lin, B Urayama, S Saroufeem, RMG Matthews, DL Demos, SG AF Lin, Bevin Urayama, Shiro Saroufeem, Ramez M. G. Matthews, Dennis L. Demos, Stavros G. TI Establishment of rules for interpreting ultraviolet autofluorescence microscopy images for noninvasive detection of Barrett's esophagus and dysplasia SO JOURNAL OF BIOMEDICAL OPTICS LA English DT Article DE autofluorescence; medical imaging; microscopy; ultraviolet ID HIGH-GRADE DYSPLASIA; GASTROESOPHAGEAL-REFLUX; FOLLOW-UP; ADENOCARCINOMA; EXCITATION; CANCER; NEOPLASIA; DIAGNOSIS; CLASSIFICATION; EPITHELIUM AB The diagnostic potential of autofluorescence (AF) microscopy under ultraviolet (UV) excitation is explored using ex vivo human specimens. The aim is to establish optical patterns (the rules for interpretation) that correspond to normal and abnormal histologies of the esophagus, spanning from early benign modifications (Barrett's esophagus) to subsequent dysplastic change and progression toward carcinoma. This was achieved by developing an image library categorized by disease progression. We considered morphological changes of disease as they are compared with histological diagnosis of the pathological specimen, as well as control samples of normal esophagus, proximal stomach, and small intestine tissue. Our experimental results indicate that UV AF microscopy could provide real-time histological information for visualizing changes in tissue microstructure that are currently undetectable using conventional endoscopic methods. (c) 2012 Society of Photo-Optical Instrumentation Engineers (SPIE). [DOI: 10.1117/1.JBO.17.1.016013] C1 [Lin, Bevin; Matthews, Dennis L.] Univ Calif Davis, Dept Biomed Engn, Davis, CA 95616 USA. [Lin, Bevin; Matthews, Dennis L.; Demos, Stavros G.] Univ Calif Davis, NSF Ctr Biophoton Sci & Technol, Sacramento, CA 95817 USA. [Urayama, Shiro] Univ Calif, Davis Med Ctr, Div Gastroenterol & Hepatol, Sacramento, CA 95817 USA. [Saroufeem, Ramez M. G.] Univ Calif, Davis Med Ctr, Dept Pathol, Sacramento, CA 95817 USA. [Demos, Stavros G.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Lin, B (reprint author), Univ Calif Davis, Dept Biomed Engn, 1 Shields Ave, Davis, CA 95616 USA. EM belin@ucdavis.edu FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Center for Biophotonics, an NSF Science and Technology Center; University of California, Davis [PHY 0120999] FX This work was performed in part under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. This research is supported by funding from the Center for Biophotonics, an NSF Science and Technology Center, managed by the University of California, Davis, under Cooperative Agreement No. PHY 0120999. NR 39 TC 4 Z9 4 U1 1 U2 5 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 1083-3668 EI 1560-2281 J9 J BIOMED OPT JI J. Biomed. Opt. PD JAN PY 2012 VL 17 IS 1 AR 016013 DI 10.1117/1.JBO.17.1.016013 PG 10 WC Biochemical Research Methods; Optics; Radiology, Nuclear Medicine & Medical Imaging SC Biochemistry & Molecular Biology; Optics; Radiology, Nuclear Medicine & Medical Imaging GA 909ZZ UT WOS:000301608300034 PM 22352663 ER PT J AU Abelev, B Quintana, AA Adamova, D Adare, AM Aggarwal, MM Rinella, GA Agocs, AG Agostinelli, A Salazar, SA Ahammed, Z Ahmad, N Masoodi, AA Ahn, SU Akindinov, A Aleksandrov, D Alessandro, B Molina, RA Alici, A Alkin, A Avina, EA Alt, T Altini, V Altinpinar, S Altsybeev, I Andrei, C Andronic, A Anguelov, V Anson, C Anticic, T Antinori, F Antonioli, P Aphecetche, L Appelshauser, H Arbor, N Arcelli, S Arend, A Armesto, N Arnaldi, R Aronsson, T Arsene, IC Arslandok, M Asryan, A Augustinus, A Averbeck, R Awes, TC Aysto, J Azmi, MD Bach, M Badala, A Baek, YW Bailhache, R Bala, R Ferroli, RB Baldisseri, A Baldit, A Pedrosa, FBD Ban, J Baral, RC Barbera, R Barile, F Barnafoldi, GG Barnby, LS Barret, V Bartke, J Basile, M Bastid, N Bathen, B Batigne, G Batyunya, B Baumann, C Bearden, IG Beck, H Belikov, I Bellini, F Bellwied, R Belmont-Moreno, E Beole, S Berceanu, I Bercuci, A Berdnikov, Y Berenyi, D Bergmann, C Berzano, D Betev, L Bhasin, A Bhati, AK Bianchi, N Bianchi, L Bianchin, C Bielcik, J Bielcikova, J Bilandzic, A Blanco, F Blanco, F Blau, D Blume, C Boccioli, M Bock, N Bogdanov, A Boggild, H Bogolyubsky, M Boldizsar, L Bombara, M Book, J Borel, H Borissov, A Bortolin, C Bose, S Bossu, F Botje, M Bottger, S Boyer, B Braun-Munzinger, P Bregant, M Breitner, T Broz, M Brun, R Bruna, E Bruno, GE Budnikov, D Buesching, H Bufalino, S Bugaiev, K Busch, O Buthelezi, Z Caffarri, D Cai, X Caines, H Villar, EC Camerini, P Roman, VC Romeo, GC Carena, W Carena, F Carlin, N Carminati, F Montoya, CAC Diaz, AC Caselle, M Castellanos, JC Hernandez, JFC Casula, EAR Catanescu, V Cavicchioli, C Cepila, J Cerello, P Chang, B Chapeland, S Charvet, JL Chattopadhyay, S Chattopadhyay, S Cherney, M Cheshkov, C Cheynis, B Chiavassa, E Barroso, VC Chinellato, DD Chochula, P Chojnacki, M Christakoglou, P Christensen, CH Christiansen, P Chujo, T Chung, SU Cicalo, C Cifarelli, L Cindolo, F Cleymans, J Coccetti, F Coffin, JP Colamaria, F Colella, D Balbastre, GC del Valle, ZC Constantin, P Contin, G Contreras, JG Cormier, TM Morales, YC Cortese, P Maldonado, IC Cosentino, MR Costa, F Cotallo, ME Crescio, E Crochet, P Alaniz, EC Cuautle, E Cunqueiro, L Dainese, A Dalsgaard, HH Danu, A Das, D Das, I Das, K Dash, S Dash, A De, S Moregula, AD de Barros, GOV De Caro, A de Cataldo, G de Cuveland, J De Falco, A De Gruttola, D Delagrange, H Sanchez, ED Deloff, A Demanov, V De Marco, N Denes, E De Pasquale, S Deppman, A Erasmo, GD de Rooij, R Di Bari, D Dietel, T Di Giglio, C Di Liberto, S Di Mauro, A Di Nezza, P Divia, R Djuvsland, O Dobrin, A Dobrowolski, T Dominguez, I Donigus, B Dordic, O Driga, O Dubey, AK Ducroux, L Dupieux, P Majumdar, MRD Majumdar, AKD Elia, D Emschermann, D Engel, H Erdal, HA Espagnon, B Estienne, M Esumi, S Evans, D Eyyubova, G Fabris, D Faivre, J Falchieri, D Fantoni, A Fasel, M Fearick, R Fedunov, A Fehlker, D Feldkamp, L Felea, D Feofilov, G Tellez, AF Ferretti, A Ferretti, R Figiel, J Figueredo, MAS Filchagin, S Fini, R Finogeev, D Fionda, FM Fiore, EM Floris, M Foertsch, S Foka, P Fokin, S Fragiacomo, E Fragkiadakis, M Frankenfeld, U Fuchs, U Furget, C Girard, MF Gaardhoje, JJ Gagliardi, M Gago, A Gallio, M Gangadharan, DR Ganoti, P Garabatos, C Garcia-Solis, E Garishvili, I Gerhard, J Germain, M Geuna, C Gheata, A Gheata, M Ghidini, B Ghosh, P Gianotti, P Girard, MR Giubellino, P Gladysz-Dziadus, E Glassel, P Gomez, R Ferreiro, EG Gonzalez-Trueba, LH Gonzalez-Zamora, P Gorbunov, S Goswami, A Gotovac, S Grabski, V Graczykowski, LK Grajcarek, R Grelli, A Grigoras, A Grigoras, C Grigoriev, V Grigoryan, S Grigoryan, A Grinyov, B Grion, N Gros, P Grosse-Oetringhaus, JF Grossiord, JY Grosso, R Guber, F Guernane, R Gutierrez, CG Guerzoni, B Guilbaud, M Gulbrandsen, K Gunji, T Gupta, A Gupta, R Gutbrod, H Haaland, O Hadjidakis, C Haiduc, M Hamagaki, H Hamar, G Han, BH Hanratty, LD Hansen, A Harmanova, Z Harris, JW Hartig, M Hasegan, D Hatzifotiadou, D Hayrapetyan, A Heide, M Helstrup, H Herghelegiu, A Corral, GH Herrmann, N Hetland, KF Hicks, B Hille, PT Hippolyte, B Horaguchi, T Hori, Y Hristov, P Hrivnacova, I Huang, M Huber, S Humanic, TJ Hwang, DS Ichou, R Ilkaev, R Ilkiv, I Inaba, M Incani, E Innocenti, PG Innocenti, GM Ippolitov, M Irfan, M Ivan, C Ivanov, A Ivanov, M Ivanov, V Ivanytskyi, O Jacholkowski, A Jacobs, PM Jancurova, L Jangal, S Janik, MA Janik, R Jayarathna, PHSY Jena, S Bustamante, RTJ Jirden, L Jones, PG Jung, H Jung, W Jusko, A Kaidalov, AB Kakoyan, V Kalcher, S Kalinak, P Kalisky, M Kalliokoski, T Kalweit, A Kanaki, K Kang, JH Kaplin, V Uysal, AK Karavichev, O Karavicheva, T Karpechev, E Kazantsev, A Kebschull, U Keidel, R Khan, MM Khan, SA Khan, P Khanzadeev, A Kharlov, Y Kileng, B Kim, S Kim, DW Kim, JH Kim, JS Kim, M Kim, SH Kim, T Kim, B Kim, DJ Kirsch, S Kisel, I Kiselev, S Kisiel, A Klay, JL Klein, J Klein-Bosing, C Kliemant, M Kluge, A Knichel, ML Koch, K Kohler, MK Kolojvari, A Kondratiev, V Kondratyeva, N Konevskikh, A Don, CKK Kour, R Kowalski, M Kox, S Meethaleveedu, GK Kral, J Kralik, I Kramer, F Kraus, I Krawutschke, T Kretz, M Krivda, M Krizek, F Krus, M Kryshen, E Krzewicki, M Kucheriaev, Y Kuhn, C Kuijer, PG Kurashvili, P Kurepin, AB Kurepin, A Kuryakin, A Kushpil, V Kushpil, S Kvaerno, H Kweon, MJ Kwon, Y de Guevara, PL Lakomov, I Langoy, R Lara, C Lardeux, A La Rocca, P Larsen, DT Lazzeroni, C Lea, R Le Bornec, Y Lee, SC Lee, KS Lefevre, F Lehnert, J Leistam, L Lenhardt, M Lenti, V Leon, H Monzon, IL Vargas, HL Levai, P Li, X Lien, J Lietava, R Lindal, S Lindenstruth, V Lippmann, C Lisa, MA Liu, L Loenne, PI Loggins, VR Loginov, V Lohn, S Lohner, D Loizides, C Loo, KK Lopez, X Torres, EL Lovhoiden, G Lu, XG Luettig, P Lunardon, M Luo, J Luparello, G Luquin, L 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CA ALICE Collaboration TI Measurement of charm production at central rapidity in proton-proton collisions at root s=7 TeV SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Hadron-Hadron Scattering ID PP COLLISIONS; ALICE AB The p(t)-differential inclusive production cross sections of the prompt charmed mesons D-0, D+, and D*(+) in the rapidity range vertical bar y vertical bar < 0.5 were measured in proton-proton collisions at root s = 7 TeV at the LHC using the ALICE detector. Reconstructing the decays D-0 -> K-pi(+), D+ -> K-pi(+)pi(+), D*(+) -> D-0 pi(+), and their charge conjugates, about 8,400 D-0, 2,900 D+, and 2,600 D*(+) mesons with 1 < p(t) < 24 GeV/c were counted, after selection cuts, in a data sample of 3.14 x 10(8) events collected with a minimum-bias trigger (integrated luminosity L-int = 5 nb(-1)). The results are described within uncertainties by predictions based on perturbative QCD. 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[Calvo Villar, E.; Gago, A.; Guerra Gutierrez, C.] Pontificia Univ Catolica Peru, Secc Fis, Dept Ciencias, Lima, Peru. [Deloff, A.; Dobrowolski, T.; Ilkiv, I.; Kurashvili, P.; Redlich, K.; Siemiarczuk, T.; Stefanek, G.; Wilk, G.] Soltan Inst Nucl Studies, PL-00681 Warsaw, Poland. [Aphecetche, L.; Batigne, G.; Bregant, M.; Delagrange, H.; Driga, O.; Estienne, M.; Germain, M.; Lardeux, A.; Lefevre, F.; Lenhardt, M.; Luquin, L.; Garcia, G. Martinez; Mas, A.; Matyja, A.; Pillot, P.; Schutz, Y.; Stocco, D.] Univ Nantes, CNRS, IN2P3, SUBATECH,Ecole Mines Nantes, Nantes, France. [Gotovac, S.; Mudnic, E.; Vickovic, L.] Tech Univ Split FESB, Split, Croatia. [Bartke, J.; Figiel, J.; Gladysz-Dziadus, E.; Kowalski, M.; Matyja, A.; Mayer, C.; Rybicki, A.] Polish Acad Sci, Henryk Niewodniczanski Inst Nucl Phys, Krakow, Poland. [Markert, C.; Karampatsos, L. Xaplanteris] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. [Gomez, R.; Leon Monzon, I.; Podesta-Lerma, P. L. 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R.; Wiechula, J.] Univ Tubingen, Tubingen, Germany. [Ahammed, Z.; Chattopadhyay, S.; De, S.; Dubey, A. K.; Majumdar, M. R. Dutta; Ghosh, P.; Khan, S. A.; Mohanty, B.; Muhuri, S.; Nayak, T. K.; Pal, S. K.; Saini, J.; Singaraju, R.; Singha, S.; Sinha, B. C.; Viyogi, Y. P.] Ctr Variable Energy Cyclotron, Kolkata, India. [Altsybeev, I.; Asryan, A.; Feofilov, G.; Ivanov, A.; Kolojvari, A.; Kondratiev, V.; Lakomov, I.; Ochirov, A.; Vechernin, V.; Vinogradov, L.; Zarochentsev, A.] St Petersburg State Univ, V Fock Inst Phys, St Petersburg, Russia. [Girard, M. R.; Graczykowski, L. K.; Janik, M. A.; Kisiel, A.; Oleniacz, J.; Ostrowski, P.; Pawlak, T.; Peryt, W.; Pluta, J.; Traczyk, T.; Zbroszczyk, H.] Warsaw Univ Technol, Warsaw, Poland. [Borissov, A.; Cormier, T. M.; Dobrin, A.; Don, C. Kottachchi Kankanamge; Loggins, V. R.; Mlynarz, J.; Pavlinov, A.; Prasad, S. K.; Pruneau, C. A.; Putschke, J.; Voloshin, S.] Wayne State Univ, Detroit, MI USA. [Adare, A. M.; Aronsson, T.; Bruna, E.; Caines, H.; Harris, J. W.; Hicks, B.; Hille, P. T.; Ma, R.; Putschke, J.; Smirnov, N.] Yale Univ, New Haven, CT USA. [Grigoryan, A.; Hayrapetyan, A.; Kakoyan, V.; Papikyan, V.] Yerevan Phys Inst, Yerevan 375036, Armenia. [Uysal, A. Karasu] Yildiz Tekn Univ, Istanbul, Turkey. [Chang, B.; Kang, J. H.; Kim, M.; Kim, T.; Kim, B.; Kwon, Y.; Moon, T.; Song, M.; Yoon, J.] Yonsei Univ, Seoul 120749, South Korea. [Keidel, R.] Fachhsch Worms, ZTT, Worms, Germany. [Bortolin, C.] Univ Udine, Dipartimento Fis, I-33100 Udine, Italy. [Malinina, L.] Moscow MV Lomonosov State Univ, DV Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Milosevic, J.] Vinca Inst Nucl Sci, Belgrade, Serbia. RP Dainese, A (reprint author), Sezione Ist Nazl Fis Nucl, Padua, Italy. EM andrea.dainese@pd.infn.it RI Yang, Hongyan/J-9826-2014; Bearden, Ian/M-4504-2014; Sumbera, Michal/O-7497-2014; Kharlov, Yuri/D-2700-2015; Mitu, Ciprian/E-6733-2011; Usai, Gianluca/E-9604-2015; Salgado, Carlos A./G-2168-2015; Bruna, Elena/C-4939-2014; Karasu Uysal, Ayben/K-3981-2015; HAMAGAKI, HIDEKI/G-4899-2014; Pshenichnov, Igor/A-4063-2008; Altsybeev, Igor/K-6687-2013; Vechernin, Vladimir/J-5832-2013; Graczykowski, Lukasz/O-7522-2015; Janik, Malgorzata/O-7520-2015; Adamova, Dagmar/G-9789-2014; De Pasquale, Salvatore/B-9165-2008; de Cuveland, Jan/H-6454-2016; Jena, Deepika/P-2873-2015; Kurepin, Alexey/H-4852-2013; Jena, Satyajit/P-2409-2015; Akindinov, Alexander/J-2674-2016; Nattrass, Christine/J-6752-2016; Suaide, Alexandre/L-6239-2016; van der Kolk, Naomi/M-9423-2016; Deppman, Airton/J-5787-2014; Inst. of Physics, Gleb Wataghin/A-9780-2017; Ferreiro, Elena/C-3797-2017; Armesto, Nestor/C-4341-2017; Martinez Hernandez, Mario Ivan/F-4083-2010; Ferretti, Alessandro/F-4856-2013; Vickovic, Linda/F-3517-2017; Kondratiev, Valery/J-8574-2013; Barnafoldi, Gergely Gabor/L-3486-2013; Christensen, Christian Holm/A-4901-2010; Levai, Peter/A-1544-2014; Guber, Fedor/I-4271-2013; Martinez Davalos, Arnulfo/F-3498-2013; Wagner, Vladimir/G-5650-2014; Vajzer, Michal/G-8469-2014; Krizek, Filip/G-8967-2014; Bielcikova, Jana/G-9342-2014; Blau, Dmitry/H-4523-2012; Christensen, Christian/D-6461-2012; Peitzmann, Thomas/K-2206-2012; feofilov, grigory/A-2549-2013; Williams, Crispin/A-8733-2013; Barnby, Lee/G-2135-2010; Traczyk, Tomasz/C-1310-2013; Takahashi, Jun/B-2946-2012; Mischke, Andre/D-3614-2011; Ramello, Luciano/F-9357-2013; Castillo Castellanos, Javier/G-8915-2013; Voloshin, Sergei/I-4122-2013; Zarochentsev, Andrey/J-6253-2013; beole', stefania/G-9353-2012; Sevcenco, Adrian/C-1832-2012; Chinellato, David/D-3092-2012; Yoo, In-Kwon/J-6222-2012; Turrisi, Rosario/H-4933-2012; Barbera, Roberto/G-5805-2012; Bregant, Marco/I-7663-2012; Cortese, Pietro/G-6754-2012; SCAPPARONE, EUGENIO/H-1805-2012; Felea, Daniel/C-1885-2012; Masera, Massimo/J-4313-2012; Gagliardi, Martino/J-4787-2012; Aglieri Rinella, Gianluca/I-8010-2012 OI Bearden, Ian/0000-0003-2784-3094; Sumbera, Michal/0000-0002-0639-7323; Usai, Gianluca/0000-0002-8659-8378; Salgado, Carlos A./0000-0003-4586-2758; Bruna, Elena/0000-0001-5427-1461; Karasu Uysal, Ayben/0000-0001-6297-2532; Pshenichnov, Igor/0000-0003-1752-4524; Altsybeev, Igor/0000-0002-8079-7026; Vechernin, Vladimir/0000-0003-1458-8055; Janik, Malgorzata/0000-0002-3356-3438; De Pasquale, Salvatore/0000-0001-9236-0748; de Cuveland, Jan/0000-0003-0455-1398; Jena, Deepika/0000-0003-2112-0311; Kurepin, Alexey/0000-0002-1851-4136; Jena, Satyajit/0000-0002-6220-6982; Akindinov, Alexander/0000-0002-7388-3022; Nattrass, Christine/0000-0002-8768-6468; Beole', Stefania/0000-0003-4673-8038; Suaide, Alexandre/0000-0003-2847-6556; van der Kolk, Naomi/0000-0002-8670-0408; Deppman, Airton/0000-0001-9179-6363; Ferreiro, Elena/0000-0002-4449-2356; Armesto, Nestor/0000-0003-0940-0783; Martinez Hernandez, Mario Ivan/0000-0002-8503-3009; Ferretti, Alessandro/0000-0001-9084-5784; Vickovic, Linda/0000-0002-9820-7960; Dainese, Andrea/0000-0002-2166-1874; Bhasin, Anju/0000-0002-3687-8179; Turrisi, Rosario/0000-0002-5272-337X; Kondratiev, Valery/0000-0002-0031-0741; Christensen, Christian Holm/0000-0002-1850-0121; Guber, Fedor/0000-0001-8790-3218; Martinez Davalos, Arnulfo/0000-0002-9481-9548; Christensen, Christian/0000-0002-1850-0121; Peitzmann, Thomas/0000-0002-7116-899X; feofilov, grigory/0000-0003-3700-8623; Barnby, Lee/0000-0001-7357-9904; Traczyk, Tomasz/0000-0002-6602-4094; Takahashi, Jun/0000-0002-4091-1779; Castillo Castellanos, Javier/0000-0002-5187-2779; Zarochentsev, Andrey/0000-0002-3502-8084; Sevcenco, Adrian/0000-0002-4151-1056; Chinellato, David/0000-0002-9982-9577; Barbera, Roberto/0000-0001-5971-6415; Felea, Daniel/0000-0002-3734-9439; Aglieri Rinella, Gianluca/0000-0002-9611-3696 FU Department of Science and Technology, South Africa; Calouste Gulbenkian Foundation from Lisbon; Swiss Fonds Kidagan, Armenia; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq); Financiadora de Estudos e Projetos (FINEP); National Natural Science Foundation of China (NSFC); Chinese Ministry of Education (CMOE); Ministry of Science and Technology of China (MSTC); Ministry of Education and Youth of the Czech Republic; Danish Natural Science Research Council; Carlsberg Foundation; Danish National Research Foundation; The European Research Council under the European Community; Helsinki Institute of Physics; Academy of Finland; French CNRS-IN2P3; Region Pays de Loire; Region Alsace; Region Auvergne; CEA, France; German BMBF; Helmholtz Association; General Secretariat for Research and Technology, Ministry of Development, Greece; Hungarian OTKA; National Office for Research and Technology (NKTH); Department of Atomic Energy; Department of Science and Technology of the Government of India; Istituto Nazionale di Fisica Nucleare (INFN) of Italy; MEXT, Japan; Joint Institute for Nuclear Research, Dubna; National Research Foundation of Korea (NRF); CONACYT; DGAPA, Mexico; ALFA-EC; HELEN (High-Energy physics Latin-American-European Network); Stichting voor Fundamenteel Onderzoek der Materie (FOM); Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO), Netherlands; Research Council of Norway (NFR); Polish Ministry of Science and Higher Education; National Authority for Scientific Research - NASR (Autoritatea Nationala pentru Cercetare Stiintifica - ANCS); Federal Agency of Science of the Ministry of Education and Science of Russian Federation; International Science and Technology Center; Russian Academy of Sciences; Russian Federal Agency of Atomic Energy; Russian Federal Agency for Science and Innovations; CERN-INTAS; Ministry of Education of Slovakia; CIEMAT; EELA; Ministerio de Educacion y Ciencia of Spain; Xunta de Galicia (Conselleria de Educacion); CEADEN; Cubaenergia; Cuba; IAEA (International Atomic Energy Agency); Swedish Reseach Council (VR); Knut & Alice Wallenberg Foundation (KAW); Ukraine Ministry of Education and Science; United Kingdom Science and Technology Facilities Council (STFC); The United States Department of Energy; United States National Science Foundation; State of Texas; State of Ohio; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) FX The ALICE collaboration would like to thank all its engineers and technicians for their invaluable contributions to the construction of the experiment and the CERN accelerator teams for the outstanding performance of the LHC complex. The ALICE Collaboration would like to thank M. Cacciari and H. Spiesberger for providing the pQCD predictions that are compared to these data. The ALICE collaboration acknowledges the following funding agencies for their support in building and running the ALICE detector: Department of Science and Technology, South Africa; Calouste Gulbenkian Foundation