FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Haan, SW Atherton, J Clark, DS Hammel, BA Callahan, DA Cerjan, CJ Dewald, EL Dixit, S Edwards, MJ Glenzer, S Hatchett, SP Hicks, D Jones, OS Landen, OL Lindl, JD Marinak, MM MacGowan, BJ MacKinnon, AJ Meezan, NB Milovich, JL Munro, DH Robey, HF Salmonson, JD Spears, BK Suter, LJ Town, RP Weber, SV Kline, JL Wilson, DC AF Haan, S. W. Atherton, J. Clark, D. S. Hammel, B. A. Callahan, D. A. Cerjan, C. J. Dewald, E. L. Dixit, S. Edwards, M. J. Glenzer, S. Hatchett, S. P. Hicks, D. Jones, O. S. Landen, O. L. Lindl, J. D. Marinak, M. M. MacGowan, B. J. MacKinnon, A. J. Meezan, N. B. Milovich, J. L. Munro, D. H. Robey, H. F. Salmonson, J. D. Spears, B. K. Suter, L. J. Town, R. P. Weber, S. V. Kline, J. L. Wilson, D. C. TI NIF IGNITION CAMPAIGN TARGET PERFORMANCE AND REQUIREMENTS: STATUS MAY 2012 SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE National Ignition Facility; target design; requirements ID FACILITY; SPECIFICATIONS; UPDATE; LAYER AB The National Ignition Campaign (NIC) on the National Ignition Facility plans to use an indirectly driven spherical implosion to assemble and ignite a mass of D-T fuel. The NIC is currently in the process of conducting a variety of experiments using surrogate targets, meant to define various aspects of the future ignition experiment. Four platforms have been developed: Re-emit targets measure the symmetry of the early part of the pulse, keyhole targets measure the strength and time of shocks, symcap targets measure integrated performance and implosion symmetry, and ConA targets measure implosion velocity and ablator performance. Also, cryogenic layered capsules similar to the ignition design, containing a layer of either D-T or hydrodynamically equivalent tritium-rich fuel, are being fielded. These integrate the laser and target adjustments made during the tuning experiments and test the integrated performance with data on RhoR, temperature, yield, and other diagnostics. In an activity ongoing with these experiments, the point design for ignition is updated and modified as appropriate. This paper summarizes the target designs that are being used for the campaign, the results of the experimental campaign to date, and how the campaign has affected requirements for the eventual ignition experiment. C1 [Haan, S. W.; Atherton, J.; Clark, D. S.; Hammel, B. A.; Callahan, D. A.; Cerjan, C. J.; Dewald, E. L.; Dixit, S.; Edwards, M. J.; Glenzer, S.; Hatchett, S. P.; Hicks, D.; Jones, O. S.; Landen, O. L.; Lindl, J. D.; Marinak, M. M.; MacGowan, B. J.; MacKinnon, A. J.; Meezan, N. B.; Milovich, J. L.; Munro, D. H.; Robey, H. F.; Salmonson, J. D.; Spears, B. K.; Suter, L. J.; Town, R. P.; Weber, S. V.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Kline, J. L.; Wilson, D. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Haan, SW (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM haan1@llnl.gov RI MacKinnon, Andrew/P-7239-2014; Hicks, Damien/B-5042-2015 OI MacKinnon, Andrew/0000-0002-4380-2906; Hicks, Damien/0000-0001-8322-9983 NR 23 TC 17 Z9 18 U1 1 U2 33 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 67 EP 75 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200003 ER PT J AU Moore, AS Morton, J Guymer, T Bazin, N Bentley, C Stevenson, M Kline, JL Keiter, P Taccetti, M Mussack, K Peterson, B Schmidt, DW Hamilton, C Lanier, N Workman, J AF Moore, A. S. Morton, J. Guymer, T. Bazin, N. Bentley, C. Stevenson, M. Kline, J. L. Keiter, P. Taccetti, M. Mussack, K. Peterson, B. Schmidt, D. W. Hamilton, C. Lanier, N. Workman, J. TI DEVELOPING HIGH-TEMPERATURE LASER-DRIVEN HALF HOHLRAUMS FOR HIGH-ENERGY-DENSITY PHYSICS EXPERIMENTS AT THE NATIONAL IGNITION FACILITY SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE hohlraum; laser; high-energy-density plasma ID RADIATION; PERFORMANCE; TARGETS AB A high-temperature (>340 eV) half-hohlraum target platform has been developed on the National Ignition Facility (NIF) to enable the study of diffusive supersonic radiation flow in low-density foams. The impact of the significantly higher energy available on the NIF on the requirements of target fabrication and hohlraum characterization is discussed. High-quality experimental data show the successful qualification of the hohlraum platform and tailoring of the spectral content used to drive the radiation flow. Numerical and analytic models of the hohlraum are used to explore the sensitivity of the platform to experimental uncertainties. C1 [Moore, A. S.; Morton, J.; Guymer, T.; Bazin, N.; Bentley, C.; Stevenson, M.] AWE Aldermaston, Reading RG7 4PR, Berks, England. [Kline, J. L.; Keiter, P.; Taccetti, M.; Mussack, K.; Peterson, B.; Schmidt, D. W.; Hamilton, C.; Lanier, N.; Workman, J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Moore, AS (reprint author), AWE Aldermaston, Reading RG7 4PR, Berks, England. EM alastair.moore@physics.org RI Keiter, Paul/J-3037-2013; OI Hamilton, Christopher/0000-0002-1605-5992 NR 18 TC 3 Z9 3 U1 1 U2 7 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 76 EP 81 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200004 ER PT J AU Huang, H Haas, DM Lee, YT Wu, JJ Moreno, KA Stephens, RB Nikroo, A Stadermann, M Bhandarkar, SD AF Huang, H. Haas, D. M. Lee, Y. T. Wu, J. J. Moreno, K. A. Stephens, R. B. Nikroo, A. Stadermann, M. Bhandarkar, S. D. TI OXYGEN PROFILE DETERMINATION IN NIF GDP CAPSULES USING CONTACT RADIOGRAPHY SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE oxygen; radiography; capsule ID POLYMER-FILMS; ICF; OXIDATION; DOPANT AB CH capsules, produced with glow discharge plasma coating, pick up oxygen continuously and irreversibly during storage. The added X-ray opacity from this oxygen affects the shock velocity during target implosion, requiring compensation in the shock timing. We developed a radiography technique that nondestructively characterizes the oxygen profile and have used it to track the evolution of the oxygen profiles in various types of storage conditions. Modified storage protocols have reduced the amount of pickup, and our database enables estimation of the oxygen profile at shot time such that the impact on target implosion performance can be minimized. C1 [Huang, H.; Haas, D. M.; Lee, Y. T.; Wu, J. J.; Moreno, K. A.; Stephens, R. B.; Nikroo, A.] Gen Atom Co, San Diego, CA 92186 USA. [Stadermann, M.; Bhandarkar, S. D.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Huang, H (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM huang@fusion.gat.com OI Stephens, Richard/0000-0002-7034-6141 NR 16 TC 6 Z9 6 U1 1 U2 7 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 142 EP 150 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200013 ER PT J AU Antipa, NA Baxamusa, SH Buice, ES Conder, AD Emerich, MN Flegel, MS Heinbockel, CL Horner, JB Fair, JE Kegelmeyer, LM Koh, ES Johnson, MA Maranville, WL Meyer, JS Montesanti, R Nguyen, J Ralph, JE Reynolds, JL Senecal, JG AF Antipa, N. A. Baxamusa, S. H. Buice, E. S. Conder, A. D. Emerich, M. N. Flegel, M. S. Heinbockel, C. L. Horner, J. B. Fair, J. E. Kegelmeyer, L. M. Koh, E. S. Johnson, M. A. Maranville, W. L. Meyer, J. S. Montesanti, R. Nguyen, J. Ralph, J. E. Reynolds, J. L. Senecal, J. G. TI AUTOMATED ICF CAPSULE CHARACTERIZATION USING CONFOCAL SURFACE PROFILOMETRY SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE confocal; surface profile; ICF AB Capsule ablators are precision hollow spheres used in inertial confinement fusion targets used in high-peak-power laser systems such as the National Ignition Facility. These capsules have high surface-quality requirements, and hence a full surface microscopic mapping system has been developed to characterize them. The capsule-fill-tube-assembly mapping system combines a confocal surface-profiling microscope with a nine-axis, high-precision stage system to provide quantitative three-dimensional data over the entire surface of each capsule prior to assembly into the final target. The system measures the individual volumes of features on the capsule surface that are 7.5 mu m(3) and larger with an accuracy of +/- 10%. The positional accuracy is better than 0.25 deg (1 sigma), or similar to 5 mu m linearly. The data acquisition and image processing are all highly automated in order to keep pace with throughput demands. The system consists of four primary subsystems: the positioning system, the confocal microscope, the automated acquisition code, and the image processing and data management software. C1 [Antipa, N. A.; Baxamusa, S. H.; Buice, E. S.; Conder, A. D.; Emerich, M. N.; Flegel, M. S.; Heinbockel, C. L.; Horner, J. B.; Fair, J. E.; Kegelmeyer, L. M.; Koh, E. S.; Johnson, M. A.; Maranville, W. L.; Meyer, J. S.; Montesanti, R.; Nguyen, J.; Ralph, J. E.; Reynolds, J. L.; Senecal, J. G.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Antipa, NA (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. EM antipa1@llnl.gov NR 6 TC 5 Z9 5 U1 2 U2 12 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 151 EP 159 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200014 ER PT J AU Haas, DM Huang, H Nguyen, AQL Sequoia, K Stephens, RB Nikroo, A Antipa, N AF Haas, D. M. Huang, H. Nguyen, A. Q. L. Sequoia, K. Stephens, R. B. Nikroo, A. Antipa, N. TI ADVANCEMENTS IN CAPSULE SURFACE DEFECT CHARACTERIZATION SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE capsules; surface defects; characterization AB CH capsules, produced through glow discharge plasma coating, routinely suffer front surface defects including domes with gradually sloping sides and dust particles with sharp edges. Surface defects seed instabilities during implosion experiments on the National Ignition Facility and lead to radial jets, which increase mixing at the center of the implosion hindering the shell compression. Avoiding such defects requires characterizing the entire shell surface. In addition, the global position of the defects must be recorded in order to coordinate shot results with the initial surface perturbations. Further work was done to enable side-by-side comparison with optically acquired images to aid in capsule surface inspection throughout the capsule production process. C1 [Haas, D. M.; Huang, H.; Nguyen, A. Q. L.; Sequoia, K.; Stephens, R. B.; Nikroo, A.] Gen Atom Co, San Diego, CA 92186 USA. [Antipa, N.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Haas, DM (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM haasdm@fusion.gat.com OI Stephens, Richard/0000-0002-7034-6141 NR 10 TC 1 Z9 1 U1 4 U2 6 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 160 EP 168 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200015 ER PT J AU Baxamusa, SH Bhandarkar, SD Reynolds, JL Maranville, B Horner, J Mason, DC Heinbockel, CL Antipa, NA Conder, AD AF Baxamusa, S. H. Bhandarkar, S. D. Reynolds, J. L. Maranville, B. Horner, J. Mason, D. C. Heinbockel, C. L. Antipa, N. A. Conder, A. D. TI A SOLVENT CLEANING PROCESS FOR THE OUTER SURFACE OF PLASTIC ICF CAPSULES SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE ICF; target fabrication; NIF AB Because isolated contaminants on an inertial confinement fusion (ICF) ablator capsule can lead to undesirable instabilities during implosion, it is critical to remove particles from the surface of plastic capsules prior to target assembly. Current National Ignition Facility (NIF) specifications require that the capsule surface contain no particles larger than 30 mu m(3). We have developed a solvent-based cleaning process in which a combination of wetting and hydrodynamic forces is used to dislodge, entrain, and remove particles from the surface of plastic NIF ICF ablators. The process was conceptualized by considering the adhesive force acting between particles and a surface, the hydrodynamic force acting on particles near a surface, and the effect of solvent on these forces. We also performed experiments that showed that, in addition to utilizing the appropriate solvent and hydrodynamic force, the dwell time and surface coverage of the impinging solvent stream govern particle removal efficiency. The results from this combined approach allowed us to develop the engineering and design parameters for a prototype automated cleaning station for NIF capsules. This station can remove particles at efficiencies high enough to meet ignition cleanliness requirements. C1 [Baxamusa, S. H.; Bhandarkar, S. D.; Reynolds, J. L.; Maranville, B.; Horner, J.; Mason, D. C.; Heinbockel, C. L.; Antipa, N. A.; Conder, A. D.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Baxamusa, SH (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94550 USA. EM baxamusa1@llnl.gov NR 10 TC 1 Z9 1 U1 0 U2 6 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 169 EP 176 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200016 ER PT J AU Bhandarkar, S Reynolds, J Letts, S Baxamusa, S Lindsey, E AF Bhandarkar, S. Reynolds, J. Letts, S. Baxamusa, S. Lindsey, E. TI NOVEL STRATEGIES TO REMOVE PARTICULATE CONTAMINATION FROM ABLATOR CAPSULE SURFACE SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE ablator; micro-jet; cleaning ID NIF; PARTICLES; SPREAD AB It is well known that control of the intricate surface topography details of the ablator capsule over a wide range of modes is critical for inertial confinement fusion (ICF). Whereas considerable effort has been expended on making the ablator capsule rounder and smoother during its fabrication, it is only more recently that attention has been drawn to particulate contamination on the surface of the capsule that can also contribute to undesirable Rayleigh-Taylor instabilities. In this paper, we explore new methods for cleaning the soft polymeric capsule in the presence of the attached filltube just before its assembly into the final target. These constraints, in conjunction with the extremely demanding specification for the size and the number of particles allowed per specification, present unique challenges and require the implementation of specialized cleaning techniques. Here, we describe the strengths and limitations of these methods and lay out the platform for implementing these into production on the National Ignition Facility (NIF). C1 [Bhandarkar, S.; Reynolds, J.; Letts, S.; Baxamusa, S.; Lindsey, E.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Bhandarkar, S (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94550 USA. EM bhandarkar1@llnl.gov NR 14 TC 1 Z9 1 U1 0 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 177 EP 189 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200017 ER PT J AU Huang, H Xu, HW Youngblood, KP Wall, DR Stephens, RB Moreno, KA Nikroo, A Wu, KJ Wang, M Hamza, AV AF Huang, H. Xu, H. W. Youngblood, K. P. Wall, D. R. Stephens, R. B. Moreno, K. A. Nikroo, A. Wu, K. J. Wang, M. Hamza, A. V. TI INHOMOGENEOUS COPPER DIFFUSION IN NIF BERYLLIUM ABLATOR CAPSULES SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE dopant; diffusion; ablator ID RADIOGRAPHY; DOPANT AB The National Ignition Facility point design uses a five-layer capsule to modify the X-ray absorption in order to achieve optimized shock timing. A stepwise copper dopant design defines the layer structure; however, the as-deposited Cu distribution is significantly altered during the CH mandrel removal by pyrolysis. The changes are significant: (a) Cu diffuses on average several microns, a distance more than an order of magnitude larger than predicted from the bulk diffusion data, and (b) the Cu distribution, as a result of diffusion, is highly heterogeneous, introducing a local variation of similar to 0.06 at. % near the original layer interface. In this study, we developed quantitative techniques to measure Cu diffusion and explored its correlation to beryllium microstructures. Plausible diffusion mechanisms and mitigation methods will be discussed. These findings will enable more accurate evaluation of the expected target performance. C1 [Huang, H.; Xu, H. W.; Youngblood, K. P.; Wall, D. R.; Stephens, R. B.; Moreno, K. A.; Nikroo, A.] Gen Atom Co, San Diego, CA 92186 USA. [Wu, K. J.; Wang, M.; Hamza, A. V.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Huang, H (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM huang@fusion.gat.com RI Wang, Yinmin (Morris)/F-2249-2010; OI Wang, Yinmin (Morris)/0000-0002-7161-2034; Stephens, Richard/0000-0002-7034-6141 NR 24 TC 5 Z9 5 U1 2 U2 10 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 190 EP 201 PG 12 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200018 ER PT J AU Xu, H Youngblood, KP Huang, H Wu, JJ Moreno, KA Nikroo, A Shin, SJ Wang, YM Hamza, AV AF Xu, H. Youngblood, K. P. Huang, H. Wu, J. J. Moreno, K. A. Nikroo, A. Shin, S. J. Wang, Y. M. Hamza, A. V. TI CHARACTERIZATION OF THIN COPPER DIFFUSION BARRIER LAYER IN BERYLLIUM CAPSULES SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE beryllium; magnetron sputtering; beryllium oxide AB The point design of beryllium capsules includes three Cu-doped layers in a 160-mu m-thick beryllium shell to achieve the desired X-ray absorption profile. The beryllium capsules were deposited on glow discharge polymer mandrels using a magnetron sputtering process. Cu diffusion during pyrolysis to remove the mandrels after coating has caused nonuniform distribution of Cu along the azimuthal direction due to inhomogeneous diffusion. This nonuniformity along the azimuthal direction could lead to Rayleigh-Taylor instability during capsule implosion. One of the methods to solve this issue is to incorporate a beryllium oxide diffusion barrier layer at the beryllium-Cu-doped-beryllium layer interfaces. In situ and ex situ beryllium oxide layers have proved to be effective in stopping Cu diffusion. This paper will focus on the approaches we have developed to characterize the in situ and ex situ oxide barrier layer thickness by using a combination of Auger electron spectroscopy profiles and Rutherford backscattering spectrometry measurements. C1 [Xu, H.; Youngblood, K. P.; Huang, H.; Wu, J. J.; Moreno, K. A.; Nikroo, A.] Gen Atom Co, San Diego, CA 92186 USA. [Shin, S. J.; Wang, Y. M.; Hamza, A. V.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Xu, H (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM xuh@fusion.gat.com RI Wang, Yinmin (Morris)/F-2249-2010 OI Wang, Yinmin (Morris)/0000-0002-7161-2034 NR 7 TC 2 Z9 2 U1 1 U2 12 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 202 EP 207 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200019 ER PT J AU Youngblood, KP Huang, H Xu, HW Hayes, J Moreno, KA Wu, JJ Nikroo, A Alford, CA Hamza, AV Kucheyev, SO Wang, YM Wu, KJ AF Youngblood, K. P. Huang, H. Xu, H. W. Hayes, J. Moreno, K. A. Wu, J. J. Nikroo, A. Alford, C. A. Hamza, A. V. Kucheyev, S. O. Wang, Y. M. Wu, K. J. TI THIN OXIDES AS A COPPER DIFFUSION BARRIER FOR NIF BERYLLIUM ABLATOR CAPSULES SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 20th Target Fabrication Meeting CY MAY 20-24, 2012 CL Santa Fe, NM DE sputtered beryllium; copper diffusion; oxide layer ID LAYER; COATINGS AB The NIF point design uses a five-layer capsule to modify the X-ray absorption in order to achieve optimized shock timing. A stepped copper dopant design defines the layer structure. The production of the capsule involves pyrolysis to remove the inner plastic mandrel. Copper atoms diffuse radially and azimuthally throughout the capsule during pyrolysis. This diffusion significantly diminishes the capsule performance during implosion. Thermal and coated oxide barrier layers employed between layers mitigate the diffusion of copper during the mandrel removal process. The copper atoms do not diffuse through this barrier during pyrolysis. A capsule fabrication method that produces a capsule with a thin oxide layer will be discussed. C1 [Youngblood, K. P.; Huang, H.; Xu, H. W.; Hayes, J.; Moreno, K. A.; Wu, J. J.; Nikroo, A.] Gen Atom Co, San Diego, CA 92186 USA. [Alford, C. A.; Hamza, A. V.; Kucheyev, S. O.; Wang, Y. M.; Wu, K. J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Youngblood, KP (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM youngblood1@llnl.gov RI Wang, Yinmin (Morris)/F-2249-2010 OI Wang, Yinmin (Morris)/0000-0002-7161-2034 NR 13 TC 3 Z9 3 U1 1 U2 9 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 208 EP 212 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200020 ER PT J AU Streckert, H Blobaum, K Chen, B Fair, JE Hein, N Nikroo, A Quan, K Stadermann, M AF Streckert, H. Blobaum, K. Chen, B. Fair, J. E. Hein, N. Nikroo, A. Quan, K. Stadermann, M. TI PROCESS CONTROL IMPROVEMENTS FOR PRODUCTION OF DEPLETED URANIUM HOHLRAUMS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 20th Target Fabrication Meeting CY MAY 20-24, 2012 CL Santa Fe, NM DE depleted uranium hohlraum; process control improvements; blistering ID TARGETS AB Depleted uranium (DU) hohlraums consist of a sputter-deposited DU layer sandwiched between two sputter-deposited layers of gold and overcoated with a thick electrodeposited gold layer. Production of a multilayered system of dissimilar materials to tight tolerances requires a complex set of process steps. Process drift in production of DU hohlraums resulted in increased failures and led to unacceptably low production yields. Characterization of this failure mechanism indicated poor adhesion between dissimilar layers. Failure of one layer could be traced to the preceding layer. Ultimately, failures were traced to pretreatment of the mandrel for the initial deposition. Pretreatment of the mandrel involves an ion-etch step, which had drifted. Maintenance of the ion gun resulted in improved mandrels and improved process yields. Production yields from the DU sputter deposition were low with failures due to blistering and delamination. Oxidation of the DU due to gettering of residual oxygen or water in the sputter chamber was hypothesized. A process change was implemented to minimize the time between the DU and gold coatings. The change required removal of one production part to incorporate one additional gold sputter source. The production run was thus reduced from five parts to four parts. However, the production yield increased significantly, by 30%. C1 [Streckert, H.; Chen, B.; Hein, N.; Nikroo, A.; Quan, K.] Gen Atom Co, San Diego, CA USA. [Blobaum, K.; Fair, J. E.; Stadermann, M.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Streckert, H (reprint author), Gen Atom Co, San Diego, CA USA. EM h.streckert@gat.com NR 6 TC 1 Z9 1 U1 1 U2 5 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 213 EP 217 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200021 ER PT J AU Hein, NA Wilkens, HL Nikroo, A Chen, HCB Streckert, HH Quan, K Wall, JR Fuller, TA Jackson, MR Giraldez, EM Price, SJ Sohn, RJ Stadermann, M AF Hein, N. A. Wilkens, H. L. Nikroo, A. Chen, H-C B. Streckert, H. H. Quan, K. Wall, J. R. Fuller, T. A. Jackson, M. R. Giraldez, E. M. Price, S. J. Sohn, R. J. Stadermann, M. TI PRODUCTION MANUFACTURING OF GOLD-DEPLETED URANIUM LAYERED HOHLRAUMS FOR THE NATIONAL IGNITION FACILITY SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE gold; uranium; hohlraum AB By making the hohlraum wall more opaque to the driver energy, the efficiency of X-ray conversion is improved with the addition of depleted uranium (DU) to a gold-only hohlraum [see T. J. Orzechowski et al., Phys. Rev. Lett., Vol. 77, p. 3545 (1996)]. The National Ignition Facility (NIF) point design for ignition requires a DU hohlraum, which is manufactured by General Atomics. The process of creating a hohlraum with multiple layers presents manufacturing challenges. To produce these components many steps are required. The processes for manufacturing an Au-lined DU hohlraum requires single-point diamond turning, sputter deposition, electroplating, chemical etch, and cleaning. These steps combined make a process that yields a fully intact Au-DU layered NIF ignition hohlraum. C1 [Hein, N. A.; Wilkens, H. L.; Nikroo, A.; Chen, H-C B.; Streckert, H. H.; Quan, K.; Wall, J. R.; Fuller, T. A.; Jackson, M. R.; Giraldez, E. M.; Price, S. J.; Sohn, R. J.] Gen Atom Co, San Diego, CA 92186 USA. [Stadermann, M.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Hein, NA (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM hein@fusion.gat.com NR 4 TC 2 Z9 2 U1 1 U2 4 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 218 EP 225 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200022 ER PT J AU Blobaum, KJM Stadermann, M Fair, JE Teslich, NE Wall, MA Foreman, RJ Hein, N Streckert, H Nikroo, A AF Blobaum, K. J. M. Stadermann, M. Fair, J. E. Teslich, N. E. Wall, M. A. Foreman, R. J. Hein, N. Streckert, H. Nikroo, A. TI CHARACTERIZATION OF BLISTERING AND DELAMINATION IN DEPLETED URANIUM HOHLRAUMS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE hohlraum; depleted uranium; blister ID SOLID-STATE AMORPHIZATION; TRANSMISSION ELECTRON-MICROSCOPY; THIN-FILMS; METAL MULTILAYERS; BUBBLES; ALLOYS; GOLD; MICROPOROSITY; DEPOSITION; SYSTEMS AB Blistering and delamination are the primary failure mechanisms during the processing of depleted uranium (DU) hohlraums. These hohlraums consist of a sputter-deposited DU layer sandwiched between two sputter-deposited layers of gold; a final thick gold layer is electrodeposited on the exterior. The hohlraum is deposited on a copper-coated aluminum mandrel; the Al and Cu are removed with chemical etching after the gold and DU layers are deposited. After the mandrel is removed, blistering and delamination are observed on the interiors of some hohlraums, particularly at the radius region. It is hypothesized that blisters are caused by pinholes in the copper and gold layers; etchant leaking through these holes reaches the DU layer and causes it to oxidize, resulting in a blister. Depending on the residual stress in the deposited layers, blistering can initiate larger-scale delamination at layer interfaces. Scanning electron microscopy indicates that inhomogeneities in the machined aluminum mandrel are replicated in the sputter-deposited copper layer. Furthermore, the Cu layer exhibits columnar growth with pinholes that likely allow etchant to come in contact with the gold layer. Any inhomogeneities or pinholes in this initial gold layer then become nucleation sites for blistering. Using a focused ion beam system to etch through the gold layer and extract a cross-sectional sample for transmission electron microscopy, amorphous, intermixed layers at the gold/DU interfaces are observed. Nanometer-sized bubbles in the sputtered and electrodeposited gold layers are also present. Characterization of the morphology and composition of the deposited layers is the first step in determining modifications to processing parameters, with the goal of attaining a significant improvement in hohlraum yield. C1 [Blobaum, K. J. M.; Stadermann, M.; Fair, J. E.; Teslich, N. E.; Wall, M. A.; Foreman, R. J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Hein, N.; Streckert, H.; Nikroo, A.] Gen Atom Co, San Diego, CA USA. RP Blobaum, KJM (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM blobaum1@llnl.gov NR 24 TC 1 Z9 1 U1 2 U2 11 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 232 EP 241 PG 10 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200024 ER PT J AU Giraldez, EM Mirkarimi, PB Emig, JA Fournier, KB Huang, H Jaquez, JS Losbanos, EC May, MJ Sain, JD Schoff, ME Teslich, NE Vu, MT Wallace, RJ AF Giraldez, E. M. Mirkarimi, P. B. Emig, J. A. Fournier, K. B. Huang, H. Jaquez, J. S. Losbanos, E. C. May, M. J. Sain, J. D. Schoff, M. E. Teslich, N. E. Vu, M. T. Wallace, R. J. TI FABRICATION AND METROLOGY CHALLENGES IN MAKING THIN, HOLLOW, SILVER SPHERICAL HALFRAUM TARGETS FOR EPEC EXPERIMENTS ON THE NATIONAL IGNITION FACILITY SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE EPEC; single-point diamond turning; spherical hohlraum ID RADIOGRAPHY AB Energy partitioning, energy coupling (EPEC) is one of the new experimental platforms being investigated at the National Ignition Facility (NIF) to provide valuable data for national security applications. The EPEC target is a 7-mu m-thick silver spherical halfraum driven by a single NIF quad. This paper will describe the fabrication of the hollow spherical target, starting with the selection of the mandrel, the single-point diamond turning process used to achieve the desired thickness, and the final processing to remove the mandrel. Also discussed will be the metrology technique, X-ray opacity, used to determine the wall thickness and wall uniformity and how this non-destructive technique was benchmarked by two destructive characterization techniques, dual focused ion beam and scanning electron microscope, for wall thickness determination. C1 [Giraldez, E. M.; Huang, H.; Jaquez, J. S.; Losbanos, E. C.; Schoff, M. E.; Vu, M. T.] Gen Atom Co, San Diego, CA 92186 USA. [Mirkarimi, P. B.; Emig, J. A.; Fournier, K. B.; May, M. J.; Sain, J. D.; Teslich, N. E.; Wallace, R. J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Giraldez, EM (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM giraldez@fusion.gat.com NR 5 TC 2 Z9 2 U1 0 U2 7 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 242 EP 246 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200025 ER PT J AU Obrey, KAD Fierro, F Martinez, J Randolph, R Schmidt, DW AF Obrey, K. A. D. Fierro, F. Martinez, J. Randolph, R. Schmidt, D. W. TI UTILIZING CONVENTIONAL MACHINING TOOLS WITH CUSTOMIZED MACHINING TECHNIQUES TO MANUFACTURE MULTIFACETED TARGETS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE ICF; machining; targets ID FABRICATION AB Three recent experimental campaigns at Los Alamos National Laboratory have required unique application of traditional machining techniques to manufacture the components. For pRad experiments at Los Alamos Neutron Science Center (LANCE), unique planar targets with varying profiles required unique fixturing: a custom programming software to create concentric rings with a 2-deg taper that had five different sine waves machined across the face. Also, experiments using P8 modulated capsules for Asymmetric Burn Experiment (ABEX) experiments at Omega made use of a water-soluble ultraviolet-curable glue, which was used for holding and locating purposes during machining operations to produce an indicating datum, as well as a custom fixturing system, which allowed the ability to apply the impression gum from behind. Finally, for the milling of a 125-mu m-thick silica aerogel for dense-plasma equation-of-state experiments, we used an ultraprecision milling machine with a highspeed spindle and precise positional accuracy that permits micrometer depth of cuts at higher feed rates, which allowed for a reduction in machining time. C1 [Obrey, K. A. D.; Fierro, F.; Martinez, J.; Randolph, R.; Schmidt, D. W.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Obrey, KAD (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, MST 7, Los Alamos, NM 87545 USA. EM defriend@lanl.gov NR 3 TC 5 Z9 5 U1 1 U2 4 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 247 EP 251 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200026 ER PT J AU Hamilton, CE Smith, NA Obrey, KAD AF Hamilton, Christopher E. Smith, Nickolaus A. Obrey, Kimberly A. Defriend TI ULTRATHIN POLYMER FILMS FOR SHORT-PULSE LASER-DRIVEN PROTON, DEUTERON, AND CARBON ION BEAMS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE ion acceleration; deuterated polymer; low-density foam ID POLYETHYLENE TARGETS; FOAMS AB Planar polymer targets are a fundamental component of high-energy-density (HED) laser experiments in which ion acceleration by high-intensity short-pulse lasers is being investigated. HED physics experimenters at Los Alamos National Laboratory (LANL) have pioneered the development of laser-driven proton, deuteron, and carbon ion acceleration; progressive experiments have required targets of controlled composition, thickness, and density. Here, we describe recent progress made in the production of ultrathin planar CH2 and CD2 targets of varying density for these experiments, fielded at LANL's Trident laser facility. C1 [Hamilton, Christopher E.; Smith, Nickolaus A.; Obrey, Kimberly A. Defriend] Los Alamos Natl Lab, Div Mat Sci & Technol, Polymers & Coatings Grp, Los Alamos, NM 87545 USA. RP Hamilton, CE (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Polymers & Coatings Grp, Los Alamos, NM 87545 USA. EM chamilton@lanl.gov OI Hamilton, Christopher/0000-0002-1605-5992 NR 17 TC 0 Z9 0 U1 2 U2 6 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 265 EP 267 PG 3 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200029 ER PT J AU Mirkarimi, PB Bettencourt, KA Teslich, NE Peterson, SC AF Mirkarimi, P. B. Bettencourt, K. A. Teslich, N. E. Peterson, S. C. TI RECENT ADVANCES IN THE FABRICATION OF VERY THICK, MULTISTEPPED IRON AND TANTALUM FILMS FOR EOS TARGETS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE film; sputtered coating; EOS target AB The equation of state (EOS) and other parameters at high pressures and low temperatures are of significant interest. One example is iron, where knowledge of the EOS at high pressure is needed to understand planetary interiors and planetary development. Targets are needed to perform these important measurements on experimental platforms such as Omega, National Ignition Facility (NIF), and the Z-machine. There is a need for thicker films for targets for the NIF and Z-machine platforms, which is technically challenging because of coating stress and other issues. We present results showing that we successfully sputter deposited stepped iron and tantalum films up to 90+ mu m thick for targets on NIF and have sputter deposited (unstepped) tantalum films over 1700 mu m (1.7 mm!) thick, which are desired for targets for Z-machine EOS experiments. This is generally made possible by the low stress achieved in the tantalum films (as low as 25 MPa). We will also report some process improvement achievements, such as a shaper roll-off for the Fe step edges, as well as some characterization results of the microstructure of the very thick films. For example, interruption of the growth with a brief ambient exposure appears to have a minor impact on the columnar grain growth. C1 [Mirkarimi, P. B.; Bettencourt, K. A.; Teslich, N. E.; Peterson, S. C.