from Lisbon and Swiss Fonds Kidagan, Armenia; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), Financiadora de Estudos e Projetos (FINEP), Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP); National Natural Science Foundation of China (NSFC), the Chinese Ministry of Education (CMOE) and the Ministry of Science and Technology of China (MSTC); Ministry of Education and Youth of the Czech Republic; Danish Natural Science Research Council, the Carlsberg Foundation and the Danish National Research Foundation; The European Research Council under the European Community's Seventh Framework Programme; Helsinki Institute of Physics and the Academy of Finland; French CNRS-IN2P3, the 'Region Pays de Loire', 'Region Alsace', 'Region Auvergne' and CEA, France; German BMBF and the Helmholtz Association; General Secretariat for Research and Technology, Ministry of Development, Greece; Hungarian OTKA and National Office for Research and Technology (NKTH); Department of Atomic Energy and Department of Science and Technology of the Government of India; Istituto Nazionale di Fisica Nucleare (INFN) of Italy; MEXT Grant-in-Aid for Specially Promoted Research, Japan; Joint Institute for Nuclear Research, Dubna; National Research Foundation of Korea (NRF); CONACYT, DGAPA, Mexico, ALFA-EC and the HELEN Program (High-Energy physics Latin-American-European Network); Stichting voor Fundamenteel Onderzoek der Materie (FOM) and the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO), Netherlands; Research Council of Norway (NFR); Polish Ministry of Science and Higher Education; National Authority for Scientific Research - NASR (Autoritatea Nationala pentru Cercetare Stiintifica - ANCS); Federal Agency of Science of the Ministry of Education and Science of Russian Federation, International Science and Technology Center, Russian Academy of Sciences, Russian Federal Agency of Atomic Energy, Russian Federal Agency for Science and Innovations and CERN-INTAS; Ministry of Education of Slovakia; CIEMAT, EELA, Ministerio de Educacion y Ciencia of Spain, Xunta de Galicia (Conselleria de Educacion), CEADEN, Cubaenergia, Cuba, and IAEA (International Atomic Energy Agency); Swedish Reseach Council (VR) and Knut & Alice Wallenberg Foundation (KAW); Ukraine Ministry of Education and Science; United Kingdom Science and Technology Facilities Council (STFC); The United States Department of Energy, the United States National Science Foundation, the State of Texas, and the State of Ohio. NR 36 TC 46 Z9 46 U1 3 U2 92 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 128 DI 10.1007/JHEP01(2012)128 PG 30 WC Physics, Particles & Fields SC Physics GA 890YP UT WOS:000300183300045 ER PT J AU Banerjee, P Martin, A Sanz, V AF Banerjee, Piyali Martin, Adam Sanz, Veronica TI Distinguishing among technicolor/warped scenarios in dileptons SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Phenomenology of Field Theories in Higher Dimensions ID LOW-SCALE TECHNICOLOR; ELECTROWEAK PARAMETERS; SYMMETRY-BREAKING; STANDARD MODEL; HYPERCOLOR; TEVATRON AB Models of dynamical electroweak symmetry breaking usually include new spin-1 resonances, whose couplings and masses have to satisfy electroweak precision tests. We propose to use dilepton searches to probe the underlying structure responsible for satisfying these. Using the invariant mass spectrum and charge asymmetry, we can determine the number, parity, and isospin of these resonances. We pick three models of strong/warped symmetry breaking, and show that each model produces specific features that reflect this underlying structure of electroweak symmetry breaking and cancellations. C1 [Banerjee, Piyali] Univ Montreal, Grp Particle Phys, Montreal, PQ, Canada. [Martin, Adam] Fermilab Natl Accelerator Lab, Dept Theoret Phys, Batavia, IL 60510 USA. [Sanz, Veronica] York Univ, Dept Phys & Astron, Toronto, ON M3J 2R7, Canada. RP Banerjee, P (reprint author), Univ Montreal, Grp Particle Phys, Montreal, PQ, Canada. EM piyali@lps.umontreal.ca; aomartin@fnal.gov; vsanz@yorku.ca OI Sanz, Veronica/0000-0001-8864-2507 FU Fermilab; US Department of Energy [DE-AC02-07CH11359]; NSERC FX The authors would like to thank Travis Martin for pointing out a missing, and important, reference [68]. P. B. would like to thank Aseshkrishna Datta, Y.K. Wang, B. Xiao and S-H. Zhu for useful discussions AM is supported by Fermilab operated by Fermi Research Alliance, LLC under contract number DE-AC02-07CH11359 with the US Department of Energy. VS is partly supported by NSERC funding. NR 71 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 092 DI 10.1007/JHEP01(2012)092 PG 16 WC Physics, Particles & Fields SC Physics GA 890YP UT WOS:000300183300009 ER PT J AU Catterall, S Galvez, R Joseph, A Mehta, D AF Catterall, Simon Galvez, Richard Joseph, Anosh Mehta, Dhagash TI On the sign problem in 2D lattice super Yang-Mills SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Extended Supersymmetry; Lattice Gauge Field Theories; BRST Symmetry ID NONPERTURBATIVE BRS INVARIANCE; EXACT EXTENDED SUPERSYMMETRY; DIMENSIONS; FERMIONS AB In recent years a new class of supersymmetric lattice theories have been proposed which retain one or more exact supersymmetries for non-zero lattice spacing. Recently there has been some controversy in the literature concerning whether these theories suffer from a sign problem. In this paper we address this issue by conducting simulations of the N = (2, 2) and N = (8, 8) supersymmetric Yang-Mills theories in two dimensions for the U(N) theories with N = 2, 3, 4, using the new twisted lattice formulations. Our results provide evidence that these theories do not suffer from a sign problem in the continuum limit. These results thus boost confidence that the new lattice formulations can be used successfully to explore non-perturbative aspects of four-dimensional N = 4 supersymmetric Yang-Mills theory. C1 [Catterall, Simon; Galvez, Richard; Mehta, Dhagash] Syracuse Univ, Dept Phys, Syracuse, NY 13244 USA. [Joseph, Anosh] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Catterall, S (reprint author), Syracuse Univ, Dept Phys, Syracuse, NY 13244 USA. EM smc@physics.syr.edu; ragalvez@syr.edu; anosh@lanl.gov; dbmehta@syr.edu RI Joseph, Anosh/F-9283-2012; OI Joseph, Anosh/0000-0003-4288-8207; Catterall, Simon/0000-0003-2735-2682 FU U.S. Department of Energy [DE-FG02-85ER40237]; Science Foundation Ireland [08/RFP/PHY1462]; LDRD at the Los Alamos National Laboratory FX This work was supported by the U.S. Department of Energy grant under contract no. DE-FG02-85ER40237 and Science Foundation Ireland grant 08/RFP/PHY1462. Simulations were performed using USQCD resources at Fermilab. The authors would like to acknowledge valuable conversations with Joaquin Drut and Robert Wells. AJ's work is also supported in part by the LDRD program at the Los Alamos National Laboratory. NR 41 TC 11 Z9 11 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 108 DI 10.1007/JHEP01(2012)108 PG 22 WC Physics, Particles & Fields SC Physics GA 890YP UT WOS:000300183300025 ER PT J AU Hornig, A Lee, C Walsh, JR Zuberi, S AF Hornig, Andrew Lee, Christopher Walsh, Jonathan R. Zuberi, Saba TI Double non-global logarithms in-n-out of jets SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Jets; NLO Computations; QCD ID MULTIJET CROSS-SECTIONS; HADRON-COLLISIONS; FACTORIZATION; RESUMMATION; ALGORITHM; QCD; ANNIHILATION; OBSERVABLES; ENERGY AB We derive the leading non-global logarithms (NGLs) of ratios of jet masses m(1,2) and a jet energy veto Lambda due to soft gluons splitting into regions in and out of jets. Such NGLs appear in any exclusive jet cross section with multiple jet measurements or with a veto imposed on additional jets. Here, we consider back-to-back jets of radius R produced in e(+)e(-) collisions, found with a cone or recombination algorithm. The leading NGLs are of the form alpha(2)(s)ln(2) (Lambda/m(1,2)) or alpha(2)(s)ln(2) (m(1)/m(2)). Their coefficients depend both on the algorithm and on R. We consider cone, k(T), anti-k(T), and Cambridge-Aachen algorithms. In addition to determining the full algorithmic and R dependence of the leading NGLs, we derive new relations among their coefficients. We also derive to all orders in as a factorized form for the soft function S(k(L), k(R), Lambda) in the cross section s(m(1), m(2), Lambda) in which dependence on each of the global logs of mu/k(L), mu/k(R) and mu/Lambda determined by the renormalization group are separated from one another and from the non-global logs. The same kind of soft function, its associated non-global structure, and the algorithmic dependence we derive here will also arise in exclusive jet cross sections at hadron colliders, and must be understood and brought under control to achieve precise theoretical predictions. C1 [Hornig, Andrew] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Lee, Christopher] MIT, Ctr Theoret Phys, Cambridge, MA 02139 USA. [Walsh, Jonathan R.; Zuberi, Saba] Ernest Orlando Lawrence Berkeley Natl Lab, Theoret Phys Grp, Berkeley, CA USA. [Walsh, Jonathan R.; Zuberi, Saba] Univ Calif Berkeley, Ctr Theoret Phys, Berkeley, CA 94720 USA. RP Hornig, A (reprint author), Univ Washington, Dept Phys, Box 351560, Seattle, WA 98195 USA. EM ahornig@uw.edu; clee137@mit.edu; jwalsh@lbl.gov; szuberi@lbl.gov OI Lee, Christopher/0000-0003-2385-7536 FU Offices of Nuclear and High Energy Physics of the U.S. Department of Energy [DE-FG02-96ER40956, DE-FG02-94ER40818, DE-AC02-05CH11231]; LHC Theory Initiative under the National Science Foundation [PHY-0705682] FX We would like to thank the organizers of the SCET 2011 Workshop hosted by Carnegie Mellon University and the University of Pittsburgh where some results of this work were first derived and presented, and the Institute for Nuclear Theory and the organizers of the INT program on "Frontiers of QCD" where this work was completed. We are indebted to Iain Stewart for collaboration on related work and helpful comments on a draft of this paper. We thank Randall Kelley and Matt Schwartz for comments on the results of [40]. We are grateful to Mrinal Dasgupta, Gavin Salam and Frank Tackmann for helpful feedback, and of course, we thank Zoltan Ligeti. This work is supported in part by the Offices of Nuclear and High Energy Physics of the U.S. Department of Energy under Contracts DE-FG02-96ER40956, DE-FG02-94ER40818, and DE-AC02-05CH11231. The work of JW was supported in part by a LHC Theory Initiative Postdoctoral Fellowship, under the National Science Foundation grant PHY-0705682. NR 50 TC 20 Z9 20 U1 0 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD JAN PY 2012 IS 1 AR 149 DI 10.1007/JHEP01(2012)149 PG 35 WC Physics, Particles & Fields SC Physics GA 890YP UT WOS:000300183300062 ER PT S AU Yang, SH Klingeman, DM Brown, SD AF Yang, Shihui Klingeman, Dawn M. Brown, Steven D. BE Cheng, Q TI Ethanol-Tolerant Gene Identification in Clostridium thermocellum Using Pyro-Resequencing for Metabolic Engineering SO MICROBIAL METABOLIC ENGINEERING: METHODS AND PROTOCOLS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE 454 pyrosequencing; Next-generation sequencing; Single nucleotide polymorphism; Genotyping; Clostridium thermocellum; Biofuel; Consolidated bioprocessing ID GENERATION SEQUENCING TECHNOLOGIES; ZYMOMONAS-MOBILIS; GENOME AB Classic strain development that combines random mutagenesis and selection has a long history of Success in generation of biocatalysts with industrially designed traits. However, the genetic loci contributing to the phenotypic strain changes are difficult to identify prior to genome sequencing technology advancement. In this chapter, we present the approach using Roche 454 next-generation pyro-resequencing to identify the genotypic changes such as single nucleotide polymorphisms (SNP) associated with an ethanol-tolerant strain of Clostridium thermocellum. The parameters used to filter the pyro-resequencing output for SNP identification are also discussed. These can help researchers to identify the genotypic change of other biocatalysts for strain improvement through metabolic engineering. C1 [Yang, Shihui; Klingeman, Dawn M.; Brown, Steven D.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Yang, Shihui; Klingeman, Dawn M.; Brown, Steven D.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN USA. [Yang, Shihui] Natl Renewable Energy Lab, Natl BioEnergy Ctr, Golden, CO USA. RP Yang, SH (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. RI Klingeman, Dawn/B-9415-2012; Brown, Steven/A-6792-2011; OI Klingeman, Dawn/0000-0002-4307-2560; Brown, Steven/0000-0002-9281-3898; Yang, Shihui/0000-0002-9394-9148 NR 15 TC 1 Z9 1 U1 0 U2 7 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-61779-482-7 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2012 VL 834 BP 111 EP 136 DI 10.1007/978-1-61779-483-4_9 D2 10.1007/978-1-61779-483-4 PG 26 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology GA BYT95 UT WOS:000300258300009 PM 22144357 ER PT J AU Zhang, YY Ronning, F Gofryk, K Mara, NA Haberkorn, N Zou, GF Wang, HY Lee, JH Bauer, E McCleskey, TM Burell, AK Civale, L Zhu, YT Jia, QX AF Zhang, Yingying Ronning, Filip Gofryk, Krzysztof Mara, Nathan. A. Haberkorn, Nestor Zou, Guifu Wang, Haiyan Lee, Joon H. Bauer, Eve McCleskey, Thomas M. Burell, Anthony K. Civale, Leonardo Zhu, Y. T. Jia, Quanxi TI Aligned carbon nanotubes sandwiched in epitaxial NbC film for enhanced superconductivity SO NANOSCALE LA English DT Article ID NIOBIUM CARBIDE; TRANSITION-TEMPERATURE; FIBERS; ARRAY; TRANSPARENT; BATTERIES; SHEETS; YARNS AB Highly aligned carbon nanotube (CNT) ribbons were sandwiched in epitaxial superconducting NbC films by a chemical solution deposition method. The incorporation of aligned long CNTs into NbC film enhances the normal-state conductivity and improves the superconducting properties of the assembly. C1 [Zhang, Yingying; Ronning, Filip; Gofryk, Krzysztof; Mara, Nathan. A.; Haberkorn, Nestor; Zou, Guifu; Bauer, Eve; McCleskey, Thomas M.; Burell, Anthony K.; Civale, Leonardo; Jia, Quanxi] Los Alamos Natl Lab, Div Mat Phys & Applicat, Los Alamos, NM 87545 USA. [Zhang, Yingying] Tsinghua Univ, Ctr Nano & Micro Mech, Beijing 100084, Peoples R China. [Wang, Haiyan; Lee, Joon H.] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA. [Zhu, Y. T.] N Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA. RP Zhang, YY (reprint author), Los Alamos Natl Lab, Div Mat Phys & Applicat, Los Alamos, NM 87545 USA. EM yingyingzhang@tsinghua.edu.cn; qxjia@lanl.gov RI Zhu, Yuntian/B-3021-2008; Wang, Haiyan/P-3550-2014; Zhang, Yingying/A-7260-2009; ZOU, GUIFU/C-8498-2011; Mara, Nathan/J-4509-2014; McCleskey, Thomas/J-4772-2012; Gofryk, Krzysztof/F-8755-2014; Jia, Q. X./C-5194-2008; OI Zhu, Yuntian/0000-0002-5961-7422; Wang, Haiyan/0000-0002-7397-1209; Zhang, Yingying/0000-0002-8448-3059; Gofryk, Krzysztof/0000-0002-8681-6857; Ronning, Filip/0000-0002-2679-7957; Civale, Leonardo/0000-0003-0806-3113; Mccleskey, Thomas/0000-0003-3750-3245; Mara, Nathan/0000-0002-9135-4693 NR 23 TC 8 Z9 8 U1 0 U2 25 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 J9 NANOSCALE JI Nanoscale PY 2012 VL 4 IS 7 BP 2268 EP 2271 DI 10.1039/c2nr11906d PG 4 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 909US UT WOS:000301591300011 PM 22370969 ER PT J AU Moreno, C Divins, NJ Gazquez, J Varela, M Angurell, I Llorca, J AF Moreno, Cesar Divins, Nuria J. Gazquez, Jaume Varela, Maria Angurell, Inmaculada Llorca, Jordi TI Improved thermal stability of oxide-supported naked gold nanoparticles by ligand-assisted pinning SO NANOSCALE LA English DT Article ID AU/TIO2; SIO2; NANOCATALYSTS; DENDRIMERS; CATALYSIS; DESIGN; AGENTS; SIZE AB We report a method to improve the thermal stability, up to 900 degrees C, of bare-metal (naked) gold nanoparticles supported on top of SiO2 and SrTiO3 substrates via ligand-assisted pinning. This approach leads to monodisperse naked gold nanoparticles without significant sintering after thermal annealing in air at 900 degrees C. The ligand-assisted pinning mechanism is described. C1 [Moreno, Cesar; Divins, Nuria J.; Llorca, Jordi] UPC, Ctr Recerca Nanoengn, Barcelona 08028, Spain. [Divins, Nuria J.; Llorca, Jordi] UPC, Inst Tecniques Energetiques, Barcelona 08028, Spain. [Gazquez, Jaume; Varela, Maria] UCM, Dept Fis Aplicada 3, Madrid 28040, Spain. [Gazquez, Jaume; Varela, Maria] ORNL, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Angurell, Inmaculada] Dept Quim Inorgan UB, Barcelona 08028, Spain. RP Moreno, C (reprint author), UPC, Ctr Recerca Nanoengn, Barcelona 08028, Spain. EM cesar.moreno.sierrra@upc.edu RI Gazquez, Jaume/C-5334-2012; Moreno, Cesar/G-5011-2012; Varela, Maria/H-2648-2012; Varela, Maria/E-2472-2014; Llorca, Jordi/M-8134-2014; J. Divins, Nuria/B-7332-2015; Angurell Purroy, Inmaculada/G-8774-2015 OI Gazquez, Jaume/0000-0002-2561-328X; Moreno, Cesar/0000-0003-2682-211X; Varela, Maria/0000-0002-6582-7004; Llorca, Jordi/0000-0002-7447-9582; J. Divins, Nuria/0000-0001-6010-5419; Angurell Purroy, Inmaculada/0000-0002-9537-5803 FU MICINN [CTQ2009-08795, CTQ2009-12520]; MSE Division DoE [FG02-09ER46554]; ERC [239739 STEMOX]; UPC; Materials Sciences and Engineering Division of the U. S. Department of Energy FX Financial support from the MICINN projects CTQ2009-08795 and CTQ2009-12520 and an MSE Division DoE grant (FG02-09ER46554) is acknowledged. J. L. is grateful to the ICREA Academia program, J. G. to the ERC Starting Investigator Award (grant 239739 STEMOX) and N. J. D and C. M to UPC grants. Research at the ORNL was supported by the Materials Sciences and Engineering Division of the U. S. Department of Energy (MV). We would like to thank T. Puig and X. Obradors for kindly providing us with the STO substrates and J. Puigdollers for the Si substrates. NR 21 TC 7 Z9 7 U1 0 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 2012 VL 4 IS 7 BP 2278 EP 2280 DI 10.1039/c2nr30114h PG 3 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 909US UT WOS:000301591300013 PM 22383022 ER PT J AU Descotes, V Pope, MA Ortensi, J Hebert, A AF Descotes, Vincent Pope, Michael A. Ortensi, Javier Hebert, Alain TI Studies of 2D reflector effects in cross section preparation for deep burn VHTRs SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article AB The prismatic VHTR neutronic simulation presents challenges due to thermalization of the neutrons in the graphite reflector which leads to a spectral change in the peripheral fuel blocks. Two calculation schemes were tested on a simple 2D core calculation: a single block path wherein a classical single block lattice calculation provides the homogenized cross-sections, and a supercell path where the homogenized cross-sections are generated using a lattice of a fuel block surrounded by some of its surroundings. In both paths, several group condensations were performed to assess the effect of increasing the number of groups in the core calculation from 2 to 295. Core and lattice calculations were validated with respect to MCNP. The study revealed that the supercells lead to improvement in the calculation of power shape over the single-block path. This improvement is rather pronounced with small numbers of energy groups. For larger numbers of energy groups, however, both solution methods appear to yield adequate accuracy and the improvement gained through supercells in these cases may not warrant the computational cost. Lattice depletion calculations also show that the presence of the reflector creates strong heterogeneities on isotopic densities after 1000 days of burning. (C) 2011 Elsevier B.V. All rights reserved. C1 [Descotes, Vincent; Hebert, Alain] Ecole Polytech Montreal, Inst Genie Nucl, Stn Ctr Ville, Montreal, PQ H3C 3A7, Canada. [Pope, Michael A.; Ortensi, Javier] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Hebert, A (reprint author), Ecole Polytech Montreal, Inst Genie Nucl, Stn Ctr Ville, POB 6079, Montreal, PQ H3C 3A7, Canada. EM alain.hebert@polymtl.ca RI Ortensi, Javier/B-4712-2017 OI Ortensi, Javier/0000-0003-1685-3916 FU U.S. Department of Energy (DOE), Office of Nuclear Energy (NE), under DOE Idaho Operations Office [DE-AC07-05ID14517] FX Work supported by the U.S. Department of Energy (DOE), Office of Nuclear Energy (NE), under DOE Idaho Operations Office Contract DE-AC07-05ID14517. NR 19 TC 0 Z9 0 U1 0 U2 3 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 J9 NUCL ENG DES JI Nucl. Eng. Des. PD JAN PY 2012 VL 242 BP 148 EP 156 DI 10.1016/j.nucengdes.2011.11.009 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 903AH UT WOS:000301084800017 ER PT J AU Khericha, S Harvego, E Svoboda, J EvansA, R Dalling, R AF Khericha, Soli Harvego, Edwin Svoboda, John EvansA, Robert Dalling, Ryan TI Lead coolant test facility systems design, thermal hydraulic analysis and cost estimate SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article ID VAPOR EXPLOSIONS; CORROSION; REACTORS AB The Idaho National Laboratory prepared a preliminary technical and functional requirements (T&FR), thermal hydraulic design and cost estimate for a lead coolant test facility. The purpose of this small scale facility is to simulate lead coolant fast reactor (LFR) coolant flow in an open lattice geometry core using seven electrical rods and liquid lead or lead-bismuth eutectic coolant. Based on review of current world lead or lead-bismuth test facilities and research needs listed in the Generation IV Roadmap, five broad areas of requirements were identified as listed below: Develop and demonstrate feasibility of submerged heat exchanger. Develop and demonstrate open-lattice flow in electrically heated core. Develop and demonstrate chemistry control. Demonstrate safe operation. Provision for future testing. This paper discusses the preliminary design of systems, thermal hydraulic analysis, and simplified cost estimated. The facility thermal hydraulic design is based on the maximum simulated core power using seven electrical heater rods of 420 kW; average linear heat generation rate of 300W/cm. The core inlet temperature for liquid lead or Pb/Bi eutectic is 4200 degrees C. The design includes approximately seventy-five data measurements such as pressure, temperature, and flow rates. The preliminary estimated cost of construction of the facility is $3.7M (in 2006 $). It is also estimated that the facility will require two years to be constructed and ready for operation. (C) 2011 Elsevier B.V. All rights reserved. C1 [Khericha, Soli; Harvego, Edwin; Svoboda, John; EvansA, Robert] Battelle Energy Alliance LLC, Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Dalling, Ryan] ExxonMobil Gas & Power Mkt, Houston, TX 77069 USA. RP Khericha, S (reprint author), Battelle Energy Alliance LLC, Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM slk2@inel.gov NR 46 TC 0 Z9 0 U1 2 U2 6 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 J9 NUCL ENG DES JI Nucl. Eng. Des. PD JAN PY 2012 VL 242 BP 182 EP 193 DI 10.1016/j.nucengdes.2011.10.019 PG 12 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 903AH UT WOS:000301084800020 ER PT J AU Han, SH Kwon, HJ Kim, KY Seong, JG Park, CH Kim, S Doherty, CM Thornton, AW Hill, AJ Lozano, AE Berchtoldf, KA Lee, YM AF Han, Sang Hoon Kwon, Hye Jin Kim, Keun Young Seong, Jong Geun Park, Chi Hoon Kim, Seungju Doherty, Cara M. Thornton, Aaron W. Hill, Anita J. Lozano, Angel E. Berchtoldf, Kathryn A. Lee, Young Moo TI Tuning microcavities in thermally rearranged polymer membranes for CO2 capture SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID POSITRON-ANNIHILATION LIFETIME; METAL-ORGANIC FRAMEWORKS; FREE-VOLUME DISTRIBUTION; HYDROGEN STORAGE; GAS SEPARATION; INTRINSIC MICROPOROSITY; TEMPERATURE-DEPENDENCE; CARBON-DIOXIDE; TRANSPORT; POLYBENZOXAZOLE AB Microporous materials have a great importance in catalysis, delivery, storage and separation in terms of their performance and efficiency. Most microporous materials are comprised of inorganic frameworks, while thermally rearranged (TR) polymers are a microporous organic polymer which is tuned to optimize the cavity sizes and distribution for difficult separation applications. The sub-nano sized microcavities are controlled by in situ thermal treatment conditions which have been investigated by positron annihilation lifetime spectroscopy (PALS). The size and relative number of cavities increased from room temperature to 230 degrees C resulting in improvements in both permeabilities and selectivities for H-2/CO2 separation due to the significant increase of gas diffusion and decrease of CO2 solubility. The highest performance of the well-tuned TR-polymer membrane was 206 Barrer for H-2 permeability and 6.2 of H-2/CO2 selectivity, exceeding the polymeric upper bound for gas separation membranes. C1 [Han, Sang Hoon; Kwon, Hye Jin; Kim, Keun Young; Kim, Seungju; Lee, Young Moo] Hanyang Univ, Sch Chem Engn, Coll Engn, Seoul 133791, South Korea. [Han, Sang Hoon; Doherty, Cara M.; Thornton, Aaron W.; Hill, Anita J.] Commonwealth Sci & Ind Res Org CSIRO, Div Mat Sci & Engn CMSE, Clayton, Vic 3168, Australia. [Seong, Jong Geun; Park, Chi Hoon; Lee, Young Moo] Hanyang Univ, WCU Dept Energy Engn, Coll Engn, Seoul 133791, South Korea. [Hill, Anita J.] Commonwealth Sci & Ind Res Org CSIRO, Div Proc Sci & Engn CPSE, Clayton, Vic 3168, Australia. [Lozano, Angel E.] ICTP CSIC, Inst Polimeros, Madrid 28006, Spain. [Berchtoldf, Kathryn A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Lee, YM (reprint author), Hanyang Univ, Sch Chem Engn, Coll Engn, Seoul 133791, South Korea. EM ymlee@hanyang.ac.kr RI Thornton, Aaron/A-6675-2011; Hill, Anita/B-9231-2011; Doherty, Cara/B-8081-2014; Lozano, Angel/K-1943-2014; Lee, Young Moo/G-5920-2015 OI Lozano, Angel/0000-0003-4209-3842; Lee, Young Moo/0000-0002-5047-3143 FU Korea Carbon Capture and Sequestration R&D Center under Ministry of Education, Science and Technology, Republic of Korea; World Class University through the Korea Research Foundation by the Ministry of Education, Science and Technology [R31-2008-000-10092]; Commonwealth Scientific and Industrial Research Organisation (CSIRO), Australia FX This work was supported by Korea Carbon Capture and Sequestration R&D Center under the Korea CCS 2020 Program of Ministry of Education, Science and Technology, Republic of Korea and World Class University program through the Korea Research Foundation by the Ministry of Education, Science and Technology (R31-2008-000-10092). SHH, CMD, AWT and AJH appreciate support through the OCE Science Leader scheme at Commonwealth Scientific and Industrial Research Organisation (CSIRO), Australia. NR 46 TC 35 Z9 35 U1 4 U2 46 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 13 BP 4365 EP 4373 DI 10.1039/c2cp23729f PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 904YJ UT WOS:000301235200009 PM 22270868 ER PT J AU Szanyi, J Daturi, M Clet, G Baer, DR Peden, CHF AF Szanyi, Janos Daturi, Marco Clet, Guillaume Baer, Donald R. Peden, Charles H. F. TI Well-studied Cu-BTC still serves surprises: evidence for facile Cu2+/Cu+ interchange SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID METAL-ORGANIC FRAMEWORKS; HYDROGEN STORAGE; DRUG-DELIVERY; ADSORPTION PROPERTIES; BENZENE-DERIVATIVES; SORPTION PROPERTIES; SURFACE-AREA; NITRIC-OXIDE; FT-IR; SITES AB Cu-BTC (also known as HKUST-1) is a well-characterized metal-organic framework material produced in an industrial scale and widely studied for a number of potential applications by the scientific community. The co-existence of Cu+ and Cu2+ entities has already been observed in this material, but the presence of Cu+ ions was attributed to oxide impurities. The results presented here clearly demonstrate that Cu+ ions can be present in high concentrations inside the hybrid structure. Furthermore, switching between the two copper oxidation states can be induced by redox treatments, using vacuum and/or reducing gases at different sample temperatures. C1 [Szanyi, Janos; Daturi, Marco; Peden, Charles H. F.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. [Daturi, Marco; Clet, Guillaume] Univ Caen, Catalyse & Spectrochim Lab, ENSICAEN, CNRS, F-14050 Caen, France. [Daturi, Marco; Baer, Donald R.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Daturi, M (reprint author), Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. EM marco.daturi@ensicaen.fr RI Baer, Donald/J-6191-2013; OI Baer, Donald/0000-0003-0875-5961; Peden, Charles/0000-0001-6754-9928 FU US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences; DOE Office of Biological and Environmental Research; US DOE by Battelle Memorial Institute [DE-AC05-76RL01830]; EMSL FX We gratefully acknowledge the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle Memorial Institute under contract number DE-AC05-76RL01830. M. D. gratefully acknowledges EMSL for W. Wiley Visiting Scientist Fellowship. NR 69 TC 23 Z9 24 U1 3 U2 64 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 2012 VL 14 IS 13 BP 4383 EP 4390 DI 10.1039/c2cp23708c PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 904YJ UT WOS:000301235200011 PM 22354204 ER PT J AU Yildirim, H Greeley, JP Sankaranarayanan, SKRS AF Yildirim, Handan Greeley, Jeffrey P. Sankaranarayanan, Subramanian K. R. S. TI The effect of concentration on Li diffusivity and conductivity in rutile TiO2 SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; LITHIUM INTERCALATION; TITANIUM-DIOXIDE; SHELL-MODEL; AB-INITIO; NANOSTRUCTURED MATERIALS; ROOM-TEMPERATURE; CHARGE-TRANSFER AB Li transport characteristics are studied by means of density functional theory (DFT) and molecular dynamics (MD) simulations in order to investigate concentration effects on Li chemical diffusivity and conductivity in TiO2 rutile. Our MD simulations predict one-dimensional diffusion of Li ions via jumps between the octahedral sites along the channels parallel to the c-axis. The diffusion barrier and diffusion coefficient (at room temperature) for the isolated Li, determined by means of DFT calculations, correspond to 60 meV and 9.1 x 10(-6) cm(2) s(-1), respectively. Such a small barrier suggests rapid mass transport along the channels. MD simulations are performed to evaluate the concentration dependent diffusivity profiles. The changes in Li energetics and dynamics are studied as a function of Li content, which is varied primarily between 10% and 50%. In addition, we consider a couple of compositions over 50% although this is above the intercalation limit. Our results suggest that Li diffusivity is strongly dependent on the Li : TiO2 ratio, and it decreases with increasing Li concentration. For instance, at room temperature, we find Li diffusivity for high concentrations (50% Li) to be three orders of magnitude slower than that for lower concentrations (10% Li). Our analyses on the energetics and dynamics suggest that the changes in the diffusivities originate from successive increases in the barriers with increasing concentration. The decrease in diffusivity as a function of increasing Li content is attributed to the fact that additional Li ions successively block the energetically preferred vacant sites along the channels. Our analyses also show that increasing Li concentration enhances the Li-Li repulsion within the channels, and as a result, diffusion is hindered. We also compare concentration-dependent diffusivities for Li diffusion in anatase, rutile and amorphous TiO2. Interestingly, we find differing concentration dependence of the diffusivity in these chemically identical but structurally non-equivalent TiO2 polymorphs. Our study suggests that these differences result from intrinsic structural characteristics of TiO2 polymorphs, which ultimately contribute to intercalation limit, diffusivity, ionic conductivity, and the electrochemical performance in energy storage applications. C1 [Yildirim, Handan; Greeley, Jeffrey P.; Sankaranarayanan, Subramanian K. R. S.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Greeley, JP (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jgreeley@anl.gov; skrssank@anl.gov FU U.S. Department of Energy, Office of Science, and 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, and Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors also thank the computational facilities provided by CNM-ANL, and Fusion Clusters, PNNL Cluster. NR 73 TC 14 Z9 14 U1 2 U2 50 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2012 VL 14 IS 13 BP 4565 EP 4576 DI 10.1039/c2cp22731b PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 904YJ UT WOS:000301235200030 PM 22354386 ER PT J AU Oh, SM Myung, ST Park, JB Scrosati, B Amine, K Sun, YK AF Oh, Seung-Min Myung, Seung-Taek Park, Jin Bum Scrosati, Bruno Amine, Khalil Sun, Yang-Kook TI Double-Structured LiMn0.85Fe0.15PO4 Coordinated with LiFePO4 for Rechargeable Lithium Batteries SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE cathode materials; electrochemistry; electrodes; lithium batteries; olivine ID ADVANCED CATHODE MATERIAL; ELECTRODE MATERIALS; PERFORMANCE; CAPACITY; MN; FE C1 [Park, Jin Bum; Scrosati, Bruno; Sun, Yang-Kook] Hanyang Univ, Dept WCU Energy Engn, Seoul 133791, South Korea. [Scrosati, Bruno] Univ Roma La Sapienza, Dept Chem, I-00185 Rome, Italy. [Amine, Khalil] Argonne Natl Lab, Electrochem Technol Program, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Myung, Seung-Taek] Sejong Univ, Fac Nanotechnol & Adv Mat Engn, Seoul 143747, South Korea. [Oh, Seung-Min; Sun, Yang-Kook] Hanyang Univ, Dept Chem Engn, Seoul 133791, South Korea. RP Scrosati, B (reprint author), Hanyang Univ, Dept WCU Energy Engn, 17 Haengdang Dong, Seoul 133791, South Korea. RI Sun, Yang-Kook/B-9157-2013; Amine, Khalil/K-9344-2013 OI Sun, Yang-Kook/0000-0002-0117-0170; NR 15 TC 53 Z9 54 U1 6 U2 94 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 8 BP 1853 EP 1856 DI 10.1002/anie.201107394 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 894SD UT WOS:000300446100017 PM 22253204 ER PT J AU Polinski, MJ Wang, SA Alekseev, EV Depmeier, W Liu, GK Haire, RG Albrecht-Schmitt, TE AF Polinski, Matthew J. Wang, Shuao Alekseev, Evgeny V. Depmeier, Wulf Liu, Guokui Haire, Richard G. Albrecht-Schmitt, Thomas E. TI Curium(III) Borate Shows Coordination Environments of Both Plutonium(III) and Americium(III) Borates SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE americium; borates; curium; luminescence; plutonium ID CATIONIC FRAMEWORK; STATE; ION; SPECTROSCOPY; CHEMISTRY; BEHAVIOR; CRYSTAL; NUMBER; RAMAN C1 [Polinski, Matthew J.; Wang, Shuao; Albrecht-Schmitt, Thomas E.] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA. [Polinski, Matthew J.; Wang, Shuao; Albrecht-Schmitt, Thomas E.] Univ Notre Dame, Dept Civil Engn & Geol Sci, Notre Dame, IN 46556 USA. [Alekseev, Evgeny V.] Forschungszentrum Julich GmbH, Inst Energy & Climate Res IEK 6, D-52428 Julich, Germany. [Depmeier, Wulf] Univ Kiel, Dept Crystallog, D-24118 Kiel, Germany. [Liu, Guokui] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA. [Haire, Richard G.] Oak Ridge Natl Lab, Transuranium Res Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Albrecht-Schmitt, TE (reprint author), Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA. EM talbrec1@nd.edu RI Wang, Shuao/H-7373-2012; Polinski, Matthew/G-9936-2013; OI Alekseev, Evgeny/0000-0002-4919-5211 NR 32 TC 24 Z9 25 U1 1 U2 34 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY SN 1433-7851 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PY 2012 VL 51 IS 8 BP 1869 EP 1872 DI 10.1002/anie.201107956 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 894SD UT WOS:000300446100021 PM 22246722 ER PT J AU Jacobson, AR Light, TEL AF Jacobson, A. R. Light, T. E. L. TI Revisiting "Narrow Bipolar Event" intracloud lightning using the FORTE satellite SO ANNALES GEOPHYSICAE LA English DT Article DE Meteorology and atmospheric dynamics; Atmospheric electricity; Lightning ID TRANSIONOSPHERIC PULSE PAIRS; OPTICAL TRANSIENT DETECTOR; RADIATION BEAM PATTERN; RADIO-FREQUENCY; DETECTION NETWORK; RETURN STROKES; POLARIZATION OBSERVATIONS; PHOTODIODE DETECTOR; VHF SIGNALS; WAVE-FORMS AB The lightning stroke called a "Narrow Bipolar Event", or NBE, is an intracloud discharge responsible for significant charge redistribution. The NBE occurs within 1020 mu s, and some associated process emits irregular bursts of intense radio noise, fading at shorter timescales, sporadically during the charge transfer. In previous reports, the NBE has been inferred to be quite different from other forms of lightning strokes, in two ways: First, the NBE has been inferred to be relatively dark (non-luminous) compared to other lightning strokes. Second, the NBE has been inferred to be isolated within the storm, usually not participating in flashes, but when it is in a flash, the NBE has been inferred to be the flash initiator. These two inferences have sufficiently stark implications for NBE physics that they should be subjected to further independent test, with improved statistics. We attempt such a test with both optical and radio data from the FORTE satellite, and with lightning-stroke data from the Los Alamos Sferic Array. We show rigorously that by the metric of triggering the PDD optical photometer aboard the FORTE satellite, NBE discharges are indeed less luminous than ordinary lightning. Referred to an effective isotropic emitter at the cloud top, NBE light output is inferred to be less than similar to 3 x 10(8) W. To address isolation of NBEs, we first expand the pool of geolocated intracloud radio recordings, by borrowing geolocations from either the same flash's or the same storm's other recordings. In this manner we generate a pool of similar to 2 x 10(5) unique and independent FORTE intracloud radio recordings, whose slant range from the satellite can be inferred. We then use this slant range to calculate the Effective Radiated Power (ERP) at the radio source, in the passband 26-49 MHz. Stratifying the radio recordings by ERP into eight bins, from a lowest bin (<5 kW) to a highest bin (>140 kW), we document a trend for the radio recordings to become more isolated in time as the ERP increases. The highest ERP bin corresponds to the intracloud emissions associated with NBEs. At the highest ERP, the only significant probability of temporal neighbors is during times following the high-ERP events. In other words, when participating in a flash, the high-ERP emissions occur at the apparent flash initiation. C1 [Jacobson, A. R.] Univ Washington, Dept Earth & Space Sci, Seattle, WA 98195 USA. [Light, T. E. L.] Los Alamos Natl Lab, ISR2, Los Alamos, NM USA. RP Jacobson, AR (reprint author), Univ Washington, Dept Earth & Space Sci, Seattle, WA 98195 USA. EM abramj@u.washington.edu FU Defense Advanced Research Projects Agency's NIMBUS; United States Department of Energy FX A. R. Jacobson has been supported in this work by a grant from the Defense Advanced Research Projects Agency's NIMBUS program, led by M. Goodman.; T. E. L. Light has