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Mirkarimi, PB (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. EM Mirkarimi1@llnl.gov NR 7 TC 2 Z9 2 U1 0 U2 3 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 282 EP 287 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200032 ER PT J AU Hamilton, CE Smith, NA Schoonover, JR Obrey, KAD Bazin, N Jewell, T AF Hamilton, Christopher E. Smith, Nickolaus A. Schoonover, Jon R. Obrey, Kimberly A. DeFriend Bazin, Nicholas Jewell, Tina TI ADSORPTION OF AMBIENT MOISTURE BY SILICA AEROGEL SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE silica aerogel processing; moisture adsorption; thermogravimetric analysis ID SURFACE AB Silica aerogel, an extremely low-density and high-surface-area material, is a vital component of many target designs for inertial confinement fusion and high-energy-density physics experiments. Silica aerogel utilized in targets is found in a variety of densities and configurations. Material properties must be well characterized to minimize uncertainties in experimental data. In particular, density must be accurately known to predict shock velocity and timing of diagnostics. One potentially problematic attribute of silica is its hygroscopic nature. Here we describe adsorption of ambient moisture by silica aerogel, based on its density and processing parameters. Quick and simple methods of characterizing water uptake are needed to provide confidence in aerogel components. We find that aerogel manufactured using supercritical methanol is much more stable toward moisture (and therefore more suitable for use in targets) than that produced using supercritical carbon dioxide. Aerogel materials were characterized by thermogravimetric analysis and Fourier transform infrared spectroscopy. C1 [Hamilton, Christopher E.; Smith, Nickolaus A.; Schoonover, Jon R.; Obrey, Kimberly A. DeFriend] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Bazin, Nicholas; Jewell, Tina] AWE Plc, Reading RG7 4PR, Berks, England. RP Hamilton, CE (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM chamilton@lanl.gov OI Hamilton, Christopher/0000-0002-1605-5992 NR 12 TC 0 Z9 0 U1 1 U2 13 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD MAR-APR PY 2013 VL 63 IS 2 BP 301 EP 304 PG 4 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 127OV UT WOS:000317709200035 ER PT J AU Casner, A Smalyuk, V Masse, L Moore, A Delorme, B Martinez, D Igumenshev, I Jacquet, L Liberatore, S Seugling, R Chicanne, C Park, HS Remington, BA AF Casner, A. Smalyuk, V. Masse, L. Moore, A. Delorme, B. Martinez, D. Igumenshev, I. Jacquet, L. Liberatore, S. Seugling, R. Chicanne, C. Park, H. S. Remington, B. A. TI Design and implementation plan for indirect-drive highly nonlinear ablative Rayleigh-Taylor instability experiments on the National Ignition Facility SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE National Ignition Facility; Rayleigh-Taylor instability; Laser astrophysics; Supernovae ID INERTIAL CONFINEMENT FUSION; IA SUPERNOVAE; EVOLUTION; FRONTS; SIMULATIONS; REGIONS; PLASMA; FLAMES; MODEL AB In the context of National Ignition Facility Basic Science program we propose to study on the NIF ablative Rayleigh-Taylor (RT) instability in transition from weakly nonlinear to highly nonlinear regimes. Based on the analogy between flame front and ablation front, highly nonlinear RT instability measurements at the ablation front can provide important insights into the initial deflagration stage of thermonuclear supernovae of type la. NIF provides a unique platform to study the rich physics of nonlinear and turbulent mixing flows in High Energy Density plasmas because it can accelerate targets over much larger distances and longer time periods than previously achieved on the NOVA and OMEGA lasers. In one shot, growth of RT modulations can be measured from the weakly nonlinear stage near nonlinear saturation levels to the highly nonlinear bubble-competition, bubble-merger regimes and perhaps into a turbulent-like regime. The role of ablation on highly-nonlinear RI instability evolution will be comprehensively studied by varying ablation velocity using indirect and direct-drive platforms. We present a detailed hydrocode design of the indirect-drive platform and discuss the implementation plan for these experiments which only use NIF diagnostics already qualified. (C) 2012 Elsevier B.V. All rights reserved. C1 [Casner, A.; Masse, L.; Delorme, B.; Jacquet, L.; Liberatore, S.] CEA, DAM, DIF, F-91297 Arpajon, France. [Smalyuk, V.; Martinez, D.; Seugling, R.; Park, H. S.; Remington, B. A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Moore, A.] AWE Aldermaston, Reading RG7 4PR, Berks, England. [Igumenshev, I.] Univ Rochester, Laser Energet Lab, Rochester, NY 14623 USA. [Chicanne, C.] CEA, DAM, VALDUC, F-21120 Is Sur Tille, France. RP Casner, A (reprint author), CEA, DAM, DIF, F-91297 Arpajon, France. EM alexis.casner@cea.fr RI CASNER, Alexis/B-7458-2014; Masse, Laurent/F-1476-2016 OI CASNER, Alexis/0000-0003-2176-1389; NR 37 TC 4 Z9 4 U1 0 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 32 EP 37 DI 10.1016/j.hedp.2012.09.009 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500006 ER PT J AU Smalyuk, VA Hurricane, OA Hansen, JF Langstaff, G Martinez, D Park, HS Raman, K Remington, BA Robey, HF Schilling, O Wallace, R Elbaz, Y Shimony, A Shvarts, D Di Stefano, C Drake, RP Marion, D Krauland, CM Kuranz, CC AF Smalyuk, V. A. Hurricane, O. A. Hansen, J. F. Langstaff, G. Martinez, D. Park, H. -S. Raman, K. Remington, B. A. Robey, H. F. Schilling, O. Wallace, R. Elbaz, Y. Shimony, A. Shvarts, D. Di Stefano, C. Drake, R. P. Marion, D. Krauland, C. M. Kuranz, C. C. TI Measurements of turbulent mixing due to Kelvin-Helmholtz instability in high-energy-density plasmas SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Hydrodynamic instabilities ID INDIRECTLY DRIVEN; LASER; IMPLOSIONS; FUSION; NOVA; PERFORMANCE; COMPRESSION; MODEL; OMEGA AB Kelvin-Helmholtz (KH) turbulent mixing measurements were performed in experiments on the OMEGA Laser Facility [T.R. Boehly et al., Opt. Commun. 133 (1997) 495]. In these experiments, laser-driven shock waves propagated through low-density plastic foam placed on top of a higher-density plastic foil. Behind the shock front, lower-density foam plasma flowed over the higher-density plastic plasma. The interface between the foam and plastic was KH unstable. The experiments were performed with pre-imposed, sinusoidal 2D perturbations, and broadband 3D perturbations due to surface roughness at the interface between the plastic and foam. KH instability growth was measured using X-ray, point-projection radiography. The mixing layer caused by the KH instability with layer width up to similar to 100 mu m was observed at a location similar to 1 mm behind the shock front. The measured mixing layer width was in good agreement with simulations using a K-L turbulent mixing model in the two-dimensional ARES hydrodynamics code. In the definition of the K-L model K stands for the specific turbulent kinetic (K) energy, and L for the scale length (L) of the turbulence. (C) 2012 Elsevier B.V. All rights reserved. C1 [Smalyuk, V. A.; Hurricane, O. A.; Hansen, J. F.; Langstaff, G.; Martinez, D.; Park, H. -S.; Raman, K.; Remington, B. A.; Robey, H. F.; Schilling, O.; Wallace, R.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Elbaz, Y.; Shimony, A.; Shvarts, D.] Nucl Res Ctr Negev, Dept Phys, Negev, Israel. [Elbaz, Y.; Shimony, A.; Shvarts, D.] Ben Gurion Univ Negev, Dept Phys, IL-84105 Beer Sheva, Israel. [Di Stefano, C.; Drake, R. P.; Marion, D.; Krauland, C. M.; Kuranz, C. C.] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. RP Smalyuk, VA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM smalyuk28@llnl.gov RI Drake, R Paul/I-9218-2012; OI Drake, R Paul/0000-0002-5450-9844; Di Stefano, Carlos/0000-0001-6166-3519; Schilling, Oleg/0000-0002-0623-2940 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; NNSA-DS and SC-OFES Joint Program in High-Energy-Density Laboratory Plasmas; NNSA-DS National Laser User Facility Program; NNSA Predictive Sciences Academic Alliances Program; [DE-FG52-09NA29548]; [DE-FG52-09NA29034]; [DE-FC52-08NA28616] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The contributions by the University of Michigan were funded by the NNSA-DS and SC-OFES Joint Program in High-Energy-Density Laboratory Plasmas, by the NNSA-DS National Laser User Facility Program and by the NNSA Predictive Sciences Academic Alliances Program. The corresponding grant numbers are DE-FG52-09NA29548, DE-FG52-09NA29034, and DE-FC52-08NA28616. NR 47 TC 8 Z9 8 U1 0 U2 12 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 47 EP 51 DI 10.1016/j.hedp.2012.10.001 PG 5 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500009 ER PT J AU Fatenejad, M Fryxell, B Wohlbier, J Myra, E Lamb, D Fryer, C Graziani, C AF Fatenejad, M. Fryxell, B. Wohlbier, J. Myra, E. Lamb, D. Fryer, C. Graziani, C. TI Collaborative comparison of simulation codes for high-energy-density physics applications SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE High-energy-density physics; Radiation-hydrodynamics AB Advances in plasma physics, powerful lasers, and pulsed-power machines have made possible experiments allowing detailed exploration and discoveries about states of matter at high energy densities. Since these experiments are expensive to perform and difficult to diagnose, numerical simulations have played an important part in designing and understanding them. A number of sophisticated radiation-hydrodynamic codes have been developed to perform this task. We will describe a new collaboration to compare three of these codes for a variety of test problems. Current members of this collaboration are the Center for Radiative Shock Hydrodynamics (CRASH) at the University of Michigan, the FLASH Center at the University of Chicago, and Los Alamos National Laboratory (LANL). These code comparisons have enabled us to understand differences in numerical methods, physical approximations, microphysical parameters, etc. The net result has been an improvement in the codes and higher confidence in the simulation results. This paper presents the results of a subset of these comparison tests. (C) 2012 Elsevier B.V. All rights reserved. C1 [Fatenejad, M.; Lamb, D.; Graziani, C.] Univ Chicago, Flash Ctr Computat Sci, Chicago, IL 60637 USA. [Fryxell, B.; Myra, E.] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. [Wohlbier, J.; Fryer, C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Fryxell, B (reprint author), Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. EM fryxell@umich.edu FU DOE/NNSA-ASC under the Predictive Science Academic Alliance Program [DEFC52-08NA28616] FX BF and EM wish to acknowledge support from the DOE/NNSA-ASC under the Predictive Science Academic Alliance Program by grant number DEFC52-08NA28616. NR 7 TC 2 Z9 2 U1 0 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 63 EP 66 DI 10.1016/j.hedp.2012.10.004 PG 4 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500011 ER PT J AU Falcon, RE Rochau, GA Bailey, JE Ellis, JL Carlson, AL Gomez, TA Montgomery, MH Winget, DE Chen, EY Gomez, MR Nash, TJ AF Falcon, Ross E. Rochau, G. A. Bailey, J. E. Ellis, J. L. Carlson, A. L. Gomez, T. A. Montgomery, M. H. Winget, D. E. Chen, E. Y. Gomez, M. R. Nash, T. J. TI An experimental platform for creating white dwarf photospheres in the laboratory SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Laboratory experiments; Astrophysics; Hydrogen line profiles; Stellar atmospheres; White dwarf stars ID H-BETA-LINE; STARK PROFILE CALCULATIONS; HIGH ELECTRON-DENSITIES; HYDROGEN LINES; MASS-DISTRIBUTION; BALMER LINES; OPTICAL SPECTROSCOPY; BROADENING TABLES; SPECTRAL-LINES; HBETA HGAMMA AB We present an experimental platform for measuring hydrogen Balmer emission and absorption line profiles for plasmas with white dwarf (WD) photospheric conditions (T-e similar to 1 eV, n(e) similar to 10(17) cm(-3)). These profiles will be used to benchmark WD atmosphere models, which, used with the spectroscopic method, are responsible for determining fundamental parameters (e.g., effective temperature, mass) for tens of thousands of WDs. Our experiment, performed at the Z Pulsed Power Facility at Sandia National Laboratories, uses the large amount of X-rays generated from a z-pinch dynamic hohlraum to drive plasma formation in a gas cell. The platform is unique compared to past hydrogen line profile experiments in that the plasma is radiation-driven. This decouples the heating source from the plasma to be studied in the sense that the radiation temperature causing the photoionization is independent of the initial conditions of the gas. For the first time we measure hydrogen Balmer lines in absorption at these conditions in the laboratory for the purpose of benchmarking Stark-broadened line shapes. The platform can be used to study other plasma species and to explore non-LTE, time-dependent collisional-radiative atomic kinetics. (C) 2012 Elsevier B.V. All rights reserved. C1 [Falcon, Ross E.; Ellis, J. L.; Gomez, T. A.; Montgomery, M. H.; Winget, D. E.; Chen, E. Y.] Univ Texas Austin, Dept Astron, Austin, TX 78712 USA. [Falcon, Ross E.; Ellis, J. L.; Gomez, T. A.; Montgomery, M. H.; Winget, D. E.; Chen, E. Y.] Univ Texas Austin, McDonald Observ, Austin, TX 78712 USA. [Falcon, Ross E.; Rochau, G. A.; Bailey, J. E.; Carlson, A. L.; Gomez, M. R.; Nash, T. J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Falcon, RE (reprint author), Univ Texas Austin, Dept Astron, Austin, TX 78712 USA. EM cylver@astro.as.utexas.edu OI Falcon, Ross/0000-0003-2132-4795 FU Laboratory Directed Research and Development program; United States Department of Energy [DE-AC04-94AL85000]; National Physical Science Consortium; Norman Hackerman Advanced Research Program [003658-0252-2009] FX This work was performed at Sandia National Laboratories and is supported by the Laboratory Directed Research and Development program. We thank the Z dynamic hohlraum, accelerator, diagnostics, materials processing, target fabrication, and wire array teams, without which we cannot run our experiments. In particular we thank C. Ball, R. Bengtson, I. Hall, D. Headley, M. Jones, N. Joseph, P. Lake, T. Lockard, G. Loisel, R. Mancini, Y. Maron, T. Nagayama, L. Nielsen-Weber, D. Sandoval, K. Shelton, T. Strizic, M. Vigil, and J. Villalva. 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. This work has made use of NASA's Astrophysics Data System Bibliographic Services. R.E.F. acknowledges support of the National Physical Science Consortium, and R.E.F., M.H.M., and D.E.W. gratefully acknowledge support of the Norman Hackerman Advanced Research Program under grant 003658-0252-2009. NR 78 TC 6 Z9 6 U1 2 U2 16 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 82 EP 90 DI 10.1016/j.hedp.2012.10.005 PG 9 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500014 ER PT J AU Iglesias, CA Sterne, PA AF Iglesias, Carlos A. Sterne, Philip A. TI Fluctuations and the ionization potential in dense plasmas SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Ionization potential; Fluctuations ID LASER; EDGE AB A semi-analytic model is developed to estimate continuum lowering in dense plasmas including fluctuations. The model is applied to aluminum and compared with recent experiments at the Linac Coherent Light Source [O. Ciricosta et al., Phys. Rev. Lett. 109 (2012) 065002] that reported the ionization potential depression of K-shell electrons in solid density aluminum at temperatures up to 180 eV. The analysis suggests fluctuations, which are neglected in most continuum lowering models but are essential to describe energy absorption by a system, are sufficiently large to impact the interpretation of the experimental results. (C) 2012 Elsevier B.V. All rights reserved. C1 [Iglesias, Carlos A.; Sterne, Philip A.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Iglesias, CA (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. EM iglesias1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 17 TC 4 Z9 4 U1 1 U2 18 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 103 EP 107 DI 10.1016/j.hedp.2012.11.007 PG 5 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500016 ER PT J AU Moran-Lopez, JT Schilling, O AF Moran-Lopez, J. Tiberius Schilling, Oleg TI Multicomponent Reynolds-averaged Navier-Stokes simulations of reshocked Richtmyer-Meshkov instability-induced mixing SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Turbulence modeling; Reynolds-averaged Navier-Stokes; Richtmyer-Meshkov instability; Reshock; High-energy-density physics ID ESSENTIALLY NONOSCILLATORY SCHEMES; AIR/SF6 INTERFACE; ORDER; MODEL AB A third-order weighted essentially nonoscillatory (WENO) finite-difference implementation of a two-equation K-epsilon multicomponent Reynolds-averaged Navier-Stokes (RANS) model is used to simulate reshocked Richtmyer-Meshkov turbulent mixing of air and sulfur hexafluoride at incident shock Mach numbers Ma(s) = 1.24, 1.50, 1.98 with Atwood number At = 0.67 and Ma(s) = 1.45 with At = -0.67. The predicted mixing layer width evolutions are compared with experimental measurements of the width before and after reshock [M. Vetter, B. Sturtevant, Shock Waves 4 (1995) 247; F. Poggi, M.H. Thorembey, G. Rodriguez, Phys. Fluids 10 (1998) 2698] and with the analytical self-similar power-law solution of the simplified model equations before reshock. A new procedure is introduced for the specification of the initial turbulent kinetic energy and its dissipation rate, in which these quantities are related by the linear instability growth rate. The predicted mixing layer widths before reshock are shown to be sensitive to changes in the initial turbulent kinetic energy and its dissipation rate, while the widths after reshock are sensitive to changes in the model coefficients c(epsilon 0) and sigma(rho) appearing in the buoyancy (shock) production terms in the turbulent kinetic energy and dissipation rate equations. A set of model coefficients and initial conditions is shown to predict mixing layer widths in generally good agreement with the pre-reshock experimental data, and very good agreement with the post-reshock data for all cases. Budgets of the turbulent kinetic energy equation just before and after reshock for the Ma(s) = 1.24 case are used to identify the principal physical mechanisms generating turbulence in reshocked Richtmyer-Meshkov instability: buoyancy production (pressure work) and shear production. Numerical convergence of the mixing layer widths under spatial grid refinement is also demonstrated for each of the Mach numbers considered. (C) 2012 Elsevier B.V. All rights reserved. C1 [Moran-Lopez, J. Tiberius] Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. [Schilling, Oleg] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Schilling, O (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM schilling1@llnl.gov OI Schilling, Oleg/0000-0002-0623-2940 FU U. S. Department of Energy National Nuclear Security Administration under the Predictive Science Academic Alliances Program [DE-FC52-08NA28616]; DOE by LLNL [DE-AC52-07NA27344] FX The first author acknowledges useful discussions with Dr. J. P. Holloway and Dr. A. Thomas at the University of Michigan, as well as assistance with an early version of the code by Rhys D. Ulerich at the University of Texas, Austin. This work was funded by the U. S. Department of Energy National Nuclear Security Administration under the Predictive Science Academic Alliances Program by grant DE-FC52-08NA28616 and performed under the auspices of the DOE by LLNL under Contract DE-AC52-07NA27344. NR 27 TC 6 Z9 6 U1 1 U2 15 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 112 EP 121 DI 10.1016/j.hedp.2012.11.001 PG 10 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500018 ER PT J AU Suzuki-Vidal, F Lebedev, SV Krishnan, M Skidmore, J Swadling, GF Bocchi, M Harvey-Thompson, AJ Patankar, S Burdiak, GC de Grouchy, P Pickworth, L Stafford, SJP Suttle, L Bennett, M Bland, SN Chittenden, JP Hall, GN Khoory, E Smith, RA Ciardi, A Frank, A Madden, RE Wilson-Elliot, K Coleman, P AF Suzuki-Vidal, F. Lebedev, S. V. Krishnan, M. Skidmore, J. Swadling, G. F. Bocchi, M. Harvey-Thompson, A. J. Patankar, S. Burdiak, G. C. de Grouchy, P. Pickworth, L. Stafford, S. J. P. Suttle, L. Bennett, M. Bland, S. N. Chittenden, J. P. Hall, G. N. Khoory, E. Smith, R. A. Ciardi, A. Frank, A. Madden, R. E. Wilson-Elliot, K. Coleman, P. TI Interaction of radiatively cooled plasma jets with neutral gases for laboratory astrophysics studies SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Young stellar jets; Jet-ambient interaction; Supersonic flow; Shocks; Radiative cooling; Laboratory plasma astrophysics ID CONVERGENCE; SIMULATIONS AB A supersonic (Mach similar to 2-3), radiatively cooled plasma jet is produced by the ablation of aluminium plasma from a radial foil, a disc subjected to a similar to 1.4 MA, 250 ns current from the MAGPIE pulsed-power generator. The ablated plasma converges on axis, producing a steady and collimated jet with axial velocities reaching similar to 100 km/s. The study of jet-ambient interactions is achieved by introducing a neutral gas above the foil using a fast valve with a supersonic gas nozzle. The system has flexibility to study different interaction geometries in order to vary critical dimensionless parameters for astrophysical studies. In particular the effects of radiative cooling on the working surface of the jet are strongly affected by varying the gas composition. Experimental results are compared to numerical simulations using the 3-D MHD code GORGON. (C) 2012 Elsevier B.V. All rights reserved. C1 [Suzuki-Vidal, F.; Lebedev, S. V.; Skidmore, J.; Swadling, G. F.; Bocchi, M.; Harvey-Thompson, A. J.; Patankar, S.; Burdiak, G. C.; de Grouchy, P.; Pickworth, L.; Stafford, S. J. P.; Suttle, L.; Bennett, M.; Bland, S. N.; Chittenden, J. P.; Hall, G. N.; Khoory, E.; Smith, R. A.] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2BW, England. [Krishnan, M.; Madden, R. E.; Wilson-Elliot, K.] Alameda Appl Sci Corp, San Leandro, CA 94577 USA. [Ciardi, A.] Univ Paris 06, UMR CNRS 8112, Observ Paris, LERMA, F-75231 Paris, France. [Ciardi, A.] Univ Paris 06, UMR CNRS 8112, Ecole Normale Super, F-75231 Paris, France. [Frank, A.] Univ Rochester, Dept Phys & Astron, Rochester, NY 14627 USA. [Coleman, P.] Evergreen Hill Sci, Philomat, OR USA. [Harvey-Thompson, A. J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Suzuki-Vidal, F (reprint author), Univ London Imperial Coll Sci Technol & Med, Blackett Lab, Prince Consort Rd, London SW7 2BW, England. EM f.suzuki@imperial.ac.uk RI Hall, Gareth/C-4179-2015; Swadling, George/S-5980-2016 OI Swadling, George/0000-0001-8370-8837 FU EPSRC [EP/G001324/1]; NNSA under DOE [DE-F03-02NA00057, DE-SC-0001063]; DOE SBIR [DE-FG02-08ER85030]; Marie Curie European Reintegration grant FX This work was supported by the EPSRC Grant No. EP/G001324/1, by the NNSA under DOE Cooperative Agreements No. DE-F03-02NA00057 and No. DE-SC-0001063, by DOE SBIR Grant DE-FG02-08ER85030, and by a Marie Curie European Reintegration grant. NR 31 TC 8 Z9 9 U1 4 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 141 EP 147 DI 10.1016/j.hedp.2012.11.003 PG 7 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500021 ER PT J AU Rutter, EM Grosskopf, MJ Malamud, G Kuranz, CC Harding, EC Keiter, PA Drake, RP AF Rutter, E. M. Grosskopf, M. J. Malamud, G. Kuranz, C. C. Harding, E. C. Keiter, P. A. Drake, R. P. TI Comparison between Kelvin-Helmholtz instability experiments on OMEGA and simulation results using the CRASH code SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Kelvin-Helmholtz instability; Laboratory astrophysics; Computational modeling ID RAYLEIGH-TAYLOR AB The Center for Radiative Shock Hydrodynamics (CRASH) at the University of Michigan has developed a Eulerian radiation-hydrodynamics code with dynamic adaptive mesh refinement, CRASH, which can model high-energy-density laser-driven experiments. One of these experiments, performed previously on the OMEGA laser facility, was designed to produce and observe the Kelvin-Helmholtz instability. The target design included low-density carbonized-resorcinol-formaldehyde (CRF) foam layered on top of polyamide-imide plastic, with a sinusoidal perturbation on the interface and with the assembled materials encased in beryllium. The results of a series of CRASH simulations of these Kelvin-Helmholtz instability experiments are presented. These simulation results show good agreement both quantitatively and qualitatively with the experimental data. (C) 2012 Elsevier B.V. All rights reserved. C1 [Rutter, E. M.; Grosskopf, M. J.; Malamud, G.; Kuranz, C. C.; Keiter, P. A.; Drake, R. P.] Univ Michigan, Ann Arbor, MI 48109 USA. [Harding, E. C.] Sandia Natl Labs, Albuquerque, NM USA. [Malamud, G.] Nucl Res Ctr Negev, Dept Phys, IL-84190 Beer Sheva, Israel. RP Rutter, EM (reprint author), Univ Michigan, Ann Arbor, MI 48109 USA. EM ruttere@gmail.com RI Keiter, Paul/J-3037-2013; Drake, R Paul/I-9218-2012 OI Drake, R Paul/0000-0002-5450-9844 FU Predictive Sciences Academic Alliances Program in NNSA-ASC [DEFC52-08NA28616]; NNSA-DS; SC-OFES Joint Program in High-Energy-Density Laboratory Plasmas [DE-FG52-09NA29548]; National Laser User Facility Program [DE-FG52-09NA29034] FX This work is funded by the Predictive Sciences Academic Alliances Program in NNSA-ASC via grant DEFC52-08NA28616, by the NNSA-DS and SC-OFES Joint Program in High-Energy-Density Laboratory Plasmas, grant number DE-FG52-09NA29548, and by the National Laser User Facility Program, grant number DE-FG52-09NA29034. NR 20 TC 2 Z9 2 U1 1 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 148 EP 151 DI 10.1016/j.hedp.2012.12.002 PG 4 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500022 ER PT J AU Fatenejad, M Bell, AR Benuzzi-Mounaix, A Crowston, R Drake, RP Flocke, N Gregori, G Koenig, M Krauland, C Lamb, D Lee, D Marques, JR Meinecke, J Miniati, F Murphy, CD Park, HS Pelka, A Ravasio, A Remington, B Reville, B Scopatz, A Tzeferacos, P Weide, K Woolsey, N Young, R Yurchak, R AF Fatenejad, M. Bell, A. R. Benuzzi-Mounaix, A. Crowston, R. Drake, R. P. Flocke, N. Gregori, G. Koenig, M. Krauland, C. Lamb, D. Lee, D. Marques, J. R. Meinecke, J. Miniati, F. Murphy, C. D. Park, H. -S. Pelka, A. Ravasio, A. Remington, B. Reville, B. Scopatz, A. Tzeferacos, P. Weide, K. Woolsey, N. Young, R. Yurchak, R. TI Modeling HEDLA magnetic field generation experiments on laser facilities SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Magnetohydrodynamics; Biermann battery; FLASH ID VORTICITY JUMP; GALAXIES; CLUSTERS; SHOCK; TURBULENCE; CODE AB The Flash Center is engaged in a collaboration to simulate laser driven experiments aimed at understanding the generation and amplification of cosmological magnetic fields using the FLASH code. In these experiments a laser illuminates a solid plastic or graphite target launching an asymmetric blast wave into a chamber which contains either Helium or Argon at millibar pressures. Induction coils placed several centimeters away from the target detect large scale magnetic fields on the order of tens to hundreds of Gauss. The time dependence of the magnetic field is consistent with generation via the Biermann battery mechanism near the blast wave. Attempts to perform simulations of these experiments using the FLASH code have uncovered previously unreported numerical difficulties in modeling the Biermann battery mechanism near shock waves which can lead to the production of large non-physical magnetic fields. We report on these difficulties and offer a potential solution. (C) 2012 Elsevier B.V. All rights reserved. C1 [Fatenejad, M.; Flocke, N.; Lamb, D.; Lee, D.; Scopatz, A.; Tzeferacos, P.; Weide, K.] Univ Chicago, Flash Ctr Computat Sci, Chicago, IL 60637 USA. [Bell, A. R.; Gregori, G.; Meinecke, J.; Murphy, C. D.; Ravasio, A.; Reville, B.] Univ Oxford, Dept Phys, Oxford OX1 2JD, England. [Koenig, M.; Marques, J. R.; Pelka, A.; Yurchak, R.] Ecole Polytech, LULI, F-91128 Palaiseau, France. [Park, H. -S.; Remington, B.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Benuzzi-Mounaix, A.; Miniati, F.] ETH, Zurich, Switzerland. [Drake, R. P.; Krauland, C.; Young, R.] Univ Michigan, Ctr Radiat Shock Hydrodynam, Ann Arbor, MI 48109 USA. [Crowston, R.; Woolsey, N.] Univ York, York YO10 5DD, N Yorkshire, England. RP Fatenejad, M (reprint author), Univ Chicago, Flash Ctr Computat Sci, Chicago, IL 60637 USA. EM milad@uchicago.edu RI Drake, R Paul/I-9218-2012; OI Drake, R Paul/0000-0002-5450-9844; Weide, Klaus/0000-0001-9869-9750 FU US Department of Energy NNSA ASC through the Argonne Institute for Computing in Science [57789]; US National Science Foundation [PHY-0903997] FX This work was supported in part at the University of Chicago by the US Department of Energy NNSA ASC through the Argonne Institute for Computing in Science under field work proposal 57789; and the US National Science Foundation under grant PHY-0903997. NR 30 TC 7 Z9 8 U1 2 U2 18 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 172 EP 177 DI 10.1016/j.hedp.2012.11.002 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500026 ER PT J AU Grosskopf, MJ Drake, RP Kuranz, CC Rutter, EM Ross, JS Kugland, NL Plechaty, C Remington, BA Spitkovsky, A Gargate, L Gregori, G Bell, A Murphy, CD Meinecke, J Reville, B Sakawa, Y Kuramitsu, Y Takabe, H Froula, DH Fiksel, G Miniati, F Koenig, M Ravasio, A Liang, E Fu, W Woolsey, N Park, HS AF Grosskopf, M. J. Drake, R. P. Kuranz, C. C. Rutter, E. M. Ross, J. S. Kugland, N. L. Plechaty, C. Remington, B. A. Spitkovsky, A. Gargate, L. Gregori, G. Bell, A. Murphy, C. D. Meinecke, J. Reville, B. Sakawa, Y. Kuramitsu, Y. Takabe, H. Froula, D. H. Fiksel, G. Miniati, F. Koenig, M. Ravasio, A. Liang, E. Fu, W. Woolsey, N. Park, H. -S. TI Simulation of laser-driven, ablated plasma flows in collisionless shock experiments on OMEGA and the NIF SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Collisionless shocks; Computational models; Laboratory astrophysics ID ELECTRON-ION PLASMAS; DESIGN; SYSTEM AB Experiments investigating the physics of interpenetrating, collisionless, ablated plasma flows have become an important area of research in the high-energy-density field. In order to evaluate the feasibility of designing experiments that will generate a collisionless shock mediated by the Weibel instability on the National Ignition Facility (NIF) laser, computer simulations using the Center for Radiative Shock Hydrodynamics (CRASH) radiation-hydrodynamics model have been carried out. This paper reports assessment of whether the experiment can reach the required scale size while maintaining the low interflow collisionality necessary for the collisionless shock to form. Comparison of simulation results with data from Omega experiments shows the ability of the CRASH code to model these ablated systems. The combined results indicate that experiments on the NIF are capable of reaching the regimes necessary for the formation of a collisionless shock in a laboratory experiment. Published by Elsevier B.V. C1 [Grosskopf, M. J.; Drake, R. P.; Kuranz, C. C.; Rutter, E. M.] Univ Michigan, Ann Arbor, MI 48109 USA. [Ross, J. S.; Kugland, N. L.; Plechaty, C.; Remington, B. A.; Park, H. -S.