participated under the auspices of the United States Department of Energy. NR 61 TC 9 Z9 10 U1 0 U2 14 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 0992-7689 EI 1432-0576 J9 ANN GEOPHYS-GERMANY JI Ann. Geophys. PY 2012 VL 30 IS 2 BP 389 EP 404 DI 10.5194/angeo-30-389-2012 PG 16 WC Astronomy & Astrophysics; Geosciences, Multidisciplinary; Meteorology & Atmospheric Sciences SC Astronomy & Astrophysics; Geology; Meteorology & Atmospheric Sciences GA 900HF UT WOS:000300876900010 ER PT J AU Abbasi, R Abdou, Y Abu-Zayyad, T Adams, J Aguilar, JA Ahlers, M Andeen, K Auffenberg, J Bai, X Baker, M Barwick, SW Bay, R Alba, JLB Beattie, K Beatty, JJ Bechet, S Becker, JK Becker, KH Benabderrahmane, ML BenZvi, S Berdermann, J Berghaus, P Berley, D Bernardini, E Bertrand, D Besson, DZ Bindig, D Bissok, M Blaufuss, E Blumenthal, J Boersma, DJ Bohm, C Bose, D Boser, S Botner, O Braun, J Brown, AM Buitink, S Carson, M Chirkin, D Christy, B Clem, J Clevermann, F Cohen, S Colnard, C Cowen, DF D'Agostino, MV Danninger, M Daughhetee, J Davis, JC De Clercq, C Demirors, L Denger, T Depaepe, O Descamps, F Desiati, P de Vries-Uiterweerd, G DeYoung, T Diaz-Velez, JC Dierckxsens, M Dreyer, J Dumm, JP Ehrlich, R Eisch, J Ellsworth, RW Engdegard, O Euler, S Evenson, PA Fadiran, O Fazely, AR Fedynitch, A Feusels, T Filimonov, K Finley, C Fischer-Wasels, T Foerster, MM Fox, BD Franckowiak, A Franke, R Gaisser, TK Gallagher, J Geisler, M Gerhardt, L Gladstone, L Glusenkamp, T Goldschmidt, A Goodman, JA Grant, D Griesel, T Gross, A Grullon, S Gurtner, M Ha, C Hallgren, A Halzen, F Han, K Hanson, K Heinen, D Helbing, K Herquet, P Hickford, S Hill, GC Hoffman, KD Homeier, A Hoshina, K Hubert, D Huelsnitz, W Hulss, JP Hulth, PO Hultqvist, K Hussain, S Ishihara, A Jacobsen, J Japaridze, GS Johansson, H Joseph, JM Kampert, KH Kappes, A Karg, T Karle, A Kelley, JL Kenny, P Kiryluk, J Kislat, F Klein, SR Kohne, JH Kohnen, G Kolanoski, H Kopke, L Kopper, S Koskinen, DJ Kowalski, M Kowarik, T Krasberg, M Krings, T Kroll, G Kuehn, K Kuwabara, T Labare, M Lafebre, S Laihem, K Landsman, H Larson, MJ Lauer, R Lunemann, J Madsen, J Majumdar, P Marotta, A Maruyama, R Mase, K Matis, HS Meagher, K Merck, M Meszaros, P Meures, T Middell, E Milke, N Miller, J Montaruli, T Morse, R Movit, SM Nahnhauer, R Nam, JW Naumann, U Niessen, P Nygren, DR Odrowski, S Olivas, A Olivo, M O'Murchadha, A Ono, M Panknin, S Paul, L de los Heros, CP Petrovic, J Piegsa, A Pieloth, D Porrata, R Posselt, J Price, PB Prikockis, M Przybylski, GT Rawlins, K Redl, P Resconi, E Rhode, W Ribordy, M Rizzo, A Rodrigues, JP Roth, P Rothmaier, F Rott, C Ruhe, T Rutledge, D Ruzybayev, B Ryckbosch, D Sander, HG Santander, M Sarkar, S Schatto, K Schmidt, T Schonwald, A Schukraft, A Schultes, A Schulz, O Schunck, M Seckel, D Semburg, B Seo, SH Sestayo, Y Seunarine, S Silvestri, A Slipak, A Spiczak, GM Spiering, C Stamatikos, M Stanev, T Stephens, G Stezelberger, T Stokstad, RG Stossl, A Stoyanov, S Strahler, EA Straszheim, T Stur, M Sullivan, GW Swillens, Q Taavola, H Taboada, I Tamburro, A Tepe, A Ter-Antonyan, S Tilav, S Toale, PA Toscano, S Tosi, D Turcan, D van Eijndhoven, N Vandenbroucke, J Van Overloop, A van Santen, J Vehring, M Voge, M Walck, C Waldenmaier, T Wallraff, M Walter, M Weaver, C Wendt, C Westerhoff, S Whitehorn, N Wiebe, K Wiebusch, CH Williams, DR Wischnewski, R Wissing, H Wolf, M Woschnagg, K Xu, C Xu, XW Yanez, JP Yodh, G Yoshida, S Zarzhitsk, P AF Abbasi, R. Abdou, Y. Abu-Zayyad, T. Adams, J. Aguilar, J. A. Ahlers, M. Andeen, K. Auffenberg, J. Bai, X. Baker, M. Barwick, S. W. Bay, R. Alba, J. L. Bazo Beattie, K. Beatty, J. J. Bechet, S. Becker, J. K. Becker, K. -H. Benabderrahmane, M. L. BenZvi, S. Berdermann, J. Berghaus, P. Berley, D. Bernardini, E. Bertrand, D. Besson, D. Z. Bindig, D. Bissok, M. Blaufuss, E. Blumenthal, J. Boersma, D. J. Bohm, C. Bose, D. Boeser, S. Botner, O. Braun, J. Brown, A. M. Buitink, S. Carson, M. Chirkin, D. Christy, B. Clem, J. Clevermann, F. Cohen, S. Colnard, C. Cowen, D. F. D'Agostino, M. V. Danninger, M. Daughhetee, J. Davis, J. C. De Clercq, C. Demiroers, L. Denger, T. Depaepe, O. Descamps, F. Desiati, P. de Vries-Uiterweerd, G. DeYoung, T. Diaz-Velez, J. C. Dierckxsens, M. Dreyer, J. Dumm, J. P. Ehrlich, R. Eisch, J. Ellsworth, R. W. Engdegard, O. Euler, S. Evenson, P. A. Fadiran, O. Fazely, A. R. Fedynitch, A. Feusels, T. Filimonov, K. Finley, C. Fischer-Wasels, T. Foerster, M. M. Fox, B. D. Franckowiak, A. Franke, R. Gaisser, T. K. Gallagher, J. Geisler, M. Gerhardt, L. Gladstone, L. Gluesenkamp, T. Goldschmidt, A. Goodman, J. A. Grant, D. Griesel, T. Gross, A. Grullon, S. Gurtner, M. Ha, C. Hallgren, A. Halzen, F. Han, K. Hanson, K. Heinen, D. Helbing, K. Herquet, P. Hickford, S. Hill, G. C. Hoffman, K. D. Homeier, A. Hoshina, K. Hubert, D. Huelsnitz, W. Huelss, J. -P. Hulth, P. O. Hultqvist, K. Hussain, S. Ishihara, A. Jacobsen, J. Japaridze, G. S. Johansson, H. Joseph, J. M. Kampert, K. -H. Kappes, A. Karg, T. Karle, A. Kelley, J. L. Kenny, P. Kiryluk, J. Kislat, F. Klein, S. R. Koehne, J. -H. Kohnen, G. Kolanoski, H. Koepke, L. Kopper, S. Koskinen, D. J. Kowalski, M. Kowarik, T. Krasberg, M. Krings, T. Kroll, G. Kuehn, K. Kuwabara, T. Labare, M. Lafebre, S. Laihem, K. Landsman, H. Larson, M. J. Lauer, R. Luenemann, J. Madsen, J. Majumdar, P. Marotta, A. Maruyama, R. Mase, K. Matis, H. S. Meagher, K. Merck, M. Meszaros, P. Meures, T. Middell, E. Milke, N. Miller, J. Montaruli, T. Morse, R. Movit, S. M. Nahnhauer, R. Nam, J. W. Naumann, U. Niessen, P. Nygren, D. R. Odrowski, S. Olivas, A. Olivo, M. O'Murchadha, A. Ono, M. Panknin, S. Paul, L. de los Heros, C. Perez Petrovic, J. Piegsa, A. Pieloth, D. Porrata, R. Posselt, J. Price, P. B. Prikockis, M. Przybylski, G. T. Rawlins, K. Redl, P. Resconi, E. Rhode, W. Ribordy, M. Rizzo, A. Rodrigues, J. P. Roth, P. Rothmaier, F. Rott, C. Ruhe, T. Rutledge, D. Ruzybayev, B. Ryckbosch, D. Sander, H. -G. Santander, M. Sarkar, S. Schatto, K. Schmidt, T. Schoenwald, A. Schukraft, A. Schultes, A. Schulz, O. Schunck, M. Seckel, D. Semburg, B. Seo, S. H. Sestayo, Y. Seunarine, S. Silvestri, A. Slipak, A. Spiczak, G. M. Spiering, C. Stamatikos, M. Stanev, T. Stephens, G. Stezelberger, T. Stokstad, R. G. Stoessl, A. Stoyanov, S. Strahler, E. A. Straszheim, T. Stuer, M. Sullivan, G. W. Swillens, Q. Taavola, H. Taboada, I. Tamburro, A. Tepe, A. Ter-Antonyan, S. Tilav, S. Toale, P. A. Toscano, S. Tosi, D. Turcan, D. van Eijndhoven, N. Vandenbroucke, J. Van Overloop, A. van Santen, J. Vehring, M. Voge, M. Walck, C. Waldenmaier, T. Wallraff, M. Walter, M. Weaver, Ch Wendt, C. Westerhoff, S. Whitehorn, N. Wiebe, K. Wiebusch, C. H. Williams, D. R. Wischnewski, R. Wissing, H. Wolf, M. Woschnagg, K. Xu, C. Xu, X. W. Yanez, J. P. Yodh, G. Yoshida, S. Zarzhitsk, P. TI Background studies for acoustic neutrino detection at the South Pole SO ASTROPARTICLE PHYSICS LA English DT Article DE Acoustic neutrino detection; Absolute noise level; Neutrino flux limit ID TELESCOPE; SIGNALS; WATER AB The detection of acoustic signals from ultra-high energy neutrino interactions is a promising method to measure the flux of cosmogenic neutrinos expected on Earth. The energy threshold for this process depends strongly on the absolute noise level in the target material. The South Pole Acoustic Test Setup (SPATS), deployed in the upper part of four boreholes of the IceCube Neutrino Observatory, has monitored the noise in Antarctic ice at the geographic South Pole for more than two years down to 500 m depth. The noise is very stable and Gaussian distributed. Lacking an in situ calibration up to now, laboratory measurements have been used to estimate the absolute noise level in the 10-50 kHz frequency range to be smaller than 20 mPa. Using a threshold trigger, sensors of the South Pole Acoustic Test Setup registered acoustic events in the IceCube detector volume and its vicinity. Acoustic signals from refreezing IceCube holes and from anthropogenic sources have been used to test the localization of acoustic events. An upper limit on the neutrino flux at energies E-v>10(11) GeV is derived from acoustic data taken over eight months. (C) 2011 Elsevier B.V. All rights reserved. C1 [Alba, J. L. Bazo; Benabderrahmane, M. L.; Berdermann, J.; Bernardini, E.; Franke, R.; Han, K.; Kislat, F.; Lauer, R.; Majumdar, P.; Middell, E.; Nahnhauer, R.; Schoenwald, A.; Spiering, C.; Stoessl, A.; Tosi, D.; Walter, M.; Wischnewski, R.; Yanez, J. P.] DESY, D-15735 Zeuthen, Germany. [Bissok, M.; Blumenthal, J.; Boersma, D. J.; Euler, S.; Geisler, M.; Gluesenkamp, T.; Heinen, D.; Huelss, J. -P.; Krings, T.; Laihem, K.; Meures, T.; Paul, L.; Schukraft, A.; Schunck, M.; Vehring, M.; Wallraff, M.; Wiebusch, C. H.] Rhein Westfal TH Aachen, Inst Phys 3, D-52056 Aachen, Germany. [Toale, P. A.; Williams, D. R.; Zarzhitsk, P.] Univ Alabama, Dept Phys & Astron, Tuscaloosa, AL 35487 USA. [Rawlins, K.] Univ Alaska, Dept Phys & Astron, Anchorage, AK 99508 USA. [Fadiran, O.; Japaridze, G. S.] Clark Atlanta Univ, CTSPS, Atlanta, GA 30314 USA. [Daughhetee, J.; Taboada, I.; Tepe, A.] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. 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EM jens.berdermann@desy.de; rolf.nahnhauer@desy.de RI Taavola, Henric/B-4497-2011; Hallgren, Allan/A-8963-2013; Botner, Olga/A-9110-2013; Tjus, Julia/G-8145-2012; Auffenberg, Jan/D-3954-2014; Koskinen, David/G-3236-2014; Aguilar Sanchez, Juan Antonio/H-4467-2015; Maruyama, Reina/A-1064-2013; Sarkar, Subir/G-5978-2011; Beatty, James/D-9310-2011; Wiebusch, Christopher/G-6490-2012; Kowalski, Marek/G-5546-2012; Tamburro, Alessio/A-5703-2013 OI Schukraft, Anne/0000-0002-9112-5479; Perez de los Heros, Carlos/0000-0002-2084-5866; Taavola, Henric/0000-0002-2604-2810; Buitink, Stijn/0000-0002-6177-497X; Carson, Michael/0000-0003-0400-7819; Hubert, Daan/0000-0002-4365-865X; Benabderrahmane, Mohamed Lotfi/0000-0003-4410-5886; Auffenberg, Jan/0000-0002-1185-9094; Koskinen, David/0000-0002-0514-5917; Aguilar Sanchez, Juan Antonio/0000-0003-2252-9514; Maruyama, Reina/0000-0003-2794-512X; Sarkar, Subir/0000-0002-3542-858X; Beatty, James/0000-0003-0481-4952; Ter-Antonyan, Samvel/0000-0002-5788-1369; Wiebusch, Christopher/0000-0002-6418-3008; FU US National Science Foundation-Office of Polar Programs; US National Science Foundation-Physics Division; University of Wisconsin Alumni Research Foundation; Grid Laboratory Of Wisconsin (GLOW) grid infrastructure at the University of Wisconsin - Madison; Open Science Grid (OSG) grid infrastructure; US Department of Energy; National Energy Research Scientific Computing Center; Louisiana Optical Network Initiative (LONI) grid computing resources; National Science and Engineering Research Council of Canada; Swedish Research Council; Swedish Polar Research Secretariat; Swedish National Infrastructure for Computing (SNIC); Knut and Alice Wallenberg Foundation, Sweden; German Ministry for Education and Research (BMBF); Deutsche Forschungsgemeinschaft (DFG); Research Department of Plasmas; Complex Interactions (Bochum), Germany; Fund for Scientific Research (FNRS-FWO); FWO; Flanders Institute; Belgian Federal Science Policy Office (Belspo); University of Oxford, United Kingdom; Marsden Fund, NewZealand; Japan Society for Promotion of Science (JSPS); Swiss National Science Foundation (SNSF), Switzerland; EU; Capes Foundation, Ministry of Education of Brazil FX We acknowledge the support from the following agencies: US National Science Foundation-Office of Polar Programs, US National Science Foundation-Physics Division, University of Wisconsin Alumni Research Foundation, the Grid Laboratory Of Wisconsin (GLOW) grid infrastructure at the University of Wisconsin - Madison, the Open Science Grid (OSG) grid infrastructure; US Department of Energy, and National Energy Research Scientific Computing Center, the Louisiana Optical Network Initiative (LONI) grid computing resources; National Science and Engineering Research Council of Canada; Swedish Research Council, Swedish Polar Research Secretariat, Swedish National Infrastructure for Computing (SNIC), and Knut and Alice Wallenberg Foundation, Sweden; German Ministry for Education and Research (BMBF), Deutsche Forschungsgemeinschaft (DFG), Research Department of Plasmas with Complex Interactions (Bochum), Germany; Fund for Scientific Research (FNRS-FWO), FWO Odysseus programme, Flanders Institute to encourage scientific and technological research in industry (IWT), Belgian Federal Science Policy Office (Belspo); University of Oxford, United Kingdom; Marsden Fund, NewZealand; Japan Society for Promotion of Science (JSPS); the Swiss National Science Foundation (SNSF), Switzerland; A. Gross acknowledges support by the EU Marie Curie OIF Program; J.P. Rodrigues acknowledges support by the Capes Foundation, Ministry of Education of Brazil. NR 25 TC 9 Z9 9 U1 0 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-6505 J9 ASTROPART PHYS JI Astropart Phys. PD JAN PY 2012 VL 35 IS 6 BP 312 EP 324 DI 10.1016/j.astropartphys.2011.09.004 PG 13 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA 898RZ UT WOS:000300760800004 ER PT J AU Abreu, P Aglietta, M Ahn, EJ Albuquerque, IFM Allard, D Allekotte, I Allen, J Allison, P Castillo, JA Alvarez-Muniz, J Ambrosio, M Aminaei, A Anchordoqui, L Andringa, S Anticic, T Anzalone, A Aramo, C Arganda, E Arqueros, F Asorey, H Assis, P Aublin, J Ave, M Avenier, M Avila, G Backer, T Balzer, M Barber, KB Barbosa, AF Bardenet, R Barroso, SLC Baughman, B Bauml, J Beatty, JJ Becker, BR Becker, KH Belletoile, A Bellido, JA BenZvi, S Berat, C Bertou, X Biermann, PL Billoir, P Blanco, F Blanco, M Bleve, C Blumer, H Bohacova, M Boncioli, D Bonifazi, C Bonino, R Borodai, N Brack, J Brogueira, P Brown, WC Bruijn, R Buchholz, P Bueno, A Burton, RE Caballero-Mora, KS Caramete, L Caruso, R Castellina, A Catalano, O Cataldi, G Cazon, L Cester, R Chauvin, J Cheng, SH 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CA Pierre Auger Collaboration TI Search for signatures of magnetically-induced alignment in the arrival directions measured by the Pierre Auger Observatory SO ASTROPARTICLE PHYSICS LA English DT Article DE Ultra-high energy cosmic rays; Pierre auger observatory; Arrival directions ID FIELD; DETECTOR AB We present the results of an analysis of data recorded at the Pierre Auger Observatory in which we search for groups of directionally-aligned events (or 'multiplets') which exhibit a correlation between arrival direction and the inverse of the energy. These signatures are expected from sets of events coming from the same source after having been deflected by intervening coherent magnetic fields. The observation of several events from the same source would open the possibility to accurately reconstruct the position of the source and also measure the integral of the component of the magnetic field orthogonal to the trajectory of the cosmic rays. 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J.; Chou, A.; Fazzini, N.; Glass, H.; Hojvat, C.; Kasper, P.; Kuehn, F.; Lebrun, P.; Mantsch, P.; Mazur, P. O.; Spinka, H.] Fermilab Natl Accelerator Lab, Batavia, IL USA. [Keivani, A.; Matthews, J.; Shadkam, A.; Sutherland, M. S.; Yuan, G.] Louisiana State Univ, Baton Rouge, LA 70803 USA. [Dhital, N.; Diaz, J. C.; Fick, B.; Kieckhafer, R. M.; Nitz, D.; Yapici, T.] Michigan Technol Univ, Houghton, MI 49931 USA. [Allen, J.; Chou, A.; Farrar, G.; Roberts, J.; Zaw, I.] NYU, New York, NY USA. [Paul, T.; Swain, J.] Northeastern Univ, Boston, MA 02115 USA. [Allison, P.; Baughman, B.; Beatty, J. J.; Grashorn, E.; Griffith, N.; Morris, C.; Stapleton, J.; Sutherland, M. S.] Ohio State Univ, Columbus, OH 43210 USA. [Caballero-Mora, K. S.; Cheng, S. H.; Coutu, S.; Criss, A.; Sommers, P.; Ulrich, R.] Penn State Univ, University Pk, PA 16802 USA. [Matthews, J.] Southern Univ, Baton Rouge, LA USA. [Cronin, J.; Luis, P. Facal San; Hollon, N.; Ionita, F.; Kotera, K.; Monasor, M.; Olinto, A.; Privitera, P.; Rouille-d'Orfeuil, B.; Schmidt, F.; Williams, C.; Yamamoto, T.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA. [Petermann, E.; Snow, G. R.] Univ Nebraska, Lincoln, NE USA. [Becker, B. R.; Gesterling, K.; Gold, M. S.; Hague, J. D.; Matthews, J. A. J.; Miller, W.; Phan, N.] Univ New Mexico, Albuquerque, NM 87131 USA. [BenZvi, S.; Pfendner, C.; Westerhoff, S.] Univ Wisconsin, Madison, WI USA. [Anchordoqui, L.] Univ Wisconsin, Milwaukee, WI 53201 USA. [Diep, P. N.; Dong, P. N.; Nhung, P. T.; Thao, N. T.] Inst Nucl Sci & Technol, Hanoi, Vietnam. [Yamamoto, T.] Konan Univ, Kobe, Hyogo, Japan. RP Abreu, P (reprint author), Univ Tecn Lisboa, LIP, P-1100 Lisbon, Portugal. EM auger_spokepersons@fnal.gov RI Vazquez, Jose Ramon/K-2272-2015; Martello, Daniele/J-3131-2012; Insolia, Antonio/M-3447-2015; de Mello Neto, Joao/C-5822-2013; Lozano-Bahilo, Julio/F-4881-2016; scuderi, mario/O-7019-2014; zas, enrique/I-5556-2015; Sarkar, Subir/G-5978-2011; Arqueros, Fernando/K-9460-2014; Guarino, Fausto/I-3166-2012; Moura Santos, Edivaldo/K-5313-2016; Gouffon, Philippe/I-4549-2012; Pimenta, Mario/M-1741-2013; Ros, German/L-4764-2014; Di Giulio, Claudio/B-3319-2015; Bueno, Antonio/F-3875-2015; Parente, Gonzalo/G-8264-2015; dos Santos, Eva/N-6351-2013; Alvarez-Muniz, Jaime/H-1857-2015; Rosado, Jaime/K-9109-2014; Valino, Ines/J-8324-2012; Carvalho Jr., Washington/H-9855-2015; Espadanal, Joao/I-6618-2015; De Donato, Cinzia/J-9132-2015; Schovanek, Petr/G-7117-2014; Vicha, Jakub/G-8440-2014; Travnicek, Petr/G-8814-2014; Smida, Radomir/G-6314-2014; Ridky, Jan/H-6184-2014; Chudoba, Jiri/G-7737-2014; Pech, Miroslav/G-5760-2014; Garcia Pinto, Diego/J-6724-2014; Pastor, Sergio/J-6902-2014; Tome, Bernardo/J-4410-2013; Espirito Santo, Maria Catarina/L-2341-2014; Bleve, Carla/J-2521-2012; Brogueira, Pedro/K-3868-2012; Chinellato, Jose Augusto/I-7972-2012; Yushkov, Alexey/A-6958-2013; Falcke, Heino/H-5262-2012; Ebr, Jan/H-8319-2012; Nierstenhofer, Nils/H-3699-2013; Goncalves, Patricia /D-8229-2013; Prouza, Michael/F-8514-2014; Mandat, Dusan/G-5580-2014; Bohacova, Martina/G-5898-2014; Nozka, Libor/G-5550-2014; Cazon, Lorenzo/G-6921-2014; Albuquerque, Ivone/H-4645-2012; Muller, Marcio Aparecido/H-9112-2012; D'Urso, Domenico/I-5325-2012; Chinellato, Carola Dobrigkeit /F-2540-2011; Fauth, Anderson/F-9570-2012; de souza, Vitor/D-1381-2012; Todero Peixoto, Carlos Jose/G-3873-2012; Shellard, Ronald/G-4825-2012; Pesce, Roberto/G-5791-2011; Caramete, Laurentiu/C-2328-2011; Petrolini, Alessandro/H-3782-2011; de Almeida, Rogerio/L-4584-2016; De Domenico, Manlio/B-5826-2014; Abreu, Pedro/L-2220-2014; Navas, Sergio/N-4649-2014; Assis, Pedro/D-9062-2013; Blanco, Francisco/F-1131-2015; Conceicao, Ruben/L-2971-2014; Sao Carlos Institute of Physics, IFSC/USP/M-2664-2016; Beatty, James/D-9310-2011; Bonino, Raffaella/S-2367-2016; Rodriguez Frias, Maria /A-7608-2015; Oliva, Pietro/K-5915-2015; Inst. of Physics, Gleb Wataghin/A-9780-2017; De Mitri, Ivan/C-1728-2017; Rodriguez Fernandez, Gonzalo/C-1432-2014; Nosek, Dalibor/F-1129-2017; OI Vazquez, Jose Ramon/0000-0001-9217-5219; Martello, Daniele/0000-0003-2046-3910; Insolia, Antonio/0000-0002-9040-1566; de Mello Neto, Joao/0000-0002-3234-6634; Lozano-Bahilo, Julio/0000-0003-0613-140X; scuderi, mario/0000-0001-9026-5317; zas, enrique/0000-0002-4430-8117; Sarkar, Subir/0000-0002-3542-858X; Arqueros, Fernando/0000-0002-4930-9282; Guarino, Fausto/0000-0003-1427-9885; Moura Santos, Edivaldo/0000-0002-2818-8813; Gouffon, Philippe/0000-0001-7511-4115; Pimenta, Mario/0000-0002-2590-0908; Ros, German/0000-0001-6623-1483; Di Giulio, Claudio/0000-0002-0597-4547; Bueno, Antonio/0000-0002-7439-4247; Parente, Gonzalo/0000-0003-2847-0461; dos Santos, Eva/0000-0002-0474-8863; Alvarez-Muniz, Jaime/0000-0002-2367-0803; Rosado, Jaime/0000-0001-8208-9480; Valino, Ines/0000-0001-7823-0154; Carvalho Jr., Washington/0000-0002-2328-7628; Espadanal, Joao/0000-0002-1301-8061; De Donato, Cinzia/0000-0002-9725-1281; Ridky, Jan/0000-0001-6697-1393; Garcia Pinto, Diego/0000-0003-1348-6735; Tome, Bernardo/0000-0002-7564-8392; Espirito Santo, Maria Catarina/0000-0003-1286-7288; Brogueira, Pedro/0000-0001-6069-4073; Chinellato, Jose Augusto/0000-0002-3240-6270; Falcke, Heino/0000-0002-2526-6724; Ebr, Jan/0000-0001-8807-6162; Goncalves, Patricia /0000-0003-2042-3759; Prouza, Michael/0000-0002-3238-9597; Cazon, Lorenzo/0000-0001-6748-8395; Albuquerque, Ivone/0000-0001-7328-0136; D'Urso, Domenico/0000-0002-8215-4542; Chinellato, Carola Dobrigkeit /0000-0002-1236-0789; Fauth, Anderson/0000-0001-7239-0288; Todero Peixoto, Carlos Jose/0000-0003-3669-8212; Shellard, Ronald/0000-0002-2983-1815; Petrolini, Alessandro/0000-0003-0222-7594; Garcia, Beatriz/0000-0003-0919-2734; Dembinski, Hans/0000-0003-3337-3850; Del Peral, Luis/0000-0003-2580-5668; Coutu, Stephane/0000-0003-2923-2246; de Almeida, Rogerio/0000-0003-3104-2724; De Domenico, Manlio/0000-0001-5158-8594; Abreu, Pedro/0000-0002-9973-7314; Navas, Sergio/0000-0003-1688-5758; Assis, Pedro/0000-0001-7765-3606; Blanco, Francisco/0000-0003-4332-434X; Conceicao, Ruben/0000-0003-4945-5340; Beatty, James/0000-0003-0481-4952; Rodriguez Frias, Maria /0000-0002-2550-4462; Rizi, Vincenzo/0000-0002-5277-6527; Mussa, Roberto/0000-0002-0294-9071; Ulrich, Ralf/0000-0002-2535-402X; Knapp, Johannes/0000-0003-1519-1383; Tiwari, Dhirendra Kumar/0000-0002-6754-3398; Mertsch, Philipp/0000-0002-2197-3421; Zamorano, Bruno/0000-0002-4286-2835; Petrera, Sergio/0000-0002-6029-1255; Bonino, Raffaella/0000-0002-4264-1215; Aramo, Carla/0000-0002-8412-3846; de Jong, Sijbrand/0000-0002-3120-3367; Marsella, Giovanni/0000-0002-3152-8874; La Rosa, Giovanni/0000-0002-3931-2269; Asorey, Hernan/0000-0002-4559-8785; Andringa, Sofia/0000-0002-6397-9207; Mantsch, Paul/0000-0002-8382-7745; Aglietta, Marco/0000-0001-8354-5388; Maccarone, Maria Concetta/0000-0001-8722-0361; Kothandan, Divay/0000-0001-9048-7518; Castellina, Antonella/0000-0002-0045-2467; maldera, simone/0000-0002-0698-4421; Matthews, James/0000-0002-1832-4420; Yuan, Guofeng/0000-0002-1907-8815; Salamida, Francesco/0000-0002-9306-8447; Catalano, Osvaldo/0000-0002-9554-4128; Ravignani, Diego/0000-0001-7410-8522; Segreto, Alberto/0000-0001-7341-6603; Navarro Quirante, Jose Luis/0000-0002-9915-1735; Cataldi, Gabriella/0000-0001-8066-7718; Oliva, Pietro/0000-0002-3572-3255; De Mitri, Ivan/0000-0002-8665-1730; Rodriguez Fernandez, Gonzalo/0000-0002-4683-230X; Nosek, Dalibor/0000-0001-6219-200X; Sigl, Guenter/0000-0002-4396-645X; Anzalone, Anna/0000-0003-1849-198X; Gomez Berisso, Mariano/0000-0001-5530-0180 FU Comision Nacional de Energia Atomica; Fundacion Antorchas; Gobierno De La Provincia de Mendoza; Municipalidad de Malargue; NDM Holdings and Valle Las Lenas, Argentina; Australian Research Council; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq); Financiadora de Estudos e Projetos (FINEP); Fundacao de Amparo a Pesquisa do Estado de Rio de Janeiro (FAPERJ); Fundacao de Amparo A Pesquisa do Estado de Sao Paulo (FAPESP); Ministerio de Ciencia e Tecnologia (MCT), Brazil; AVCR [AV0Z10100502, AV0Z10100522]; GAAV [KJB100100904]; MSMT-CR, Czech Republic [LA08016, LC527, 1M06002, MSM0021620859]; Centre de Calcul IN2P3/CNRS; Centre National de la Recherche Scientifique (CNRS); Conseil Regional Ile-de-France; Departement Physique Nucleaire et Corpusculaire (PNC-IN2P3/CNRS); Departement Sciences de l'Univers (SDU-INSU/CNRS), France; Bundesministerium fur Bildung und Forschung (BMBF); Deutsche Forschungsgemeinschaft (DFG); Finanzministerium Baden-Wurttemberg; Helmholtz-Gemeinschaft Deutscher Forschungszentren (HGF); Ministerium fur Wissenschaft und Forschung; Nordrhein-Westfalen; Ministerium fur Wissenschaft, Forschung und Kunst, Baden-Wurttemberg, Germany; Istituto Nazionale di Fisica Nucleare (INFN); Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR), Italy; Consejo Nacional de Ciencia y Tecnologia (CONACYT), Mexico; Ministerie van Onderwijs; Cultuur en Wetenschap; Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO); Stichting voor Fundamenteel Onderzoek der Materie (FOM), Netherlands; Ministry of Science and Higher Education, Poland [1 P03 D 014 30, N202 090 31/0623, PAP/218/2006]; Fundacao para a Ciencia e a Tecnologia, Portugal; Ministry for Higher Education, Science, and Technology; Slovenian Research Agency, Slovenia; Comunidad de Madrid; Consejeria de Educacion de la Comunidad de Castilla La Mancha; FEDER; Ministerio de Ciencia e Innovacion; Consolider-Ingenio; Xunta de Galicia, Spain; Science and Technology Facilities Council, United Kingdom; Department of Energy [DE-AC02-07CH11359, DE-FR02-04ER41300]; National Science Foundation [0450696]; Grainger Foundation USA; ALFA-EC/HELEN; European Union [MEIF-CF-2005-025057, PIEF-GA-2008-220240]; UNESCO FX We are very grateful to the following agencies and organizations for financial support: Comision Nacional de Energia Atomica, Fundacion Antorchas, Gobierno De La Provincia de Mendoza, Municipalidad de Malargue, NDM Holdings and Valle Las Lenas, in gratitude for their continuing cooperation over land access, Argentina; the Australian Research Council; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), Financiadora de Estudos e Projetos (FINEP), Fundacao de Amparo a Pesquisa do Estado de Rio de Janeiro (FAPERJ), Fundacao de Amparo A Pesquisa do Estado de Sao Paulo (FAPESP), Ministerio de Ciencia e Tecnologia (MCT), Brazil; AVCR AV0Z10100502 and AV0Z10100522, GAAV KJB100100904, MSMT-CR LA08016, LC527, 1M06002, and MSM0021620859, Czech Republic; Centre de Calcul IN2P3/CNRS, Centre National de la Recherche Scientifique (CNRS), Conseil Regional Ile-de-France, Departement Physique Nucleaire et Corpusculaire (PNC-IN2P3/CNRS), Departement Sciences de l'Univers (SDU-INSU/CNRS), France; Bundesministerium fur Bildung und Forschung (BMBF), Deutsche Forschungsgemeinschaft (DFG), Finanzministerium Baden-Wurttemberg, Helmholtz-Gemeinschaft Deutscher Forschungszentren (HGF), Ministerium fur Wissenschaft und Forschung, Nordrhein-Westfalen, Ministerium fur Wissenschaft, Forschung und Kunst, Baden-Wurttemberg, Germany; Istituto Nazionale di Fisica Nucleare (INFN), Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR), Italy; Consejo Nacional de Ciencia y Tecnologia (CONACYT), Mexico; Ministerie van Onderwijs, Cultuur en Wetenschap, Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO), Stichting voor Fundamenteel Onderzoek der Materie (FOM), Netherlands; Ministry of Science and Higher Education, Grant Nos. 1 P03 D 014 30, N202 090 31/0623, and PAP/218/2006, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; Ministry for Higher Education, Science, and Technology, Slovenian Research Agency, Slovenia; Comunidad de Madrid, Consejeria de Educacion de la Comunidad de Castilla La Mancha, FEDER funds, Ministerio de Ciencia e Innovacion and Consolider-Ingenio 2010 (CPAN), Xunta de Galicia, Spain; Science and Technology Facilities Council, United Kingdom; Department of Energy, Contract Nos. DE-AC02-07CH11359, DE-FR02-04ER41300, National Science Foundation, Grant No. 0450696, The Grainger Foundation USA; ALFA-EC/HELEN, European Union 6th Framework Program, Grant No. MEIF-CF-2005-025057, European Union 7th Framework Program, Grant No. PIEF-GA-2008-220240, and UNESCO. NR 21 TC 10 Z9 10 U1 2 U2 38 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-6505 J9 ASTROPART PHYS JI Astropart Phys. PD JAN PY 2012 VL 35 IS 6 BP 354 EP 361 DI 10.1016/j.astropartphys.2011.10.004 PG 8 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA 898RZ UT WOS:000300760800008 ER PT J AU Xiao, LF Cao, YL Xiao, J Wang, W Kovarik, L Nie, ZM Liu, J AF Xiao, Lifen Cao, Yuliang Xiao, Jie Wang, Wei Kovarik, Libor Nie, Zimin Liu, Jun TI High capacity, reversible alloying reactions in SnSb/C nanocomposites for Na-ion battery applications SO CHEMICAL COMMUNICATIONS LA English DT Article ID ELECTRODE MATERIAL; ANODE MATERIALS; SODIUM; LITHIUM; CARBON; INSERTION; CATHODE AB A new SnSb/C nanocomposite based on Na alloying reactions is demonstrated as anode for Na-ion battery applications. The electrode can achieve an exceptionally high capacity (544 mA h g(-1), almost double that of intercalation carbon materials), good rate capacity and cyclability (80% capacity retention over 50 cycles) for Na-ion storage. C1 [Xiao, Lifen; Cao, Yuliang; Xiao, Jie; Wang, Wei; Kovarik, Libor; Nie, Zimin; Liu, Jun] Pacific NW Natl Lab, Richland, WA 99352 USA. [Xiao, Lifen] Cent China Normal Univ, Coll Chem, Wuhan 430079, Peoples R China. [Cao, Yuliang] Wuhan Univ, Coll Chem & Mol Sci, Wuhan 430072, Peoples R China. RP Liu, J (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM Jun.Liu@pnnl.gov RI Wang, Wei/F-4196-2010; Kovarik, Libor/L-7139-2016; OI Wang, Wei/0000-0002-5453-4695; Kovarik, Libor/0000-0002-2418-6925 FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC020105-FWP12152]; DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL) FX This research 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. The TEM study was conducted 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 Pacific Northwest National Laboratory (PNNL). PNNL is operated for DOE by Battelle. NR 24 TC 286 Z9 289 U1 34 U2 305 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 J9 CHEM COMMUN JI Chem. Commun. PY 2012 VL 48 IS 27 BP 3321 EP 3323 DI 10.1039/c2cc17129e PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA 902RT UT WOS:000301057400016 PM 22361490 ER PT J AU Lin, TP Nelson, RC Wu, TP Miller, JT Gabbai, FP AF Lin, Tzu-Pin Nelson, Ryan C. Wu, Tianpin Miller, Jeffrey T. Gabbai, Francois P. TI Lewis acid enhancement by juxtaposition with an onium ion: the case of a mercury stibonium complex SO CHEMICAL SCIENCE LA English DT Article ID REGULAR 2-COMPONENT HAMILTONIANS; PERFLUORO-O-PHENYLENEMERCURY; TETRAPHENYLSTIBONIUM FLUORIDE; FLUORINATED ORGANOMERCURIALS; MOLECULAR-STRUCTURE; CRYSTAL-STRUCTURES; BIDENTATE LIGANDS; CROWN COMPOUNDS; COVALENT RADII; ELEMENTS 1-118 AB While diarylmercury derivatives (Ar2Hg) are usually not Lewis acidic, we have recently observed that bis(mu-1,8-naphthalenediyl) mercury(II)(bisphenylstibonium(V)) ([2](+)), a compound that possesses a Ar2Hg moiety flanked on one of its sides by a stibonium unit, readily binds bromide or iodide ligands at the mercury center. To further investigate this behavior and understand its origin, we now report a series of results dealing with the coordination chemistry of [2](+). In particular, we show that this cation interacts with neutral donor ligands such as THF and DMAP to afford [2-THF](+) and [2-DMAP(3)](+), respectively, which have been isolated as [PF6](-) salts. 1 H and Hg-199 NMR titration experiments carried out in MSO-d(6) indicate that the mercury center of [2](+) engages heavy halide anions to afford the corresponding complexes 2-Cl, 2-Br and 2-I whose stability constants are equal to 1890 (+/- 10) M-1, 500 (+/- 10) M-1, and 145 (+/- 5) M-1, respectively. In the case of chloride, binding of a second halide ligand at antimony is observed leading to [2-Cl-2](-) which has been characterized as a [nBu(4)N]+ salt. Results obtained from titrating [2](+) against F- also indicate the formation of a complex, albeit with antimony as the primary anion binding site. Although the short Hg-Sb distances observed in these complexes (3.04-3.09 angstrom) remains essentially invariant, NBO calculations show a distinct strengthening of a 6s(Hg) -> sigma*(Sb-C) donor-acceptor interaction upon coordination of a halide to the mercury center. These NBO results also reveal weak 5d(Hg)->sigma*(Sb-C) dative interactions which, as suggested by Hg L-3 and Sb K-edge XANES measurements, are too weak to induce a measurable oxidation of the mercury center. In turn, we conclude that the enhanced Lewis acidity of the diarylmercury unit of [2](+) results from the presence of the stibonium moiety which provides a Coulombic pull for the coordination of Lewis bases while also drawing electron density away from the mercury atom via relatively weak orbital interactions. C1 [Nelson, Ryan C.; Wu, Tianpin; Miller, Jeffrey T.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Lin, Tzu-Pin; Gabbai, Francois P.] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA. RP Miller, JT (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM millerjt@anl.gov; francois@tamu.edu RI BM, MRCAT/G-7576-2011; ID, MRCAT/G-7586-2011; Gabbai, Francois/B-7575-2014; Lin, Tzu-Pin/E-1510-2014 OI Gabbai, Francois/0000-0003-4788-2998; Lin, Tzu-Pin/0000-0001-7041-7213 FU National Science Foundation [CHE-0952912]; Welch Foundation [A-1423]; Texas AM University; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Department of Energy; MRCAT FX Support by the National Science Foundation (CHE-0952912), the Welch Foundation (A-1423), and Texas A&M University (Davidson Professorship) is gratefully acknowledged. The use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. NR 73 TC 32 Z9 32 U1 4 U2 17 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 J9 CHEM SCI JI Chem. Sci. PY 2012 VL 3 IS 4 BP 1128 EP 1136 DI 10.1039/c2sc00904h PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA 903MZ UT WOS:000301122000025 ER PT J AU Peng, XH Santulli, AC Sutter, E Wong, SS AF Peng, Xiaohui Santulli, Alexander C. Sutter, Eli Wong, Stanislaus S. TI Fabrication and enhanced photocatalytic activity of inorganic core-shell nanofibers produced by coaxial electrospinning SO CHEMICAL SCIENCE LA English DT Article ID SENSITIZED SOLAR-CELLS; ENVIRONMENTAL APPLICATIONS; CORE/SHELL NANORODS; MAGNETIC-PROPERTIES; SENSING PROPERTIES; HOLLOW NANOFIBERS; NANOWIRES; DYE; NANOTUBES; COMPOSITE AB Despite the interesting properties and potentially exciting applications of multifunctional one-dimensional nanoscale heterostructures that will likely impact areas such as optoelectronics, the fabrication of high-quality one-dimensional coaxial nanostructures in a simple, cost-effective, and scalable manner still remains challenging. Herein, we demonstrate that highly uniform SnO2/TiO2 coaxial nanoscale fibers with a tunable internal morphology can be prepared in one step by means of coaxial electrospinning. Specifically, by varying the concentration of the tin precursor solution, the interior of these fibers can be tuned in terms of morphologies, ranging from filled solid to peapod-like, and even to hollow tubes. The diameters of the fiber core and the overall dimensions of the fibers were noted to be in the range of 30-160 and 200-300 nm, respectively, depending upon precursor concentration and electrospinning conditions. In particular, the photocatalytic activity of tubular SnO2/TiO2 coaxial nanofibers was found to be higher than that of commercial TiO2 photocatalysts, an observation which could be attributed to the formation of a seamless heterojunction between SnO2 and TiO2 as well as the inherent advantages of a one-dimensional tubular structure. Overall results suggest that coaxial electrospinning can be employed as a novel, facile route for the large-scale synthesis of one-dimensional inorganic coaxial nanoscale heterostructures used for a broad range of applications. C1 [Peng, Xiaohui; Santulli, Alexander C.; Wong, Stanislaus S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Sutter, Eli] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Wong, Stanislaus S.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Wong, SS (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. EM sswong@notes.cc.sunysb.edu FU U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; Department of Energy [DE-AC02-98CH10886] FX Research (including support for SSW) was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. We also acknowledge that this work was done in part at the Center for Functional Nanomaterials at Brookhaven National Laboratory, supported by the Department of Energy under contract #DE-AC02-98CH10886. We also thank Dr Martin Schoonen for his assistance with the BET measurements, Dr James Quinn for his help with scanning electron microscopy, as well as Ms Susan van Horn and Ms Amanda Tiano for their efforts with transmission electron microscopy. NR 54 TC 38 Z9 39 U1 2 U2 89 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 J9 CHEM SCI JI Chem. Sci. PY 2012 VL 3 IS 4 BP 1262 EP 1272 DI 10.1039/c2sc00436d PG 11 WC Chemistry, Multidisciplinary SC Chemistry GA 903MZ UT WOS:000301122000044 ER PT J AU Tian, J Thallapally, PK McGrail, BP AF Tian, Jian Thallapally, Praveen K. McGrail, B. Peter TI Porous organic molecular materials SO CRYSTENGCOMM LA English DT Article ID DER-WAALS HOST; CARBON-DIOXIDE; GAS-STORAGE; SINGLE-CRYSTALS; INTRINSIC MICROPOROSITY; HYDROPHOBIC DIPEPTIDES; SORPTION PROPERTIES; THERMAL-STABILITY; HYDROGEN STORAGE; DIANINS COMPOUND AB Most nanoporous materials with molecular-scale pores are composed of directional covalent or coordination bonds, such as porous metal-organic frameworks and organic network polymers. By contrast, nanoporous materials comprised of discrete organic molecules, between which there are only weak non-covalent interactions, are seldom encountered. Indeed, the majority of organic molecules pack efficiently in the solid state to minimize the void volume, leading to nonporous materials. In recent years, a large number of nanoporous organic molecular materials (crystalline or amorphous) were discovered and their porosity was confirmed by gas adsorption. All of these materials were compiled in this highlight. In addition, advantages of porous organic molecular materials over porous networks are discussed. C1 [Tian, Jian; Thallapally, Praveen K.; McGrail, B. Peter] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. RP Thallapally, PK (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. EM Praveen.Thallapally@pnnl.gov RI Tian, Jian/I-8637-2012; thallapally, praveen/I-5026-2014 OI thallapally, praveen/0000-0001-7814-4467 FU U.S. Department of Energy Office of Fossil Energy [KC020105-FWP12152]; U.S. Department of Energy Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC020105-FWP12152]; U.S. Department of Energy [DE-AC05-76RL01830] FX J. Tian and P. K. Thallapally would like to thank Prof. Jerry L. Atwood and Prof. Len J. Barbour for their support over the years. This review was not possible without support from U.S. Department of Energy's Office of Fossil Energy and Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under award KC020105-FWP12152. Pacific Northwest National Laboratory is a multiprogramming laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RL01830. NR 115 TC 103 Z9 104 U1 4 U2 101 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 2012 VL 14 IS 6 BP 1909 EP 1919 DI 10.1039/c2ce06457j PG 11 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 894RB UT WOS:000300443200001 ER PT S AU Liu, P Greenspoon, SA Yeung, SHI Scherer, JR Mathies, RA AF Liu, Peng Greenspoon, Susan A. Yeung, Stephanie H. I. Scherer, James R. Mathies, Richard A. BE Alonso, A TI Integrated Sample Cleanup and Microchip Capillary Array Electrophoresis for High-Performance Forensic STR Profiling SO