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Spitkovsky, A.; Gargate, L.] Princeton Univ, Princeton, NJ 08544 USA. [Gregori, G.; Bell, A.; Murphy, C. D.; Meinecke, J.; Reville, B.] Univ Oxford, Oxford, Oxon, England. [Sakawa, Y.; Kuramitsu, Y.; Takabe, H.] Osaka Univ, Suita, Osaka, Japan. [Froula, D. H.; Fiksel, G.] Univ Rochester, Laser Energet Lab, Rochester, NY USA. [Miniati, F.] ETH Sci & Technol Univ, Zurich, Switzerland. [Koenig, M.; Ravasio, A.] Ecole Polytech, Palaiseau, France. [Liang, E.; Fu, W.] Rice Univ, Houston, TX USA. [Woolsey, N.] Univ York, York YO10 5DD, N Yorkshire, England. RP Grosskopf, MJ (reprint author), Univ Michigan, Ann Arbor, MI 48109 USA. EM mikegros@umich.edu RI Sakawa, Youichi/J-5707-2016; Drake, R Paul/I-9218-2012 OI Sakawa, Youichi/0000-0003-4165-1048; Drake, R Paul/0000-0002-5450-9844 FU Predictive Sciences Academic Alliances Program in NNSA-ASC [DEFC52-08NA28616]; NNSA-DS; SC-OFES [DE-FG52-09NA29548]; European Research Council [256973] FX This work is funded by the Predictive Sciences Academic Alliances Program in NNSA-ASC via grant DEFC52-08NA28616 and by the NNSA-DS and SC-OFES Joint Program in High-Energy-Density Laboratory Plasmas, grant number DE-FG52-09NA29548. Partial support from the European Research Council grant agreement no. 256973 is acknowledged. NR 38 TC 3 Z9 3 U1 1 U2 18 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 192 EP 197 DI 10.1016/j.hedp.2012.11.004 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500029 ER PT J AU Levy, MC Wilks, SC Baring, MG AF Levy, M. C. Wilks, S. C. Baring, M. G. TI Accelerating piston action and plasma heating in high-energy density laser plasma interactions SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE High energy density laboratory astrophysics; HEDLA; Ultraintense laser plasma interaction; LPI ID ABSORPTION AB In the field of high-energy density physics (HEDP), lasers in both the nanosecond and picosecond regimes can drive conditions in the laboratory relevant to a broad range of astrophysical phenomena, including gamma-ray burst afterglows and supernova remnants. In the short-pulse regime, the strong light pressure (>Gbar) associated ultraintense lasers of intensity I > 10(18) W/cm(2) plays a central role in many HEDP applications. Yet, the behavior of this nonlinear pressure mechanism is not well-understood at late time in the laser-plasma interaction. In this paper, a more realistic treatment of the laser pressure 'hole boring' process is developed through analytical modeling and particle-in-cell simulations. A simple Liouville code capturing the phase space evolution of ponderomotively-driven ions is employed to distill effects related to plasma heating and ion bulk acceleration. Taking into account these effects, our results show that the evolution of the laser-target system encompasses ponderomotive expansion, equipartition, and quasi-isothermal expansion epochs. These results have implications for light piston-driven ion acceleration scenarios, and astrophysical applications where the efficiencies of converting incident Poynting flux into bulk plasma flow and plasma heat are key unknown parameters. Published by Elsevier B.V. C1 [Levy, M. C.; Baring, M. G.] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. [Levy, M. C.; Wilks, S. C.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Levy, MC (reprint author), Rice Univ, Dept Phys & Astron, MS 108, Houston, TX 77005 USA. EM levy11@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Department of Energy [DE-SC0001481] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. M.G.B. acknowledges support from the Department of Energy under grant DE-SC0001481. NR 14 TC 2 Z9 2 U1 0 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 198 EP 203 DI 10.1016/j.hedp.2012.12.005 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500030 ER PT J AU Iglesias, CA AF Iglesias, Carlos A. TI Efficient algorithms for stochastic Stark-profile calculations SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Stark broadening; Spectral lines; Ion dynamics ID PLASMA SPECTROSCOPY; MODEL MICROFIELD; SPECTRAL-LINES; OPACITY; MATTER; IONS; HOT AB Algorithms to compute spectral line shapes including particle dynamics with a stochastic description of the plasma are proposed. Two stochastic models yielding different functional forms for the line shape are considered. The proposed algorithms are applied to the argon He-alpha and He-beta lines plus associated lithium like dielectronic satellites at conditions typical of inertial confinement fusion experiments. These large-scale ion dynamics calculations using the proposed methods require significantly less computational effort than the corresponding quasi-static ion calculations with the conventional approach. It is stressed that the proposed algorithms do not introduce physical approximations to accelerate the calculations. In addition, the different behavior of the two stochastic models is explored. Finally, the examples suggest possible solutions to extant discrepancies between theoretical and experimental spectra. (C) 2013 Elsevier B.V. All rights reserved. C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Iglesias, CA (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94550 USA. EM iglesias1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX It is pleasure to thank Vijay Sonnad and Annette Calisti for valuable discussions and Sandrine Ferri for the atomic data. Special thanks are due to Annette Calisti, Sandrine Ferri, Caroline Mosse and Bernard Talin for explaining their frequency-fluctuation model and reading the manuscript. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 38 TC 3 Z9 3 U1 0 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD MAR PY 2013 VL 9 IS 1 BP 209 EP 221 DI 10.1016/j.hedp.2012.12.006 PG 13 WC Physics, Fluids & Plasmas SC Physics GA 122NJ UT WOS:000317324500032 ER PT J AU Hermanns, MA Krishnamoorthy, S Wolf, F AF Hermanns, Marc-Andre Krishnamoorthy, Sriram Wolf, Felix TI A scalable infrastructure for the performance analysis of passive target synchronization SO PARALLEL COMPUTING LA English DT Article DE Performance analysis; Event tracing; One-sided communication; Remote memory access ID COMMUNICATION; MPI AB Partitioned global address space (PGAS) languages combine the convenient abstraction of shared memory with the notion of affinity, extending multi-threaded programming to large-scale systems with physically distributed memory. However, in spite of their obvious advantages, PGAS languages still lack appropriate tool support for performance analysis, one of the reasons why their adoption is still in its infancy. Some of the performance problems for which tool support is needed occur at the level of the underlying one-sided communication substrate, such as the Aggregate Remote Memory Copy Interface (ARMCI). One such example is the waiting time in situations where asynchronous data transfers cannot be completed without software intervention at the target side. This is not uncommon on systems with reduced operating-system kernels such as IBM Blue Gene/P where the use of progress threads would double the number of cores necessary to run an application. In this paper, we present an extension of the Scalasca trace-analysis infrastructure aimed at the identification and quantification of progress-related waiting times at larger scales. We demonstrate its utility and scalability using a benchmark running with up to 32,768 processes. (c) 2012 Elsevier B.V. All rights reserved. C1 [Hermanns, Marc-Andre; Wolf, Felix] German Res Sch Simulat Sci, D-52062 Aachen, Germany. [Hermanns, Marc-Andre; Wolf, Felix] Rhein Westfal TH Aachen, Dept Comp Sci, D-52056 Aachen, Germany. [Wolf, Felix] Forschungszentrum Julich, Julich Supercomp Ctr, D-52425 Julich, Germany. [Krishnamoorthy, Sriram] Pacific NW Natl Lab, Comp Sci & Math Div, Richland, WA 99352 USA. RP Hermanns, MA (reprint author), German Res Sch Simulat Sci, D-52062 Aachen, Germany. EM m.a.hermanns@grs-sim.de; sriram@pnnl.gov; f.wolf@grs-sim.de OI Hermanns, Marc-Andre/0000-0003-3895-7791 FU Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory; U.S. Department of Energy by the Battelle Memorial Institute [DE-AC06-76RLO-1830] FX This work was supported in part by the Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory. The Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by the Battelle Memorial Institute under Contract DE-AC06-76RLO-1830. NR 33 TC 3 Z9 3 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8191 EI 1872-7336 J9 PARALLEL COMPUT JI Parallel Comput. PD MAR PY 2013 VL 39 IS 3 SI SI BP 132 EP 145 DI 10.1016/j.parco.2012.09.002 PG 14 WC Computer Science, Theory & Methods SC Computer Science GA 123ET UT WOS:000317371900004 ER PT J AU Rountree, B Gamblin, T de Supinski, BR Schulz, M Lowenthal, DK Cobb, G Tufo, H AF Rountree, Barry Gamblin, Todd de Supinski, Bronis R. Schulz, Martin Lowenthal, David K. Cobb, Guy Tufo, Henry TI Parallelizing heavyweight debugging tools with mpiecho SO PARALLEL COMPUTING LA English DT Article DE MPI; Dynamic binary instrumentation; Heavyweight tools AB Idioms created for debugging execution on single processors and multicore systems have been successfully scaled to thousands of processors, but there is little hope that this class of techniques can continue to be scaled out to tens of millions of cores. In order to allow development of more scalable debugging idioms we introduce mpiecho, a novel runtime platform that enables cloning of MPI ranks. Given identical execution on each clone, we then show how heavyweight debugging approaches can be parallelized, reducing their overhead to a fraction of the serialized case. We also show how this platform can be useful in isolating the source of hardware-based nondeterministic behavior and provide a case study based on a recent processor bug at LLNL. While total overhead will depend on the individual tool, we show that the platform itself contributes little: 512x tool parallelization incurs at worst 2x overhead across the NAS Parallel benchmarks, hardware fault isolation contributes at worst an additional 44% overhead. Finally, we show how mpiecho can lead to near-linear reduction in overhead when combined with maid, a heavyweight memory tracking tool provided with Intel's pin platform. We demonstrate overhead reduction from 1466% to 53% and from 740% to 14% for cg (class D, 64 processes) and lu (class D, 64 processes), respectively, using only an additional 64 cores. Published by Elsevier B.V. C1 [Rountree, Barry; Gamblin, Todd; de Supinski, Bronis R.; Schulz, Martin] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Lowenthal, David K.] Univ Arizona, Dept Comp Sci, Tucson, AZ 85721 USA. [Cobb, Guy] Google Inc, Menlo Pk, CA USA. [Tufo, Henry] Univ Colorado, Dept Comp Sci, Boulder, CO 80309 USA. RP Schulz, M (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM rountree@llnl.gov; tgamblin@llnl.gov; bronis@llnl.gov; schulzm@llnl.gov; dkl@cs.arizona.edu; guy.cobb@gmail.com; tufo@cs.colorado.edu FU US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX Copyright 2012 Elsevier. Elsevier acknowledges that this contribution was authored or co-authored by a contractor or affiliate of the US Government. As such, the Government retains a nonexclusive, royalty-free right to publish or reproduce this article, or to allow others to do so, for Government purposes only. This work was partially performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. PARCO 2012. NR 21 TC 0 Z9 0 U1 1 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8191 J9 PARALLEL COMPUT JI Parallel Comput. PD MAR PY 2013 VL 39 IS 3 SI SI BP 156 EP 166 DI 10.1016/j.parco.2012.11.002 PG 11 WC Computer Science, Theory & Methods SC Computer Science GA 123ET UT WOS:000317371900006 ER PT J AU Goehner, JD Arnold, DC Ahn, DH Lee, GL de Supinski, BR LeGendre, MP Miller, BP Schulz, M AF Goehner, J. D. Arnold, D. C. Ahn, D. H. Lee, G. L. de Supinski, B. R. LeGendre, M. P. Miller, B. P. Schulz, M. TI LIBI: A framework for bootstrapping extreme scale software systems SO PARALLEL COMPUTING LA English DT Article DE Infrastructure bootstrapping; Job launching; System software AB As the sizes of high-end computing systems continue to grow to massive scales, efficient bootstrapping for distributed software infrastructures is becoming a greater challenge. Distributed software infrastructure bootstrapping is the procedure of instantiating all processes of the distributed system on the appropriate hardware nodes and disseminating to these processes the information that they need to complete the infrastructure's start-up phase. In this paper, we describe the lightweight infrastructure-bootstrapping infrastructure (LIBI), both a bootstrapping API specification and a reference implementation. We describe a classification system for process launching mechanism and then present a performance evaluation of different process launching schemes based on our LIBI prototype. (c) 2012 Elsevier B.V. All rights reserved. C1 [Goehner, J. D.; Arnold, D. C.] 1 Univ New Mexico, Albuquerque, NM 87131 USA. [Ahn, D. H.; Lee, G. L.; de Supinski, B. R.; LeGendre, M. P.; Schulz, M.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Miller, B. P.] Univ Wisconsin, Dept Comp Sci, Madison, WI 53706 USA. RP Arnold, DC (reprint author), 1 Univ New Mexico, MSC01 1130, Albuquerque, NM 87131 USA. EM jgoehner@cs.unm.edu; darnold@cs.unm.edu; ahn1@llnl.gov; lee218@llnl.gov; bronis@llnl.gov; legendre1@llnl.gov; bart@cs.wisc.edu; schulzm@llnl.gov FU Lawrence Livermore National Security, LLC [B590510]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344 (LLLNL-JRNL-575496)]; LLNL [B579934, B580360]; Department of Energy [93ER25176, 07ER25800, 08ER25842]; AFOSR Grant [FA9550-07-1-0210]; NSF [CCF-0621487, CCF-0701957, CNS-0720565] FX This work was supported in part by Lawrence Livermore National Security, LLC subcontract B590510. A part of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344 (LLLNL-JRNL-575496). It is supported in part by LLNL contracts B579934 and B580360; Department of Energy Grants 93ER25176, 07ER25800, and 08ER25842; AFOSR Grant FA9550-07-1-0210; and NSF Grants CCF-0621487, CCF-0701957, and CNS-0720565. The U.S. Government is authorized to reproduce and distribute reprints for Governmental purposes notwithstanding any copyright notation thereon. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of NSF or other institutions. NR 13 TC 1 Z9 1 U1 1 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8191 J9 PARALLEL COMPUT JI Parallel Comput. PD MAR PY 2013 VL 39 IS 3 SI SI BP 167 EP 176 DI 10.1016/j.parco.2012.09.003 PG 10 WC Computer Science, Theory & Methods SC Computer Science GA 123ET UT WOS:000317371900007 ER PT J AU Zaeem, MA Yin, HB Felicelli, SD AF Zaeem, Mohsen Asle Yin, Hebi Felicelli, Sergio D. TI Modeling dendritic solidification of Al-3%Cu using cellular automaton and phase-field methods SO APPLIED MATHEMATICAL MODELLING LA English DT Article DE Cellular automaton; Phase-field; Finite element; Solidification; Dendrites; Aluminum ID FINITE-ELEMENT-METHOD; LEVEL SET METHOD; FRONT-TRACKING; MICROSTRUCTURE EVOLUTION; COMPOSITIONAL STRAIN; NUMERICAL-SIMULATION; ALLOY SOLIDIFICATION; GRAIN STRUCTURES; TERNARY ALLOYS; BINARY-ALLOYS AB We compared a cellular automaton (CA)-finite element (FE) model and a phase-field (PF)-FE model to simulate equiaxed dendritic growth during the solidification of cubic crystals. The equations of mass and heat transports were solved in the CA-FE model to calculate the temperature field, solute concentration, and the dendritic growth morphology. In the PF-FE model, a PF variable was used to identify solid and liquid phases and another PF variable was considered to determine the evolution of solute concentration. Application to Al-3.0 wt.% Cu alloy illustrates the capability of both CA-FE and PF-FE models in modeling multiple arbitrarily-oriented dendrites in growth of cubic crystals. Simulation results from both models showed quantitatively good agreement with the analytical model developed by Lipton-Glicksman-Kurz (LGK) in the tip growth velocity and the tip equilibrium liquid concentration at a given melt undercooling. The dendrite morphology and computational time obtained from the CA-FE model are compared to those of the PF-FE model and the distinct advantages of both methods are discussed. (C) 2012 Elsevier Inc. All rights reserved. C1 [Zaeem, Mohsen Asle] Missouri Univ Sci & Technol, Dept Mat Sci & Engn, Rolla, MO 65409 USA. [Yin, Hebi] Oak Ridge Natl Lab, Mat Proc Grp, Oak Ridge, TN 37831 USA. [Felicelli, Sergio D.] Mississippi State Univ, Dept Mech Engn, Starkville, MS 39762 USA. [Felicelli, Sergio D.] Mississippi State Univ, Ctr Adv Vehicular Syst, Starkville, MS 39759 USA. RP Zaeem, MA (reprint author), Missouri Univ Sci & Technol, Dept Mat Sci & Engn, Rolla, MO 65409 USA. EM zaeem@mst.edu FU National Science Foundation [CBET-0931801]; Department of Energy [DE-FC-26-06NT42755]; Center for Advanced Vehicular Systems in Mississippi State University FX This work was supported by the National Science Foundation through Grant No. CBET-0931801 and by the Department of Energy through cooperative agreement Number DE-FC-26-06NT42755. The authors also appreciate the sponsorship of the Center for Advanced Vehicular Systems in Mississippi State University. NR 61 TC 15 Z9 18 U1 2 U2 30 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0307-904X EI 1872-8480 J9 APPL MATH MODEL JI Appl. Math. Model. PD MAR 1 PY 2013 VL 37 IS 5 BP 3495 EP 3503 DI 10.1016/j.apm.2012.08.005 PG 9 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA 114UT UT WOS:000316768900068 ER PT J AU Doelken, SC Kohler, S Mungall, CJ Gkoutos, GV Ruef, BJ Smith, C Smedley, D Bauer, S Klopocki, E Schofield, PN Westerfield, M Robinson, PN Lewis, SE AF Doelken, Sandra C. Koehler, Sebastian Mungall, Christopher J. Gkoutos, Georgios V. Ruef, Barbara J. Smith, Cynthia Smedley, Damian Bauer, Sebastian Klopocki, Eva Schofield, Paul N. Westerfield, Monte Robinson, Peter N. Lewis, Suzanna E. TI Phenotypic overlap in the contribution of individual genes to CNV pathogenicity revealed by cross-species computational analysis of single-gene mutations in humans, mice and zebrafish SO DISEASE MODELS & MECHANISMS LA English DT Article ID RUBINSTEIN-TAYBI-SYNDROME; SUBTELOMERIC DELETION SYNDROME; ONLINE MENDELIAN INHERITANCE; SMITH-MAGENIS-SYNDROME; COPY-NUMBER VARIATION; DEVELOPMENTAL DELAY; MENTAL-RETARDATION; MICRODELETION SYNDROME; ASSOCIATION DATABASE; SPECTRUM DISORDERS AB Numerous disease syndromes are associated with regions of copy number variation (CNV) in the human genome and, in most cases, the pathogenicity of the CNV is thought to be related to altered dosage of the genes contained within the affected segment. However, establishing the contribution of individual genes to the overall pathogenicity of CNV syndromes is difficult and often relies on the identification of potential candidates through manual searches of the literature and online resources. We describe here the development of a computational framework to comprehensively search phenotypic information from model organisms and single-gene human hereditary disorders, and thus speed the interpretation of the complex phenotypes of CNV disorders. There are currently more than 5000 human genes about which nothing is known phenotypically but for which detailed phenotypic information for the mouse and/or zebrafish orthologs is available. Here, we present an ontology-based approach to identify similarities between human disease manifestations and the mutational phenotypes in characterized model organism genes; this approach can therefore be used even in cases where there is little or no information about the function of the human genes. We applied this algorithm to detect candidate genes for 27 recurrent CNV disorders and identified 802 gene-phenotype associations, approximately half of which involved genes that were previously reported to be associated with individual phenotypic features and half of which were novel candidates. A total of 431 associations were made solely on the basis of model organism phenotype data. Additionally, we observed a striking, statistically significant tendency for individual disease phenotypes to be associated with multiple genes located within a single CNV region, a phenomenon that we denote as pheno-clustering. Many of the clusters also display statistically significant similarities in protein function or vicinity within the protein-protein interaction network. Our results provide a basis for understanding previously un-interpretable genotype-phenotype correlations in pathogenic CNVs and for mobilizing the large amount of model organism phenotype data to provide insights into human genetic disorders. C1 [Doelken, Sandra C.; Koehler, Sebastian; Bauer, Sebastian; Klopocki, Eva; Robinson, Peter N.] Charite, Inst Med & Human Genet, D-13353 Berlin, Germany. [Doelken, Sandra C.; Koehler, Sebastian; Klopocki, Eva; Robinson, Peter N.] Max Planck Inst Mol Genet, D-14195 Berlin, Germany. [Mungall, Christopher J.; Lewis, Suzanna E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Gkoutos, Georgios V.] Aberystwyth Univ, Dept Comp Sci, Aberystwyth SY23 2AX, Dyfed, Wales. [Ruef, Barbara J.; Westerfield, Monte] Univ Oregon, ZFIN, Eugene, OR 97403 USA. [Smith, Cynthia; Schofield, Paul N.] Jackson Lab, Bar Harbor, ME 04609 USA. [Smedley, Damian] European Bioinformat Inst, Cambridge CB10 1SD, England. [Schofield, Paul N.] Univ Cambridge, Dept Physiol Dev & Neurosci, Cambridge CB2 3EG, England. [Robinson, Peter N.] Charite, BCRT, D-13353 Berlin, Germany. RP Robinson, PN (reprint author), Charite, Inst Med & Human Genet, Augustenburger Pl 1, D-13353 Berlin, Germany. EM peter.robinson@charite.de; SELewis@lbl.gov RI sebastianovitsch, stepan/G-8507-2013; Kohler, Sebastian/A-2029-2012; Smith, Cynthia/A-5646-2009; Klopocki, Eva/B-6823-2017; OI Kohler, Sebastian/0000-0002-5316-1399; Smith, Cynthia/0000-0003-3691-0324; Klopocki, Eva/0000-0003-1438-2081; Ruef, Barbara/0000-0001-8690-979X; Lewis, Suzanna/0000-0002-8343-612X; Robinson, Peter/0000-0002-0736-9199 FU Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231]; Deutsche Forschungsgemeinschaft [DFG RO 2005/4-1]; Bundesministerium fur Bildung und Forschung (BMBF) [0313911]; MGD grant from the National Institutes of Health [HG000330]; ZFIN grant from the National Institutes of Health [U41-HG002659]; PATO grant from the National Institutes of Health [R01-HG004838] FX This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231, and by grants of the Deutsche Forschungsgemeinschaft (DFG RO 2005/4-1), the Bundesministerium fur Bildung und Forschung (BMBF project number 0313911), the MGD grant from the National Institutes of Health, HG000330, the ZFIN grant from the National Institutes of Health, U41-HG002659 and the PATO grant from the National Institutes of Health, R01-HG004838. NR 86 TC 24 Z9 25 U1 0 U2 7 PU COMPANY OF BIOLOGISTS LTD PI CAMBRIDGE PA BIDDER BUILDING CAMBRIDGE COMMERCIAL PARK COWLEY RD, CAMBRIDGE CB4 4DL, CAMBS, ENGLAND SN 1754-8403 EI 1754-8411 J9 DIS MODEL MECH JI Dis. Model. Mech. PD MAR PY 2013 VL 6 IS 2 BP 358 EP 372 DI 10.1242/dmm.010322 PG 15 WC Cell Biology; Pathology SC Cell Biology; Pathology GA 121TG UT WOS:000317266500008 PM 23104991 ER PT J AU Dang, NC Bolme, CA Moore, DS McGrane, SD AF Dang, N. C. Bolme, C. A. Moore, D. S. McGrane, S. D. TI Temperature measurements in condensed phases using non-resonant femtosecond stimulated Raman scattering SO JOURNAL OF RAMAN SPECTROSCOPY LA English DT Article DE femtosecond stimulated Raman scattering; thermometry; picosecond time resolution ID VIBRATIONAL SPECTROSCOPY; MOLECULAR NITROGEN; STOKES; TIME; CARS; PRESSURE; THERMOMETRY; RESOLUTION; PROTEIN; ENERGY AB We have previously demonstrated the capability of femtosecond stimulated Raman scattering (FSRS) data to measure the temperature (T) of condensed matter at the molecular vibrational level. [Phys. Rev. Lett. 2011, 107, 43001] In this paper, we expand the theory for the FSRS temperature dependence by considering the effects of an isolated change of T as well as a coupled change of T and chemical concentration. We point out that the origin of the temperature sensitivity of the Stokes to anti-Stokes ratio of FSRS lies in the exponential nonlinearity of the gain and loss. We establish that FSRS of two Raman modes can be used to simultaneously determine the vibrational temperature and the change in concentration of the species contributing to those two modes. Single-shot experimental results using FSRS are presented to demonstrate over four orders of magnitude higher efficiency than spontaneous Raman in small volume samples with picosecond resolution. Copyright (c) 2012 John Wiley & Sons, Ltd. C1 [Dang, N. C.; Bolme, C. A.; Moore, D. S.; McGrane, S. D.] Los Alamos Natl Lab, Shock & Detonat Phys Grp, Los Alamos, NM 87545 USA. RP Dang, NC (reprint author), Los Alamos Natl Lab, Shock & Detonat Phys Grp, POB 1663, Los Alamos, NM 87545 USA. EM dangnc@lanl.gov OI Mcgrane, Shawn/0000-0002-2978-3980; Bolme, Cynthia/0000-0002-1880-271X FU US Department of Energy through the Los Alamos Laboratory Directed Research and Development program and Science Campaign 2: High Explosives Science; Defense Threat Reduction Agency Basic Research program FX The authors gratefully acknowledge funding from the US Department of Energy through the Los Alamos Laboratory Directed Research and Development program and Science Campaign 2: High Explosives Science and from the Defense Threat Reduction Agency Basic Research program. NR 46 TC 6 Z9 6 U1 2 U2 32 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0377-0486 J9 J RAMAN SPECTROSC JI J. Raman Spectrosc. PD MAR PY 2013 VL 44 IS 3 BP 433 EP 439 DI 10.1002/jrs.4215 PG 7 WC Spectroscopy SC Spectroscopy GA 117PZ UT WOS:000316966900014 ER PT J AU Liu, TB DuBois, DL Bullock, RM AF Liu, Tianbiao DuBois, Daniel L. Bullock, R. Morris TI An iron complex with pendent amines as a molecular electrocatalyst for oxidation of hydrogen SO NATURE CHEMISTRY LA English DT Article ID SPECTROPHOTOMETRIC BASICITY SCALE; NEUTRAL BRONSTED ACIDS; H-2 PRODUCTION; LOW OVERPOTENTIALS; ONLY HYDROGENASE; ACTIVE-SITE; STRUCTURE/FUNCTION RELATIONSHIPS; HETEROLYTIC CLEAVAGE; GENERATING HYDROGEN; DIHYDROGEN AB The increasing energy needs of society have led to a search for technologies that can tap carbon-neutral and sustainable energy sources, such as solar and wind. Using properly designed catalysts, such sources can also be used to create fuels such as hydrogen; however, a significant barrier to the use of hydrogen as an energy carrier is the need for an inexpensive and efficient catalyst for its oxidation. The oxidation of hydrogen is the process by which electricity is produced in low-temperature fuel cells, and the best catalyst for this is platinum-a precious metal of low abundance. Here we report a molecular complex of iron (an abundant and inexpensive metal) as a rationally designed electrocatalyst for the oxidation of H-2 at room temperature, with turnover frequencies of 0.66-2.0 s(-1) and low overpotentials of 160-220 mV. This iron complex, (CpFe)-Fe-C6F5(P-2(tBu) N-2(Bn))(H), has pendent amines in the diphosphine ligand that function as proton relays. C1 [Liu, Tianbiao; DuBois, Daniel L.; Bullock, R. Morris] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA. RP Bullock, RM (reprint author), Pacific NW Natl Lab, Chem & Mat Sci Div, POB 999,K2-57, Richland, WA 99352 USA. EM morris.bullock@pnnl.gov RI Liu, Tianbiao/A-3390-2011; Bullock, R. Morris/L-6802-2016 OI Bullock, R. Morris/0000-0001-6306-4851 FU US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences; Center for Molecular Electrocatalysis, an Energy Frontier Research Center; US Department of Energy, Office of Science, Office of Basic Energy Sciences FX The authors acknowledge support from the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, for the initial parts of this work. Current work is supported by the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. The Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. The authors thank J.A.S. Roberts for advice on the open-circuit potential measurements. NR 51 TC 94 Z9 94 U1 6 U2 203 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1755-4330 J9 NAT CHEM JI Nat. Chem. PD MAR PY 2013 VL 5 IS 3 BP 228 EP 233 DI 10.1038/NCHEM.1571 PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 120PF UT WOS:000317182300015 ER PT J AU Zhu, ZJ Schultz, AW Wang, JH Johnson, CH Yannone, SM Patti, GJ Siuzdak, G AF Zhu, Zheng-Jiang Schultz, Andrew W. Wang, Junhua Johnson, Caroline H. Yannone, Steven M. Patti, Gary J. Siuzdak, Gary TI Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database SO NATURE PROTOCOLS LA English DT Article ID DOUBLE-BOND POSITION; GAS-CHROMATOGRAPHY; PROFILING PROCEDURES; METABOLOMICS; IDENTIFICATION; ELUCIDATION; IONIZATION; STRATEGIES; DISCOVERY; RECOVERY AB Untargeted metabolomics provides a comprehensive platform for identifying metabolites whose levels are altered between two or more populations. By using liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS), hundreds to thousands of peaks with a unique m/z ratio and retention time are routinely detected from most biological samples in an untargeted profiling experiment. Each peak, termed a metabolomic feature, can be characterized on the basis of its accurate mass, retention time and tandem mass spectral fragmentation pattern. Here a seven-step protocol is suggested for such a characterization by using the METLIN metabolite database. The protocol starts from untargeted metabolomic LC-Q-TOF-MS data that have been analyzed with the bioinformatics program XCMS, and it describes a strategy for selecting interesting features as well as performing subsequent targeted tandem MS. The seven steps described will require 2-4 h to complete per feature, depending on the compound. C1 [Zhu, Zheng-Jiang; Schultz, Andrew W.; Wang, Junhua; Johnson, Caroline H.; Siuzdak, Gary] Scripps Res Inst, Scripps Ctr Metabol & Mass Spectrometry, La Jolla, CA 92037 USA. [Yannone, Steven M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Life Sci Div, Berkeley, CA 94720 USA. [Patti, Gary J.] Washington Univ, Dept Chem, St Louis, MO 63130 USA. [Patti, Gary J.] Washington Univ, Dept Genet, St Louis, MO 63130 USA. [Patti, Gary J.] Washington Univ, Dept Med, St Louis, MO 63130 USA. RP Patti, GJ (reprint author), Washington Univ, Dept Chem, St Louis, MO 63130 USA. EM gjpattij@wustl.edu; siuzdak@scripps.edu FU California Institute of Regenerative Medicine [TR1-01219]; US National Institutes of Health [R01 CA170737, R24 EY017540, P30 MH062261, RC1 HL101034, P01 DA026146, 1R01 ES022181-01]; US National Institutes of Health-National Institute on Aging [L30 AG0 038036]; US Department of Energy [FG02-07ER64325, DE-AC0205CH11231] FX This work was supported by the California Institute of Regenerative Medicine (no. TR1-01219) (G. S.), the US National Institutes of Health (nos. R01 CA170737 (G. S.), R24 EY017540 (G. S.), P30 MH062261 (G. S.), RC1 HL101034(G. S.), P01 DA026146 (G. S.), and 1R01 ES022181-01) (G.J.P.) and the US National Institutes of Health-National Institute on Aging (no. L30 AG0 038036) (G.J.P.). Financial support was also received from the US Department of Energy (grant nos. FG02-07ER64325 and DE-AC0205CH11231) (G.S.). NR 53 TC 99 Z9 102 U1 16 U2 154 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1754-2189 J9 NAT PROTOC JI Nat. Protoc. PD MAR PY 2013 VL 8 IS 3 BP 451 EP 460 DI 10.1038/nprot.2013.004 PG 10 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA 119PU UT WOS:000317110600002 PM 23391889 ER PT J AU Norwood, MJ Louchouarn, P Kuo, LJ Harvey, OR AF Norwood, Matt J. Louchouarn, Patrick Kuo, Li-Jung Harvey, Omar R. TI Characterization and biodegradation of water-soluble biomarkers and organic carbon extracted from low temperature chars SO ORGANIC GEOCHEMISTRY LA English DT Article ID BLACK CARBON; MICROBIAL-DEGRADATION; OXIDATION-PRODUCTS; DISSOLVED LIGNIN; FUNGAL DEGRADATION; PYROGENIC CARBON; COASTAL OCEAN; LEVOGLUCOSAN; MATTER; SOIL AB This study demonstrates that wildfires/biomass combustion may be an important source of labile pyrogenic water-soluble organic matter (Py-WSOM) in aquatic systems. Spectroscopic analysis (solid char and Py-WSOM) with Fourier transform infrared spectroscopy (FTIR) indicated that the Py-WSOM extracted from two low temperature chars (one wood, one grass) was dominated by polar moieties (-OH and C-O) derived from depolymerization and fragmentation of lignocellulose. Incubation experiments under aerobic conditions with unsterilized river water suggested that Py-WSOM and associated biomarkers may have a turnover rate of the order of weeks to months, consistent with mixing and transport conditions of riverine systems. For example, pyrogenic dissolved organic carbon (Py-DOC) had a half-life of 30-40 days. Turnover rate for the combustion biomarkers was shorter, with levoglucosan and free lignin phenols having a half life around 3-4 days and polymeric lignin components 13-14 days. The latter observations contradict earlier studies of the biodegradation of dissolved lignin and point to the need for re-assessment of lignin degradation kinetics in well-mixed riverine systems, particularly when such lignin components are derived from thermally altered plant material that may exist in a form more labile than that in highly processed riverine DOM. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Norwood, Matt J.; Louchouarn, Patrick] Texas A&M Univ, Dept Oceanog, College Stn, TX 77843 USA. [Louchouarn, Patrick] Texas A&M Univ, Dept Marine Sci, Galveston, TX 77553 USA. [Kuo, Li-Jung] Pacific NW Natl Lab, Marine Sci Lab, Sequim, WA 98382 USA. [Harvey, Omar R.] Univ So Mississippi, Dept Geog & Geol, Hattiesburg, MS 39406 USA. RP Louchouarn, P (reprint author), Texas A&M Univ, Dept Marine Sci, Galveston, TX 77553 USA. EM loup@tamug.edu FU Welch Foundation [BD-0046]; National Science Foundation - Major Instrumentation Program [OCE-0959631] FX We thank S. Walker for technical assistance with DOC measurements and A. Myers-Pigg for comments on earlier versions of the manuscript. The research was funded in part by the Welch Foundation (Grant BD-0046) and the National Science Foundation - Major Instrumentation Program (Grant OCE-0959631). This manuscript benefited from the constructive reviews of two anonymous reviewers. NR 65 TC 30 Z9 32 U1 10 U2 66 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0146-6380 J9 ORG GEOCHEM JI Org. Geochem. PD MAR PY 2013 VL 56 BP 111 EP 119 DI 10.1016/j.orggeochem.2012.12.008 PG 9 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 123TU UT WOS:000317414700011 ER PT J AU Li, G Segel, R Scielzo, ND Bertone, PF Buchinger, F Caldwell, S Chaudhuri, A Clark, JA Crawford, JE Deibel, CM Fallis, J Gulick, S Gwinner, G Lascar, D Levand, AF Pedretti, M Savard, G Sharma, KS Sternberg, MG Sun, T Van Schelt, J Yee, RM Zabransky, BJ AF Li, G. Segel, R. Scielzo, N. D. Bertone, P. F. Buchinger, F. Caldwell, S. Chaudhuri, A. Clark, J. A. Crawford, J. E. Deibel, C. M. Fallis, J. Gulick, S. Gwinner, G. Lascar, D. Levand, A. F. Pedretti, M. Savard, G. Sharma, K. S. Sternberg, M. G. Sun, T. Van Schelt, J. Yee, R. M. Zabransky, B. J. TI Tensor Interaction Limit Derived From the alpha-beta-(nu)over-bar Correlation in Trapped Li-8 Ions SO PHYSICAL REVIEW LETTERS LA English DT Article ID NEUTRINO ANGULAR-CORRELATION; ALPHA RADIATIVE CORRECTION; NUCLEAR BETA-DECAY; WEAK CURRENTS; PAUL TRAP; MODEL; SPECTRA; AR-32; TESTS; O-14 AB A measurement of the alpha-beta-(nu) over bar angular correlation in the Gamow-Teller decay Li-8 -> Be-8* + (nu) over bar + beta, Be-8* -> alpha + alpha has been performed using ions confined in a linear Paul trap surrounded by silicon detectors. The energy difference spectrum of the alpha particles emitted along and opposite the direction of the beta particle is consistent with the standard model prediction and places a limit of 3.1% (95.5% confidence level) on any tensor contribution to the decay. From this result, the amplitude of any tensor component C-T relative to that of the dominant axial-vector component C-A of the electroweak interaction is limited to vertical bar C-T/C-A vertical bar < 0.18 (95.5% confidence level). This experimental approach is facilitated by several favorable features of the Li-8 beta decay and has different systematic effects than the previous beta-<(nu)over bar> correlation results for a pure Gamow-Teller transition obtained from studying He-6 beta decay. DOI: 10.1103/PhysRevLett.110.092502 C1 [Li, G.; Buchinger, F.; Crawford, J. E.; Gulick, S.] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada. [Li, G.; Segel, R.; Bertone, P. F.; Caldwell, S.; Chaudhuri, A.; Clark, J. A.; Deibel, C. M.; Fallis, J.; Lascar, D.; Levand, A. F.; Savard, G.; Sternberg, M. G.; Sun, T.; Van Schelt, J.; Zabransky, B. J.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Segel, R.; Lascar, D.] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Scielzo, N. D.; Pedretti, M.; Yee, R. M.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. [Caldwell, S.; Savard, G.; Sternberg, M. G.; Van Schelt, J.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Chaudhuri, A.; Fallis, J.; Gwinner, G.; Sharma, K. S.] Univ Manitoba, Dept Phys & Astron, Winnipeg, MB R3T 2N2, Canada. [Deibel, C. M.] Michigan State Univ, Joint Inst Nucl Astrophys, E Lansing, MI 48824 USA. [Yee, R. M.] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. RP Li, G (reprint author), McGill Univ, Dept Phys, 3600 Univ St, Montreal, PQ H3A 2T8, Canada. RI Chaudhuri, Ankur/G-2940-2013 FU NSERC, Canada [216974]; U.S. Department of Energy by Argonne National Laboratory [DE-AC02-06CH11357]; U.S. Department of Energy by Northwestern University [DE-FG02-98ER41086]; U.S. Department of Energy, Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We acknowledge the ATLAS staff and thank Dariusz Seweryniak for lending us electronics. This work was carried out under the auspices of the NSERC, Canada, Application No. 216974, and the U.S. Department of Energy, by Argonne National Laboratory under Contract No. DE-AC02-06CH11357, by Northwestern University under Contract No. DE-FG02-98ER41086, and Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. NR 37 TC 16 Z9 16 U1 1 U2 14 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 J9 PHYS REV LETT JI Phys. Rev. Lett. PD MAR 1 PY 2013 VL 110 IS 9 AR 092502 DI 10.1103/PhysRevLett.110.092502 PG 5 WC Physics, Multidisciplinary SC Physics GA 120QJ UT WOS:000317186000002 PM 23496705 ER PT J AU Donovan, DC Boris, DR Kulcinski, GL Santarius, JF Piefer, GR AF Donovan, D. C. Boris, D. R. Kulcinski, G. L. Santarius, J. F. Piefer, G. R. TI Measuring time of flight of fusion products in an inertial electrostatic confinement fusion device for spatial profiling of fusion reactions SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID NEUTRON SOURCE; IEC AB A new diagnostic has been developed that uses the time of flight (TOF) of the products from a nuclear fusion reaction to determine the location where the fusion reaction occurred. The TOF diagnostic uses charged particle detectors on opposing sides of the inertial electrostatic confinement (IEC) device that are coupled to high resolution timing electronics to measure the spatial profile of fusion reactions occurring between the two charged particle detectors. This diagnostic was constructed and tested by the University of Wisconsin-Madison Inertial Electrostatic Confinement Fusion Group in the IEC device, HOMER, which accelerates deuterium ions to fusion relevant energies in a high voltage (similar to 100 kV), spherically symmetric, electrostatic potential well [J. F. Santarius, G. L. Kulcinski, R. P. Ashley, D. R. Boris, B. B. Cipiti, S. K. Murali, G. R. Piefer, R. F. Radel, T. E. Radel, and A. L. Wehmeyer, Fusion Sci. Technol. 47, 1238 (2005)]. The TOF diagnostic detects the products of D(d,p)T reactions and determines where along a chord through the device the fusion event occurred. The diagnostic is also capable of using charged particle spectroscopy to determine the Doppler shift imparted to the fusion products by the center of mass energy of the fusion reactants. The TOF diagnostic is thus able to collect spatial profiles of the fusion reaction density along a chord through the device, coupled with the center of mass energy of the reactions occurring at each location. This provides levels of diagnostic detail never before achieved on an IEC device. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4793771] C1 [Donovan, D. C.] Sandia Natl Labs, Livermore, CA 94550 USA. [Boris, D. R.] USN, Res Lab, Washington, DC 20375 USA. [Kulcinski, G. L.; Santarius, J. F.] Univ Wisconsin, Fus Technol Inst, Madison, WI 53706 USA. [Piefer, G. R.] Phoenix Nucl Labs, Madison, WI 53713 USA. RP Donovan, DC (reprint author), Sandia Natl Labs, 7011 East Ave, Livermore, CA 94550 USA. NR 16 TC 2 Z9 2 U1 0 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD MAR PY 2013 VL 84 IS 3 AR 033501 DI 10.1063/1.4793771 PG 7 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA 117PS UT WOS:000316966200015 PM 23556815 ER PT J AU Goodwin, PM Marshall, BR Stevens, GD Dattelbaum, DM AF Goodwin, Peter M. Marshall, Bruce R. Stevens, Gerald D. Dattelbaum, Dana M. TI Non-invasive timing of gas gun-launched projectiles using external surface-mounted optical fiber-Bragg grating strain gauges SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID SENSORS AB Non-invasive detection methods for tracking gun-launched projectiles are important not only for assessment of gun performance but are also essential for timing a variety of diagnostics, for example, to investigate plate-impact events for shock compression experiments. Measurement of the time of passage of a projectile moving inside of the gun barrel can be achieved by detection of the transient hoop strain induced in the barrel of a light-gas gun by the passage of the projectile using external, barrel surface-mounted optical fiber-Bragg grating strain gauges. Optical fiber-Bragg gratings have been implemented and their response characterized on single-stage and two-stage light gas guns routinely used for dynamic experimentation at Los Alamos National Laboratory. Two approaches, using either broadband or narrowband illumination, were used to monitor changes in the Bragg wavelength of the fiber-Bragg gratings. The second approach, using narrowband laser illumination, offered the highest sensitivity. The feasibility of using these techniques to generate early, pre-event signals useful for triggering high-latency diagnostics was demonstrated. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4793489] C1 [Goodwin, Peter M.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol MPA CINT, Los Alamos, NM 87544 USA. [Marshall, Bruce R.; Stevens, Gerald D.] Natl Secur Technol LLC, Special Technol Lab, Santa Barbara, CA 93111 USA. [Dattelbaum, Dana M.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Goodwin, PM (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol MPA CINT, MS K771, Los Alamos, NM 87544 USA. FU LANL Laboratory Directed Research and Development Project [2011012DR]; DOE/NNSA Campaign funds at LANL; NSTec FX Los Alamos National Laboratory is operated by LANS LLC for DOE and NNSA. Funding for this work was provided by LANL Laboratory Directed Research and Development Project 2011012DR, and DOE/NNSA Campaign 2 funds at LANL and NSTec. We gratefully acknowledge the Chamber 9 gas gun team and Kyle Ramos for help with the experiments, and Rick Gustavsen for the gun code calculations used to guide the placement of hoop strain sensors on the launch tube of the two-stage gun. LA-UR-12-25673, approved for public release, distribution is unlimited. NR 16 TC 2 Z9 2 U1 1 U2 11 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD MAR PY 2013 VL 84 IS 3 AR 035002 DI 10.1063/1.4793489 PG 6 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA 117PS UT WOS:000316966200041 PM 23556841 ER PT J AU Hijazi, H Meyer, FW AF Hijazi, H. Meyer, F. W. TI A large-acceptance beam-deceleration module for retrofitting into ion-source beam lines SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID IMPLANTATION AB We describe a large-acceptance deceleration module capable of decelerating large-emittance full-intensity ion beams typical of ECR ion sources to very low energies with high efficiency. The deceleration module is designed to permit convenient retrofitting into an existing beam line to replace, e.g., the first Faraday cup after magnetic analysis of the beam extracted from the ion source. For starting energies of 10 keV, and incident ion currents as large as 300 mu A, deceleration efficiencies have been measured to be greater than 80% for final energies as low as 70 eV. The decelerated beam intensity can be monitored either by insertion of a beam catcher floating at the final deceleration voltage or from the current to the exit grid itself, with suitable correction applied for the grid transparency factor. The behavior of the deceleration optics was modeled using SIMION, incorporating the effects of intra-beam space charge repulsion. We describe a recent application of this deceleration module to study near-surface He bubble and blister formation of a W target heated to 1250 K and irradiated with a 98 eV He ion beam with a flux of similar to 10(16) cm (2) s (1). (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4794740] C1 [Hijazi, H.; Meyer, F. W.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Meyer, FW (reprint author), Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. EM meyerfw@ornl.gov FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL) for the (U.S.) Department of Energy (DOE); Office of Fusion Energy Sciences of the U.S. DOE FX Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC, for the (U.S.) Department of Energy (DOE), and by the Office of Fusion Energy Sciences of the U.S. DOE. We are grateful to H. M. Meyer III for providing the SEM images shown in Figure 8. H. H. was appointed through the ORNL Postdoctoral Research Associates Program administered jointly by Oak Ridge Institute of Science and Education (ORISE), Oak Ridge Associated Universities (ORAU), and Oak Ridge National Laboratory (ORNL). NR 18 TC 8 Z9 8 U1 0 U2 13 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD MAR PY 2013 VL 84 IS 3 AR 033305 DI 10.1063/1.4794740 PG 7 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA 117PS UT WOS:000316966200013 PM 23556813 ER PT J AU Kim, J Lauer, K Yan, H Chu, YS Nazaretski, E AF Kim, Jungdae Lauer, K. Yan, H. Chu, Y. S. Nazaretski, E. TI Compact prototype apparatus for reducing the circle of confusion down to 40 nm for x-ray nanotomography SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID MAGNETIC-RESONANCE; FIBEROPTIC INTERFEROMETER; FORCE MICROSCOPE AB We have constructed a compact prototype apparatus for active correction of circle of confusion during rotational motion. Our system combines fiber optic interferometry as a sensing element, the reference cylinder along with the nanopositioning system, and a robust correction algorithm. We demonstrate dynamic correction of run-out errors down to 40 nm; the resolution is limited by ambient environment and accuracy of correcting nanopositioners. Our approach provides a compact solution for in-vacuum scanning nanotomography x-ray experiments with a potential to reach sub-nm level of correction. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4798546] C1 [Kim, Jungdae; Lauer, K.; Yan, H.; Chu, Y. S.; Nazaretski, E.] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. [Kim, Jungdae] Univ Ulsan, Dept Phys, Ulsan 680749, South Korea. RP Kim, J (reprint author), Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. RI Yan, Hanfei/F-7993-2011 OI Yan, Hanfei/0000-0001-6824-0367 FU (U.S.) Department of Energy (DOE) [DE-AC02-98CH10886] FX We acknowledge Dr. N. Bouet (BNL) for measuring the surface topography of a metrology cylinder using stitching interferometer; Mr. D. Kuhne (BNL) for machining of all mechanical parts; Mr. B. Mullany (BNL) for preparing the 3D image of experimental setup. Work at Brookhaven was supported by the (U.S.) Department of Energy (DOE) under Contract No. DE-AC02-98CH10886. NR 15 TC 16 Z9 16 U1 0 U2 10 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD MAR PY 2013 VL 84 IS 3 AR 035006 DI 10.1063/1.4798546 PG 4 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA 117PS UT WOS:000316966200045 PM 23556845 ER PT J AU Nazaretski, E Kim, J Yan, H Lauer, K Eom, D Shu, D Maser, J Pesic, Z Wagner, U Rau, C Chu, YS AF Nazaretski, E. Kim, Jungdae Yan, H. Lauer, K. Eom, D. Shu, D. Maser, J. Pesic, Z. Wagner, U. Rau, C. Chu, Y. S. TI Performance and characterization of the prototype nm-scale spatial resolution scanning multilayer Laue lenses microscope SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID X-RAY NANOPROBE; OPTICS; SYSTEM AB Synchrotron based x-ray microscopy established itself as a prominent tool for noninvasive investigations in many areas of science and technology. Many facilities around the world routinely achieve sub-micrometer resolution with a few instruments capable of imaging with the spatial resolution better than 100 nm. With an ongoing effort to push the 2D/3D resolution down to 10 nm in the hard x-ray regime both fabrication of the nano-focusing optics and stability of a microscope become extremely challenging. In this work we present our approach to overcome technical challenges on the path towards high spatial resolution hard x-ray microscopy and demonstrate the performance of a scanning fluorescence microscope equipped with the multilayer Laue lenses focusing optics. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4774387] C1 [Nazaretski, E.; Kim, Jungdae; Yan, H.; Lauer, K.; Eom, D.; Chu, Y. S.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Shu, D.; Maser, J.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Pesic, Z.; Wagner, U.; Rau, C.] Diamond Light Source Ltd, Didcot OX11 0DE, Oxon, England. RP Nazaretski, E (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. RI Maser, Jorg/K-6817-2013; Yan, Hanfei/F-7993-2011 OI Yan, Hanfei/0000-0001-6824-0367 FU US Department of Energy [DE-AC02-98CH10886]; U.S. Department of Energy, Office of Science [DE-AC02-06CH11357] FX We acknowledge B. Mullany (BNL) for help with 3D modeling of the microscope and D. Kuhne (BNL) for machining/assembling of mechanical parts. Work at Brookhaven was supported by the US Department of Energy under Contract No. DE-AC02-98CH10886. Work at Argonne was supported by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-06CH11357. We acknowledge Diamond Light Source Ltd for providing beam time at I13L. NR 32 TC 12 Z9 12 U1 2 U2 33 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD MAR PY 2013 VL 84 IS 3 AR 033701 DI 10.1063/1.4774387 PG 7 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA 117PS UT WOS:000316966200021 PM 23556821 ER PT J AU Pikin, A Beebe, EN Raparia, D AF Pikin, A. Beebe, E. N. Raparia, D. TI Simulation and optimization of a 10 A electron gun with electrostatic compression for the electron beam ion source SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID TRAP; EBIS AB Increasing the current density of the electron beam in the ion trap of the Electron Beam Ion Source (EBIS) in BNL's Relativistic Heavy Ion Collider facility would confer several essential benefits. They include increasing the ions' charge states, and therefore, the ions' energy out of the Booster for NASA applications, reducing the influx of residual ions in the ion trap, lowering the average power load on the electron collector, and possibly also reducing the emittance of the extracted ion beam. Here, we discuss our findings from a computer simulation of an electron gun with electrostatic compression for electron current up to 10 A that can deliver a high-current-density electron beam for EBIS. The magnetic field in the cathode-anode gap is formed with a magnetic shield surrounding the gun electrodes and the residual magnetic field on the cathode is (5 divided by 6) Gs. It was demonstrated that for optimized gun geometry within the electron beam current range of (0.5 divided by 10) A the amplitude of radial beam oscillations can be maintained close to 4% of the beam radius by adjusting the injection magnetic field generated by a separate magnetic coil. Simulating the performance of the gun by varying geometrical parameters indicated that the original gun model is close to optimum and the requirements to the precision of positioning the gun elements can be easily met with conventional technology. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4793773] C1 [Pikin, A.; Beebe, E. N.; Raparia, D.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Pikin, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM pikin@bnl.gov FU (U.S.) Department of Energy; National Aeronautics and Space Administration FX This work was supported under the auspices of the (U.S.) Department of Energy and the National Aeronautics and Space Administration. NR 17 TC 7 Z9 7 U1 1 U2 14 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0034-6748 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD MAR PY 2013 VL 84 IS 3 AR 033303 DI 10.1063/1.4793773 PG 5 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA 117PS UT WOS:000316966200011 PM 23556811 ER PT J AU de Graaff, MA Six, J Jastrow, JD Schadt, CW Wullschleger, SD AF de Graaff, Marie-Anne Six, Johan Jastrow, Julie D. Schadt, Christopher W. Wullschleger, Stan D. TI Variation in root architecture among switchgrass cultivars impacts root decomposition rates SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Switchgrass; Intraspecific variation; Root diameter size class; Decomposition; Priming; Carbon-13 ID SOIL CARBON SEQUESTRATION; FINE ROOTS; LITTER QUALITY; FORESTED ECOSYSTEMS; SPECIES-DIVERSITY; HARDWOOD FOREST; ORGANIC-MATTER; RIBOSOMAL-RNA; ELEVATED CO2; DYNAMICS AB Roots regulate soil carbon (C) input, but fine root decomposition rates and root impacts on soil organic C turnover (SOC) are uncertain. This uncertainty is, partly, caused by the heterogeneity of root systems, which vary in diameter distributions and tissue chemistry. Here, we evaluated how root diameter distributions affect root and SOC decomposition. Roots from eight Panicum virgatum (switchgrass) cultivars were analyzed for root diameter size-class distribution and C:N ratio. Roots from each cultivar were mixed with C-3 soil according to five root diameter treatments: (1) 0-0.5 mm, (2) 0.5-1 mm, (3) 1-2.5 mm, (4) a 1:1:1 mixture of roots from each diameter size class, and (5) a mixture combining diameter classes in proportions representing measured size distributions for each cultivar. All treatments were incubated for 90 days under laboratory conditions. Respired CO2 was measured throughout and the microbial community structure was measured at termination of the experiment. Carbon-13 isotope techniques were used to partition respiration into root-derived C versus native SOC-derived C. Results indicated: (1) specific root length differed among the cultivars, (2) root decomposition rates within the three size classes varied by cultivar, but were not correlated with cultivar differences in root C:N ratios, (3) root diameter size class affected root and SOC decomposition, and (4) mixing roots of different diameters did not lead to synergistic increases in decomposition. We conclude that intraspecific variation in root architecture is significant and that fine root diameter size class distribution is an important trait for shaping decomposition processes. (C) 2012 Elsevier Ltd. All rights reserved. C1 [de Graaff, Marie-Anne] Boise State Univ, Dept Biol Sci, Boise, ID 83725 USA. [Six, Johan] Univ Calif Davis, Dept Plant Sci, Davis, CA 95616 USA. [Jastrow, Julie D.] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA. [Schadt, Christopher W.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Wullschleger, Stan D.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. RP de Graaff, MA (reprint author), Boise State Univ, Dept Biol Sci, 1910 Univ Dr, Boise, ID 83725 USA. EM marie-annedegraaff@boisestate.edu RI Schadt, Christopher/B-7143-2008; Wullschleger, Stan/B-8297-2012 OI Schadt, Christopher/0000-0001-8759-2448; Wullschleger, Stan/0000-0002-9869-0446 FU U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research; Oak Ridge National Laboratory FX We thank Jana Phillips, Courtney Brice and Marilyn Kerley for assisting with respiration measurements and microbial analyses. Thanks to Deanne Brice for collecting soil and performing root chemical analyses, and thanks to Timothy Vugteveen for collecting the root samples. Research was sponsored by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, and conducted in collaboration with Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC, for the U.S. Department of Energy, and with Argonne National Laboratory, which is managed for the U.S. Department of Energy by Chicago Argonne, LLC, and by the National Science Foundation EPSCoR Program. NR 59 TC 17 Z9 17 U1 8 U2 139 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD MAR PY 2013 VL 58 BP 198 EP 206 DI 10.1016/j.soilbio.2012.11.015 PG 9 WC Soil Science SC Agriculture GA 120GH UT WOS:000317158300025 ER PT J AU Luther, JM Pietryga, JM AF Luther, Joseph M. Pietryga, Jeffrey M. TI Stoichiometry Control in Quantum Dots: A Viable Analog to Impurity Doping of Bulk Materials SO ACS NANO LA English DT Editorial Material ID NANOCRYSTAL SOLIDS; EXTINCTION COEFFICIENT; COLLOIDAL NANOCRYSTALS; SURFACE STOICHIOMETRY; CHARGE-TRANSPORT; PBSE; CDSE; CHEMISTRY; FILMS; SE AB A growing body of research indicates that the stoichiometry of compound semiconductor quantum dots (QDs) may offer control over the materials' optoelectronic properties in ways that could be Invaluable in electronic devices. Quantum dots have been characterized as having a stoichiometric bulk-like core with a highly reconstructed surface of a more flexible composition, consisting essentially of ligated, weakly bound ions. As such, many efforts toward stoichiometry-based control over material properties have focused on ligand manipulation. In this issue of ACS Nano, Murray and Kagan's groups instead demonstrate control of the conductive properties of QD arrays by altering the stoichiometry via atomic infusion using a thermal evaporation technique. In this work, PbSe and PbS QD films are made to show controlled n- or p-type behavior, which is key to developing optimized QD-based electronic. In this Perspective, we discuss recent developments and the future outlook in using stoichiometry as a tool to further manipulate QD material properties In this context. C1 [Luther, Joseph M.] Natl Renewable Energy Lab, Ctr Adv Solar Photophys, Golden, CO 80401 USA. [Pietryga, Jeffrey M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Luther, JM (reprint author), Natl Renewable Energy Lab, Ctr Adv Solar Photophys, Golden, CO 80401 USA. EM joey.luther@nrel.gov; pietryga@lanl.gov NR 34 TC 43 Z9 43 U1 3 U2 85 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 J9 ACS NANO JI ACS Nano PD MAR PY 2013 VL 7 IS 3 BP 1845 EP 1849 DI 10.1021/nn401100n PG 5 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 115YB UT WOS:000316846700004 PM 23527749 ER PT J AU Alivisatos, AP Andrews, AM Boyden, ES Chun, M Church, GM Deisseroth, K Donoghue, JP Fraser, SE Lippincott-Schwartz, J Looger, LL Masmanidis, S McEuen, PL Nurmikko, AV Park, H Peterka, DS Reid, C Roukes, ML Scherer, A Schnitzer, M Sejnowski, TJ Shepard, KL Tsao, D Turrigiano, G Weiss, PS Xu, C Yuste, R Zhuang, XW AF Alivisatos, A. Paul Andrews, Anne M. Boyden, Edward S. Chun, Miyoung Church, George M. Deisseroth, Karl Donoghue, John P. Fraser, Scott E. Lippincott-Schwartz, Jennifer Looger, Loren L. Masmanidis, Sotiris McEuen, Paul L. Nurmikko, Arto V. Park, Hongkun Peterka, Darcy S. Reid, Clay Roukes, Michael L. Scherer, Axel Schnitzer, Mark Sejnowski, Terrence J. Shepard, Kenneth L. Tsao, Doris Turrigiano, Gina Weiss, Paul S. Xu, Chris Yuste, Rafael Zhuang, Xiaowei TI Nanotools for Neuroscience and Brain Activity Mapping SO ACS NANO LA English DT Article ID SELF-ASSEMBLED MONOLAYERS; REDUCED SEROTONIN TRANSPORTER; VENTRAL TEGMENTAL AREA; IMAGING-DEPTH LIMIT; IN-VIVO; NEURAL CIRCUITS; MICROELECTRODE ARRAYS; ACTION-POTENTIALS; ELECTRODE ARRAYS; TEMPORAL RESOLUTION AB Neuroscience is at a crossroads. Great effort is being invested into deciphering specific neural interactions and circuits. At the same time, there exist few general theories or principles that explain brain function. We attribute this disparity, in part, to limitations In current methodologies. Traditional neurophysiological approaches record the activities of one neuron or a few neurons at a time. Neurochemical approaches focus on single neurotransmitters. Yet, there Is an increasing realization that neural circuits operate at emergent levels, where the interactions between hundreds or thousands of neurons, utilizing multiple chemical transmitters, generate functional states. Brains function at the nanoscale, so tools to study brains must ultimately operate at this scale, as well. Nanoscience and nanotechnology are poised to provide a rich toolkit of novel methods to explore brain function by enabling simultaneous measurement and manipulation of activity of thousands or even millions of neurons. We and others refer to this goal as the Brain Activity Mapping Project. In this Nano Focus, we discuss how recent developments in nanoscale analysis tools and In the design and synthesis of nanomaterials have generated optical, electrical, and chemical methods that can readily be adapted for use in neuroscience. These approaches represent exciting areas of technical development and research. Moreover, unique opportunities exist for nanoscientists, nanotechnologists, and other physical scientists and engineers to contribute to tackling the challenging problems involved in understanding the fundamentals of brain function. C1 [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Andrews, Anne M.; Masmanidis, Sotiris; Weiss, Paul S.] Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA. [Andrews, Anne M.] Univ Calif Los Angeles, Dept Psychiat, Los Angeles, CA 90095 USA. [Andrews, Anne M.] Univ Calif Los Angeles, Semel Inst Neurosci & Human Behav, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Boyden, Edward S.] MIT, Dept Biol Engn Brain & Cognit Sci, Media Lab, Cambridge, MA 02139 USA. [Boyden, Edward S.] MIT, McGovern Inst, Cambridge, MA 02139 USA. [Chun, Miyoung] Kavli Fdn, Oxnard, CA 93030 USA. [Church, George M.] Harvard Univ, Sch Med, Dept Genet, Boston, MA 02115 USA. [Church, George M.] Harvard Univ, Wyss Inst Biol Inspired Engn, Boston, MA 02115 USA. [Church, George M.] Harvard Univ, Biophys Program, Boston, MA 02115 USA. [Deisseroth, Karl; Schnitzer, Mark] Stanford Univ, Howard Hughes Med Inst, Stanford, CA 94305 USA. [Deisseroth, Karl] Stanford Univ, Dept Bioengn, Stanford, CA 94305 USA. [Deisseroth, Karl] Stanford Univ, Dept Psychiat, Stanford, CA 94305 USA. [Donoghue, John P.] Brown Univ, Dept Comp Sci, Div Engn, Dept Neurosci, Providence, RI 02912 USA. [Fraser, Scott E.; Park, Hongkun] Univ So Calif, Dept Biol Sci, Los Angeles, CA 90089 USA. [Fraser, Scott E.; Park, Hongkun] Univ So Calif, Dept Biomed Engn, Los Angeles, CA 90089 USA. [Fraser, Scott E.; Park, Hongkun] Univ So Calif, Dept Physiol & Biophys, Los Angeles, CA 90089 USA. [Fraser, Scott E.; Park, Hongkun] Univ So Calif, Dept Stem Cell Biol & Regenerat Med, Los Angeles, CA 90089 USA. [Fraser, Scott E.; Park, Hongkun] Univ So Calif, Dept Pediat Radiol & Ophthalmol, Los Angeles, CA 90089 USA. [Lippincott-Schwartz, Jennifer; Peterka, Darcy S.; Yuste, Rafael] Eunice Kennedy Shriver Natl Inst Child Hlth & Hum, Cell Biol & Metab Program, NIH, Bethesda, MD 20892 USA. [Looger, Loren L.] Howard Hughes Med Inst, Ashburn, VA 20147 USA. [Masmanidis, Sotiris] Univ Calif Los Angeles, Dept Neurobiol, Los Angeles, CA 90095 USA. [McEuen, Paul L.] Cornell Univ, Dept Phys, Lab Atom & Solid State Phys, Ithaca, NY 14853 USA. [McEuen, Paul L.] Cornell Univ, Kavli Inst Cornell Nanoscale Sci, Ithaca, NY 14853 USA. [Nurmikko, Arto V.] Brown Univ, Dept Phys, Providence, RI 02912 USA. [Nurmikko, Arto V.] Brown Univ, Div Engn, Providence, RI 02912 USA. [Fraser, Scott E.; Park, Hongkun] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Fraser, Scott E.; Park, Hongkun] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. [Lippincott-Schwartz, Jennifer; Peterka, Darcy S.; Yuste, Rafael] Columbia Univ, Howard Hughes Med Inst, New York, NY 10027 USA. [Lippincott-Schwartz, Jennifer; Peterka, Darcy S.; Yuste, Rafael] Columbia Univ, Dept Biol Sci, New York, NY 10027 USA. [Reid, Clay] Allen Inst Brain Sci, Seattle, WA 98103 USA. [Roukes, Michael L.; Scherer, Axel] CALTECH, Kavli Nanosci Inst, Pasadena, CA 91125 USA. [Roukes, Michael L.; Scherer, Axel] CALTECH, Dept Phys, Pasadena, CA 91125 USA. [Roukes, Michael L.; Scherer, Axel] CALTECH, Dept Appl Phys, Pasadena, CA 91125 USA. [Roukes, Michael L.] CALTECH, Dept Bioengn, Pasadena, CA 91125 USA. [Scherer, Axel] CALTECH, Dept Elect Engn, Pasadena, CA 91125 USA. [Schnitzer, Mark] Stanford Univ, James H Clark Ctr, Dept Appl Phys, Stanford, CA 94305 USA. [Schnitzer, Mark] Stanford Univ, James H Clark Ctr, Dept Biol, Stanford, CA 94305 USA. [Sejnowski, Terrence J.] Salk Inst Biol Studies, Howard Hughes Med Inst, Computat Neurobiol Lab, La Jolla, CA 92037 USA. [Sejnowski, Terrence J.] Univ Calif San Diego, Div Biol Sci, La Jolla, CA 92093 USA. [Shepard, Kenneth L.] Columbia Univ, Dept Elect Engn, New York, NY 10027 USA. [Tsao, Doris] CALTECH, Div Biol, Pasadena, CA 91125 USA. [Turrigiano, Gina] Brandeis Univ, Dept Biol, Waltham, MA 02254 USA. [Turrigiano, Gina] Brandeis Univ, Ctr Complex Syst, Waltham, MA 02254 USA. [Weiss, Paul S.] Univ Calif Los Angeles, Dept Mat Sci & Engn, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Xu, Chris] Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USA. [Yuste, Rafael] Columbia Univ, Kavli Inst Brain Sci, New York, NY 10027 USA. [Zhuang, Xiaowei] Harvard Univ, Howard Hughes Med Inst, Dept Chem, Cambridge, MA 02138 USA. [Zhuang, Xiaowei] Harvard Univ, Howard Hughes Med Inst, Dept Biol Chem, Cambridge, MA 02138 USA. [Zhuang, Xiaowei] Harvard Univ, Howard Hughes Med Inst, Dept Phys, Cambridge, MA 02138 USA. RP Masmanidis, S (reprint author), Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA. EM smasmanidis@ucla.edu; etcher@caltech.edu; psw@cnsl.ucla.edu; rmy5@columbia.edu RI Andrews, Anne/B-4442-2011; Weiss, Paul/A-2575-2011; Alivisatos , Paul /N-8863-2015 OI Andrews, Anne/0000-0002-1961-4833; Weiss, Paul/0000-0001-5527-6248; Alivisatos , Paul /0000-0001-6895-9048 FU Kavli Foundation FX We gratefully acknowledge the Kavli Foundation for support and encouragement of this initiative and the discussions that led up to it. The authors acknowledge helpful discussions with Prof. Adam Cohen, Dr. Tim Harris, Prof. John Rogers, and Dr. Alan Rudolph, as well as many of our colleagues. We thank Ms. Holly Bunje for help in preparing the manuscript. NR 179 TC 121 Z9 122 U1 13 U2 308 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD MAR PY 2013 VL 7 IS 3 BP 1850 EP 1866 DI 10.1021/nn4012847 PG 17 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 115YB UT WOS:000316846700005 PM 23514423 ER PT J AU Kim, E Ahn, H Park, S Lee, H Lee, M Lee, S Kim, T Kwak, EA Lee, JH Lei, X Huh, J Bang, J Lee, B Ryu, DY AF Kim, Eunhye Ahn, Hyungju Park, Sungmin Lee, Hoyeon Lee, Moongyu Lee, Sumi Kim, Taewoo Kwak, Eun-Ae Lee, Jun Han Lei, Xie Huh, June Bang, Joona Lee, Byeongdu Ryu, Du Yeol TI Directed Assembly of High Molecular Weight Block Copolymers: Highly Ordered Line Patterns of Perpendicularly Oriented Lamellae with Large Periods SO ACS NANO LA English DT Article DE high molecular weight; block copolymer; perpendicularly oriented lamellae; exceeding 100 nm; solvent-vapor annealing ID THIN-FILMS; MICRODOMAIN ORIENTATION; SOLVENT; LITHOGRAPHY; ARRAYS; NANOSTRUCTURES; GRAPHOEPITAXY; FABRICATION; MORPHOLOGY; TEMPLATES AB The directed assembly of block copolymer nanostructures with large periods exceeding 100 nm remains challenging because the translational ordering of long-chained block copolymer Is hindered by its very low chain mobility. Using a solvent-vapor annealing process with a neutral solvent, which was sequentially combined with a thermal annealing process, we demonstrate the rapid evolution of a perpendicularly oriented lamellar morphology In high molecular weight block copolymer films on neutral substrate. The synergy with the topographically patterned substrate facilitated unidirectionally structural development of ultrahigh molecular weight block copolymer thin films even for the structures with a large period of 200 nm-leading to perfectly guided, parallel, and highly ordered line-arrays of perpendicularly oriented lamellae in the trenched confinement. This breakthrough strategy, which is applicable to nanolithographic pattern transfer to target substrates, can be a simple and efficient route to satisfy the demand for block copolymer assemblies with larger feature sizes on hundreds of nanometers scale. C1 [Kim, Eunhye; Ahn, Hyungju; Park, Sungmin; Lee, Hoyeon; Ryu, Du Yeol] Yonsei Univ, Dept Chem & Biomol Engn, Seoul 120749, South Korea. [Lee, Moongyu; Lee, Sumi; Kim, Taewoo; Kwak, Eun-Ae; Lee, Jun Han; Lei, Xie] Samsung Display Co, LCD Business, LCD R&D Ctr, Nongseo Dong 446711, Yongin, South Korea. [Huh, June] Yonsei Univ, Dept Mat Sci & Engn, Seoul 120749, South Korea. [Bang, Joona] Korea Univ, Dept Chem & Biol Engn, Seoul 136701, South Korea. [Lee, Byeongdu] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Ryu, DY (reprint author), Yonsei Univ, Dept Chem & Biomol Engn, 50 Yonsei Ro, Seoul 120749, South Korea. EM dyryu@yonsei.ac.kr RI Huh, June/E-9644-2013; Bang, Joona/F-6589-2013; Ryu, Du Yeol/G-8278-2012; OI Lee, Byeongdu/0000-0003-2514-8805 FU Samsung Electronics; National Nanofab Center (NNFC), Korea; Nuclear RD Programs; APCPI ERC [R11-2007-050-00000]; Converging Research Center [2010K001430]; Ministry of Education, Science & Technology (MEST), Korea FX This work was supported by Samsung Electronics with a partial aid of National Nanofab Center (NNFC), Korea. We also acknowledge support from the Nuclear R&D Programs, APCPI ERC (R11-2007-050-00000), and Converging Research Center (2010K001430) funded by the Ministry of Education, Science & Technology (MEST), Korea. NR 54 TC 48 Z9 50 U1 9 U2 91 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 J9 ACS NANO JI ACS Nano PD MAR PY 2013 VL 7 IS 3 BP 1952 EP 1960 DI 10.1021/nn3051264 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 115YB UT WOS:000316846700012 PM 23441640 ER PT J AU Germack, DS Checco, A Ocko, BM AF Germack, David S. Checco, Antonio Ocko, Benjamin M. TI Directed Assembly of P3HT:PCBM Blend Films Using A Chemical Template with Sub-300 nm Features SO ACS NANO LA English DT Article DE templated self-assembly; current-sensing AFM; nanolithography; bulk heterojunction; nanocomposites ID POLYMER/FULLERENE SOLAR-CELLS; POLYMER-FULLERENE BLENDS; ATOMIC-FORCE MICROSCOPY; THIN LIQUID-FILMS; PHASE-SEPARATION; ORGANIC PHOTOVOLTAICS; PEN NANOLITHOGRAPHY; CONJUGATED POLYMER; OPTICAL-PROPERTIES; BLOCK-COPOLYMERS AB Surface energy has been demonstrated as a means to direct Interfacial-layer composition in polymer:fullerene blends utilized as active layers in organic photovoltaic devices. Combined with recent materials advances In the preparation of nanoscale chemical patterns, surface energy control of nanophase separation presents an opportunity to employ patterned surface energy templates to control the 3D blend morphology of polymer:fullerene blends. This report details the directed assembly of poly(3-hexylthiophene):phenyl-C-61-butyric acid methyl ester (P3HT:PCBM) blends atop linear grating patterns with domains of alternating high and low surface energy of 50 to 600 nm in width prepared by nanoscale oxidative lithography of alkyl-terminated self-assembled monolayers on SiO2 and SiH surfaces. Tapping-, contact-, and current-sensing AFM studies demonstrated that chemical patterns were effective at directing the 30 morphology of P3HT:PCBM blends at dimensions of >200 nm. As the dimensionality of domains approached 100 nm, the chemical patterns were no longer able to direct phase segregation, evidence that a directed spinodal decomposition mechanism was responsible for the observed morphology. Surprisingly, the low surface energy component (P3HT) was found to be atop the high surface energy domains of the template, In conflict with current understanding of the role of surface energy directed assembly In polymer blends. These results suggest that the directed spinodal decomposition mechanism applies to conjugated polymer:fullerene blends, but that additional parameters unique to these types of systems will require refinement of the theory to adequately describe and predict the behavior of these scientifically and Industrially Interesting materials. C1 [Germack, David S.; Checco, Antonio; Ocko, Benjamin M.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Germack, DS (reprint author), CESI Chem, The Woodlands, TX 77381 USA. EM dsgermack@gmail.com; checco@bnl.gov FU U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-98CH10886]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-98CH10886. Part of the research 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 Sciences, under Contract No. DE-AC02-98CH10886. The authors also wish to thank B. Hammadani and C. K. Chan for helpful discussions regarding interpretation of the current-sensing AFM data. NR 57 TC 2 Z9 2 U1 3 U2 96 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD MAR PY 2013 VL 7 IS 3 BP 1990 EP 1999 DI 10.1021/nn303765t PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 115YB UT WOS:000316846700015 PM 23294517 ER PT J AU Spoerke, ED Boal, AK Bachand, GD Bunker, BC AF Spoerke, Erik D. Boal, Andrew K. Bachand, George D. Bunker, Bruce C. TI Templated Nanocrystal Assembly on Biodynamic Artificial Microtubule Asters SO ACS NANO LA English DT Article DE microtubule; microtubule-associated proteins; dynamic assembly; aster; microtubule organizing center; nanocrystals; quantum dot ID TAU-PROTEIN; IN-VITRO; MAP2; TUBULIN; BRAIN; DEPOLYMERIZATION; ORGANIZATION; CENTROSOME; RINGS AB Microtubules (MTs) and the MT-associated proteins (MAPs) are critical cooperative agents Involved In complex nanoassembly processes In biological systems. These biological materials and processes serve as important Inspiration in developing new strategies for the assembly of synthetic nanomaterials In emerging tewhologies. Here, we explore a dynamic biofabrication process, modeled after the form and function of natural aster-like MT assemblies such as centrosomes. Specifically, we exploit the cooperative assembly of MTs and MAPs to form artificial microtubule asters and demonstrate that (1) these three-dimensional biomimetic microtubule asters can be controllably, reversibly assembled and (2) they serve as unique, dynamic biotemplates for the organization of secondary nanomaterials. We describe the MAP-mediated assembly and growth of functionalized MTs onto synthetic particles, the dynamic character of the assembled asters, and the application of these structures as templates for three-dimensional nanocrystal organization across multiple length scales. This biomediated nanomaterials assembly strategy illuminates a promising new pathway toward next-generation nanocomposite development C1 [Spoerke, Erik D.; Boal, Andrew K.; Bachand, George D.; Bunker, Bruce C.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Bachand, George D.; Bunker, Bruce C.] Ctr Integrated Nanotechnol, Albuquerque, NM USA. RP Spoerke, ED (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM edspoer@sandia.gov OI Bachand, George/0000-0002-3169-9980 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. 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 30 TC 8 Z9 8 U1 0 U2 41 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 J9 ACS NANO JI ACS Nano PD MAR PY 2013 VL 7 IS 3 BP 2012 EP 2019 DI 10.1021/nn303998k PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 115YB UT WOS:000316846700017 PM 23363365 ER PT J AU Gerber, T Knudsen, J Feibelman, PJ Granas, E Stratmann, P Schulte, K Andersen, JN Michely, T AF Gerber, Timm Knudsen, Jan Feibelman, Peter J. Granas, Elin Stratmann, Patrick Schulte, Karina Andersen, Jesper N. Michely, Thomas TI CO-Induced Smoluchowski Ripening of Pt Cluster Arrays on the Graphene/Ir(111) Moire SO ACS NANO LA English DT Article DE graphene; cluster; Smoluchowski ripening; sintering; carbon monoxide; diffusion; adsorption ID INDUCED STRUCTURAL-CHANGES; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; SELECTIVE IN-SITU; CARBON-MONOXIDE; BASIS-SET; ADSORPTION; SURFACES; NANOPARTICLES; DIFFUSION AB Regular Pt cluster arrays grown on the moire template formed by graphene on Ir(111) were tested for their stability with respect to CO gas exposure. Cluster stability and adsorption-Induced processes were analyzed as a function of cluster size, with In situ scanning tunneling microscopy and X-ray photoelectron spectroscopy. Small clusters containing fewer than 10 atoms were unstable upon CO adsorption. They sintered through Smoluchowski ripening-cluster diffusion and coalescence rather than the frequently reported Ostwald ripening mediated by metal-adsorbate complexes. Larger dusters remained immobile upon CO adsorption but became more three-dimensional. Careful analysis of the experimental data complemented by ab initio density functional theory calculations provides insight Into the origin of the CO-induced Pt cluster ripening and shape transformations. C1 [Gerber, Timm; Stratmann, Patrick; Michely, Thomas] Univ Cologne, Inst Phys 2, D-50937 Cologne, Germany. [Knudsen, Jan; Granas, Elin; Andersen, Jesper N.] Lund Univ, Div Synchrotron Radiat Res, S-22100 Lund, Sweden. [Knudsen, Jan; Schulte, Karina; Andersen, Jesper N.] Lund Univ, MAX Lab 4, S-22100 Lund, Sweden. [Feibelman, Peter J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Gerber, T (reprint author), Univ Cologne, Inst Phys 2, Zulpicher Str 77, D-50937 Cologne, Germany. EM gerber@ph2.unl-koeln.de FU DFG [MI581/17-2]; Swedish Research Council; Danish Council for Independent Research; U.S. DOE Office of Basic Energy Sciences, Division of Materials Science and Engineering; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Funding by DFG through the project MI581/17-2, the Swedish Research Council, and the Danish Council for Independent Research, as well as support by the MAX-IV Laboratory staff is gratefully acknowledged. Work by P.J.F. was supported by the U.S. DOE Office of Basic Energy Sciences, Division of Materials Science and Engineering. Sandia Is operated by the Lockheed Martin Co. for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 55 TC 22 Z9 22 U1 3 U2 96 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 J9 ACS NANO JI ACS Nano PD MAR PY 2013 VL 7 IS 3 BP 2020 EP 2031 DI 10.1021/nn400082w PG 12 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 115YB UT WOS:000316846700018 PM 23379255 ER PT J AU Chao, CC Park, JS Tian, X Shim, JH Gur, TM Prinz, FB AF Chao, Cheng-Chieh Park, Joong Sun Tian, Xu Shim, Joon Hyung Guer, Turgut M. Prinz, Fritz B. TI Enhanced Oxygen Exchange on Surface-Engineered Yttria-Stabilized Zirconia SO ACS NANO LA English DT Article DE atomic layer deposition; oxygen isotope exchange/depth profiling; secondary ion mass spectrometry; solid oxide fuel cells ID ATOMIC LAYER DEPOSITION; ISOTOPIC EXCHANGE; ELECTRICAL-CONDUCTIVITY; GRAIN-BOUNDARIES; SELF-DIFFUSION; SEGREGATION; TRANSPORT; OXIDES; ELECTROLYTES; CONDUCTORS AB Ion conducting oxides are commonly used as electrolytes in electrochemical devices including solid oxide fuel cells and oxygen sensors. A typical issue with these oxide electrolytes is sluggish oxygen surface kinetics at the gas - electrolyte interface. An approach to overcome this sluggish kinetics Is by engineering the oxide surface with a lower oxygen incorporation barrier. In this study, we engineered the surface doping concentration of a common oxide electrolyte, yttria-stabilized zirconia (YSZ), with the help of atomic layer deposition (AID). On optimizing the dopant concentration at the surface of single-crystal YSZ, a 5-fold increase in the oxygen surface exchange coefficient of the electrolyte was observed using isotopic oxygen exchange experiments coupled with secondary ion mass spectrometer measurements. The results demonstrate that electrolyte surface engineering with ALD can have a meaningful Impact on the performance of electrochemical devices. C1 [Chao, Cheng-Chieh; Park, Joong Sun; Prinz, Fritz B.] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA. [Park, Joong Sun] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Tian, Xu] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Shim, Joon Hyung] Korea Univ, Dept Mech Engn, Seoul, South Korea. [Guer, Turgut M.; Prinz, Fritz B.] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. RP Chao, CC (reprint author), Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA. EM ccchao1@stanford.edu; Joongspark@lbl.gov FU Samsung Scholarship; National Research Foundation (NRF) of the Korean Ministry of Education, Science and Technology (MEST) [NRF-2010-0005810]; Center on Nanostructuring for Efficient Energy Conversion (CNEEC) at Stanford University, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001060] FX We are grateful to Dr. Yunbin Guan and Prof. John Eiler of the Geology Department at California Institute of Technology (CalTech) for their assistance with and collaboration on the SIMS work. We would like to acknowledge Dr. Stephen P. Smith from Evans Analytical Group for his help with the Phi 6600 SIMS depth profiling, and Swagelok for providing high-temperature ALD valves. We thank Jihwan An for help with TEM experiments. J.S.P acknowledges financial support from Samsung Scholarship. J.H.S. is grateful to the National Research Foundation (NRF) of the Korean Ministry of Education, Science and Technology (MEST) (Grant No. NRF-2010-0005810) for their financial support. T.M.G. and F.B.P. gratefully acknowledge partial support from the Center on Nanostructuring for Efficient Energy Conversion (CNEEC) at Stanford University, 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-SC0001060. NR 33 TC 24 Z9 24 U1 2 U2 90 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 J9 ACS NANO JI ACS Nano PD MAR PY 2013 VL 7 IS 3 BP 2186 EP 2191 DI 10.1021/nn305122f PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 115YB UT WOS:000316846700034 PM 23397972 ER PT J AU Mistry, KS Larsen, BA Blackburn, JL AF Mistry, Kevin S. Larsen, Brian A. Blackburn, Jeffrey L. TI High-Yield Dispersions of Large-Diameter Semiconducting Single-Walled Carbon Nanotubes with Tunable Narrow Chirality Distributions SO ACS NANO LA English DT Article DE carbon nanotube; photovoltaic; separations; enrichment; semiconducting; SWCNT; FET; field-effect transistor; polymer ID SELECTIVE DISPERSION; TRANSISTORS; SEPARATION; POLYMERS; PHOTOLUMINESCENCE; PHOTOVOLTAICS; PERFORMANCE; COMPOSITES; EXTRACTION; SUSPENSION AB Here, we report a thorough study on the ability of fluorene-based semiconducting polymers to disperse large-diameter (average diameter < d > approximate to 1.3 nm) laser vaporization (LV) single-walled carbon nanotubes (SWCNTs). We demonstrate the ability to select purely semiconducting species using poly[(9,9-dioctylfluorenyl-2,7-diyl)-alt-co-(6,6'-{2,2'-bipyridine})] (PFO-BPy) and poly[(9,9-dihexylfluorenyl-2,7-diyl)-co-(9,10-anthracene))(PFH-A), producing samples with narrow and bright excitonic emission relative to comparable aqueous dispersions. Rapid processing and high yields offer the ability to easily incorporate these semiconducting SWCNTs into commercially scalable applications, as demonstrated by large-area thin films prepared by ultrasonic spraying. By modifying the growth temperature of the LV synthesis, we demonstrate the ability to tune the range of diameters and chiralities within dispersions by exerting synthetic control over the composition of the starting material. This synthetic control allows us to show that PFH-A preferentially disperses near-armchair semiconducting SWCNTs over a large range of diameters (0.8 nm 90% protein purity. The ligand-free proteins and variant complexes containing substrate (xylohexaose) or product (xylotriose) were crystallized in several different space groups and diffracted to high resolutions (from 1.07 to 1.55 angstrom). C1 [Wan, Qun; Kovalevsky, Andrey; Zhang, Qiu; Hamilton-Brehm, Scott; Weiss, Kevin L.; Mustyakimov, Marat; Coates, Leighton; Langan, Paul] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Upton, Rosalynd; Graham, David] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. RP Graham, D (reprint author), Oak Ridge Natl Lab, Biosci Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM grahamde@ornl.gov; coatesl@ornl.gov; langanpa@ornl.gov RI Graham, David/F-8578-2010; Weiss, Kevin/I-4669-2013; Langan, Paul/N-5237-2015; OI Graham, David/0000-0001-8968-7344; Weiss, Kevin/0000-0002-6486-8007; Langan, Paul/0000-0002-0247-3122; Coates, Leighton/0000-0003-2342-049X; Wan, Qun/0000-0002-8309-0341; Kovalevsky, Andrey/0000-0003-4459-9142 FU US Department of Energy's Office of Science [DE-AC02-06CH11357, DE-AC05-00OR22725]; Laboratory Directed Research and Development Program (LDRD) at Oak Ridge National Laboratory; Office of Biological and Environmental Research in the DOE Office of Science FX We thank the staff at the ID19 beamline at the Advanced Photon Source at Argonne National Laboratory for assistance with data collection. Argonne is operated by the University of Chicago Argonne, LLC, for the US Department of Energy's Office of Science under contract No. DE-AC02-06CH11357. This research was supported by the Laboratory Directed Research and Development Program (LDRD) at Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC, for the US Department of Energy's Office of Science under contract No. DE-AC05-00OR22725. This research used facilities provided by Oak Ridge National Laboratory's Center for Structural Molecular Biology (CSMB), which is supported by the Office of Biological and Environmental Research in the DOE Office of Science. NR 22 TC 2 Z9 2 U1 2 U2 18 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1744-3091 J9 ACTA CRYSTALLOGR F JI Acta Crystallogr. F-Struct. Biol. Cryst. Commun. PD MAR PY 2013 VL 69 BP 320 EP 323 DI 10.1107/S1744309113001164 PN 3 PG 4 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA 114MI UT WOS:000316745000022 PM 23519813 ER PT J AU Miner, GL Hansen, NC Inman, D Sherrod, LA Peterson, GA AF Miner, Grace L. Hansen, Neil C. Inman, Daniel Sherrod, Lucretia A. Peterson, G. A. TI Constraints of No-Till Dryland Agroecosystems as Bioenergy Production Systems SO AGRONOMY JOURNAL LA English DT Article ID SOIL ORGANIC-MATTER; GREAT-PLAINS; CORN STOVER; CROPPING INTENSIFICATION; PHYSICAL-PROPERTIES; ECOSYSTEM MODEL; RESIDUE REMOVAL; WATER STORAGE; CARBON; MANAGEMENT AB Soil erosion and loss of soil organic C (SOC) may limit the sustainable harvest of crop residues for biofuels from dryland systems in the semiarid Great Plains. The objective of this study was to evaluate the capabilities and constraints of harvesting residues from dryland systems. The study used observations from a long-term experiment in Colorado to examine biomass production from wheat (Triticum aestivum L.), corn (Zea mays L.), and grain sorghum [Sorghum bicolor (L.) Moench] at three no-till sites in a winter wheat-corn-fallow (WCF) or winter wheat-sorghum-fallow cropping system. Modeling evaluated the impact of residue removal on erosion rates and SOC dynamics. The Revised Universal Soil Loss Equation and the Wind Erosion Equation were used to simulate erosion, and the DAYCENT model was used to estimate changes in SOC with residue removal. Biomass yield for WCF averaged 3.8 Mg ha(-1), divided into stover and grain yields of 2.2 and 1.6 Mg ha(-1). Water erosion was not shown to constrain residue harvest, but modeling indicated unsustainable wind erosion rates aft er removing 10 to 30% of corn residue. Simulations showed that up to 80% of wheat straw could be harvested without exceeding sustainable wind erosion rates. The major constraint to sustainable residue harvest is a residue return rate of 2.4 Mg ha(-1) yr(-1) of biomass to maintain SOC. C1 [Miner, Grace L.; Hansen, Neil C.; Peterson, G. A.] Colorado State Univ, Dep Soil & Crop Sci, Ft Collins, CO 80523 USA. [Inman, Daniel] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Sherrod, Lucretia A.] ARS, USDA, Agr Syst Res Unit, Ft Collins, CO 80522 USA. RP Hansen, NC (reprint author), Colorado State Univ, Dep Soil & Crop Sci, Ft Collins, CO 80523 USA. EM neil.hansen@colostate.edu NR 53 TC 6 Z9 6 U1 3 U2 37 PU AMER SOC AGRONOMY PI MADISON PA 677 S SEGOE RD, MADISON, WI 53711 USA SN 0002-1962 J9 AGRON J JI Agron. J. PD MAR-APR PY 2013 VL 105 IS 2 BP 364 EP 376 DI 10.2134/agronj2012.0243 PG 13 WC Agronomy SC Agriculture GA 114CQ UT WOS:000316718900009 ER PT J AU Palanque-Delabrouille, N Magneville, C Yeche, C Eftekharzadeh, S Myers, AD Petitjean, P Paris, I Aubourg, E McGreer, I Fan, X Dey, A Schlegel, D Bailey, S Bizayev, D Bolton, A Dawson, K Ebelke, G Ge, J Malanushenko, E Malanushenko, V Oravetz, D Pan, K Ross, NP Schneider, DP Sheldon, E Simmons, A Tinker, J White, M Willmer, C AF Palanque-Delabrouille, N. Magneville, Ch. Yeche, Ch. Eftekharzadeh, S. Myers, A. D. Petitjean, P. Paris, I. Aubourg, E. McGreer, I. Fan, X. Dey, A. Schlegel, D. Bailey, S. Bizayev, D. Bolton, A. Dawson, K. Ebelke, G. Ge, J. Malanushenko, E. Malanushenko, V. Oravetz, D. Pan, K. Ross, N. P. Schneider, D. P. Sheldon, E. Simmons, A. Tinker, J. White, M. Willmer, Ch. TI Luminosity function from dedicated SDSS-III and MMT data of quasars in 0.7 < z < 4.0 selected with a new approach SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE quasars: general; dark energy; surveys ID DIGITAL-SKY-SURVEY; OSCILLATION SPECTROSCOPIC SURVEY; EFFICIENT PHOTOMETRIC SELECTION; HIGH-REDSHIFT QUASARS; 7TH DATA RELEASE; 9TH DATA RELEASE; TARGET SELECTION; STELLAR OBJECTS; CATALOG; VARIABILITY AB We present a measurement of the quasar luminosity function in the range 0.68 < z < 4 down to extinction corrected magnitude g(dered) = 22.5, using a simple and well understood target selection technique based on the time-variability of quasars. The completeness of our sample was derived directly from a control sample of quasars, without requiring complex simulations of quasar light-curves or colors. A total of 1877 quasar spectra were obtained from dedicated programs on the Sloan telescope (as part of the SDSS-III/BOSS survey) and on the Multiple Mirror Telescope. They allowed us to derive the quasar luminosity function. It agrees well with results previously published in the redshift range 0.68 < z < 2.6. Our deeper data allow us to extend the measurement to z = 4. We measured quasar densities to g(dered) < 22.5, obtaining 30 QSO per deg(2) at z < 1, 99 QSO per deg(2) for 1 < z < 2.15, and 47 QSO per deg(2) at z > 2.15. Using pure luminosity evolution models, we fitted our LF measurements and predicted quasar number counts as a function of redshift and observed magnitude. These predictions are useful inputs for future cosmology surveys such as those relying on the observation of quasars to measure baryon acoustic oscillations. C1 [Palanque-Delabrouille, N.; Magneville, Ch.; Yeche, Ch.] CEA, Ctr Saclay, Irfu SPP, F-91191 Gif Sur Yvette, France. [Eftekharzadeh, S.; Myers, A. D.] Univ Wyoming, Dept Phys & Astron, Laramie, WY 82071 USA. [Myers, A. D.] Max Planck Inst Astron, D-69117 Heidelberg, Germany. [Petitjean, P.; Paris, I.] Univ Paris 06, CNRS UMR 7095, Inst Astrophys Paris, F-75014 Paris, France. [Paris, I.] Univ Chile, Dept Astron, Santiago, Chile. [Aubourg, E.] APC, F-75205 Paris 13, France. [McGreer, I.; Fan, X.; Willmer, Ch.] Univ Arizona, Steward Observ, Tucson, AZ 85721 USA. [Dey, A.] Natl Opt Astron Observ, Tucson, AZ 85726 USA. [Schlegel, D.; Bailey, S.; Ross, N. P.; White, M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Bizayev, D.; Ebelke, G.; Malanushenko, E.; Malanushenko, V.; Oravetz, D.; Pan, K.; Simmons, A.] Apache Point Observ, Sunspot, NM 88349 USA. [Bolton, A.; Dawson, K.] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. [Ge, J.] Univ Florida, Dept Astron, Bryant Space Sci Ctr 211, Gainesville, FL 32611 USA. [Schneider, D. P.] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA. [Schneider, D. P.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Sheldon, E.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Tinker, J.] NYU, Ctr Cosmol & Particle Phys, New York, NY 10003 USA. RP Palanque-Delabrouille, N (reprint author), CEA, Ctr Saclay, Irfu SPP, F-91191 Gif Sur Yvette, France. EM nathalie.palanque-delabrouille@cea.fr RI White, Martin/I-3880-2015 OI White, Martin/0000-0001-9912-5070 FU David and Lucile Packard Fellowship; NSF [AST 08-06861, AST 11-07682]; Alfred P. Sloan Foundation; National Science Foundation; US Department of Energy Office of Science; Agence Nationale de la Recherche [ANR-08-BLAN-0222]; [ANR-11-JS04-011-01] FX The observations reported here were obtained in part at the MMT Observatory, a facility operated jointly by the Smithsonian Institution and the University of Arizona. The other observations were obtained as part of the SDSS-III/BOSS project. Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, and the US Department of Energy Office of Science. The SDSS-III web site is http://www.sdss3.org/. SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration including the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, University of Cambridge, Carnegie Mellon University, University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Portsmouth, Princeton University, the Spanish Participation Group, University of Tokyo, University of Utah, Vanderbilt University, University of Virginia, University of Washington, and Yale University. The French Participation Group to SDSS-III is supported by the Agence Nationale de la Recherche under grant ANR-08-BLAN-0222. N.P.-D. and Ch.Y. acknowledge support from grant ANR-11-JS04-011-01. A.D.M. is a research fellow of the Alexander von Humboldt Foundation of Germany. X. F. and I. D. M. acknowledge supports from a David and Lucile Packard Fellowship, and NSF Grants AST 08-06861 and AST 11-07682. NR 51 TC 36 Z9 36 U1 1 U2 2 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 MAR PY 2013 VL 551 AR A29 DI 10.1051/0004-6361/201220379 PG 14 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 110QR UT WOS:000316460600029 ER PT J AU Liu, ZH Qin, L Jin, MJ Pang, F Li, BZ Kang, Y Dale, BE Yuan, YJ AF Liu, Zhi-Hua Qin, Lei Jin, Ming-Jie Pang, Feng Li, Bing-Zhi Kang, Yong Dale, Bruce E. Yuan, Ying-Jin TI Evaluation of storage methods for the conversion of corn stover biomass to sugars based on steam explosion pretreatment SO BIORESOURCE TECHNOLOGY LA English DT Article DE Corn stover biomass; Storage method; Steam explosion pretreatment; Sugar conversion; Material balance ID ENZYMATIC-HYDROLYSIS; BIOETHANOL PRODUCTION; ETHANOL-PRODUCTION; BIOGAS PRODUCTION; SACCHARIFICATION; TECHNOLOGIES; SWITCHGRASS; ENZYMES; FIBER; ACID AB Effects of dry and wet storage methods without or with shredding on the conversion of corn stover biomass were investigated using steam explosion pretreatment and enzymatic hydrolysis. Sugar conversions and yields for wet stored biomass were obviously higher than those for dry stored biomass. Shredding reduced sugar conversions compared with non-shredding, but increased sugar yields. Glucan conversion and glucose yield for non-shredded wet stored biomass reached 91.5% and 87.6% after 3-month storage, respectively. Data of micro-structure and crystallinity of biomass indicated that corn stover biomass maintained the flexible and porous structure after wet storage, and hence led to the high permeability of corn stover biomass and the high efficiency of pretreatment and hydrolysis. Therefore, the wet storage methods would be desirable for the conversion of corn stover biomass to fermentable sugars based on steam explosion pretreatment and enzymatic hydrolysis. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Liu, Zhi-Hua; Qin, Lei; Li, Bing-Zhi; Yuan, Ying-Jin] Tianjin Univ, Sch Chem Engn & Technol, Minist Educ, Key Lab Syst Bioengn, Tianjin 300072, Peoples R China. [Jin, Ming-Jie; Dale, Bruce E.] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, Lansing, MI USA. [Jin, Ming-Jie; Dale, Bruce E.] Michigan State Univ, Dept Chem Engn & Mat Sci, Biomass Convers Res Lab BCRL, Lansing, MI 48910 USA. [Pang, Feng; Kang, Yong] Tianjin Univ, Sch Chem Engn & Technol, Tianjin 300072, Peoples R China. RP Li, BZ (reprint author), Tianjin Univ, Sch Chem Engn & Technol, Minist Educ, Key Lab Syst Bioengn, Tianjin 300072, Peoples R China. EM bzli@tju.edu.cn RI Jin, Mingjie/I-4616-2012; Li, Bing-Zhi/I-6107-2013; OI Li, Bing-Zhi/0000-0003-4121-3048; Jin, Mingjie/0000-0002-9493-305X FU National Natural Science Foundation of China [21020102040]; International Joint Research Project of Tianjin [11ZCGHHZ00500] FX This work was financially supported by the National Natural Science Foundation of China (Major International Joint Research Project: 21020102040), and International Joint Research Project of Tianjin (11ZCGHHZ00500). We thank Genecor International Corporation (Suzhou, China) for kindly providing the enzymes. Thanks to Kun Yao and the members of Key Laboratory of Systems Bioengineering of Ministry of Education at Tianjin University for their valuable suggestions. NR 34 TC 38 Z9 41 U1 2 U2 85 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 MAR PY 2013 VL 132 BP 5 EP 15 DI 10.1016/j.biortech.2013.01.016 PG 11 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA 113YZ UT WOS:000316707200002 PM 23395737 ER PT J AU Ju, XH Engelhard, M Zhang, X AF Ju, Xiaohui Engelhard, Mark Zhang, Xiao TI An advanced understanding of the specific effects of xylan and surface lignin contents on enzymatic hydrolysis of lignocellulosic biomass SO BIORESOURCE TECHNOLOGY LA English DT Article DE Biomass recalcitrance; X-ray photoelectron spectroscopy; Enzymatic hydrolysis; Xylan; Surface lignin ID STEAM PRETREATED SOFTWOOD; TRICHODERMA-REESEI; CELLULOSE; ETHANOL; ADSORPTION; HORNIFICATION; EFFICIENCY; ENHANCE; ENZYMES; FIBERS AB In this study, chemical pulping techniques were applied to create a set of biomass substrates with intact lignocellulosic fibers and controlled morphological and chemical properties to allow the investigation of the individual effects of xylan and surface lignin content on enzymatic hydrolysis. A high resolution X-ray photoelectron spectroscopy technique was established for quantifying surface lignin content on lignocellulosic biomass substrates. The results from this study show that, apart from its hindrance effect, xylan can facilitate cellulose fibril swelling and thus create more accessible surface area, which improves enzyme and substrate interactions. Surface lignin has a direct impact on enzyme adsorption kinetics and hydrolysis rate. Advanced understanding of xylan and surface lignin effects provides critical information for developing more effective biomass conversion process. Published by Elsevier Ltd. C1 [Ju, Xiaohui; Zhang, Xiao] Washington State Univ, Sch Chem Engn & Bioengn, Bioprod Sci & Engn Lab, Richland, WA 99354 USA. [Engelhard, Mark] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Zhang, X (reprint author), Washington State Univ, Sch Chem Engn & Bioengn, Bioprod Sci & Engn Lab, Richland, WA 99354 USA. EM x.zhang@wsu.edu OI Engelhard, Mark/0000-0002-5543-0812 FU National Science Foundation [1067012]; U. S. Department of Energy's Office of Biological and Environmental Research FX Funding for this research was provided by National Science Foundation (Award Number 1067012). The X-ray photoelectron spectroscopy research was performed in EMSL, a national scientific user facility sponsored by the U. S. Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory in Richland, Washington. The authors also thank Mr. Soong and Dr. Rodger Beatson at University of British Columbia for providing assistance in Fiber Quality Analysis and Novozymes North America for supplying enzyme preparations. NR 35 TC 38 Z9 39 U1 2 U2 58 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 MAR PY 2013 VL 132 BP 137 EP 145 DI 10.1016/j.biortech.2013.01.049 PG 9 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA 113YZ UT WOS:000316707200021 PM 23395766 ER PT J AU Webb-Robertson, BJM Matzke, MM Metz, TO McDermott, JE Walker, H Rodland, KD Pounds, JG Waters, KM AF Webb-Robertson, Bobbie-Jo M. Matzke, Melissa M. Metz, Thomas O. McDermott, Jason E. Walker, Hyunjoo Rodland, Karin D. Pounds, Joel G. Waters, Katrina M. TI Sequential projection pursuit principal component analysis - dealing with missing data associated with new-omics technologies SO BIOTECHNIQUES LA English DT Article DE Principal component analysis; sequential projection pursuit; missing data; censored data; optimization ID ALGORITHM; VALUES AB Principal Component Analysis (PCA) is a common exploratory tool used to evaluate large complex data sets. The resulting lower-dimensional representations are often valuable for pattern visualization, clustering, or classification of the data. However, PCA cannot be applied directly to many -omics data sets generated by newer technologies such as label-free mass spectrometry due to large numbers of non-random missing values. Here we present a sequential projection pursuit PCA (sppPCA) method for defining principal components in the presence of missing data. Our results demonstrate that this approach generates robust and informative low-dimensional data representations compared to commonly used imputation approaches. C1 [Webb-Robertson, Bobbie-Jo M.; Matzke, Melissa M.; Metz, Thomas O.; McDermott, Jason E.; Walker, Hyunjoo; Pounds, Joel G.; Waters, Katrina M.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Rodland, Karin D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. RP Webb-Robertson, BJM (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM bj@pnnl.gov OI Pounds, Joel/0000-0002-6616-1566; Metz, Tom/0000-0001-6049-3968 FU National Institutes of Health (NIH) [1R0111GM084892, DK070146, U54-016015]; Clinical Proteomics Tumor Analysis Consortium [CA160019]; Department of Energy; U.S. Department of Energy [DE-AC06-76RL01830] FX Computational work was supported by the National Institutes of Health (NIH) through grant 1R0111GM084892 (B.J.W) and the Clinical Proteomics Tumor Analysis Consortium (CA160019) (K.D.R). The metabolomics example data in the software were generated under NIH grant DK070146 (T.O.M) and the proteomics data were generated under NIH grant U54-016015 (J.G.P.). Metabolomics and proteomics data were collected and processed in the Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility supported by the Department of Energy. All work was performed at Pacific Northwest National Laboratory (PNNL), which is a multiprogram national laboratory operated by the Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RL01830. NR 15 TC 6 Z9 6 U1 0 U2 16 PU BIOTECHNIQUES OFFICE PI NEW YORK PA 52 VANDERBILT AVE, NEW YORK, NY 10017 USA SN 0736-6205 EI 1940-9818 J9 BIOTECHNIQUES JI Biotechniques PD MAR PY 2013 VL 54 IS 3 BP 165 EP 168 DI 10.2144/000113978 PG 4 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 114AI UT WOS:000316711600011 PM 23477384 ER PT J AU Stoupin, S Blank, VD Terentyev, SA Polyakov, SN Denisov, VN Kuznetsov, MS Shvyd'ko, YV Shu, D Emma, P Maj, J Katsoudas, J AF Stoupin, S. Blank, V. D. Terentyev, S. A. Polyakov, S. N. Denisov, V. N. Kuznetsov, M. S. Shvyd'ko, Yu. V. Shu, D. Emma, P. Maj, J. Katsoudas, J. TI Diamond crystal optics for self-seeding of hard X-rays in X-ray free-electron lasers SO DIAMOND AND RELATED MATERIALS LA English DT Article DE HPHT; Diamond crystal; Strain; Defects; X-ray optics; XFEL ID BANDWIDTH; FEL AB We report design, fabrication, and results of X-ray topography characterization of thin synthetic type IIa diamond crystal plates and crystal-holder assemblies developed for the Hard X-ray Self-Seeding project at the Linac Coherent Light Source. The goal of the project was to achieve generation of fully coherent hard X-rays using the self-seeding concept and the single-crystal diamond wake monochromator [Geloni et al., J. Mod. Opt. 58, 1391 (2011)]. High crystal quality, crystal thickness of approximate to 0.1-0.2 mm and strain-free crystal mount were the main requirements. Nearly defect-free diamond plates of (001) orientation, with thicknesses of 0.1 mm and 0.15 mm, and of a trapezoidal shape were fabricated and preliminarily evaluated. The plates were further characterized using X-ray topography. These tests helped to minimize strain in crystals induced by mounting in crystal holders and to determine defect-free crystal regions. Self-seeding experiments were conducted at the Linac Coherent Light Source using the diamond plates and crystal-holder assemblies selected by our studies. Fully coherent 8.33-keV X-rays with 5 x 10(-5) relative bandwidth were produced [Amann et al., Nat. Photonics 6, 693 (2012)]. (C) 2012 Elsevier B.V. All rights reserved. C1 [Stoupin, S.; Shvyd'ko, Yu. V.; Shu, D.; Maj, J.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Blank, V. D.; Terentyev, S. A.; Polyakov, S. N.; Denisov, V. N.; Kuznetsov, M. S.] Technol Inst Superhard & Novel Carbon Mat, Troitsk, Russia. [Emma, P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Katsoudas, J.] IIT, Chicago, IL 60616 USA. RP Stoupin, S (reprint author), 9700 S Cass Ave, Argonne, IL 60527 USA. EM sstoupin@aps.anl.gov RI BM, MRCAT/G-7576-2011; Blank, Vladimir/A-5577-2014 FU U.S. Department of Energy, Office of Science [DE-AC02-76SF00515]; LCLS mission by the Office of Basic Energy Sciences; Russian Ministry of Education and Science [16.552.11.7014]; U. S. Department of Energy, Office of Science [DE-AC02-06CH11357]; U.S. Department of Energy; MRCAT FX We would like to thank. all the members of the HXRSS team for helpful discussions. A. Zholents and L. Young are acknowledged for their support and interest in this work at the Advanced Photon Source. The help of our colleagues R. Ranay, X. Huang, L. Assoufid, D. Popov, A. Deriy, and J. Attig is greatly appreciated. We are grateful for the support of the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-76SF00515, and the sponsorship of the LCLS mission by the Office of Basic Energy Sciences. The present work was also supported through a research grant from the Russian Ministry of Education and Science (contract nos. 16.552.11.7014). Use of the Advanced Photon Source was supported by the U. S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. MRCAT operations are supported by the U.S. Department of Energy and the MRCAT member institutions. NR 19 TC 13 Z9 13 U1 1 U2 24 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-9635 J9 DIAM RELAT MATER JI Diam. Relat. Mat. PD MAR PY 2013 VL 33 BP 1 EP 4 DI 10.1016/j.diamond.2012.12.009 PG 4 WC Materials Science, Multidisciplinary SC Materials Science GA 110FH UT WOS:000316427500001 ER PT J AU Weng, W Zhang, ZC Schlueter, JA Amine, K AF Weng, Wei Zhang, Zhengcheng Schlueter, John A. Amine, Khalil TI Synthesis and electrochemical property of sulfone-functionalized imidazolium ionic liquid electrolytes SO ELECTROCHIMICA ACTA LA English DT Article DE Sulfone-functionalization; Ionic liquid; Electrolyte; Lithium ion battery ID BATTERIES AB Sulfone-functionalized imidazolium ionic liquids were synthesized from direct nucleophilic substitution for the first time. Detailed NMR analysis of the products revealed the competition pathways of classic S(N)2 substitution and E2 elimination in the synthesis reaction. Impurities from E2 elimination can easily be overlooked during the conventional method of ionic liquid preparation via S(N)2 substitution. Initial electrochemical examination of the synthesized ionic liquids shows good compatibility with Li-1.1 (Ni1/3Co1/3Mn1/3)(0.9)O-2 cathode material. Published by Elsevier Ltd. C1 [Weng, Wei; Zhang, Zhengcheng; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. [Schlueter, John A.] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. RP Zhang, ZC (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM zzhang@anl.gov RI Amine, Khalil/K-9344-2013 FU 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; UChicago Argonne, LLC; Operator of Argonne National Laboratory ("Argonne"); Argonne, a U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX This work was 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. Work in the Materials Science Division was supported by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. NR 14 TC 4 Z9 5 U1 0 U2 37 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0013-4686 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD MAR 1 PY 2013 VL 92 BP 392 EP 396 DI 10.1016/j.electacta.2013.01.040 PG 5 WC Electrochemistry SC Electrochemistry GA 111KL UT WOS:000316520100050 ER PT J AU Van den Bergh, S Hart, R Jelle, BP Gustavsen, A AF Van den Bergh, Sofie Hart, Robert Jelle, Bjorn Petter Gustavsen, Arild TI Window spacers and edge seals in insulating glass units: A state-of-the-art review and future perspectives SO ENERGY AND BUILDINGS LA English DT Review DE Edge seal; Insulating glass unit; Window; Spacer; Thermal performance ID LIFE-EXPECTANCY; PERFORMANCE; FRAMES AB Insulating glass (IG) units typically consist of multiple glass panes that are sealed and held together structurally along their perimeters. This report describes a study of edge seals in IG units. First, we summarize the components, requirements, and desired properties of edge construction in IG units, based on a survey of the available literature. Second, we review commercially available window edge seals and describe their properties, to provide an easily accessible reference for research and commercial purposes. Finally, based on the literature survey and review of current commercial edge seal systems, we identify research opportunities for future edge seal improvements and solutions. (C) 2012 Elsevier B.V. All rights reserved. C1 [Van den Bergh, Sofie; Gustavsen, Arild] Norwegian Univ Sci & Technol NTNU, Dept Architectural Design Hist & Technol, NO-7491 Trondheim, Norway. [Jelle, Bjorn Petter] SINTEF Bldg & Infrastruct, Dept Mat & Struct, NO-7465 Trondheim, Norway. [Jelle, Bjorn Petter] Norwegian Univ Sci & Technol NTNU, Dept Civil & Transport Engn, NO-7491 Trondheim, Norway. [Hart, Robert] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Windows & Envelope Mat Grp, Berkeley, CA 94720 USA. RP Gustavsen, A (reprint author), Norwegian Univ Sci & Technol NTNU, Dept Architectural Design Hist & Technol, NO-7491 Trondheim, Norway. EM Arild.Gustavsen@ntnu.no FU Research Council of Norway; Lian Trevarefabrikk; Lawrence Berkeley National Laboratory (LBNL); Energy Efficiency and Renewable Energy, Office of Building Technology, Building Technologies Program of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work has partly been funded by the Research Council of Norway, Lian Trevarefabrikk and Lawrence Berkeley National Laboratory (LBNL) through the NTNU and SINTEF research project "Improved Window Technologies for Energy Efficient Buildings" (EffWin), and the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Building Technology, Building Technologies Program of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 50 TC 7 Z9 7 U1 2 U2 23 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7788 J9 ENERG BUILDINGS JI Energy Build. PD MAR PY 2013 VL 58 BP 263 EP 280 DI 10.1016/j.enbuild.2012.10.006 PG 18 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA 112GH UT WOS:000316580200027 ER PT J AU Johnstone, EV Weck, PF Poineau, F Kim, E Forster, PM Sattelberger, AP Czerwinski, KR AF Johnstone, Erik V. Weck, Philippe F. Poineau, Frederic Kim, Eunja Forster, Paul M. Sattelberger, Alfred P. Czerwinski, Kenneth R. TI X-ray Crystallographic and First-Principles Theoretical Studies of K-2[TcOCl5] and UV/Vis Investigation of the [TcOCl5](2-) and [TcOCl4](-) Ions SO EUROPEAN JOURNAL OF INORGANIC CHEMISTRY LA English DT Article DE Technetium; Synthesis design; Density functional calculations; Structure elucidation; Radiopharmaceuticals ID BRILLOUIN-ZONE INTEGRATIONS; AUGMENTED-WAVE METHOD; TECHNETIUM TRICHLORIDE; CORRELATION-ENERGY; CRYSTAL-STRUCTURES; COMPLEXES; CHEMISTRY; DENSITY; SPECTRA; PSEUDOPOTENTIALS AB Dipotassium pentachloridooxidotechnetate, K-2[TcOCl5], has been isolated as green single crystals by the dissolution of (NH4)TcO4 in 12 M HCl at 0 degrees C and careful precipitation with KCl. The structure of this compound was determined by single-crystal X-ray diffraction analysis [a = 13.0815(9), b = 9.8982(6), c = 6.7623(4) angstrom; V = 875.605 angstrom, orthorhombic, Pnma, Z = 4] and compared with the corresponding molybdenum and rhenium analogues. The structure of K-2[TcOCl5] was also investigated by density functional theory, and the results are in agreement with the crystallographic data. The oscillator strengths of the electronic transitions in the C-4v, complex anions [TcOCl5](2-) and [TcOCl4](-) were also calculated by using time-dependent density functional theory and compared with the experimental UV/Vis spectra. C1 [Johnstone, Erik V.; Poineau, Frederic; Forster, Paul M.; Sattelberger, Alfred P.; Czerwinski, Kenneth R.] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. [Weck, Philippe F.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Kim, Eunja] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. [Sattelberger, Alfred P.] Argonne Natl Lab, Energy Engn & Syst Anal Directorate, Argonne, IL 60439 USA. RP Johnstone, EV (reprint author), Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. EM Erikvjohnstone@gmail.com OI , Philippe/0000-0002-7610-2893; Forster, Paul/0000-0003-3319-4238 FU Department of Energy under the SISGR-Fundamental Chemistry of Technetium-99 Incorporated into Metal Oxide, Phosphate and Sulfide: Toward Stabilization of Low-Valent Technetium [47824B]; U.S. Department of Energy [DE-SC00052]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors would like to thank Julie Bertoia and Trevor Low for outstanding laboratory management and health physics support. Funding for this project was supported by the Department of Energy under the SISGR-Fundamental Chemistry of Technetium-99 Incorporated into Metal Oxide, Phosphate and Sulfide: Toward Stabilization of Low-Valent Technetium (Contract No. 47824B) and the U.S. Department of Energy Award (No. DE-SC00052). 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 45 TC 1 Z9 1 U1 0 U2 17 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1434-1948 EI 1099-0682 J9 EUR J INORG CHEM JI Eur. J. Inorg. Chem. PD MAR PY 2013 IS 7 BP 1097 EP 1104 DI 10.1002/ejic.201201346 PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA 109UA UT WOS:000316393200002 ER PT J AU Serrano-Ramon, L Fernandez-Pacheco, A Ibarra, MR Petit, D Cowburn, RP Tyliszczak, T De Teresa, JM AF Serrano-Ramon, Luis Fernandez-Pacheco, Amalio Ricardo Ibarra, Manuel Petit, Dorothee Cowburn, Russell P. Tyliszczak, Tolek Maria De Teresa, Jose TI Modification of domain-wall propagation in Co nanowires via Ga+ irradiation SO EUROPEAN PHYSICAL JOURNAL B LA English DT Article ID FOCUSED ELECTRON-BEAM; MAGNETIC-PROPERTIES; INDUCED DEPOSITION; ION IRRADIATION; FIELD CONTROL; MOTION; IMPLANTATION; MEDIA AB The propagation of domain walls in polycrystalline Co nanowires grown by focused-electron-beam-induced deposition is explored. We have found that Ga+ irradiation via focused ion beam is a suitable method to modify the propagation field of domain walls in magnetic conduits. Magneto-optical Kerr effect measurements show that global Ga+ irradiation of the nanowires increases the domain-wall propagation field. Additionally, we have observed by means of scanning transmission X-ray microscopy that it is possible to produce substantial domain-wall pinning via local Ga+ irradiation of a narrow region of the nanowire. In both cases, Ga+ doses of the order of 10(16) ions/cm(2) are required to produce such effects. These results pave the way for the controlled manipulation of domain walls in Co nanowires via Ga+ irradiation. C1 [Serrano-Ramon, Luis; Maria De Teresa, Jose] Univ Zaragoza, CSIC, Fac Ciencias, Inst Ciencia Mat Aragon, E-50009 Zaragoza, Spain. [Serrano-Ramon, Luis; Ricardo Ibarra, Manuel; Maria De Teresa, Jose] Univ Zaragoza, Dept Fis Mat Condensada, E-50009 Zaragoza, Spain. [Fernandez-Pacheco, Amalio; Petit, Dorothee; Cowburn, Russell P.] Univ Cambridge, Cavendish Lab, TFM Grp, Cambridge CB3 0HE, England. [Ricardo Ibarra, Manuel; Maria De Teresa, Jose] Univ Zaragoza, INA, LMA, Zaragoza 50018, Spain. [Tyliszczak, Tolek] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Serrano-Ramon, L (reprint author), Univ Zaragoza, CSIC, Fac Ciencias, Inst Ciencia Mat Aragon, E-50009 Zaragoza, Spain. EM deteresa@unizar.es RI DE TERESA, JOSE/E-2430-2011; Ibarra, Manuel Ricardo/K-1150-2014; Cowburn, Russell/D-5820-2015; OI DE TERESA, JOSE/0000-0001-9566-0738; Ibarra, Manuel Ricardo/0000-0003-0681-8260; Cowburn, Russell/0000-0003-0867-8900; Fernandez-Pacheco, Amalio/0000-0002-3862-8472 FU Spanish Ministry of Science [MAT2011-27553-C02]; FEDER; CSIC [I-LINK-026]; Marie Curie IEF within the 7th European Community Framework Programme [251698, 3DMAGNANOW] FX We acknowledge Dr. R. Cordoba for experimental help, as well as Dr. M. Mansell for critically reading the manuscript, Financial support by Spanish Ministry of Science (through project MAT2011-27553-C02 including FEDER funding). CSIC through the I-LINK-026 project and the Aragon Regional Government is acknowledged. A.F.-P. acknowledges support by a Marie Curie IEF within the 7th European Community Framework Programme No. 251698, 3DMAGNANOW. NR 43 TC 8 Z9 8 U1 1 U2 32 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1434-6028 J9 EUR PHYS J B JI Eur. Phys. J. B PD MAR PY 2013 VL 86 IS 3 AR 97 DI 10.1140/epjb/e2013-30926-5 PG 6 WC Physics, Condensed Matter SC Physics GA 118GL UT WOS:000317012300025 ER PT J AU Goel, A McCloy, JS Windisch, CF Riley, BJ Schweiger, MJ Rodriguez, CP Ferreira, JMF AF Goel, Ashutosh McCloy, John S. Windisch, Charles F., Jr. Riley, Brian J. Schweiger, Michael J. Rodriguez, Carmen P. Ferreira, Jose M. F. TI Structure of Rhenium-Containing Sodium Borosilicate Glass SO INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE LA English DT Article ID NUCLEAR-MAGNETIC-RESONANCE; WASTE GLASSES; MAS-NMR; ALUMINOSILICATE GLASSES; SILICATE-GLASSES; RAMAN; SPECTROSCOPY; SOLUBILITY; TECHNETIUM; SPECTRA AB A series of sodium borosilicate glasses were synthesized with KReO4 or Re2O7, to 10,000ppm (1mass%) target Re, to assess effects of large concentrations of rhenium on glass structure and fto estimate solubility of 99Tc, a radioactive component in low active waste nuclear glasses. Rhenium was used as a surrogate for 99Tc for laboratory testing, due to similarities in chemistry, ionic size, and redox. Magic angle spinning nuclear magnetic resonance, Fourier transform infrared spectroscopy, and Raman spectroscopy were performed to characterize the glasses. Si was coordinated in Q2 and Q3 units, Al was four-coordinated, and B was mostly three-coordinated. The rhenium additions did not have significant effects on the glass structure up to approximately 3000ppm Re by mass, the maximum concentration that remained dissolved in glass. Rhenium likely exists in isolated ReO4 anions in the interstices of the glass network, as evidenced by polarized Raman spectrum of the Re glass in the absence of sulfate. Analogous to SO4 2 in similar glasses, ReO4 is a network modifier and above solubility forms alkali salt phases on the surface and in the bulk. Comparisons of phase separation and crystallization in MoO4 2 containing borosilicate glasses can also be made to ReO4 containing glasses. C1 [Goel, Ashutosh; McCloy, John S.; Windisch, Charles F., Jr.; Riley, Brian J.; Schweiger, Michael J.; Rodriguez, Carmen P.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Ferreira, Jose M. F.] Univ Aveiro, Dept Ceram & Glass Engn, CICECO, P-3810193 Aveiro, Portugal. RP Goel, A (reprint author), Sterlite Technol Ltd, E-1,E-2,E-3, Midc Waluj Aurangabad 431136, Maharashtra, India. EM john.mccloy@pnnl.gov RI McCloy, John/D-3630-2013; Goel, Ashutosh/J-9972-2012; OI McCloy, John/0000-0001-7476-7771; Riley, Brian/0000-0002-7745-6730 FU Department of Energy's Waste Treatment & Immobilization Plant Federal Project Engineering Division; U.S. Department of Energy [DE-AC05-76RL01830] FX This work was supported by the Department of Energy's Waste Treatment & Immobilization Plant Federal Project Engineering Division under the direction of Dr. Albert A. Kruger. The authors thank Dr. Dong-Sang Kim and two anonymous reviewers for their valuable comments on the paper. Thanks to Dr. John Vienna for providing the background context for the Hanford site. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RL01830. NR 47 TC 9 Z9 9 U1 2 U2 31 PU WILEY PERIODICALS, INC PI SAN FRANCISCO PA ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA SN 2041-1286 EI 2041-1294 J9 INT J APPL GLASS SCI JI Int. J. Appl. Glass Sci. PD MAR PY 2013 VL 4 IS 1 SI SI BP 42 EP 52 DI 10.1111/ijag.12003 PG 11 WC Materials Science, Ceramics SC Materials Science GA 112YK UT WOS:000316631000006 ER PT J AU Kyle, P Davies, EGR Dooley, JJ Smith, SJ Clarke, LE Edmonds, JA Hejazi, M AF Kyle, Page Davies, Evan G. R. Dooley, James J. Smith, Steven J. Clarke, Leon E. Edmonds, James A. Hejazi, Mohamad TI Influence of climate change mitigation technology on global demands of water for electricity generation SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Climate policy; Electric sector; Integrated assessment; Water demand ID CARBON-DIOXIDE CAPTURE; POWER; STORAGE; SCALE; ENERGY; STABILIZATION; DEPLOYMENT; TRANSPORT; SCENARIOS; SECTORS AB Globally, electricity generation accounts for a large and potentially growing water demand, and as such is an important component to assessments of global and regional water scarcity. However, the current suite-as well as potential future suite-of thermoelectric generation technologies has a very wide range of water demand intensities, spanning two orders of magnitude. As such, the evolution of the generation mix is important for the future water demands of the sector. This study uses GCAM, an integrated assessment model, to analyze the global electric sector's water demands in three futures of climate change mitigation policy and two technology strategies. We find that despite five- to seven-fold expansion of the electric sector as a whole from 2005 to 2095, global electric sector water withdrawals remain relatively stable, due to the retirement of existing power plants with water-intensive once-through flow cooling systems. In the scenarios examined here, climate policies lead to the large-scale deployment of advanced, low-emissions technologies such as carbon dioxide capture and storage (CCS), concentrating solar power, and engineered geothermal systems. In particular, we find that the large-scale deployment of CCS technologies does not increase long-term water consumption from hydrocarbon-fueled power generation as compared with a no-policy scenario without CCS. Moreover, in sensitivity scenarios where low-emissions electricity technologies are required to use dry cooling systems, we find that the consequent additional costs and efficiency reductions do not limit the utility of these technologies in achieving cost-effective whole-system emissions mitigation. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Kyle, Page; Dooley, James J.; Smith, Steven J.; Clarke, Leon E.; Edmonds, James A.; Hejazi, Mohamad] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. [Davies, Evan G. R.] Univ Alberta, Dept Civil & Environm Engn, Markin CNRL Nat Resources Engn Facil 3 133, Edmonton, AB T6G 2W2, Canada. RP Kyle, P (reprint author), Pacific NW Natl Lab, Joint Global Change Res Inst, 5825 Univ Res Court,Suite 3500, College Pk, MD 20740 USA. EM pkyle@pnnl.gov RI Davies, Evan/A-3379-2008 OI Davies, Evan/0000-0003-0536-333X FU Integrated Assessment Research Program in the Office of Science of the U.S. Department of Energy [DE-AC05-76RL01830] FX This research used Evergreen computing resources at the Pacific Northwest National Laboratory's Joint Global Change Research Institute at the University of Maryland in College Park, which is supported by the Integrated Assessment Research Program in the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-76RL01830. NR 42 TC 24 Z9 24 U1 4 U2 45 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 MAR PY 2013 VL 13 BP 112 EP 123 DI 10.1016/j.ijggc.2012.12.006 PG 12 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA 109NS UT WOS:000316375900012 ER PT J AU Hur, TB Baltrus, JP Howard, BH Harbert, WP Romanov, VN AF Hur, Tae-Bong Baltrus, John P. Howard, Bret H. Harbert, William P. Romanov, Vyacheslav N. TI Carbonate formation in Wyoming montmorillonite under high pressure carbon dioxide SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Montmorillonite; Carbonation reaction; Structural deformation; CO2 storage ID SOCIETY SOURCE CLAYS; SUPERCRITICAL CO2; MINERAL CARBONATION; BASE-LINE; SEQUESTRATION; INTERCALATION; HYDROXIDES; SILICATES; KINETICS; SMECTITE AB Carbonation reaction with silicate minerals that are common components of the host rock and cap rock within geological storage reservoirs and the associated structural deformation were investigated for better understanding of the geochemical reactions associated with geologic CO2 storage. Exposure of a model expanding clay, Wyoming montmorillonite, SWy-2, to high-pressure CO2 resulted in the formation of a mineral carbonate phase via dry CO2-clay mineral interactions at two different temperatures. The experimental evidence suggests that the properties of CO2 fluid at 70 degrees C provide more favorable conditions for carbonate formation at the clay surface less accessible to CO2 at 22 degrees C. The carbonation reaction occurred predominantly within the first couple of days of exposure to the fluid and then proceeded slower with continuing exposure. As compared to the as-received clay under the same ambient conditions, the (0 0 1) basal spacing of the clay bearing carbonates (after the CO2 exposure) was slightly expanded at a relative humidity (RH) level of 12% but it was slightly collapsed at the RH level of 40%. Experimental observations suggest that the carbonation reaction occurs at the external surface as well as internal surface (interlayer) of the clay particles. Published by Elsevier Ltd. C1 [Hur, Tae-Bong; Baltrus, John P.; Howard, Bret H.; Harbert, William P.; Romanov, Vyacheslav N.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Hur, Tae-Bong; Harbert, William P.] Univ Pittsburgh, SRCC, Dept Geol & Planetary Sci, Pittsburgh, PA 15260 USA. RP Romanov, VN (reprint author), US DOE, Natl Energy Technol Lab, POB 10940, Pittsburgh, PA 15236 USA. EM romanov@netl.doe.gov RI Harbert, William/E-3502-2010; Romanov, Vyacheslav/C-6467-2008 OI Romanov, Vyacheslav/0000-0002-8850-3539 FU National Energy Technology Laboratory under the RES [DE-FE0004000] FX This technical effort was performed in support of the National Energy Technology Laboratory's ongoing research in CO2 Trapping Mechanisms in Clay Materials under the RES contract DE-FE0004000. NR 41 TC 8 Z9 8 U1 2 U2 37 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD MAR PY 2013 VL 13 BP 149 EP 155 DI 10.1016/j.ijggc.2012.12.001 PG 7 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA 109NS UT WOS:000316375900015 ER PT J AU Nordbotten, JM Flemisch, B Gasda, SE Nilsen, HM Fan, Y Pickup, GE Wiese, B Celia, MA Dahle, HK Eigestad, GT Pruess, K AF Nordbotten, J. M. Flemisch, B. Gasda, S. E. Nilsen, H. M. Fan, Y. Pickup, G. E. Wiese, B. Celia, M. A. Dahle, H. K. Eigestad, G. T. Pruess, K. TI Uncertainties in practical simulation of CO2 storage (vol 9C, pg 234, 2012) SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Correction C1 [Nordbotten, J. M.; Dahle, H. K.] Univ Bergen, Dept Math, N-5020 Bergen, Norway. [Flemisch, B.] Univ Stuttgart, Dept Hydromech & Modelling Hydrosyst, D-70569 Stuttgart, Germany. [Gasda, S. E.] Uni Res, CIPR, Bergen, Norway. [Nilsen, H. M.] SINTEF, Dept Appl Math, Oslo, Norway. [Fan, Y.] Shell Oil Co, Houston, TX 77252 USA. [Pickup, G. E.] Heriot Watt Univ, Inst Petr Engn, Edinburgh EH14 4AS, Midlothian, Scotland. [Wiese, B.] Helmholtz Ctr Potsdam, GFZ German Res Ctr Geosci, Ctr Storage CO2, D-14473 Potsdam, Germany. [Nordbotten, J. M.; Celia, M. A.] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA. [Eigestad, G. T.] Perecon AS, Bergen, Norway. [Pruess, K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Nordbotten, JM (reprint author), Univ Bergen, Dept Math, PB 7800, N-5020 Bergen, Norway. EM jan.nordbotten@math.uib.no RI Pickup, Gillian/E-1321-2013 NR 1 TC 0 Z9 0 U1 2 U2 24 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 MAR PY 2013 VL 13 BP 235 EP 235 DI 10.1016/j.ijggc.2012.09.019 PG 1 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA 109NS UT WOS:000316375900023 ER PT J AU Walker, IS Sherman, MH Joh, J Chan, WR AF Walker, I. S. Sherman, M. H. Joh, J. Chan, W. R. TI Applying Large Datasets to Developing a Better Understanding of Air Leakage Measurement in Homes SO INTERNATIONAL JOURNAL OF VENTILATION LA English DT Article DE pressure testing; air tightness evaluation; air leakage; measurements; error analysis AB Air tightness is an important property of building envelopes. It is a key factor in determining infiltration and related wall-performance properties such as indoor air quality, maintainability and moisture balance. Air leakage in U. S. houses consumes roughly 1/3 of the HVAC energy but provides most of the ventilation used to control IAQ. There are several methods for measuring air tightness that may result in different values and sometimes quite different uncertainties. The two main approaches trade off bias and precision errors and thus result in different outcomes for accuracy and repeatability. To interpret results from the two approaches, various questions need to be addressed, such as the need to measure the flow exponent, the need to make both pressurization and depressurization measurements and the role of wind in determining the accuracy and precision of the results. This article uses two large datasets of blower door measurements to reach the following conclusions. For most tests the pressure exponent should be measured but for wind speeds greater than 6 m/s a fixed pressure exponent reduces experimental error. The variability in reported pressure exponents is mostly due to changes in envelope leakage characteristics. It is preferable to test in both pressurization and depressurization modes due to significant differences between the results in these two modes. C1 [Walker, I. S.; Sherman, M. H.; Joh, J.; Chan, W. R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Performance Bldg Grp, Indoor Environm Dept,Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Walker, IS (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Performance Bldg Grp, Indoor Environm Dept,Environm Energy Technol Div, Berkeley, CA 94720 USA. NR 20 TC 4 Z9 4 U1 1 U2 18 PU VEETECH LTD PI CONVENTRY PA 7A BARCLAYS VENTURE CENTRE, UNIV WARWICK SCI PARK, SIR WILLIAM LYONS RD, CONVENTRY, CV4 7EZ, ENGLAND SN 1473-3315 J9 INT J VENT JI Int. J. Vent. PD MAR PY 2013 VL 11 IS 4 BP 323 EP 337 PG 15 WC Construction & Building Technology; Energy & Fuels SC Construction & Building Technology; Energy & Fuels GA 113BR UT WOS:000316641300001 ER PT J AU Ragan-Kelley, B Walters, WA McDonald, D Riley, J Granger, BE Gonzalez, A Knight, R Perez, F Caporaso, JG AF Ragan-Kelley, Benjamin Walters, William Anton McDonald, Daniel Riley, Justin Granger, Brian E. Gonzalez, Antonio Knight, Rob Perez, Fernando Caporaso, J. Gregory TI Collaborative cloud-enabled tools allow rapid, reproducible biological insights SO ISME JOURNAL LA English DT Editorial Material C1 [Ragan-Kelley, Benjamin] Univ Calif Berkeley, Grad Grp Appl Sci & Technol, Berkeley, CA 94720 USA. [Walters, William Anton] Univ Colorado, Dept Mol Cellular & Dev Biol, Boulder, CO 80309 USA. [McDonald, Daniel] Univ Colorado, Biofrontiers Inst, Boulder, CO 80309 USA. [McDonald, Daniel; Gonzalez, Antonio] Univ Colorado, Dept Comp Sci, Boulder, CO 80309 USA. [Riley, Justin] MIT, Off Educ Innovat & Technol, Cambridge, MA 02139 USA. [Granger, Brian E.] Calif Polytech State Univ San Luis Obispo, Dept Phys, San Luis Obispo, CA 93407 USA. [Knight, Rob] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. [Knight, Rob] Univ Colorado, Howard Hughes Med Inst, Boulder, CO 80309 USA. [Perez, Fernando] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Caporaso, J. Gregory] No Arizona Univ, Dept Comp Sci, Flagstaff, AZ 86011 USA. [Caporaso, J. Gregory] Argonne Natl Lab, Inst Genom & Syst Biol, Argonne, IL 60439 USA. RP Ragan-Kelley, B (reprint author), Univ Calif Berkeley, Grad Grp Appl Sci & Technol, Berkeley, CA 94720 USA. EM gregcaporaso@gmail.com RI Knight, Rob/D-1299-2010 FU NIGMS NIH HHS [T32 GM008759] NR 11 TC 6 Z9 6 U1 1 U2 13 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 J9 ISME J JI ISME J. PD MAR PY 2013 VL 7 IS 3 BP 461 EP 464 DI 10.1038/ismej.2012.123 PG 4 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA 114FL UT WOS:000316726400002 PM 23096404 ER PT J AU Kozubal, MA Romine, M Jennings, RD Jay, ZJ Tringe, SG Rusch, DB Beam, JP McCue, LA Inskeep, WP AF Kozubal, Mark A. Romine, Margaret Jennings, Ryan deM Jay, Zack J. Tringe, Susannah G. Rusch, Doug B. Beam, Jacob P. McCue, Lee Ann Inskeep, William P. TI Geoarchaeota: a new candidate phylum in the Archaea from high-temperature acidic iron mats in Yellowstone National Park SO ISME JOURNAL LA English DT Article DE extremophiles; geothermal; Yellowstone National Park; heme copper oxidase; carbon monoxide; iron-oxides ID AMMONIA OXIDIZING ARCHAEON; GEOTHERMAL SPRINGS; ATMOSPHERIC OXYGEN; RIBOSOMAL-RNA; DIVERSITY; BACTERIA; EVOLUTION; SYSTEMS; CRENARCHAEA; ANNOTATION AB Geothermal systems in Yellowstone National Park (YNP) provide an outstanding opportunity to understand the origin and evolution of metabolic processes necessary for life in extreme environments including low pH, high temperature, low oxygen and elevated concentrations of reduced iron. Previous phylogenetic studies of acidic ferric iron mats from YNP have revealed considerable diversity of uncultivated and undescribed archaea. The goal of this study was to obtain replicate de novo genome assemblies for a dominant archaeal population inhabiting acidic iron-oxide mats in YNP. Detailed analysis of conserved ribosomal and informational processing genes indicates that the replicate assemblies represent a new candidate phylum within the domain Archaea referred to here as 'Geoarchaeota' or 'novel archaeal group 1 (NAG1)'. The NAG1 organisms contain pathways necessary for the catabolism of peptides and complex carbohydrates as well as a bacterial-like Form I carbon monoxide dehydrogenase complex likely used for energy conservation. Moreover, this novel population contains genes involved in the metabolism of oxygen including a Type A heme copper oxidase, a bd-type terminal oxidase and a putative oxygen-sensing protoglobin. NAG1 has a variety of unique bacterial-like cofactor biosynthesis and transport genes and a Type3-like CRISPR system. Discovery of NAG1 is critical to our understanding of microbial community structure and function in extant thermophilic iron-oxide mats of YNP, and will provide insight regarding the evolution of Archaea in early Earth environments that may have important analogs active in YNP today. The ISME Journal (2013) 7, 622-634; doi:10.1038/ismej.2012.132; published online 15 November 2012 C1 [Kozubal, Mark A.; Jennings, Ryan deM; Jay, Zack J.; Beam, Jacob P.; Inskeep, William P.] Montana State Univ, Dept Land Resources & Environm Sci, Bozeman, MT 59717 USA. [Kozubal, Mark A.; Jennings, Ryan deM; Jay, Zack J.; Beam, Jacob P.; Inskeep, William P.] Montana State Univ, Thermal Biol Inst, Bozeman, MT 59717 USA. [Romine, Margaret; McCue, Lee Ann] Pacific NW Natl Lab, Environm Microbiol Grp, Richland, WA 99352 USA. [Tringe, Susannah G.] DOE Joint Genome Inst, Walnut Creek, CA USA. [Rusch, Doug B.] Indiana Univ, Dept Biol, Bloomington, IN USA. RP Inskeep, WP (reprint author), Montana State Univ, Dept Land Resources & Environm Sci, Thermal Biol Inst, POB 173120, Bozeman, MT 59717 USA. EM binskeep@montana.edu OI Tringe, Susannah/0000-0001-6479-8427; Romine, Margaret/0000-0002-0968-7641; McCue, Lee Ann/0000-0003-4456-517X FU Department of Energy (DOE)-Joint Genome Institute Community Sequencing Program [CSP 787081]; NASA Exobiology (via the Thermal Biology Institute, MSU); NSF IGERT [0654336]; DOE-Pacific Northwest National Laboratory [112443]; Montana Agricultural Experiment Station [911300]; Genomic Science Program, Office of Biological and Environmental Research, US DOE FX Authors from MSU appreciate support from the Department of Energy (DOE)-Joint Genome Institute Community Sequencing Program (CSP 787081), NASA Exobiology (via the Thermal Biology Institute, MSU), NSF IGERT (0654336), DOE-Pacific Northwest National Laboratory (subcontract no. 112443), the Montana Agricultural Experiment Station (911300), B Pitts (Center for Biofilm Engineering) for assistance and training in confocal microscopy, and C Hendrix and T Olliff for permitting this work in YNP (Permit YELL-2007-2008-SCI-5068). The work conducted by the Joint Genome Institute (DE-AC02-05CH11231) and the Pacific Northwest National Laboratory (Foundational Scientific Focus Area) is supported by the Genomic Science Program, Office of Biological and Environmental Research, US DOE. NR 56 TC 30 Z9 30 U1 0 U2 44 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 J9 ISME J JI ISME J. PD MAR PY 2013 VL 7 IS 3 BP 622 EP 634 DI 10.1038/ismej.2012.132 PG 13 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA 114FL UT WOS:000316726400018 PM 23151644 ER PT J AU Probst, AJ Holman, HYN DeSantis, TZ Andersen, GL Birarda, G Bechtel, HA Piceno, YM Sonnleitner, M Venkateswaran, K Moissl-Eichinger, C AF Probst, Alexander J. Holman, Hoi-Ying N. DeSantis, Todd Z. Andersen, Gary L. Birarda, Giovanni Bechtel, Hans A. Piceno, Yvette M. Sonnleitner, Maria Venkateswaran, Kasthuri Moissl-Eichinger, Christine TI Tackling the minority: sulfate-reducing bacteria in an archaea-dominated subsurface biofilm SO ISME JOURNAL LA English DT Article DE Archaea; microbial ecology; PhyloChip; SR-FTIR; SRB; CTC ID PEARLS-LIKE MORPHOLOGY; RIBOSOMAL-RNA; RAMAN MICROSPECTROSCOPY; PHYLOGENETIC ANALYSIS; NATURAL COMMUNITIES; MASS-SPECTROMETRY; SULFIDIC SPRINGS; SM1 EURYARCHAEON; MEMBRANE-LIPIDS; MICROBIAL MATS AB Archaea are usually minor components of a microbial community and dominated by a large and diverse bacterial population. In contrast, the SM1 Euryarchaeon dominates a sulfidic aquifer by forming subsurface biofilms that contain a very minor bacterial fraction (5%). These unique biofilms are delivered in high biomass to the spring outflow that provides an outstanding window to the subsurface. Despite previous attempts to understand its natural role, the metabolic capacities of the SM1 Euryarchaeon remain mysterious to date. In this study, we focused on the minor bacterial fraction in order to obtain insights into the ecological function of the biofilm. We link phylogenetic diversity information with the spatial distribution of chemical and metabolic compounds by combining three different state-of-the-art methods: PhyloChip G3 DNA microarray technology, fluorescence in situ hybridization (FISH) and synchrotron radiation-based Fourier transform infrared (SR-FTIR) spectromicroscopy. The results of PhyloChip and FISH technologies provide evidence for selective enrichment of sulfate-reducing bacteria, which was confirmed by the detection of bacterial dissimilatory sulfite reductase subunit B (dsrB) genes via quantitative PCR and sequence-based analyses. We further established a differentiation of archaeal and bacterial cells by SR-FTIR based on typical lipid and carbohydrate signatures, which demonstrated a co-localization of organic sulfate, carbonated mineral and bacterial signatures in the biofilm. All these results strongly indicate an involvement of the SM1 euryarchaeal biofilm in the global cycles of sulfur and carbon and support the hypothesis that sulfidic springs are important habitats for Earth's energy cycles. Moreover, these investigations of a bacterial minority in an Archaea-dominated environment are a remarkable example of the great power of combining highly sensitive microarrays with label-free infrared imaging. The ISME Journal (2013) 7, 635-651; doi:10.1038/ismej.2012.133; published online 22 November 2012 C1 [Probst, Alexander J.; Sonnleitner, Maria; Moissl-Eichinger, Christine] Univ Regensburg, Inst Microbiol, D-93053 Regensburg, Germany. [Probst, Alexander J.; Sonnleitner, Maria; Moissl-Eichinger, Christine] Univ Regensburg, Archaea Ctr, D-93053 Regensburg, Germany. [Probst, Alexander J.; Holman, Hoi-Ying N.; Andersen, Gary L.; Birarda, Giovanni; Piceno, Yvette M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Environm Biotechnol, Berkeley, CA 94720 USA. [DeSantis, Todd Z.] Second Genome Inc, Dept Bioinformat, San Bruno, CA USA. [Bechtel, Hans A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Venkateswaran, Kasthuri] CALTECH, Jet Prop Lab, Biotechnol & Planetary Protect Grp, Pasadena, CA USA. RP Moissl-Eichinger, C (reprint author), Univ Regensburg, Inst Microbiol, Univ Str 31, D-93053 Regensburg, Germany. EM christine.moissl-eichinger@ur.de RI Andersen, Gary/G-2792-2015; Holman, Hoi-Ying/N-8451-2014; Piceno, Yvette/I-6738-2016; Probst, Alexander/K-2813-2016; Moissl-Eichinger, Christine/A-6682-2015 OI Andersen, Gary/0000-0002-1618-9827; Holman, Hoi-Ying/0000-0002-7534-2625; Piceno, Yvette/0000-0002-7915-4699; Moissl-Eichinger, Christine/0000-0001-6755-6263 FU DFG [MO19773-1]; U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science and Office of Biological and Environmental Research [DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; German National Academic Foundation (Studienstiftung des deutschen Volkes) FX Technical assistance by Lauren Tom as well as review and discussion provided by Robert Huber and Reinhard Wirth are much appreciated. Work at University of Regensburg was performed under the DFG grant MO19773-1 given to Christine Moissl-Eichinger. Phylogenetic work at Lawrence Berkeley National Laboratory was performed under the auspices of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. The SR-FTIR and associated imaging work were performed under the Berkeley Synchrotron Infrared Structural Biology (BSISB) Program and the Subsurface Science Scientific Focus Area funded by the U.S. Department of Energy, Office of Science and Office of Biological and Environmental Research through contracts 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. The authors are grateful to PreSens (Germany, Regensburg) for providing the oxygen dipping probe PSt6 and the Fibox 3, LCD trace. Alexander J Probst was supported by the German National Academic Foundation (Studienstiftung des deutschen Volkes). NR 84 TC 18 Z9 19 U1 6 U2 82 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 J9 ISME J JI ISME J. PD MAR PY 2013 VL 7 IS 3 BP 635 EP 651 DI 10.1038/ismej.2012.133 PG 17 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA 114FL UT WOS:000316726400019 PM 23178669 ER PT J AU Li, XY Deng, Y Li, Q Lu, CY Wang, JJ Zhang, HW Zhu, JG Zhou, JH He, ZL AF Li, Xinyu Deng, Ye Li, Qi Lu, Caiyan Wang, Jingjing Zhang, Huiwen Zhu, Jianguo Zhou, Jizhong He, Zhili TI Shifts of functional gene representation in wheat rhizosphere microbial communities under elevated ozone SO ISME JOURNAL LA English DT Article DE elevated ozone; functional gene; rhizosphere microbial community; wheat cultivar ID SOIL BACTERIAL COMMUNITIES; TRITICUM-AESTIVUM L.; CARBON-DIOXIDE; WINTER-WHEAT; TROPOSPHERIC OZONE; GROWTH-RESPONSES; ATMOSPHERIC CO2; TREMBLING ASPEN; SPRING WHEAT; GRAIN-YIELD AB Although the influence of ozone (O-3) on plants has been well studied in agroecosystems, little is known about the effect of elevated O-3 (eO(3)) on soil microbial functional communities. Here, we used a comprehensive functional gene array (GeoChip 3.0) to investigate the functional composition, and structure of rhizosphere microbial communities of Yannong 19 (O-3-sensitive) and Yangmai 16 (O-3-relatively sensitive) wheat (Triticum aestivum L.) cultivars under eO(3). Compared with ambient O-3 (aO(3)), eO(3) led to an increase in soil pH and total carbon (C) percentages in grain and straw of wheat plants, and reduced grain weight and soil dissolved organic carbon (DOC). Based on GeoChip hybridization signal intensities, although the overall functional structure of rhizosphere microbial communities did not significantly change by eO(3) or cultivars, the results showed that the abundance of specific functional genes involved in C fixation and degradation, nitrogen (N) fixation, and sulfite reduction did significantly (P<0.05) alter in response to eO(3) and/or wheat cultivars. Also, Yannong 19 appeared to harbor microbial functional communities in the rhizosphere more sensitive in response to eO(3) than Yangmai 16. Additionally, canonical correspondence analysis suggested that the functional structure of microbial community involved in C cycling was largely shaped by soil and plant properties including pH, DOC, microbial biomass C, C/N ratio and grain weight. This study provides new insight into our understanding of the influence of eO(3) and wheat cultivars on soil microbial communities. The ISME Journal (2013) 7, 660-671; doi:10.1038/ismej.2012.120; published online 15 November 2012 C1 [Li, Xinyu; Li, Qi; Lu, Caiyan; Wang, Jingjing; Zhang, Huiwen] Chinese Acad Sci, Inst Appl Ecol, State Key Lab Forest & Soil Ecol, Shenyang 110016, Peoples R China. [Li, Xinyu; Deng, Ye; Zhou, Jizhong; He, Zhili] Univ Oklahoma, Dept Bot & Microbiol, Inst Environm Genom, Norman, OK 73019 USA. [Zhu, Jianguo] Chinese Acad Sci, Inst Soil Sci, State Key Lab Soil & Sustainable Agr, Nanjing, Jiangsu, Peoples R China. [Zhou, Jizhong] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. [Zhou, Jizhong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP He, ZL (reprint author), Univ Oklahoma, Dept Bot & Microbiol, Inst Environm Genom, 101 David L Boren Blvd, Norman, OK 73019 USA. EM zhili.he@ou.edu OI ?, ?/0000-0002-7584-0632 FU Chinese Academy of Sciences [KZCX2-YW-QN403, KZCX2-EW-414]; International S&T Cooperation Program of China [2009DFA31110]; Ministry of the Environment, Japan [C-062]; Oklahoma Applied Research Support (OARS), Oklahoma Center for the Advancement of Science and Technology (OCAST) [AR062-034, AR11-035]; United States Department of Energy, Biological Systems Research on the Role of Microbial Communities in Carbon Cycling Program [DE-SC0004601] FX This research was supported by the Knowledge Innovation Project of the Chinese Academy of Sciences (KZCX2-YW-QN403 and KZCX2-EW-414), the International S&T Cooperation Program of China (Grant No. 2009DFA31110), and the Global Environment Research Fund by the Ministry of the Environment, Japan (Grant No. C-062), and by Oklahoma Applied Research Support (OARS), Oklahoma Center for the Advancement of Science and Technology (OCAST) through the Projects AR062-034 and AR11-035. The GeoChip development and associated computational pipelines used in this study were partially supported by the United States Department of Energy, Biological Systems Research on the Role of Microbial Communities in Carbon Cycling Program (DE-SC0004601). NR 55 TC 18 Z9 20 U1 10 U2 120 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD MAR PY 2013 VL 7 IS 3 BP 660 EP 671 DI 10.1038/ismej.2012.120 PG 12 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA 114FL UT WOS:000316726400021 PM 23151639 ER PT J AU Lunderberg, JM Nguyen-Mau, SM Richter, GS Wang, YT Dworkin, J Missiakas, DM Schneewind, O AF Lunderberg, J. Mark Nguyen-Mau, Sao-Mai Richter, G. Stefan Wang, Ya-Ting Dworkin, Jonathan Missiakas, Dominique M. Schneewind, Olaf TI Bacillus anthracis Acetyltransferases PatA1 and PatA2 Modify the Secondary Cell Wall Polysaccharide and Affect the Assembly of S-Layer Proteins SO JOURNAL OF BACTERIOLOGY LA English DT Article ID PEPTIDOGLYCAN O-ACETYLTRANSFERASE; STAPHYLOCOCCUS-AUREUS; ACETYLPEPTIDOGLYCAN ESTERASE; MOLECULAR CHARACTERIZATION; PSEUDOMONAS-AERUGINOSA; NEISSERIA-GONORRHOEAE; LYSOZYME RESISTANCE; PROTECTIVE ANTIGEN; CEREUS STRAINS; CHAIN-LENGTH AB The envelope of Bacillus anthracis encompasses a proteinaceous S-layer with two S-layer proteins (Sap and EA1). Protein assembly in the envelope of B. anthracis requires S-layer homology domains (SLH) within S-layer proteins and S-layer-associated proteins (BSLs), which associate with the secondary cell wall polysaccharide (SCWP), an acetylated carbohydrate that is tethered to peptidoglycan. Here, we investigated the contributions of two putative acetyltransferases, PatA1 and PatA2, on SCWP acetylation and S-layer assembly. We show that mutations in patA1 and patA2 affect the chain lengths of B. anthracis vegetative forms and perturb the deposition of the BslO murein hydrolase at cell division septa. The patA1 and patA2 mutants are defective for the assembly of EA1 in the envelope but retain the ability of S-layer formation with Sap. SCWP isolated from the patA1 patA2 mutant lacked acetyl moieties identified in wild-type polysaccharide and failed to associate with the SLH domains of EA1. A model is discussed whereby patA1- and patA2-mediated acetylation of SCWP enables the deposition of EA1 as well as BslO near the septal region of the B. anthracis envelope. C1 [Lunderberg, J. Mark; Nguyen-Mau, Sao-Mai; Richter, G. Stefan; Wang, Ya-Ting; Missiakas, Dominique M.; Schneewind, Olaf] Argonne Natl Lab, Howard Taylor Ricketts Lab, Argonne, IL 60439 USA. [Lunderberg, J. Mark; Nguyen-Mau, Sao-Mai; Richter, G. Stefan; Wang, Ya-Ting; Missiakas, Dominique M.; Schneewind, Olaf] Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA. [Dworkin, Jonathan] Columbia Univ, Dept Microbiol & Immunol, New York, NY USA. RP Schneewind, O (reprint author), Argonne Natl Lab, Howard Taylor Ricketts Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM oschnee@bsd.uchicago.edu FU National Institutes of Health Medical Scientist Training Program at the University of Chicago [GM07281]; National Institute of Allergy and Infectious Diseases (NIAID), Infectious Disease Branch [AI069227]; Region V Great Lakes Regional Center of Excellence in Biodefense Emerging Infectious Diseases Consortium (NIAID Award) [1-U54-AI-057153] FX J.M.L. is a trainee of the National Institutes of Health Medical Scientist Training Program at the University of Chicago (grant GM07281). This work was supported by a grant from the National Institute of Allergy and Infectious Diseases (NIAID), Infectious Disease Branch (AI069227 to O.S. and D.M.M.). We acknowledge membership within and support from the Region V Great Lakes Regional Center of Excellence in Biodefense and Emerging Infectious Diseases Consortium (NIAID Award 1-U54-AI-057153). NR 43 TC 8 Z9 8 U1 0 U2 13 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0021-9193 J9 J BACTERIOL JI J. Bacteriol. PD MAR PY 2013 VL 195 IS 5 BP 977 EP 989 DI 10.1128/JB.01274-12 PG 13 WC Microbiology SC Microbiology GA 117NY UT WOS:000316961400008 PM 23243307 ER PT J AU Meyer, B Kuehl, J Deutschbauer, AM Price, MN Arkin, AP Stahl, DA AF Meyer, Birte Kuehl, Jennifer Deutschbauer, Adam M. Price, Morgan N. Arkin, Adam P. Stahl, David A. TI Variation among Desulfovibrio Species in Electron Transfer Systems Used for Syntrophic Growth SO JOURNAL OF BACTERIOLOGY LA English DT Article ID SULFATE-REDUCING BACTERIUM; PYRUVATE-FERREDOXIN OXIDOREDUCTASE; DISSIMILATORY SULFITE REDUCTASE; D-LACTATE DEHYDROGENASE; VULGARIS HILDENBOROUGH; ESCHERICHIA-COLI; FORMATE DEHYDROGENASE; METHANOGENIC ARCHAEA; SYNTROPHOBACTER-FUMAROXIDANS; HETERODISULFIDE REDUCTASE AB Mineralization of organic matter in anoxic environments relies on the cooperative activities of hydrogen producers and consumers linked by interspecies electron transfer in syntrophic consortia that may include sulfate-reducing species (e.g., Desulfovibrio). Physiological differences and various gene repertoires implicated in syntrophic metabolism among Desulfovibrio species suggest considerable variation in the biochemical basis of syntrophy. In this study, comparative transcriptional and mutant analyses of Desulfovibrio alaskensis strain G20 and Desulfovibrio vulgaris strain Hildenborough growing syntrophically with Methanococcus maripaludis on lactate were used to develop new and revised models for their alternative electron transfer and energy conservation systems. Lactate oxidation by strain G20 generates a reduced thiol-disulfide redox pair(s) and ferredoxin that are energetically coupled to H+/CO2 reduction by periplasmic formate dehydrogenase and hydrogenase via a flavin-based reverse electron bifurcation process (electron confurcation) and a menaquinone (MQ) redox loop-mediated reverse electron flow involving the membrane-bound Qmo and Qrc complexes. In contrast, strain Hildenborough uses a larger number of cytoplasmic and periplasmic proteins linked in three intertwining pathways to couple H+ reduction to lactate oxidation. The faster growth of strain G20 in coculture is associated with a kinetic advantage conferred by the Qmo-MQ-Qrc loop as an electron transfer system that permits higher lactate oxidation rates under elevated hydrogen levels (thereby enhancing methanogenic growth) and use of formate as the main electron-exchange mediator (>70% electron flux), as opposed to the primarily hydrogen-based exchange by strain Hildenborough. This study further demonstrates the absence of a conserved gene core in Desulfovibrio that would determine the ability for a syntrophic lifestyle. C1 [Meyer, Birte; Stahl, David A.] Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. [Kuehl, Jennifer; Deutschbauer, Adam M.; Price, Morgan N.; Arkin, Adam P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Stahl, DA (reprint author), Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. EM dastahl@u.washington.edu RI Arkin, Adam/A-6751-2008; OI Arkin, Adam/0000-0002-4999-2931; Price, Morgan/0000-0002-4251-0362 FU Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work, conducted by ENIGMA-Ecosystems and Networks Integrated with Genes and Molecular Assemblies (http://enigma.lbl.gov), a Scientific Focus Area program at Lawrence Berkeley National Laboratory, was supported by the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. NR 83 TC 25 Z9 25 U1 5 U2 54 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0021-9193 J9 J BACTERIOL JI J. Bacteriol. PD MAR PY 2013 VL 195 IS 5 BP 990 EP 1004 DI 10.1128/JB.01959-12 PG 15 WC Microbiology SC Microbiology GA 117NY UT WOS:000316961400009 PM 23264581 ER PT J AU Liu, DX Zemlyanov, D Wu, TP Lobo-Lapidus, RJ Dumesic, JA Miller, JT Marshall, CL AF Liu, Dongxia Zemlyanov, Dmitry Wu, Tianpin Lobo-Lapidus, Rodrigo J. Dumesic, James A. Miller, Jeffrey T. Marshall, Christopher L. TI Deactivation mechanistic studies of copper chromite catalyst for selective hydrogenation of 2-furfuraldehyde SO JOURNAL OF CATALYSIS LA English DT Article DE Selective hydrogenation; 2-Furfuraldehyde; Furfural alcohol; Deactivation; Copper chromite; X-ray Absorption Fine Structure (XAFS); X-ray Photoelectron Spectroscopy (XPS); Biofuel ID VAPOR-PHASE HYDROGENATION; AMORPHOUS ALLOY CATALYSTS; FURFURYL ALCOHOL; NI-B; METHANE COMBUSTION; OLEFINIC GROUPS; CONVERSION; OXIDATION; XPS; KINETICS AB Deactivation mechanisms of copper chromite (CuCr2O4 center dot CuO) catalyst for vapor-phase selective hydrogenation for furfuryl alcohol have been investigated using ex situ and in situ X-ray absorption fine structure (XAFS), X-ray photon spectroscopy (XPS), and Auger Electron Spectroscopy (AES). At 200 degrees C, the catalyst steadily deactivated. One of the dominant origins of catalyst deactivation is poisoning due to strong adsorption of polymeric species formed from the reactant and/or products. Metallic Cu is identified as the active site, while loss of active Cu(l) sites due to hydrogenation is not a deactivation cause, as opposed to previous literature reported. The copper chromite catalyst showed low activity at 300 degrees C process temperature. Under this condition, the Cu particle size does not change, but Cr/Cu ratio increases by 50%, suggesting that Cr coverage of Cu sites becomes an additional cause of catalyst deactivation at this temperature, along with the poisoning deactivation mechanism at 200 degrees C. (C) 2012 Elsevier Inc. All rights reserved. C1 [Liu, Dongxia; Wu, Tianpin; Lobo-Lapidus, Rodrigo J.; Miller, Jeffrey T.; Marshall, Christopher L.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Zemlyanov, Dmitry] Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA. [Dumesic, James A.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. RP Marshall, CL (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM marshall@anl.gov RI BM, MRCAT/G-7576-2011; Marshall, Christopher/D-1493-2015 OI Marshall, Christopher/0000-0002-1285-7648 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This material is based upon work supported as part of the Institute for Atom-efficient Chemical Transformations (IACT), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Use of the Advanced Photon Source is supported by the U.S. Department of Energy, Office of Science, and 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 58 TC 41 Z9 43 U1 8 U2 125 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD MAR PY 2013 VL 299 BP 336 EP 345 DI 10.1016/j.jcat.2012.10.026 PG 10 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA 114WY UT WOS:000316774900034 ER PT J AU Koven, CD Riley, WJ Stern, A AF Koven, Charles D. Riley, William J. Stern, Alex TI Analysis of Permafrost Thermal Dynamics and Response to Climate Change in the CMIP5 Earth System Models SO JOURNAL OF CLIMATE LA English DT Article ID LAND-SURFACE SCHEME; CARBON RELEASE; ACTIVE LAYER; SOIL; TEMPERATURE; FEEDBACK; CYCLE; GCM; REPRESENTATION; SIMULATION AB The authors analyze global climate model predictions of soil temperature [from the Coupled Model Intercomparison Project phase 5 (CMIP5) database] to assess the models' representation of current-climate soil thermal dynamics and their predictions of permafrost thaw during the twenty-first century. The authors compare the models' predictions with observations of active layer thickness, air temperature, and soil temperature and with theoretically expected relationships between active layer thickness and air temperature annualmean- and seasonal-cycle amplitude. Models show a wide range of current permafrost areas, active layer statistics (cumulative distributions, correlations with mean annual air temperature, and amplitude of seasonal air temperature cycle), and ability to accurately model the coupling between soil and air temperatures at high latitudes. Many of the between-model differences can be traced to differences in the coupling between either near-surface air and shallow soil temperatures or shallow and deeper (1 m) soil temperatures, which in turn reflect differences in snow physics and soil hydrology. The models are compared with observational datasets to benchmark several aspects of the permafrost-relevant physics of the models. The CMIP5 models following multiple representative concentration pathways (RCP) show a wide range of predictions for permafrost loss: 2%-66% for RCP2.6, 15%-87% for RCP4.5, and 30%-99% for RCP8.5. Normalizing the amount of permafrost loss by the amount of high-latitude warming in the RCP4.5 scenario, the models predict an absolute loss of 1.6 +/- 0.7 million km(2) permafrost per 1 degrees C high-latitude warming, or a fractional loss of 6%-29% degrees C-1 C1 [Koven, Charles D.; Riley, William J.; Stern, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Koven, CD (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 50-4037, Berkeley, CA 94720 USA. EM cdkoven@lbl.gov RI Riley, William/D-3345-2015; Koven, Charles/N-8888-2014 OI Riley, William/0000-0002-4615-2304; Koven, Charles/0000-0002-3367-0065 FU Office of Biological and Environmental Research, Office of Science, U.S. Department of Energy [DE-AC02-05CH11231] FX This research was supported by the Director of the Office of Biological and Environmental Research, Office of Science, U.S. Department of Energy, under Contract DE-AC02-05CH11231 as part of the Regional and Global Climate Modeling Program (RGCM). We acknowledge the World Climate Research Programme's Working Group on Coupled Modelling, which is responsible for CMIP, and we thank the climate modeling groups (listed in Table 1 of this paper) for producing and making available their model output. Thanks to Igor Aleinov, Eleanor Burke, Stefan Hagemann, Masahiro Hosaka, Weiping Li, Chris Milly, Kazuyuki Saito, Diana Verseghy, and Evgeny Volodin for information on the model structures reported in Table 1. For CMIP the U. S. Department of Energy's Program for Climate Model Diagnosis and Intercomparison provided coordinating support and led development of software infrastructure in partnership with the Global Organization for Earth System Science Portals. Thanks to Vladimir Romanovsky for helpful discussion and for sharing IPY-TSP data and to Andrew Slater and David Lawrence for helpful discussion. NR 51 TC 75 Z9 76 U1 2 U2 66 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 J9 J CLIMATE JI J. Clim. PD MAR PY 2013 VL 26 IS 6 BP 1877 EP 1900 DI 10.1175/JCLI-D-12-00228.1 PG 24 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 112UV UT WOS:000316620500003 ER PT J AU Wang, Y Fan, X Wang, J Gonzalez-Diaz, D Chen, H Chen, J Li, Y Camsonne, A Chen, JP Gao, H Meziane, M AF Wang, Y. Fan, X. Wang, J. Gonzalez-Diaz, D. Chen, H. Chen, J. Li, Y. Camsonne, A. Chen, J. -P. Gao, H. Meziane, M. TI A MRPC prototype for SOLID-TOF in JLab SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Particle identification methods; Gaseous detectors; Instrumentation and methods for time-of-flight (TOF) spectroscopy ID RESISTIVE PLATE CHAMBERS; MULTIGAP RPC; ALICE TOF; PERFORMANCE; TECHNOLOGY AB A prototype of Multi-gap Resistive Plate Chamber (MRPC) for the future SoLID time of flight system at JLab has been developed. The counter, trapezoidal in shape, is assembled with the newly developed low-resistive Chinese glass. It has 10 x 0.25 mm gas gaps and 11 readout strips of different lengths. The strip width is 2.5 cm with a strip-to-strip interval of 3 mm. Preliminary tests performed with cosmic-rays showed an efficiency higher than 95% and a time resolution around 50 ps. Results under diffuse/uniform irradiation performed at JLab with scattered high energy electrons showed a time resolution of 70-80 ps and over-95% efficiency up to an incoming flux of 15 kHz/cm(2). These performances meet the requirements of the new time of flight system SoLID-TOF. C1 [Wang, Y.; Fan, X.; Wang, J.; Gonzalez-Diaz, D.; Chen, H.; Chen, J.; Li, Y.] Tsinghua Univ, Dept Engn Phys, Beijing 10084, Peoples R China. [Gonzalez-Diaz, D.] Univ Zaragoza, Lab Fis Nucl & Altas Energias, E-50009 Zaragoza, Spain. [Camsonne, A.; Chen, J. -P.