DNA ELECTROPHORESIS PROTOCOLS FOR FORENSIC GENETICS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE Capillary electrophoresis; Forensic human identification; Lab-on-a-chip; PCR cleanup; Short tandem repeat analysis ID DNA; POLYACRYLAMIDE; STACKING; SOFTWARE; DEVICES; SYSTEM AB Microfluidics has the potential to significantly improve the speed, throughput, and cost performance of electrophoretic short tandem repeat (STR) analysis by translating the process into a miniaturized and integrated format. Current STR analysis bypasses the post-PCR sample cleanup step in order to save time and cost, resulting in poor injection efficiency, bias against larger loci, and delicate injection timing controls. Here we describe the operation of an integrated high-throughput sample cleanup and capillary array electrophoresis microsystem that employs a streptavidin capture gel chemistry coupled to a simple direct-injection geometry for simultaneously analyzing 12 STK samples in less than 30 min with >10-fold improved sensitivity. C1 [Liu, Peng; Yeung, Stephanie H. I.; Mathies, Richard A.] Univ Calif Berkeley, UCSF UC Berkeley Joint Grad Grp Bioengn, Berkeley, CA 94720 USA. [Liu, Peng] Sandia Natl Labs, Livermore, CA USA. [Scherer, James R.; Mathies, Richard A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Greenspoon, Susan A.] Virginia Dept Forens Sci, Richmond, VA USA. RP Liu, P (reprint author), Univ Calif Berkeley, UCSF UC Berkeley Joint Grad Grp Bioengn, Berkeley, CA 94720 USA. NR 23 TC 2 Z9 2 U1 1 U2 11 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-61779-460-5 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2012 VL 830 BP 351 EP 365 DI 10.1007/978-1-61779-461-2_24 D2 10.1007/978-1-61779-461-2 PG 15 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Genetics & Heredity SC Biochemistry & Molecular Biology; Genetics & Heredity GA BYT94 UT WOS:000300258100024 PM 22139672 ER PT J AU Kwit, C Stewart, CN AF Kwit, Charles Stewart, C. Neal TI Gene flow matters in switchgrass (Panicum virgatum L.), a potential widespread biofuel feedstock SO ECOLOGICAL APPLICATIONS LA English DT Article DE bioenergy; environmental risk; hybridization; introgression; invasiveness; seed purity; sustainability ID UNITED-STATES; CROPS; DIVERSITY; BIOENERGY; BIOMASS; POPULATIONS; MARKERS; ENERGY; BIODIVERSITY; HETEROSIS AB There currently exists a large push for the use, improvement, and expansion via landscape modification of dedicated biofuel crops (feedstocks) in the United States and in many parts of the world. Ecological concerns have been Voiced because many biofuel feedstocks exhibit characteristics associated with invasiveness, and due to potential negative consequences of agronomic genes in native wild populations. Seed purity concerns for biofuel feedstock cultivars whose seeds would be harvested in agronomic fields also exist from the agribusiness sector. The common thread underlying these concerns, which have regulatory implications, is gene flow; thus detailed knowledge of gene flow in biofuel crop plants is important in the formulation of environmental risk management plans. Here, we synthesize the current state of knowledge of gene flow in an exemplary biofuel crop, switchgrass (Panicum virgatum L.), which is native to eastern North America and is currently experiencing conventional and technological advances in biomass yields and ethanol production. Surprisingly little is known regarding aspects of switchgrass pollen flow and seed dispersal, and whether native populations of conspecific or congeneric relatives will readily cross with current agronomic switchgrass cultivars. We pose that filling these important gaps will required to confront the sustainability challenges of widespread planting of biofuel feedstocks. C1 [Kwit, Charles; Stewart, C. Neal] Univ Tennessee, Dept Plant Sci, Knoxville, TN 37996 USA. [Stewart, C. Neal] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Kwit, C (reprint author), Univ Tennessee, Dept Plant Sci, Knoxville, TN 37996 USA. EM ckwit@utk.edu FU Office of Biological and Environmental Research in the DOE Office of Science FX We thank numerous colleagues for conversations and discussions that led to the formulation of this manuscript, including F. Allen, S. Bobzin, S. Jackson, P. Keyser, K. Kline, R. Meilan, W. Parrott, J. Walton, the late H. DeSelm, and two anonymous reviewers. Neal Stewart is affiliated with the BioEnergy Science Center, which is a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. NR 63 TC 15 Z9 15 U1 1 U2 27 PU ECOLOGICAL SOC AMER PI WASHINGTON PA 1990 M STREET NW, STE 700, WASHINGTON, DC 20036 USA SN 1051-0761 J9 ECOL APPL JI Ecol. Appl. PD JAN PY 2012 VL 22 IS 1 BP 3 EP 7 PG 5 WC Ecology; Environmental Sciences SC Environmental Sciences & Ecology GA 903DG UT WOS:000301095600002 PM 22471071 ER PT J AU Dufek, EJ Lister, TE McIlwain, ME AF Dufek, Eric J. Lister, Tedd E. McIlwain, Michael E. TI Influence of Electrolytes and Membranes on Cell Operation for Syn-Gas Production SO ELECTROCHEMICAL AND SOLID STATE LETTERS LA English DT Article ID ELECTROCHEMICAL REDUCTION; CARBON-DIOXIDE; CO2 REDUCTION; METAL-ELECTRODES; OXYGEN EVOLUTION; DIMETHYL ETHER; SILVER AB The impact of membrane type and electrolyte composition for the electrochemical generation of synthesis gas (CO + H-2) using an electrolysis cell containing a Ag gas diffusion cathode is presented. Changing from a cation exchange membrane to an anion exchange membrane extended the cell operational time at low cell voltages (E-cell) without impacting product composition. The use of KOH as the catholyte decreased the E-cell and resulted in a minimum electrolyte cost reduction of 34%. The prime factor in determining operational time at low E-cell was the ability to maintain a sufficiently high anolyte pH. (C) 2012 The Electrochemical Society. [DOI:10.1149/2.010204esl] All rights reserved. C1 [Dufek, Eric J.; Lister, Tedd E.; McIlwain, Michael E.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Dufek, EJ (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM tedd.lister@inl.gov RI Dufek, Eric/B-8847-2017 OI Dufek, Eric/0000-0003-4802-1997 FU INL Laboratory Directed Research and Development (LDRD) under DOE Idaho Operations Office; U.S. Department of Energy [DE-AC07-05ID14517] FX Work supported through the INL Laboratory Directed Research and Development (LDRD) Program under DOE Idaho Operations Office. This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, 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 19 TC 18 Z9 18 U1 1 U2 21 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 1099-0062 J9 ELECTROCHEM SOLID ST JI Electrochem. Solid State Lett. PY 2012 VL 15 IS 4 BP B48 EP B50 DI 10.1149/2.010204esl PG 3 WC Electrochemistry; Materials Science, Multidisciplinary SC Electrochemistry; Materials Science GA 891KG UT WOS:000300215100009 ER PT J AU Sathre, R Chester, M Cain, J Masanet, E AF Sathre, Roger Chester, Mikhail Cain, Jennifer Masanet, Eric TI A framework for environmental assessment of CO2 capture and storage systems SO ENERGY LA English DT Article DE Carbon capture and storage; Life-cycle assessment; Environmental impacts; Climate change mitigation ID LIFE-CYCLE ASSESSMENT; LAND-USE CHANGE; CARBON CAPTURE; ENERGY TECHNOLOGIES; UNRESOLVED PROBLEMS; POWER-GENERATION; EMISSIONS; GAS; TRANSPORT; IMPACTS AB Carbon dioxide capture and storage (CCS) is increasingly seen as a way for society to enjoy the benefits of fossil fuel energy sources while avoiding the climate disruption associated with fossil CO2 emissions. A decision to deploy CCS technology at scale should be based on robust information on its overall costs and benefits. Life-cycle assessment (LCA) is a framework for holistic assessment of the energy and environmental footprint of a system, and can provide crucial information to policy-makers, scientists, and engineers as they develop and deploy CCS systems. We identify seven key issues that should be considered to ensure that conclusions and recommendations from CCS LCA are robust: energy penalty, functional units, scale-up challenges, non-climate environmental impacts, uncertainty management, policy-making needs, and market effects. Several recent life-cycle studies have focused on detailed assessments of individual CCS technologies and applications. While such studies provide important data and information on technology performance, such case-specific data are inadequate to fully inform the decision making process. LCA should aim to describe the system-wide environmental implications of CCS deployment at scale, rather than a narrow analysis of technological performance of individual power plants. (C) 2011 Elsevier Ltd. All rights reserved. C1 [Sathre, Roger; Masanet, Eric] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Chester, Mikhail] Arizona State Univ, Tempe, AZ USA. [Cain, Jennifer; Masanet, Eric] Univ Calif Berkeley, Berkeley, CA 94720 USA. RP Sathre, R (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM rsathre@lbl.gov RI Masanet, Eric /I-5649-2012 FU US Department of Energy [DE-AC02-05CH11231]; Advanced Research Projects Agency-Energy (ARPA-E), US Department of Energy FX This work was conducted at Lawrence Berkeley National Laboratory under the US Department of Energy Contract No. DE-AC02-05CH11231. The work was funded by the Advanced Research Projects Agency-Energy (ARPA-E), US Department of Energy. NR 55 TC 29 Z9 29 U1 3 U2 23 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-5442 J9 ENERGY JI Energy PD JAN PY 2012 VL 37 IS 1 BP 540 EP 548 DI 10.1016/j.energy.2011.10.050 PG 9 WC Thermodynamics; Energy & Fuels SC Thermodynamics; Energy & Fuels GA 894ZK UT WOS:000300465800053 ER PT J AU Coughlin, K AF Coughlin, Katie TI A mathematical analysis of full fuel cycle energy use SO ENERGY LA English DT Article DE Full fuel cycle; EROI; Net energy analysis ID NATURAL-GAS; INVESTMENT; EMISSIONS; RETURN; COAL AB Given concerns about the environmental impacts of fossil fuel use, there is a keen interest in developing a broad range of new energy sources and technologies. This in turn creates a need for metrics that can reliably quantify the costs, benefits, and potential trade-offs of different alternatives. In this paper, we present a definition of a full fuel-cycle metric that is flexibile enough to describe a wide variety of energy production chains, and has sufficient mathematical rigor to allow meaningful comparisons between them. The term FFC (full fuel cycle) refers to the complete fuel production chain including extraction, processing, conveyance to the retail distribution center and delivery to final consumers. For ease of use in applications, the metric is defined as an FFC multiplier which, when applied to the point-of-use energy consumption, gives an estimate of the FFC energy use. We also show that the FFC multiplier can be used to provide precise and intuitively reasonable definitions of other energy production metrics such as EROI (energy return on energy invested). The multiplier is a non-linear function of a set of energy-intensity parameters that depend only on directly observable physical data. (C) 2011 Elsevier Ltd. All rights reserved. C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Coughlin, K (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM kcoughlin@lbl.gov FU Building Technologies, U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Building Technologies, U.S. Department of Energy under Contract No. DE-AC02-05CH11231. We would like to thank Gabrielle Wong-Parodi, David Fridley, Andy Sturges and Lisa Thompson for early reviews and comments on this paper. NR 30 TC 2 Z9 2 U1 1 U2 8 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-5442 J9 ENERGY JI Energy PD JAN PY 2012 VL 37 IS 1 BP 698 EP 708 DI 10.1016/j.energy.2011.10.021 PG 11 WC Thermodynamics; Energy & Fuels SC Thermodynamics; Energy & Fuels GA 894ZK UT WOS:000300465800069 ER PT J AU Thom, RM Diefenderfer, HL Vavrinec, J Borde, AB AF Thom, Ronald M. Diefenderfer, Heida L. Vavrinec, John Borde, Amy B. TI Restoring Resiliency: Case Studies from Pacific Northwest Estuarine Eelgrass (Zostera marina L.) Ecosystems SO ESTUARIES AND COASTS LA English DT Article DE Zostera marina; Eelgrass resilience; Ecological restoration ID CRAB CANCER-MAGISTER; RESTORATION PROJECTS; SEAGRASS ECOSYSTEMS; GENETIC DIVERSITY; ECOLOGICAL RESTORATION; ADAPTIVE MANAGEMENT; RECOVERY; HABITAT; WASHINGTON; OREGON AB An objective of many ecological restoration projects is to establish resilience to disturbances. Eelgrass (Zostera marina L.) represents a useful model to evaluate resilience because the plant community is dominated by one species and the estuarine environment is dynamic. Our studies of planted and reference plots used shoot density monitoring data from three projects spanning 3 to 12 years. Data show that eelgrass can recover from major shifts in pond position and shape on sandflats, as well as natural disturbances causing >20-fold change in density. However, cumulative effects of multiple stressors on unestablished plantings suggest algal blooms of unusual magnitude can tip normally marginal conditions to unfavorable. Thus, potential resilience appears to depend on landscape conditions. A dynamic equilibrium was evinced in even the deepest, lowest-density plantings, probably associated with light-mediated carrying capacity and vegetative belowground production characteristic of the Pacific Northwest. We recommend eight resilience-related planning elements to reduce uncertainties in eelgrass restoration. C1 [Thom, Ronald M.; Diefenderfer, Heida L.; Vavrinec, John; Borde, Amy B.] Pacific NW Natl Lab, Marine Sci Lab, Sequim, WA 98382 USA. RP Thom, RM (reprint author), Pacific NW Natl Lab, Marine Sci Lab, 1529 W Sequim Bay Rd, Sequim, WA 98382 USA. EM ron.thom@pnl.gov FU Washington State Department of Transportation; U.S. Army Corps of Engineers, Seattle District FX This research was supported partially by the Washington State Department of Transportation and the U.S. Army Corps of Engineers, Seattle District. We sincerely thank the organizers, Michael Weinstein and Gordon Thayer, for the opportunity to present this work at the session on resilience as part of the Restore Americas Estuaries conference, Providence, Rhode Island in October 2008. The comments by five anonymous reviewers and two editors contributed substantially to improving the manuscript. J. Smith formatted the manuscript. NR 80 TC 10 Z9 11 U1 6 U2 53 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1559-2723 J9 ESTUAR COAST JI Estuaries Coasts PD JAN PY 2012 VL 35 IS 1 BP 78 EP 91 DI 10.1007/s12237-011-9430-6 PG 14 WC Environmental Sciences; Marine & Freshwater Biology SC Environmental Sciences & Ecology; Marine & Freshwater Biology GA 898VW UT WOS:000300771500005 ER PT J AU Chen, JS Hoversten, GM AF Chen, Jinsong Hoversten, G. Michael TI Joint inversion of marine seismic AVA and CSEM data using statistical rock-physics models and Markov random fields SO GEOPHYSICS LA English DT Article ID CHAIN MONTE-CARLO; DISTRIBUTIONS; SIMULATIONS AB Joint inversion of seismic AVA and CSEM data requires rock-physics relationships to link seismic attributes to electric properties. Ideally, we can connect them through reservoir parameters (e.g., porosity and water saturation) by developing physical-based models, such as Gassmann's equations and Archie's law, using nearby borehole logs. This could be difficult in the exploration stage because information available is typically insufficient for choosing suitable rock-physics models and for subsequently obtaining reliable estimates of the associated parameters. The use of improper rock-physics models and the inaccuracy of the estimates of model parameters may cause misleading inversion results. Conversely, it is easy to derive statistical relationships among seismic and electric attributes and reservoir parameters from distant borehole logs. In this study, we developed a Bayesian model to jointly invert seismic AVA and CSEM data for reservoir parameters using statistical rock-physics models; the spatial dependence of geophysical and reservoir parameters were carried out by lithotypes through Markov random fields. We applied the developed model to a synthetic case that simulates a CO2 monitoring application. We derived statistical rock-physics relations from borehole logs at one location and estimated seismic P- and S-wave velocity ratio, acoustic impedance, density, electric resistivity, lithotypes, porosity, and water saturation at three different locations by conditioning to seismic AVA and CSEM data. Comparison of the inversion results with their corresponding true values showed that the correlation-based statistical rock-physics models provide significant information for improving the joint inversion results. C1 [Chen, Jinsong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Hoversten, G. Michael] Chevron Energy Technol Co, San Ramon, CA USA. RP Chen, JS (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM jchen@lbl.gov; hovg@chevron.com RI Chen, Jinsong/A-1374-2009 FU Chevron Energy Technology Company; U.S. Department of Energy; LBNL [DE-AC02-05CH11231] FX The work is funded by Chevron Energy Technology Company. We wish to thank Joe Stefani from Chevron for generating the 2D synthetic model and Chevron for permission to publish this work. This work was also partially supported by the U.S. Department of Energy and LBNL under contract no. DE-AC02-05CH11231. NR 30 TC 6 Z9 7 U1 0 U2 5 PU SOC EXPLORATION GEOPHYSICISTS PI TULSA PA 8801 S YALE ST, TULSA, OK 74137 USA SN 0016-8033 EI 1942-2156 J9 GEOPHYSICS JI Geophysics PD JAN-FEB PY 2012 VL 77 IS 1 BP R65 EP R80 DI 10.1190/GEO2011-0219.1 PG 16 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 898UH UT WOS:000300767000038 ER PT J AU Ganshin, A Oda, T Saito, M Maksyutov, S Valsala, V Andres, RJ Fisher, RE Lowry, D Lukyanov, A Matsueda, H Nisbet, EG Rigby, M Sawa, Y Toumi, R Tsuboi, K Varlagin, A Zhuravlev, R AF Ganshin, A. Oda, T. Saito, M. Maksyutov, S. Valsala, V. Andres, R. J. Fisher, R. E. Lowry, D. Lukyanov, A. Matsueda, H. Nisbet, E. G. Rigby, M. Sawa, Y. Toumi, R. Tsuboi, K. Varlagin, A. Zhuravlev, R. TI A global coupled Eulerian-Lagrangian model and 1 x 1 km CO2 surface flux dataset for high-resolution atmospheric CO2 transport simulations SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID PARTICLE DISPERSION MODEL; TECHNICAL NOTE; STILT MODEL; EMISSIONS; TIME; INVERSION; JAPAN; TRAJECTORIES; TSUKUBA; RUSSIA AB We designed a method to simulate atmospheric CO2 concentrations at several continuous observation sites around the globe using surface fluxes at a very high spatial resolution. The simulations presented in this study were performed using the Global Eulerian-Lagrangian Coupled Atmospheric model (GELCA), comprising a Lagrangian particle dispersion model coupled to a global atmospheric tracer transport model with prescribed global surface CO2 flux maps at a 1x1 km resolution. The surface fluxes used in the simulations were prepared by assembling the individual components of terrestrial, oceanic and fossil fuel CO2 fluxes. This experimental setup (i. e. a transport model running at a medium resolution, coupled to a high-resolution Lagrangian particle dispersion model together with global surface fluxes at a very high resolution), which was designed to represent high-frequency variations in atmospheric CO2 concentration, has not been reported at a global scale previously. Two sensitivity experiments were performed: (a) using the global transport model without coupling to the Lagrangian dispersion model, and (b) using the coupled model with a reduced resolution of surface fluxes, in order to evaluate the performance of Eulerian-Lagrangian coupling and the role of high-resolution fluxes in simulating high-frequency variations in atmospheric CO2 concentrations. A correlation analysis between observed and simulated atmospheric CO2 concentrations at selected locations revealed that the inclusion of both Eulerian-Lagrangian coupling and highresolution fluxes improves the high-frequency simulations of the model. The results highlight the potential of a coupled Eulerian-Lagrangian model in simulating high-frequency atmospheric CO2 concentrations at many locations worldwide. The model performs well in representing observations of atmospheric CO2 concentrations at high spatial and temporal resolutions, especially for coastal sites and sites located close to sources of large anthropogenic emissions. While this study focused on simulations of CO2 concentrations, the model could be used for other atmospheric compounds with known estimated emissions. C1 [Ganshin, A.; Lukyanov, A.; Zhuravlev, R.] Cent Aerol Observ, Dolgoprudnyi, Russia. [Oda, T.; Saito, M.; Maksyutov, S.; Valsala, V.] Natl Inst Environm Studies, Ctr Global Environm Res, Tsukuba, Ibaraki, Japan. [Andres, R. J.] Oak Ridge Natl Lab, Carbon Dioxide Informat Anal Ctr, Oak Ridge, TN USA. [Fisher, R. E.; Lowry, D.; Nisbet, E. G.] Univ London, Dept Earth Sci, London, England. [Matsueda, H.; Sawa, Y.; Tsuboi, K.] Meteorol Res Inst, Tsukuba, Ibaraki 305, Japan. [Rigby, M.] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England. [Toumi, R.] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London, England. [Varlagin, A.] Russian State Agr Univ, Moscow Timiryazev Agr Acad, Moscow, Russia. RP Ganshin, A (reprint author), Cent Aerol Observ, Dolgoprudnyi, Russia. EM alexander.ganshin@gmail.com RI ANDRES, ROBERT/B-9786-2012; Rigby, Matthew/A-5555-2012; Maksyutov, Shamil/G-6494-2011; Ganshin, Alexander/C-1626-2014; OI Rigby, Matthew/0000-0002-2020-9253; Maksyutov, Shamil/0000-0002-1200-9577; Ganshin, Alexander/0000-0002-2835-3145; Varlagin, Andrej/0000-0002-2549-5236 FU GOSAT at NIES, Tsukuba, Japan; US Department of Energy, the Office of Science; Biological and Environmental Research (BER) program; Oak Ridge National Laboratory (ORNL) under US Department of Energy contract [DE-AC05-00OR22725] FX We thank A. Stohl for providing the FLEXPART model and the JRA-25 long-term reanalysis cooperative research project carried out by the JMA and CRIEPI. V. Valsala acknowledges generous support by the GOSAT project at NIES, Tsukuba, Japan. R. J. Andres was sponsored by the US Department of Energy, the Office of Science, and the Biological and Environmental Research (BER) program, and worked at Oak Ridge National Laboratory (ORNL) under US Department of Energy contract DE-AC05-00OR22725. NR 53 TC 8 Z9 10 U1 0 U2 14 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 2012 VL 5 IS 1 BP 231 EP 243 DI 10.5194/gmd-5-231-2012 PG 13 WC Geosciences, Multidisciplinary SC Geology GA 900HT UT WOS:000300878300014 ER PT J AU Torr, KM Love, KT Cetinkol, OP Donaldson, LA George, A Holmes, BM Simmons, BA AF Torr, Kirk M. Love, Karen T. Cetinkol, Oezguel P. Donaldson, Lloyd A. George, Anthe Holmes, Bradley M. Simmons, Blake A. TI The impact of ionic liquid pretreatment on the chemistry and enzymatic digestibility of Pinus radiata compression wood SO GREEN CHEMISTRY LA English DT Article ID CELLULOSIC ETHANOL-PRODUCTION; STRUCTURAL FEATURES; NMR-SPECTROSCOPY; DILUTE-ACID; HYDROLYSIS; BIOMASS; LIGNIN; CRYSTALLINITY; DELIGNIFICATION; CONIFERS AB Compression wood represents a unique challenge for biochemical processing of softwoods to biofuels and chemicals on account of its high lignin and galactan, and low glucan contents. Here we report the impact of ionic liquid pretreatment on the chemistry and enzymatic digestibility of Pinus radiata compression wood and opposite wood. Samples were pretreated using 1-ethyl-3-methylimidazolium acetate at 120 degrees C and 155 degrees C for 3 h. Hemicelluloses were preferentially extracted during the pretreatment and the recovered biomass was enriched in cellulose and lignin. The pretreatment caused structural modifications to the lignin and polysaccharides that included loss of ether linkages and formation of condensed structures in the lignin, reduced cellulose crystallinity and possible depolymerisation of polysaccharide chains. The enzymatic digestibility of the cellulose was significantly enhanced in both wood types after pretreatment. Approximately 90% of the glucan was converted to glucose after enzyme treatment for 24 h following pretreatment at 120 degrees C compared to only 3-8% in untreated samples. Because the ionic liquid pretreatment was equally effective on both compression wood and opposite wood the outcome of the saccharification was largely determined by the original chemical composition of the two wood types. C1 [Torr, Kirk M.; Love, Karen T.; Donaldson, Lloyd A.] Scion, Rotorua 3046, New Zealand. [Cetinkol, Oezguel P.; George, Anthe; Holmes, Bradley M.; Simmons, Blake A.] Joint BioEnergy Inst, Deconstruct Div, Emeryville, CA USA. RP Torr, KM (reprint author), Scion, Private Bag 3020, Rotorua 3046, New Zealand. EM kirk.torr@scionresearch.com OI PERSIL CETINKOL, OZGUL/0000-0002-6632-6981; Simmons, Blake/0000-0002-1332-1810 FU New Zealand Ministry for Science and Innovation [CO4X0802]; US Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory; US Department of Energy FX This work was supported by the New Zealand Ministry for Science and Innovation under contract CO4X0802 and was part of the DOE Joint BioEnergy Institute supported by the US Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the US Department of Energy. The authors are grateful to Stefan Hill for acquiring 31C CP/MAS NMR spectra and helpful discussions, Bernadette Nanayakkara for thioacidolysis/GC-MS analysis and Katrina Martin for HPAEC analysis. NR 51 TC 37 Z9 39 U1 1 U2 31 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9262 J9 GREEN CHEM JI Green Chem. PY 2012 VL 14 IS 3 BP 778 EP 787 DI 10.1039/c2gc16362d PG 10 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA 901WS UT WOS:000300999700034 ER PT J AU Beckford, FA Thessing, J Stott, A Holder, AA Poluektov, OG Li, LY Seeram, NP AF Beckford, Floyd A. Thessing, Jeffrey Stott, Alyssa Holder, Alvin A. Poluektov, Oleg G. Li, Liya Seeram, Navindra P. TI Anticancer activity and biophysical reactivity of copper complexes of 2-(benzo[d][1,3]dioxol-5-ylmethylene)-N-alkylhydrazinecarbothioamides SO INORGANIC CHEMISTRY COMMUNICATIONS LA English DT Article DE Human serum albumin; Thiosemicarbazones; Anticancer; DNA binding; Structural variation ID TRANSITION-METAL-COMPLEXES; DNA-BINDING; THIOSEMICARBAZONE COMPLEXES; AGENTS; CELLS AB A series of copper complexes were synthesized from benzo[d][1,3]dioxole-5-carbaldehyde (piperonal) thiosemicarbazones (RHpTSC where R = H, CH3, C2H5 or C6H5 (Ph)). The complexes show interesting variations in geometry depending on the thiosemicarbazone; a dinuclear complex [Cu(HpTSC)Cl]2, a mononuclear complex [Cu(RHpTSC)2Cl2] (R = CH3 or C2H5) and another mononuclear complex [Cu(PhHpTSC)(PhpTSC)Cl] was generated. The complexes bind in a moderately strong fashion to DNA with binding constants on the order of 10(4)M(-1). They are also strong binders of human serum albumin with binding constants near 10(4) M-1. The complexes show good in vitro cytotoxic profiles against two human colon cancer cell lines (HT-116 and HT29) and two human breast cancer cell lines (MCF-7 and MDA-MB-231) with IC50 values in the low millimolar concentration range. (C) 2011 Elsevier B.V. All rights reserved. C1 [Beckford, Floyd A.; Thessing, Jeffrey; Stott, Alyssa] Lyon Coll, Div Sci, Batesville, AR 72501 USA. [Holder, Alvin A.] Univ So Mississippi, Dept Chem & Biochem, Hattiesburg, MS 39406 USA. [Poluektov, Oleg G.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Li, Liya; Seeram, Navindra P.] Univ Rhode Isl, Bioact Bot Res Lab, Dept Biomed & Pharmaceut Sci, Kingston, RI 02881 USA. RP Beckford, FA (reprint author), Lyon Coll, Div Sci, Batesville, AR 72501 USA. EM floyd.beckford@lyon.edu RI Holder, Alvin/B-6329-2016 OI Holder, Alvin/0000-0001-9618-5297 FU National Center for Research Resources [P20RR16460]; NSF CRIF:MU [0741991]; National Center for Research Resources/NIH; [P20RR016476] FX The project described was supported by Award Number P20RR16460 from the National Center for Research Resources to FAB. The content is solely the responsibility of the authors and does not necessarily represent official views of the National Center for Research Resources or the National Institutes of Health. AAH is also grateful for the use of our EMXmicro ESR spectrometer, which was funded by the NSF CRIF:MU Award # 0741991. AAH would like to note that this work was also supported in part by P20RR016476 (the Mississippi INBRE funded by the National Center for Research Resources/NIH). NR 27 TC 12 Z9 12 U1 0 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1387-7003 J9 INORG CHEM COMMUN JI Inorg. Chem. Commun. PD JAN PY 2012 VL 15 BP 225 EP 229 DI 10.1016/j.inoche.2011.10.032 PG 5 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 899JL UT WOS:000300812100053 PM 23440300 ER PT J AU Romanak, KD Smyth, RC Yang, C Hovorka, SD Rearick, M Lu, J AF Romanak, K. D. Smyth, R. C. Yang, C. Hovorka, S. D. Rearick, M. Lu, J. TI Sensitivity of groundwater systems to CO2: Application of a site-specific analysis of carbonate monitoring parameters at the SACROC CO2-enhanced oil field SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE CO2 sequestration; SACROC; Dedolomitization; Dockum; Carbon storage; Groundwater monitoring ID FRESH-WATER RESOURCES; CHEMICAL EVOLUTION; GEOLOGICAL STORAGE; SALT-DISSOLUTION; TEXAS PANHANDLE; SOUTHERN SPAIN; DEDOLOMITIZATION; AQUIFERS; LEAKAGE; DIOXIDE AB A field study and geochemical modeling of a shallow aquifer, situated above a long-running (>35 years), large-scale (similar to 250 km(2)) CO2-enhanced oil recovery site (SACROC oil field), were conducted to determine how the aquifer might react to input of injectate CO2. Because calcite dissolution is widely accepted as the process that will result from CO2 input into an aquifer, our assessment focused on carbonate-specific geochemical parameters (e.g., DIC, pH, Ca2+, and HCO3-). After a careful characterization of the geochemical system of the Dockum aquifer above SACROC, a hypothetical leak of CO2 was modeled into the system. Our analysis indicates that dedolomitization (dolomite dissolution with concurrent calcite precipitation) is the dominant native geochemical process and calcite dissolution cannot be assumed to result from CO2 input. Dedolomitization, which is widely documented and common in many hydrologic systems, is driven in the Dockum above SACROC by both natural hydrologic and human-induced mechanisms. A sensitivity analysis under simulated CO2 input for systems undergoing dedolomitization or calcite dissolution shows that both systems are relatively sensitive to CO2. Whereas the magnitude and direction of geochemical shift in pH, Ca2+, and HCO3- depend on site-specific environmental factors, the shift in DIC is relatively similar in any of the modeled environments. The implication for monitoring geologic sequestration sites is that use of current monitoring parameters may require characterization of fundamental site-specific conditions for correct prediction of the consequences of CO2 input; however characterization may not be necessary if DIC is used as the primary monitoring parameter. (C) 2011 Elsevier Ltd. All rights reserved. C1 [Romanak, K. D.; Smyth, R. C.; Yang, C.; Hovorka, S. D.; Lu, J.] Univ Texas Austin, Jackson Sch Geosci, Bur Econ Geol, Gulf Coast Carbon Ctr,Univ Stn, Austin, TX 78713 USA. [Rearick, M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Romanak, KD (reprint author), Univ Texas Austin, Jackson Sch Geosci, Bur Econ Geol, Gulf Coast Carbon Ctr,Univ Stn, Box 10, Austin, TX 78713 USA. EM katherine.romanak@beg.utexas.edu RI Lu, Jiemin/H-3581-2011; Romanak, Katherine/M-5841-2013; yang, changbing/A-3097-2009 OI Lu, Jiemin/0000-0001-6783-5510; Romanak, Katherine/0000-0002-8763-7818; yang, changbing/0000-0002-2442-2270 FU US Department of Energy (US DOE), National Energy Technology Laboratory (NETL) [DE FG26-05NT42590]; Kinder Morgan companies (KM); RCSP FX This work has been supported financially through the US Department of Energy (US DOE), National Energy Technology Laboratory (NETL) contract DE FG26-05NT42590, Southwest Regional Carbon Sequestration Partnership Program (RCSP), which was administered by New Mexico Tech with industry support from Kinder Morgan companies (KM). We greatly appreciate KM providing access to the SACROC oil-field site and cooperation of the many private landowners who allowed us to sample their water wells. In addition, this work could not have been conducted without logistical support in the field from KM, with special thanks to Nathan Mathis, whose field support greatly enhanced the project. Many thanks go to Michael Young for his extensive editorial input. We also wish to recognize the financial support of the Gulf Coast Carbon Center (GCCC) and Los Alamos National Laboratory for providing much of the analytical data from groundwater samples using RCSP funds. NR 68 TC 21 Z9 21 U1 5 U2 20 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2012 VL 6 BP 142 EP 152 DI 10.1016/j.ijggc.2011.10.011 PG 11 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA 902HA UT WOS:000301028000013 ER PT J AU Schaef, HT Ilton, ES Qafoku, O Martin, PF Felmy, AR Rosso, KM AF Schaef, H. T. Ilton, E. S. Qafoku, O. Martin, P. F. Felmy, A. R. Rosso, K. M. TI In situ XRD study of Ca2+ saturated montmorillonite (STX-1) exposed to anhydrous and wet supercritical carbon dioxide SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Carbon sequestration; Caprock; Montmorillonites; In situ XRD ID X-RAY-DIFFRACTION; SOCIETY SOURCE CLAYS; CO2 SEQUESTRATION CONDITIONS; BASE-LINE; HYDRATION PROPERTIES; MONTE-CARLO; MINERALS; DEHYDRATION; SMECTITES; WATER AB Reactions involving supercritical carbon dioxide (scCO(2)) and a calcium saturated dioctahedral smectite (Ca-STX-1) were examined by in situ high-pressure X-ray diffraction over a range of temperatures (50-100 degrees C) and pressures (90, 125, and 180 bar) relevant to long-term geologic storage of CO2. Exposure of Ca-STX-1 containing one water of hydration (1 W) to anhydrous scCO(2) at 50 degrees C and 90 bar produced an immediate increase of similar to 0.8 angstrom in the d(001) basal reflection that was sustained for the length of the experiment (similar to 44 h). Higher ordered basal reflections displayed similar shifts. Following depressurization, positions of basal reflections and FvvHM values (401) returned to initial values, with no measurable modification to the clay structure or water content. Similar results were obtained for tests conducted at 50 degrees C and higher pressures (125 and 180 bar). Exposure of Ca-STX-1 containing two waters of hydration (2 W) to scCO(2) resulted in a decrease in the d(001) reflection from 14.48 angstrom to 12.52 angstrom, after pressurization, indicating a partial loss of interlayer water. In addition, the hydration state of the clay became more homogeneous during contact with anhydrous scCO(2) and after depressurization. In the presence of scCO(2) and water, the clay achieved a 3W hydration state, based on a d(001) spacing of 18.8 angstrom. In contrast to scCO(2), comparable testing with N-2 gas indicated trivial changes in the d(001) series regardless of hydration state (1 W or 2 W). In the presence of free water and N-2, the basal spacing for the Ca-STX-1 expanded slightly, but remained in the 2W hydration state. The experiments show that potential collapse or expansion of the interlayer spacing depends on the initial hydration state of the clay and scCO(2), where 1 W clay is stable but >= 2 W layer clay loses water when exposed to anhydrous CO2. Consequently, the implications of this study depend upon the depth of the caprock. If the caprock is quite deep, then the 1 W hydration state is favored and the introduction of dry CO2 could actually help seal the formation. If the caprock is located closer to the surface where 2W or 3W montmorillonite is the predominant form then the introduction of dry CO2 should result in the creation of permeability. Further, these experiments indicate that scCO(2) can become intercalated within hydrated clays under conditions proposed for geologic storage of CO2 and act as secondary CO2 traps. (C) 2012 Published by Elsevier B.V. C1 [Schaef, H. T.; Ilton, E. S.; Qafoku, O.; Martin, P. F.; Felmy, A. R.; Rosso, K. M.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Schaef, HT (reprint author), Pacific NW Natl Lab, POB 999,MS K8-98, Richland, WA 99352 USA. EM todd.schaef@pnl.gov FU Carbon Sequestration Initiative, a Laboratory Directed Research and Development at Pacific Northwest National Laboratory (PNNL); U.S. Department of Energy Office of Basic Energy Sciences, Geosciences; DOE by Battelle Memorial Institute [DE-AC06-76RLO-1830] FX This work was supported by the Carbon Sequestration Initiative, a Laboratory Directed Research and Development program at Pacific Northwest National Laboratory (PNNL), and the U.S. Department of Energy Office of Basic Energy Sciences, Geosciences Program through a Single Investigator Small Group Research grant. Part of this work was performed at EMSL, a national scientific user facility at PNNL that is managed by the DOE's office of Biological and Environmental Research. PNNL is operated for DOE by Battelle Memorial Institute under Contract No. DE-AC06-76RLO-1830. NR 55 TC 46 Z9 46 U1 5 U2 52 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2012 VL 6 BP 220 EP 229 DI 10.1016/j.ijggc.2011.11.001 PG 10 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA 902HA UT WOS:000301028000021 ER PT J AU Buscheck, TA Sun, YW Chen, MJ Hao, Y Wolery, TJ Bourcier, WL Court, B Celia, MA Friedmann, SJ Aines, RD AF Buscheck, Thomas A. Sun, Yunwei Chen, Mingjie Hao, Yue Wolery, Thomas J. Bourcier, William L. Court, Benjamin Celia, Michael A. Friedmann, S. Julio Aines, Roger D. TI Active CO2 reservoir management for carbon storage: Analysis of operational strategies to relieve pressure buildup and improve injectivity SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE CO2 capture and storage; CO2 capture; Utilization and storage; Brine production; Pressure management; Injectivity; CO2 migration ID SALINE FORMATIONS; DIOXIDE; CAPACITY; SEQUESTRATION; AQUIFERS; EQUATION; CAPTURE AB For industrial-scale CO2 injection in saline formations, pressure buildup can limit storage capacity and security. Active CO2 Reservoir Management (ACRM) combines brine production with CO2 injection to relieve pressure buildup, increase injectivity, manipulate CO2 migration, and constrain brine leakage. By limiting pressure buildup, in magnitude, spatial extent, and duration. ACRM can reduce CO2 and brine leakage, minimize interactions with neighboring subsurface activities, allowing independent assessment and permitting, reduce the Area of Review and required duration of post-injection monitoring, and reduce cost and risk. ACRM provides benefits to reservoir management at the cost of extracting brine. The added cost must be offset by the added benefits to the storage operation and/or by creating new, valuable uses that can reduce the total added cost. Actual net cost is expected to be site specific, requiring detailed analysis that is beyond the scope of this paper, which focuses on the benefits to reservoir management. We investigate operational strategies for achieving an effective tradeoff between pressure relief/improved-injectivity and delayed CO2 breakthrough at brine producers. For vertical wells, an injection-only strategy is compared to a pressure-management strategy with brine production from a double-ring 9-spot pattern. Brine production allows injection to be steadily ramped up while staying within the pressure-buildup target, while injection-only requires a gradual ramp-down. Injector/producer horizontal-well pairs were analyzed for a range of well spacings, storage-formation thickness and area, level and dipping formations, and for homogeneous and heterogeneous permeability. When the producer is downdip of the injector, the combined influence of buoyancy and heterogeneity can delay CO2 breakthrough. Both vertical and horizontal wells can achieve pressure relief and improved CO2 injectivity, while delaying CO2 breakthrough. Pressure buildup and CO2 breakthrough are sensitive to storage-formation permeability and insensitive to all other hydrologic parameters except caprock-seal permeability, which only affects pressure buildup for injection-only cases. (C) 2011 Elsevier Ltd. All rights reserved. C1 [Buscheck, Thomas A.; Sun, Yunwei; Chen, Mingjie; Hao, Yue; Wolery, Thomas J.; Bourcier, William L.; Friedmann, S. Julio; Aines, Roger D.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Court, Benjamin; Celia, Michael A.] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA. RP Buscheck, TA (reprint author), Lawrence Livermore Natl Lab, POB 808,L-223, Livermore, CA 94551 USA. EM buscheck1@llnl.gov RI Sun, Yunwei/C-9751-2010; Aines, Roger/A-2013-2013 FU USDOE Fossil Energy, National Energy Technology Laboratory; Carbon Mitigation Initiative at Princeton University; Environmental Protection Agency [RD-83438501]; U.S. Department of Energy by LLNL [DE-AC52-07NA27344] FX This work was sponsored by USDOE Fossil Energy, National Energy Technology Laboratory, managed by Andrea McNemar, and by the Carbon Mitigation Initiative at Princeton University and by the Environmental Protection Agency under Cooperative Agreement RD-83438501. The authors acknowledge the review of Pat Berge at Lawrence Livermore National Laboratory (LLNL). The authors also appreciate the comments from the reviewers, which helped this paper become a more thorough and comprehensive treatment of this subject. This work was performed under the auspices of the U.S. Department of Energy by LLNL under contract DE-AC52-07NA27344. NR 42 TC 65 Z9 70 U1 1 U2 30 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2012 VL 6 BP 230 EP 245 DI 10.1016/j.ijggc.2011.11.007 PG 16 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA 902HA UT WOS:000301028000022 ER PT J AU Rashkeev, SN Glazoff, MV AF Rashkeev, Sergey N. Glazoff, Michael V. TI Atomic-scale mechanisms of oxygen electrode delamination in solid oxide electrolyzer cells SO INTERNATIONAL JOURNAL OF HYDROGEN ENERGY LA English DT Article DE Solid oxide electrolyzer cell; Hydrogen; Delamination; Defect; Interface ID HIGH-TEMPERATURE ELECTROLYSIS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ZR-O SYSTEM; WATER-VAPOR; ELECTROCHEMICAL-CELLS; POLARIZATION BEHAVIOR; LAMNO3(001) SURFACE; HYDROGEN-PRODUCTION; PHASE AB Materials used for different components (electrodes, electrolyte, steel interconnects, etc.) of solid oxide electrolyzer cell (SOEC) devices for hydrogen production have to function in aggressive, corrosive environments and in the presence of electric fields. This results in a number of degradation processes at interfaces between components. In this study, we used a combination of first-principles, density-functional-theory (DFT) calculations and thermodynamic modeling to elucidate the main processes that contribute into the oxygen delamination in typical SOEC device consisting of yttria-stabilized zirconia (YSZ) electrolyte and Sr-doped LaMnO3 (LSM) oxygen electrode. We found that high temperature inter-diffusion of different atoms across the LSM/YSZ interface significantly affects structural stability of the materials and their interface. In particular, we found that La and Sr substitutional defects positioned in ZrO2 oxide and near LSM/YSZ interface significantly change oxygen transport which may develop pressure buildup in the interfacial region and eventually develop delamination process. Simple models for estimating these effects are proposed, and different possibilities for inhibiting and/or mitigating undesirable delamination processes are discussed. Copyright 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. 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. RP Rashkeev, SN (reprint author), Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA. EM Sergey.Rashkeev@inl.gov; Michael.Glazoff@inl.gov FU Next Generation Nuclear Plant (NGNP) Program Management at INL; High Performance Computer (HPC) Center at INL; U.S. Department of Energy [DE-AC07-05ID14517] FX The authors would like to express gratitude to the Next Generation Nuclear Plant (NGNP) Program Management (Mr. Michael W. Patterson, Mr. Charles V. Park, and Dr. J. Stephen Herring) at INL for their continuous support of this research effort. This research was also supported in part by a grant of computer time from High Performance Computer (HPC) Center at INL. Thanks to Dr. James E. O'Brian for productive discussions. This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, 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 63 TC 16 Z9 16 U1 2 U2 39 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-3199 EI 1879-3487 J9 INT J HYDROGEN ENERG JI Int. J. Hydrog. Energy PD JAN PY 2012 VL 37 IS 2 BP 1280 EP 1291 DI 10.1016/j.ijhydene.2011.09.117 PG 12 WC Chemistry, Physical; Electrochemistry; Energy & Fuels SC Chemistry; Electrochemistry; Energy & Fuels GA 895BB UT WOS:000300470100014 ER PT J AU Phillips, AB Shivaram, BS Myneni, GR AF Phillips, A. B. Shivaram, B. S. Myneni, Ganapathi R. TI Hydrogen absorption at room temperature in nanoscale titanium benzene complexes SO INTERNATIONAL JOURNAL OF HYDROGEN ENERGY LA English DT Article DE Organo-metallic complexes; Reactive pulsed laser deposition; Nanoscale Kubas complex; Transition metal clustering; Nanogravimetry ID SANDWICH COMPOUNDS; LITHIUM-BENZENE; STORAGE; MATRIX; ATOMS; METAL; C-60 AB Room temperature gravimetric measurements of hydrogen absorption in nanoscale titanium-benzene complexes formed through reactive pulsed laser deposition (PLD) in an ultra-high vacuum chamber are reported. For complexes synthesized under the conditions of low benzene pressure (35 millitorr) a 6% by weight absorption is observed. This is in agreement with recent calculations based on density functional theory. For samples synthesized under higher benzene pressures a systematic degradation of the hydrogen absorption is observed similar to that reported earlier by us for transition metal ethylene complexes. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. C1 [Phillips, A. B.; Shivaram, B. S.] Univ Virginia, Dept Phys, Charlottesville, VA 22901 USA. [Myneni, Ganapathi R.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Phillips, AB (reprint author), Univ Virginia, Dept Phys, Charlottesville, VA 22901 USA. EM bss2d@virginia.edu FU National Science Foundation [NSF DMR 0838016]; DOE; Jefferson Science Associates, LLC. FX This work was supported partially by the National Science Foundation through grant NSF DMR 0838016. We also acknowledge support from DOE through funds administered by SURA and Jefferson Science Associates, LLC. NR 34 TC 11 Z9 11 U1 0 U2 10 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-3199 EI 1879-3487 J9 INT J HYDROGEN ENERG JI Int. J. Hydrog. Energy PD JAN PY 2012 VL 37 IS 2 BP 1546 EP 1550 DI 10.1016/j.ijhydene.2011.09.136 PG 5 WC Chemistry, Physical; Electrochemistry; Energy & Fuels SC Chemistry; Electrochemistry; Energy & Fuels GA 895BB UT WOS:000300470100041 ER PT J AU Bhouri, M Goyette, J Hardy, BJ Anton, DL AF Bhouri, Maha Goyette, Jacques Hardy, Bruce J. Anton, Donald L. TI Numerical modeling and performance evaluation of multi-tubular sodium alanate hydride finned reactor SO INTERNATIONAL JOURNAL OF HYDROGEN ENERGY LA English DT Article DE Hydrogen; Multi-tubular alanate hydride reactor; Longitudinal fins; Heat transfer ID HYDROGEN STORAGE MATERIALS; ALUMINUM HYDRIDES; HIERARCHICAL METHODOLOGY; SYSTEM; ABSORPTION; DESIGN; NAALH4; PRECURSORS; KINETICS; TANK AB The optimization of the hydrogen loading process in a multi-tubular sodium alanate hydride reactor equipped with longitudinal fins is investigated numerically. The effect of the number, thickness and tip clearance of the fins on the hydrogen charging rate is assessed, so that the fin optimal geometric properties are determined by the compromise between the hydrogen loading rate and the fin contribution to the weight and the volume of the storage system. Simulation results have shown that the hydrogen loading rate corresponding to this optimized configuration is 41% greater than the case without fins if we suppose a perfect interconnectivity between the fin tips and the internal walls of the hydride tubes. Otherwise, the amount of stored hydrogen decreases drastically. The loading of hydrogen under high charging pressures results in higher hydrogen loading rates and there is an interaction between the geometric and operating parameters leading to the optimized amount of stored hydrogen. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. C1 [Bhouri, Maha; Goyette, Jacques] Univ Quebec, Hydrogen Res Inst, Trois Rivieres, PQ G9A 5H7, Canada. [Hardy, Bruce J.; Anton, Donald L.] Computat Sci Directorate, Savannah River Natl Lab, Aiken, SC 29808 USA. RP Bhouri, M (reprint author), Univ Quebec, Hydrogen Res Inst, 3351 Blvd Forges,POB 500, Trois Rivieres, PQ G9A 5H7, Canada. EM maha.bhouri@uqtr.ca FU Canadian International Development Agency; NSERC Hydrogen Canada (H2CAN) Strategic Research Network; Natural Resources Canada; United States Department of Energy through the Hydrogen Storage Engineering Center of Excellence FX M.B. would like to thank the Canadian International Development Agency for a graduate student fellowship. This work was funded in part by the NSERC Hydrogen Canada (H2CAN) Strategic Research Network and by Natural Resources Canada.; B.J.H. and D.L.A. wish to acknowledge the support and funding of the United States Department of Energy through the Hydrogen Storage Engineering Center of Excellence. NR 44 TC 13 Z9 13 U1 0 U2 2 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-3199 J9 INT J HYDROGEN ENERG JI Int. J. Hydrog. Energy PD JAN PY 2012 VL 37 IS 2 BP 1551 EP 1567 DI 10.1016/j.ijhydene.2011.10.044 PG 17 WC Chemistry, Physical; Electrochemistry; Energy & Fuels SC Chemistry; Electrochemistry; Energy & Fuels GA 895BB UT WOS:000300470100042 ER PT J AU Teprovich, JA Motyka, T Zidan, R AF Teprovich, Joseph A., Jr. Motyka, Theodore Zidan, Ragaiy TI Hydrogen system using novel additives to catalyze hydrogen release from the hydrolysis of alane and activated aluminum SO INTERNATIONAL JOURNAL OF HYDROGEN ENERGY LA English DT Article DE Alane; Mobile hydrogen storage; Promoter additives; Aluminum hydrolysis ID FUEL-CELL APPLICATIONS; SODIUM-BOROHYDRIDE; GENERATION; WATER; AL; ALLOY; THERMODYNAMICS; POLYMORPHS; KINETICS AB Herein, we present a new system for the generation of hydrogen for use in portable power systems utilizing a two-step process that involves the thermal decomposition of alpha-AlH3 (10 wt% H-2) followed by the hydrolysis of the activated aluminum (Al+) byproduct to release additional H-2. This study focuses on the use of promoter additives (PA) to catalyze the hydrolysis of Al+. Our study has shown that the addition of water to a Al+:PA composite results in an instantaneous release of hydrogen at room temperature, without the use of transition metal catalysts. This secondary reaction increases the overall hydrogen content of the material even when the weight of the added water is accounted for. Additionally, a one-step process, in which water is added directly to the alpha-AlH3:PA composite, was also examined. Large amounts of H-2 and heat are released immediately following the addition of water and could serve a means to shorten the start-up time of the fuel cell as well as assist in the thermal decomposition of alpha-AlH3. Our study compares the use of different PA's and presents novel composites made of alpha-AlH3 and ionic hydride additives in an attempt to obtain the best performance of a hydrogen source based on alpha-AlH3. The composites were characterized by TGA-RGA, XRD, and SEM before and after H-2 release. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. C1 [Teprovich, Joseph A., Jr.; Motyka, Theodore; Zidan, Ragaiy] Energy Secur Directorate, Savannah River Natl Lab, Aiken, SC 29801 USA. RP Zidan, R (reprint author), Energy Secur Directorate, Savannah River Natl Lab, Aiken, SC 29801 USA. EM ragaiy.zidan@srnl.doe.gov FU SRNL LDRD-SI FX J.T., T.M., and R.Z. thank the SRNL LDRD-SI program for funding. We would also like to thank Mr. Joseph Wheeler (SRNL) for providing helpful assistance and support equipment as well as Dr. Kevin Fox (SRNL) for his assistance with the SEM characterization. NR 40 TC 7 Z9 7 U1 1 U2 34 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-3199 J9 INT J HYDROGEN ENERG JI Int. J. Hydrog. Energy PD JAN PY 2012 VL 37 IS 2 BP 1594 EP 1603 DI 10.1016/j.ijhydene.2011.10.041 PG 10 WC Chemistry, Physical; Electrochemistry; Energy & Fuels SC Chemistry; Electrochemistry; Energy & Fuels GA 895BB UT WOS:000300470100046 ER PT J AU Zang, HX Xu, QS Du, PW Ichiyanagi, K AF Zang, Haixiang Xu, Qingshan Du, Pengwei Ichiyanagi, Katsuhiro TI A Modified Method to Generate Typical Meteorological Years from the Long-Term Weather Database SO INTERNATIONAL JOURNAL OF PHOTOENERGY LA English DT Article ID SOLAR-RADIATION DATA; CHINA; METHODOLOGIES; NICOSIA; ATHENS; CYPRUS; REGION; ENERGY; TURKEY AB A modified typical meteorological year (TMY) method is proposed for generating TMY from practical measured weather data. A total of eleven weather indices and novel assigned weighting factors are applied in the processing of forming the TMY database. TMYs of 35 cities in China are generated based on the latest and accurate measured weather data (dry bulb temperature, relative humidity, wind velocity, atmospheric pressure, and daily global solar radiation) in the period of 1994-2010. The TMY data and typical solar radiation data are also investigated and analyzed in this paper, which are important in the utilizations of solar energy systems. C1 [Zang, Haixiang; Xu, Qingshan] Southeast Univ, Sch Elect Engn, Nanjing 210096, Jiangsu, Peoples R China. [Du, Pengwei] Pacific NW Natl Lab, Richland, WA 99352 USA. [Ichiyanagi, Katsuhiro] Aichi Inst Technol, Dept Elect & Elect Engn, Toyota, Aichi 4700392, Japan. RP Zang, HX (reprint author), Southeast Univ, Sch Elect Engn, Nanjing 210096, Jiangsu, Peoples R China. EM zanghaixiang@seu.edu.cn OI Zang, Haixiang/0000-0003-4177-2237 FU National Natural Science Foundation of China [50907010]; Research and Innovation Project for College Postgraduates of Jiangsu Province [CXLX11_0112]; Scientific Research Foundation of Graduate School of Southeast University [YBJJ1132] FX The research is financially supported by National Natural Science Foundation of China (Program no. 50907010), Research and Innovation Project for College Postgraduates of Jiangsu Province (Program no. CXLX11_0112), and The Scientific Research Foundation of Graduate School of Southeast University (YBJJ1132). The authors would like to thank the National Meteorological Information Centre, China Meteorological administration. They are also grateful to the anonymous reviewer for his/her constructive comments and suggestions on this paper. NR 29 TC 5 Z9 5 U1 0 U2 10 PU HINDAWI PUBLISHING CORP PI NEW YORK PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA SN 1110-662X EI 1687-529X J9 INT J PHOTOENERGY JI Int. J. Photoenergy PY 2012 AR 538279 DI 10.1155/2012/538279 PG 9 WC Chemistry, Physical; Energy & Fuels; Optics; Physics, Atomic, Molecular & Chemical SC Chemistry; Energy & Fuels; Optics; Physics GA 905AZ UT WOS:000301244900001 ER PT J AU Anton, SR Erturk, A Inman, DJ AF Anton, Steven R. Erturk, Alper Inman, Daniel J. TI Multifunctional Unmanned Aerial Vehicle Wing Spar for Low-Power Generation and Storage SO JOURNAL OF AIRCRAFT LA English DT Article; Proceedings Paper CT 52nd AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference/19th AIAA/ASME/AHS Adaptive Structures Conference CY APR 04-07, 2011 CL Denver, CO SP AIAA, ASME, ASCE, AHS, ASC ID ENERGY HARVESTERS; DESIGN; SYSTEMS; PLATES; MODEL AB This paper presents the investigation of a multifunctional energy harvesting and energy-storage wing spar for unmanned aerial vehicles. Multifunctional material systems combine several functionalities into a single device in order to increase performance while limiting mass and volume. Multifunctional energy harvesting can be used to provide power to remote low-power sensors on unmanned aerial vehicles, where the added weight or volume of conventional harvesting designs can hinder flight performance. In this paper, a prototype self-charging wing spar containing embedded piezoelectric and battery elements is modeled, fabricated, and tested to evaluate its energy harvesting and storage performance. A coupled electromechanical model based on the assumed modes method is developed to predict the vibration response and voltage response of a cantilevered wing spar excited under harmonic base excitation. Experiments are performed on a representative self-charging wing spar, and the results are used to verify the electromechanical model. The power-generation performance of the self-charging wing spar is investigated in detail for harmonic excitation in clamped free boundary conditions. Experiments are also conducted to demonstrate the ability of the wing spar to simultaneously harvest and store electrical energy in a multifunctional manner. It is shown that, for an input base acceleration level of +/- 0.25 g at 28.4 Hz at the base of the structure, 1.5 mW of regulated dc power is delivered from the piezoelectric layers to the thin-film battery, resulting in a stored capacity of 0.362 mAh in 1 h. C1 [Anton, Steven R.] Los Alamos Natl Lab, Engn Inst, Los Alamos, NM 87545 USA. [Erturk, Alper] Georgia Inst Technol, George W Woodruff Sch Mech Engn, Atlanta, GA 30332 USA. [Inman, Daniel J.] Univ Michigan, Dept Aerosp Engn, Ann Arbor, MI 48109 USA. RP Anton, SR (reprint author), Los Alamos Natl Lab, Engn Inst, POB 1663,Mail Stop T001, Los Alamos, NM 87545 USA. RI Erturk, Alper/B-6365-2009 NR 22 TC 13 Z9 14 U1 2 U2 19 PU AMER INST AERONAUT ASTRONAUT PI RESTON PA 1801 ALEXANDER BELL DRIVE, STE 500, RESTON, VA 22091-4344 USA SN 0021-8669 J9 J AIRCRAFT JI J. Aircr. PD JAN-FEB PY 2012 VL 49 IS 1 BP 292 EP 301 DI 10.2514/1.C031542 PG 10 WC Engineering, Aerospace SC Engineering GA 889LY UT WOS:000300076400028 ER EF