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Gao, H.; Meziane, M.] Duke Univ, Durham, NC 27708 USA. [Gao, H.; Meziane, M.] Triangle Univ Nucl Lab, Durham, NC 27708 USA. RP Wang, Y (reprint author), Tsinghua Univ, Dept Engn Phys, Liuqing Bldg, Beijing 10084, Peoples R China. EM yiwang@mail.tsinghua.edu.cn RI Gonzalez Diaz, Diego/K-7265-2014 OI Gonzalez Diaz, Diego/0000-0002-6809-5996 FU National Natural Science Foundation of China [11020101059, 10775082, 11275108, 11150110573]; U.S. Department of Energy [DE-FG02-03ER41231]; U.S. DOE [DE-AC05-06OR23177] FX This work is supported by the National Natural Science Foundation of China under Grant No. 11020101059, 10775082, 11275108 and 11150110573. This work is also supported by the U.S. Department of Energy under contract number DE-FG02-03ER41231. This work is partially supported by U.S. DOE Contract No. DE-AC05-06OR23177, under which Jefferson Science Association, LCC operates the Thomas Jefferson National Accelerator Facility. NR 17 TC 1 Z9 1 U1 0 U2 11 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 MAR PY 2013 VL 8 AR P03003 DI 10.1088/1748-0221/8/03/P03003 PG 12 WC Instruments & Instrumentation SC Instruments & Instrumentation GA 117ZA UT WOS:000316990700028 ER PT J AU Remillard, EM Taylor, LK Layshock, J Van Cuyk, S Omberg, KM AF Remillard, E. Marielle Taylor, Laura K. Layshock, Julie Van Cuyk, Sheila Omberg, Kristin M. TI Detecting laboratory DNA contamination using polyester-rayon wipes: A method validation study SO JOURNAL OF MICROBIOLOGICAL METHODS LA English DT Article DE Contamination; Detection limit; DNA; PCR; Robustness; Wipe ID BACILLUS-ANTHRACIS SPORES; POLYMERASE-CHAIN-REACTION; ENVIRONMENTAL-SAMPLES; RECOVERY EFFICIENCY; SURFACES AB Due to the high sensitivity of many PCR assays, extraneous target DNA in a laboratory setting can lead to false positive results. To assess the presence of extraneous DNA, many laboratories use gauze wipes to sample laboratory surfaces. The accuracy, precision, limits of detection, linearity, and robustness of a wipe test method and each associated wipe processing step were evaluated using E. coli genomic DNA. The method demonstrated a limit of detection of 108 copies of DNA, which equates to detectable surface concentration of 4.5 x 10(5) copies of DNA per area sampled. Recovery efficiency or accuracy is 22 +/- 10% resulting from a >58% loss of DNA occurring at the wipe wash step. The method is robust, performing consistently despite deliberate modifications of the protocol. (c) 2013 Elsevier B.V. All rights reserved. C1 [Remillard, E. Marielle; Taylor, Laura K.; Layshock, Julie; Van Cuyk, Sheila; Omberg, Kristin M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Omberg, KM (reprint author), Los Alamos Natl Lab, POB 1663,MS F606, Los Alamos, NM 87545 USA. EM komberg@lanl.gov RI Omberg, Kristin/I-5972-2013 FU The Department of Homeland Security (DHS) Office of Health Affairs; Department of Homeland Security FX The Department of Homeland Security (DHS) Office of Health Affairs funded this work in its entirety. However, no stipulations or input were given by DHS regarding this study, including the design, analysis, documentation or submission for publication.; The authors gratefully acknowledge the Department of Homeland Security for funding this project Additionally, the authors would like to thank Eric N. Generous, Emily A. Lyon, and Zoe F. Mark for assistance in the laboratory preparing materials and participation in the inter-technician variability testing. NR 30 TC 1 Z9 1 U1 2 U2 13 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-7012 J9 J MICROBIOL METH JI J. Microbiol. Methods PD MAR PY 2013 VL 92 IS 3 BP 358 EP 365 DI 10.1016/j.mimet.2013.01.003 PG 8 WC Biochemical Research Methods; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA 111PG UT WOS:000316532600025 PM 23318551 ER PT J AU Anderson, BE Hilton, CB Giorgini, F AF Anderson, Brian E. Hilton, C. Beau Giorgini, Frank TI Equivalent circuit modeling and vibrometry measurements of the Nigerian-origin Udu Utar drum SO JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA LA English DT Article AB The Udu drum, sometimes called the water pot drum, is a traditional Nigerian instrument. Musicians who play the Udu exploit its aerophone and idiophone resonances. This paper will discuss an electrical equivalent circuit model for the Udu Utar, a modern innovation of the traditional Udu, to predict the low frequency aerophone resonances and will also present scanning laser vibrometer measurements to determine the mode shapes of the dominant idiophone resonances. These analyses not only provide an understanding of the unique sound of the Udu instrument but may also be used by instrument designers to create instruments with resonance frequencies at traditional musical intervals for the various tones produced and to create musical harmonic ratios. The information, specifically the laser vibrometry measurements, may also be useful to musicians in knowing the best places to strike the Udu to excite musical tones. (C) 2013 Acoustical Society of America. [http://dx.doi.org/10.1121/1.4789892] C1 [Anderson, Brian E.] Brigham Young Univ, Dept Phys & Astron, Acoust Res Grp, Eyring Sci Ctr N283, Provo, UT 84602 USA. [Hilton, C. Beau] Brigham Young Univ, Dept Humanities Class & Comparat Literature, Provo, UT 84602 USA. [Giorgini, Frank] Udu Inc, Freehold, NY 12431 USA. RP Anderson, BE (reprint author), Los Alamos Natl Lab, Geophys Grp EES 17, MS D446, Los Alamos, NM 87545 USA. EM bea@lanl.gov NR 11 TC 0 Z9 0 U1 0 U2 2 PU ACOUSTICAL SOC AMER AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0001-4966 J9 J ACOUST SOC AM JI J. Acoust. Soc. Am. PD MAR PY 2013 VL 133 IS 3 BP 1718 EP 1726 DI 10.1121/1.4789892 PG 9 WC Acoustics; Audiology & Speech-Language Pathology SC Acoustics; Audiology & Speech-Language Pathology GA 108NP UT WOS:000316300900062 PM 23464041 ER PT J AU Arrowsmith, SJ Taylor, SR AF Arrowsmith, Stephen J. Taylor, Steven R. TI Multivariate acoustic detection of small explosions using Fisher's combined probability test SO JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA LA English DT Article ID STATISTICS AB A methodology for the combined acoustic detection and discrimination of explosions, which uses three discriminants, is developed for the purpose of identifying weak explosion signals embedded in complex background noise. By utilizing physical models for simple explosions that are formulated as statistical hypothesis tests, the detection/discrimination approach does not require a model for the background noise, which can be highly complex and variable in practice. Fisher's Combined Probability Test is used to combine the p-values from all multivariate discriminants. This framework is applied to acoustic data from a 400 g explosion conducted at Los Alamos National Laboratory. C1 [Arrowsmith, Stephen J.] Los Alamos Natl Lab, Geophys Grp, Los Alamos, NM 87545 USA. [Taylor, Steven R.] Rocky Mt Geophys, Los Alamos, NM 87544 USA. RP Arrowsmith, SJ (reprint author), Los Alamos Natl Lab, Geophys Grp, POB 1663, Los Alamos, NM 87545 USA. EM arrows@lanl.gov; srt-rmg@comcast.net NR 7 TC 3 Z9 3 U1 2 U2 5 PU ACOUSTICAL SOC AMER AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0001-4966 J9 J ACOUST SOC AM JI J. Acoust. Soc. Am. PD MAR PY 2013 VL 133 IS 3 BP EL168 EP EL173 DI 10.1121/1.4789871 PG 6 WC Acoustics; Audiology & Speech-Language Pathology SC Acoustics; Audiology & Speech-Language Pathology GA 108NP UT WOS:000316300900004 PM 23464124 ER PT J AU Campion, MJ Brown-Shaklee, HJ Rodriguez, MA Richardson, JJ Clem, PG Ihlefeld, JF AF Campion, Michael J. Brown-Shaklee, Harlan J. Rodriguez, Mark A. Richardson, Jacob J. Clem, Paul G. Ihlefeld, Jon F. TI Crystallization Atmosphere and Substrate Effects on the Phase and Texture of Chemical Solution Deposited Strontium Niobate Thin Films SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID THERMOELECTRIC-MATERIALS; DIELECTRIC-PROPERTIES; CRYSTAL-STRUCTURE; GRAIN-ORIENTATION; ENERGY-CONVERSION; SR2NB2O7 CERAMICS; OXIDE MATERIALS; MICROSTRUCTURE; BATIO3; GROWTH AB Strontium niobate (Sr:Nb=1:1) thin films were prepared via chemical solution deposition on (001)-oriented SrTiO3, (001)p-oriented LaAlO3, (0001)-oriented sapphire, and polycrystalline alumina substrates. Crystallization in oxygen at 1000 degrees C yielded Sr2Nb2O7 films on all substrates with strong (010) orientation. Films on LaAlO3 and SrTiO3 single-crystal substrates possessed a small amount of preferred in-plane orientation, whereas films prepared on sapphire and polycrystalline alumina substrates were fiber textured. Films crystallized at 900 degrees C in a low oxygen atmosphere (similar to 1021atm pO(2)) formed a randomly oriented polycrystalline perovskite, SrNbO3 on all substrates. A similar set of films crystallized at 900 degrees C at a slightly higher oxygen partial pressure (similar to 1015atm pO2) was comprised of Sr2Nb2O7 and SrNbO3 phases, exposing the dependence of phase formation on oxygen partial pressure. When subjected to a high-temperature anneal in oxygen, the SrNbO3 phase is shown to transform into Sr2Nb2O7, however, Sr2Nb2O7 did not significantly reverse transform into SrNbO3 after annealing in low oxygen partial pressure atmospheres. C1 [Campion, Michael J.; Brown-Shaklee, Harlan J.; Rodriguez, Mark A.; Richardson, Jacob J.; Clem, Paul G.; Ihlefeld, Jon F.] Sandia Natl Labs, Mat Sci & Engn Ctr, Albuquerque, NM 87185 USA. RP Ihlefeld, JF (reprint author), Sandia Natl Labs, Mat Sci & Engn Ctr, POB 5800, Albuquerque, NM 87185 USA. EM jihlefe@sandia.gov RI Richardson, Jacob/B-7535-2009; Ihlefeld, Jon/B-3117-2009 OI Richardson, Jacob/0000-0003-2733-9736; FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors wish to acknowledge the technical assistance of James Griego and Cynthia Edney with X-ray diffraction measurements, Bonnie B. McKenzie for scanning electron microscopy imaging, and Dr. Nancy Missert for access to the Philips MPD instrument. The authors thank Dr. Geoff Brennecka for his critical review of this manuscript. This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories. 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 55 TC 2 Z9 2 U1 2 U2 44 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD MAR PY 2013 VL 96 IS 3 BP 743 EP 749 DI 10.1111/jace.12193 PG 7 WC Materials Science, Ceramics SC Materials Science GA 112DJ UT WOS:000316572000012 ER PT J AU Wilkerson, KR Smith, JD Sander, TP Hemrick, JG AF Wilkerson, K. R. Smith, J. D. Sander, T. P. Hemrick, J. G. TI Solid Solution Effects on the Thermal Properties in the MgAl2O4-MgGa2O4 System SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID ANGLE-SPINNING NMR; CATION DISORDER; MGAL2O4 SPINEL; AL-27 AB Solid solution effects on thermal conductivity within the MgOAl2O3Ga2O3 system were studied. Samples with systematically varied additions of MgGa2O4MgAl2O4 were prepared and the laser flash technique was used to determine thermal diffusivity at temperatures between 200 degrees C and 1300 degrees C. Heat capacity as a function of temperature from room temperature to 800 degrees C was also determined using differential scanning calorimetry (DSC). Solid solution in the MgAl2O4MgGa2O4 system decreases the thermal conductivity up to 1000 degrees C. At 200 degrees C thermal conductivity decreased 24% with a 5mol% addition of MgGa2O4 to the system. At 1000 degrees C, the thermal conductivity decreased 13% with a 5mol% addition. Steady-state calculations showed a 12.5% decrease in heat flux with 5mol% MgGa2O4 considered across a 12inch thickness. C1 [Wilkerson, K. R.; Smith, J. D.; Sander, T. P.] Missouri Univ Sci & Technol, Rolla, MO 65409 USA. [Hemrick, J. G.] Oak Ridge Natl Lab, Mech Properties & Mech Grp, Oak Ridge, TN 37831 USA. RP Wilkerson, KR (reprint author), Missouri Univ Sci & Technol, Rolla, MO 65409 USA. EM krowb4@mst.edu FU Industrial Technologic Program, U.S. Department of Energy [14954] FX The authors thank Eric Bohannan for his support and assistance with collecting and analysis of the XRD data. Financial support was by the Industrial Technologic Program, U.S. Department of Energy, under award number CPS Agreement #14954. NR 33 TC 8 Z9 8 U1 2 U2 26 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD MAR PY 2013 VL 96 IS 3 BP 859 EP 866 DI 10.1111/jace.12125 PG 8 WC Materials Science, Ceramics SC Materials Science GA 112DJ UT WOS:000316572000031 ER PT J AU Douglas, EA Bielejec, E Frenzer, P Yates, BR Pearton, SJ Lo, CF Liu, L Kang, TS Ren, F AF Douglas, Erica A. Bielejec, Edward Frenzer, Patrick Yates, Bradley R. Pearton, Stephen J. Lo, Chien-Fong Liu, Lu Kang, Tsung-Sheng Ren, Fan TI Effects of 2 MeV Ge+ irradiation on AlGaN/GaN high electron mobility transistors SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B LA English DT Article ID ENERGY PROTON IRRADIATION; N-GAN; DEFECTS; HEMTS; IMPLANTATION; DEGRADATION; MGO; DC AB The dc characteristics of AlGaN/GaN high electron mobility transistors (HEMTs) were measured before and after irradiation with 2 MeV Ge+ ions at doses from 5 x 10(10) to 5 x 10(12) cm(-2). The drain current, gate leakage current, and transconductance decreased monotonically with dose, while the drain-source resistance increased to a much greater extent than observed previously for proton irradiation of similar devices. The data are consistent with a strong decrease in electron concentration in the HEMT channel. During off-state electrical stressing of AlGaN/GaN HEMTs, the typical critical voltage for unirradiated devices was similar to 13 V. By sharp contrast, no critical voltage was detected for proton irradiated HEMTs up to 35 V, indicating that the Ge irradiation had a strong influence on the electric field distribution near the gate electrode. (C) 2013 American Vacuum Society. [http://dx.doi.org/10.1116/1.4792370] C1 [Douglas, Erica A.; Bielejec, Edward] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Frenzer, Patrick; Yates, Bradley R.; Pearton, Stephen J.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Lo, Chien-Fong; Liu, Lu; Kang, Tsung-Sheng; Ren, Fan] Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. RP Douglas, EA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RI LIU, LU/H-2307-2013; Douglas, Erica/J-3732-2014 OI LIU, LU/0000-0001-7256-3775; Douglas, Erica/0000-0003-1873-0223 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; HDTRA [1-11-1-0020] 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. The work at UF was supported by HDTRA under contract U.S. DOD HDTRA Grant No. 1-11-1-0020 and an AFOSR MURI monitored by Jim Hwang. NR 27 TC 2 Z9 2 U1 0 U2 20 PU A V S AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 1071-1023 J9 J VAC SCI TECHNOL B JI J. Vac. Sci. Technol. B PD MAR PY 2013 VL 31 IS 2 AR 021205 DI 10.1116/1.4792370 PG 4 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Physics, Applied SC Engineering; Science & Technology - Other Topics; Physics GA 117SG UT WOS:000316972800021 ER PT J AU Liu, L Lo, CF Xi, YY Wang, YX Ren, F Pearton, SJ Kim, HY Kim, J Fitch, RC Walker, DE Chabak, KD Gillespie, JK Tetlak, SE Via, GD Crespo, A Kravchenko, II AF Liu, Lu Lo, Chien-Fong Xi, Yuyin Wang, Yuxi Ren, Fan Pearton, Stephen J. Kim, Hong-Yeol Kim, Jihyun Fitch, Robert C. Walker, Dennis E., Jr. Chabak, Kelson D. Gillespie, James K. Tetlak, Stephen E. Via, Glen D. Crespo, Antonio Kravchenko, Ivan I. TI Dependence on proton energy of degradation of AlGaN/GaN high electron mobility transistors SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B LA English DT Article ID IRRADIATION; RADIATION; DEVICES AB The effects of proton irradiation energy on dc, small signal, and large signal rf characteristics of AlGaN/GaN high electron mobility transistors (HEMTs) were investigated. AlGaN/GaN HEMTs were irradiated with protons at fixed fluence of 5 x 10(15)/cm(2) and energies of 5, 10, and 15 MeV. Both dc and rf characteristics revealed more degradation at lower irradiation energy, with reductions of maximum transconductance of 11%, 22%, and 38%, and decreases in drain saturation current of 10%, 24%, and 46% for HEMTs exposed to 15, 10, and 5 MeV protons, respectively. The increase in device degradation with decreasing proton energy is due to the increase in linear energy transfer and corresponding increase in nonionizing energy loss with decreasing proton energy in the active region of the HEMTs. After irradiation, both subthreshold drain leakage current and reverse gate current decreased more than 1 order of magnitude for all samples. The carrier removal rate was in the range 121-336 cm(-1) over the range of proton energies employed in this study. (C) 2013 American Vacuum Society. [http://dx.doi.org/10.1116/1.4788904] C1 [Liu, Lu; Lo, Chien-Fong; Xi, Yuyin; Wang, Yuxi; Ren, Fan] Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. [Pearton, Stephen J.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Kim, Hong-Yeol; Kim, Jihyun] Korea Univ, Dept Chem & Biol Engn, Seoul 136713, South Korea. [Fitch, Robert C.; Walker, Dennis E., Jr.; Chabak, Kelson D.; Gillespie, James K.; Tetlak, Stephen E.; Via, Glen D.; Crespo, Antonio] USAF, Sensors Directorate, Res Lab, Wright Patterson AFB, OH 45433 USA. [Kravchenko, Ivan I.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA. RP Liu, L (reprint author), Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. EM fren@che.ufl.edu RI LIU, LU/H-2307-2013; Kim, Jihyun/F-6940-2013; Kravchenko, Ivan/K-3022-2015 OI LIU, LU/0000-0001-7256-3775; Kravchenko, Ivan/0000-0003-4999-5822 FU U.S. DOD HDTRA [1-11-1-0020]; Office of Basic Energy Sciences, U.S. Department of Energy FX The work performed at UF was supported by an U.S. DOD HDTRA Grant No. 1-11-1-0020, monitored by James Reed and an AFOSR MURI monitored by James Huang. 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, U.S. Department of Energy. NR 21 TC 19 Z9 19 U1 2 U2 17 PU A V S AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 1071-1023 J9 J VAC SCI TECHNOL B JI J. Vac. Sci. Technol. B PD MAR PY 2013 VL 31 IS 2 AR 022201 DI 10.1116/1.4788904 PG 7 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Physics, Applied SC Engineering; Science & Technology - Other Topics; Physics GA 117SG UT WOS:000316972800043 ER PT J AU Palade, LI Reimanis, IE Graham, AL Gottlieb, M AF Palade, Liviu Iulian Reimanis, Ivar E. Graham, Alan L. Gottlieb, Moshe TI Linear Viscoelastic Behaviour of Highly Crosslinked Silica Reinforced Poly(dimethyl-siloxane) Rubbers SO MATERIALE PLASTICE LA English DT Article DE highly crosslinked siloxane elastomers; linear viscoelasticity; time-temperature superposition; silica filler ID TIME-TEMPERATURE SUPERPOSITION; DYNAMIC MECHANICAL-BEHAVIOR; POLY(DIMETHYLSILOXANE) NETWORKS; TERMINAL DISPERSIONS; SEGMENTAL RELAXATION; AMORPHOUS POLYMERS; FILLED RUBBER; POLYDIMETHYLSILOXANE; MODEL; CRYSTALLIZATION AB The thermo-mechanical behavior of silica-reinforced crosslinked elastomers has been examined by conducting shear thermorheological experiments and microstructural evaluation on two series of randomly crosslinked poly(dimethyl-siloxane) (PDMS). For all the sample's studied here it was found that due to the featureless mechanical spectrum, the time temperature superposition (TTS) principle could not be applied to expand the accessible frequency range by the construction of master curves. Characterization of the filler particles before and after their inclusion into the PDMS matrix was conducted by dynamic light scattering (DLS) and transmission electron microscopy (TEM). These observations are discussed with respect to recent evidence that particle clustering may occur in non-crosslinked systems. Finally, short time high temperature aging (up to 30 hrs) experiments were observed not to influence the viscoelastic behaviour. C1 [Palade, Liviu Iulian; Reimanis, Ivar E.] Colorado Sch Mines, George S Ansell Dept Met & Mat Engn, Golden, CO 80401 USA. [Graham, Alan L.] Los Alamos Natl Lab, Inst Multiscale Mat Studies, Los Alamos, NM 87545 USA. [Gottlieb, Moshe] Ben Gurion Univ Negev, Dept Chem Engn, IL-84105 Beer Sheva, Israel. RP Palade, LI (reprint author), Colorado Sch Mines, George S Ansell Dept Met & Mat Engn, Golden, CO 80401 USA. EM liviu-iulian.palade@insa-lyon.fr FU Infrastructure Research Program of the Israel MOST FX Moshe Gottlieb acknowledges the financial support from the Infrastructure Research Program of the Israel MOST. The authors gratefully acknowledge Dr. C. W Sandoval from Los Alamos Natl. Lab for the sample preparation, Dr. J. Lenhart from Colorado School of Mines, for his help for the light diffusion measurements and Dr. M. K. Morphew from the University of Colorado at Boulder for the sample staining procedure. Prof. J. R. Dorgan, from Colorado School of Mines, is also gratefully acknowledged for making his experimental facilities available to us. NR 52 TC 3 Z9 3 U1 1 U2 12 PU CHIMINFORM DATA S A PI BUCHAREST PA CALEA PLEVNEI NR 139, SECTOR 6, BUCHAREST R-77131, ROMANIA SN 0025-5289 J9 MATER PLAST JI Mater. Plast. PD MAR PY 2013 VL 50 IS 1 BP 1 EP 7 PG 7 WC Materials Science, Multidisciplinary SC Materials Science GA 118KS UT WOS:000317025000001 ER PT J AU Perry, JJP Tainer, JA AF Perry, J. Jefferson P. Tainer, John A. TI Developing advanced X-ray scattering methods combined with crystallography and computation SO METHODS LA English DT Article DE SAXS; Crystallography; High-throughput; In-solution; Screening; Protein interaction ID SMALL-ANGLE SCATTERING; NORMAL-MODE ANALYSIS; STRAND-BREAK REPAIR; INTRINSICALLY DISORDERED PROTEINS; ELECTRON-MICROSCOPY; DNA-REPAIR; BIOLOGICAL MACROMOLECULES; STRUCTURAL BIOLOGY; NEUTRON-SCATTERING; FLEXIBLE PROTEINS AB The extensive use of small angle X-ray scattering (SAXS) over the last few years is rapidly providing new insights into protein interactions, complex formation and conformational states in solution. This SAXS methodology allows for detailed biophysical quantification of samples of interest. Initial analyses provide a judgment of sample quality, revealing the potential presence of aggregation, the overall extent of folding or disorder, the radius of gyration, maximum particle dimensions and oligomerization state. Structural characterizations include ab initio approaches from SAXS data alone, and when combined with previously determined crystal/NMR, atomistic modeling can further enhance structural solutions and assess validity. This combination can provide definitions of architectures, spatial organizations of protein domains within a complex, including those not determined by crystallography or NMR, as well as defining key conformational states of a protein interaction. SAXS is not generally constrained by macromolecule size, and the rapid collection of data in a 96-well plate format provides methods to screen sample conditions. This includes screening for co-factors, substrates, differing protein or nucleotide partners or small molecule inhibitors, to more fully characterize the variations within assembly states and key conformational changes. Such analyses may be useful for screening constructs and conditions to determine those most likely to promote crystal growth of a complex under study. Moreover, these high throughput structural determinations can be leveraged to define how polymorphisms affect assembly formations and activities. This is in addition to potentially providing architectural characterizations of complexes and interactions for systems biology-based research, and distinctions in assemblies and interactions in comparative genomics. Thus, SAXS combined with crystallography/NMR and computation provides a unique set of tools that should be considered as being part of one's repertoire of biophysical analyses, when conducting characterizations of protein and other macromolecular interactions. (C) 2013 Elsevier Inc. All rights reserved. C1 [Perry, J. Jefferson P.; Tainer, John A.] Scripps Res Inst, Dept Integrat Struct & Computat Biol, La Jolla, CA 92037 USA. [Perry, J. Jefferson P.; Tainer, John A.] Scripps Res Inst, Inst Chem Biol, La Jolla, CA 92037 USA. [Perry, J. Jefferson P.] Amrita Univ Amritapuri, Sch Biotechnol, Kollam, Kerala, India. [Tainer, John A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Perry, JJP (reprint author), Scripps Res Inst, Dept Integrat Struct & Computat Biol, La Jolla, CA 92037 USA. EM jjperry@scripps.edu; jat@scripps.edu FU NIH [AR059968, CA92584, GM105404, GM046312]; DOE grant IDAT FX We would like to thank Ashley J. Pratt (Scripps) for help with generating figures and critical reading of the manuscript, Scott Classen (LBNL) for help with the schematic of the SAXS end station and Kevin Dyer for remote SAXS data collection. The authors work was supported by NIH grant AR059968 to JJPP, and NIH grants CA92584, GM105404 and GM046312, and DOE grant IDAT to JAT. NR 91 TC 11 Z9 11 U1 0 U2 34 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1046-2023 J9 METHODS JI Methods PD MAR 1 PY 2013 VL 59 IS 3 BP 363 EP 371 DI 10.1016/j.ymeth.2013.01.005 PG 9 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 117UM UT WOS:000316978600011 PM 23376408 ER PT J AU Sharma, R De Vleesschauwer, D Sharma, MK Ronald, PC AF Sharma, Rita De Vleesschauwer, David Sharma, Manoj K. Ronald, Pamela C. TI Recent Advances in Dissecting Stress-Regulatory Crosstalk in Rice SO MOLECULAR PLANT LA English DT Review DE abiotic; biotic; crosstalk; defense response; hormone; systems biology; stress ID MAP KINASE GENE; SYSTEMIC ACQUIRED-RESISTANCE; CONFERS SUBMERGENCE TOLERANCE; SYRINGAE PV. TOMATO; ABSCISIC-ACID; DISEASE-RESISTANCE; ABIOTIC STRESS; SALICYLIC-ACID; ARABIDOPSIS-THALIANA; TRANSCRIPTION FACTORS AB The XA21, NH1, and SUB1A genes control the rice response to biotic and abiotic stresses. Interactomics and computational network analysis of these genes led to identification of shared signaling components. Together, these shape the outcome of stress crosstalk by modulating hormone signaling and cellular energy homeostasis.Biotic and abiotic stresses impose a serious limitation on crop productivity worldwide. Prior or simultaneous exposure to one type of stress often affects the plant response to other stresses, indicating extensive overlap and crosstalk between stress-response signaling pathways. Systems biology approaches that integrate large genomic and proteomic data sets have facilitated identification of candidate genes that govern this stress-regulatory crosstalk. Recently, we constructed a yeast two-hybrid map around three rice proteins that control the response to biotic and abiotic stresses, namely the immune receptor XA21, which confers resistance to the Gram-negative bacterium, Xanthomonas oryzae pv. oryzae; NH1, the rice ortholog of NPR1, a key regulator of systemic acquired resistance; and the ethylene-responsive transcription factor, SUB1A, which confers tolerance to submergence stress. These studies coupled with transcriptional profiling and co-expression analyses identified a suite of proteins that are positioned at the interface of biotic and abiotic stress responses, including mitogen-activated protein kinase 5 (OsMPK5), wall-associated kinase 25 (WAK25), sucrose non-fermenting-1-related protein kinase-1 (SnRK1), SUB1A binding protein 23 (SAB23), and several WRKY family transcription factors. Emerging evidence suggests that these genes orchestrate crosstalk between biotic and abiotic stresses through a variety of mechanisms, including regulation of cellular energy homeostasis and modification of synergistic and/or antagonistic interactions between the stress hormones salicylic acid, ethylene, jasmonic acid, and abscisic acid. C1 [Sharma, Rita; De Vleesschauwer, David; Sharma, Manoj K.; Ronald, Pamela C.] Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA. [Sharma, Rita; De Vleesschauwer, David; Sharma, Manoj K.; Ronald, Pamela C.] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA. [Sharma, Rita; Sharma, Manoj K.; Ronald, Pamela C.] Joint BioEnergy Inst, Emeryville, CA 94710 USA. [De Vleesschauwer, David] Univ Ghent, Fac Biosci Engn, Phytopathol Lab, B-9000 Ghent, Belgium. [Ronald, Pamela C.] Kyung Hee Univ, Dept Plant Mol Syst Biotechnol, Yongin 446701, South Korea. [Ronald, Pamela C.] Kyung Hee Univ, Crop Biotech Inst, Yongin 446701, South Korea. RP Ronald, PC (reprint author), Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA. EM pcronald@ucdavis.edu RI De Vleesschauwer, David/L-9126-2014 OI De Vleesschauwer, David/0000-0002-1992-0734 FU Office of Biological and Environmental Research of the United States DOE [DE-AC0205CH11231]; United States Department of Agriculture National Institute of Food and Agriculture [2011-67009-30153]; Research Foundation Flanders (FWO-Vlaanderen) FX Financial support was provided by the Office of Biological and Environmental Research of the United States DOE contract no. DE-AC0205CH11231 to the Joint BioEnergy Institute, the United States Department of Agriculture National Institute of Food and Agriculture agreement No. 2011-67009-30153 to P. C. R, and a postdoctoral fellowship of the Research Foundation Flanders (FWO-Vlaanderen) to D.D.V. NR 114 TC 39 Z9 40 U1 4 U2 118 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1674-2052 J9 MOL PLANT JI Mol. Plant. PD MAR PY 2013 VL 6 IS 2 BP 250 EP 260 DI 10.1093/mp/sss147 PG 11 WC Biochemistry & Molecular Biology; Plant Sciences SC Biochemistry & Molecular Biology; Plant Sciences GA 118EN UT WOS:000317006000004 PM 23292878 ER PT J AU Chen, XW Vega-Sanchez, ME Verhertbruggen, Y Chiniquy, D Canlas, PE Fagerstrom, A Prak, L Christensen, U Oikawa, A Chern, M Zuo, SM Lin, F Auer, M Willats, WGT Bartley, L Harholt, J Scheller, HV Ronald, PC AF Chen, Xuewei Vega-Sanchez, Miguel E. Verhertbruggen, Yves Chiniquy, Dawn Canlas, Patrick E. Fagerstrom, Alexandra Prak, Lina Christensen, Ulla Oikawa, Ai Chern, Mawsheng Zuo, Shimin Lin, Fan Auer, Manfred Willats, William G. T. Bartley, Laura Harholt, Jesper Scheller, Henrik V. Ronald, Pamela C. TI Inactivation of OsIRX10 Leads to Decreased Xylan Content in Rice Culm Cell Walls and Improved Biomass Saccharification SO MOLECULAR PLANT LA English DT Letter ID ARABIDOPSIS; GLYCOSYLTRANSFERASES; GRASSES C1 [Chen, Xuewei; Chiniquy, Dawn; Canlas, Patrick E.; Chern, Mawsheng; Zuo, Shimin; Bartley, Laura; Ronald, Pamela C.] Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA. [Chen, Xuewei; Chiniquy, Dawn; Canlas, Patrick E.; Chern, Mawsheng; Zuo, Shimin; Bartley, Laura; Ronald, Pamela C.] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA. [Chen, Xuewei; Vega-Sanchez, Miguel E.; Verhertbruggen, Yves; Chiniquy, Dawn; Canlas, Patrick E.; Prak, Lina; Christensen, Ulla; Oikawa, Ai; Chern, Mawsheng; Auer, Manfred; Bartley, Laura; Scheller, Henrik V.; Ronald, Pamela C.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Chen, Xuewei] Sichuan Agr Univ Wenjiang, Rice Res Inst, Chengdu 611130, Peoples R China. [Vega-Sanchez, Miguel E.; Verhertbruggen, Yves; Prak, Lina; Christensen, Ulla; Oikawa, Ai; Auer, Manfred; Scheller, Henrik V.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Fagerstrom, Alexandra; Willats, William G. T.; Harholt, Jesper] Univ Copenhagen, Fac Sci, Dept Plant & Environm Sci, DK-1871 Frederiksberg, Denmark. [Lin, Fan; Bartley, Laura] Univ Oklahoma, Dept Bot & Microbiol, Norman, OK 73019 USA. [Scheller, Henrik V.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. RP Ronald, PC (reprint author), Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA. EM pcronald@ucdavis.edu RI Harholt, Jesper/F-6865-2014; Scheller, Henrik/A-8106-2008; OI Harholt, Jesper/0000-0002-7984-0066; Scheller, Henrik/0000-0002-6702-3560; Bartley, Laura/0000-0001-8610-7551; Verhertbruggen, Yves/0000-0003-4114-5428; Willats, William/0000-0003-2064-4025 NR 11 TC 18 Z9 19 U1 0 U2 14 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 1674-2052 EI 1752-9867 J9 MOL PLANT JI Mol. Plant. PD MAR PY 2013 VL 6 IS 2 BP 570 EP 573 DI 10.1093/mp/sss135 PG 4 WC Biochemistry & Molecular Biology; Plant Sciences SC Biochemistry & Molecular Biology; Plant Sciences GA 118EN UT WOS:000317006000028 PM 23180670 ER PT J AU Pokharel, M Zhao, HZ Lukas, K Ren, ZF Opeil, C Mihaila, B AF Pokharel, Mani Zhao, Huaizhou Lukas, Kevin Ren, Zhifeng Opeil, Cyril Mihaila, Bogdan TI Phonon drag effect in nanocomposite FeSb2 SO MRS COMMUNICATIONS LA English DT Article ID THERMOELECTRIC-POWER AB We study the temperature dependence of thermoelectric transport properties of four FeSb2 nanocomposite samples with different grain sizes. The comparison of the single crystals and nanocomposites of varying grain sizes indicates the presence of substantial phonon drag effects in this system contributing to a large Seebeck coefficient at low temperature. As the grain size decreases, the increased phonon scattering at the grain boundaries leads to a suppression of the phonon-drag effect, resulting in a much smaller peak value of the Seebeck coefficient in the nanostructured bulk materials. As a consequence, the ZT values are not improved significantly even though the thermal conductivity is drastically reduced. C1 [Pokharel, Mani; Zhao, Huaizhou; Lukas, Kevin; Ren, Zhifeng; Opeil, Cyril] Boston Coll, Dept Phys, Chestnut Hill, MA 02467 USA. [Mihaila, Bogdan] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Pokharel, M (reprint author), Boston Coll, Dept Phys, Chestnut Hill, MA 02467 USA. EM pokharem@bc.edu RI Mihaila, Bogdan/D-8795-2013; Ren, Zhifeng/B-4275-2014 OI Mihaila, Bogdan/0000-0002-1489-8814; FU Trustees of Boston College; Department of Defense, United States Air Force Office of Scientific Research, Multi-University Research Initiative (MURI) Program [FA9550-10-1-0533] FX The authors would like to thank J. Heremans, K. Kempa, and R. Farrell, S. J. for helpful discussions and comments on the manuscript. C.O. acknowledges financial support from the Trustees of Boston College. We gratefully acknowledge funding for this work by the Department of Defense, United States Air Force Office of Scientific Research, Multi-University Research Initiative (MURI) Program under Contract No. FA9550-10-1-0533. NR 34 TC 10 Z9 10 U1 3 U2 40 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 2159-6859 J9 MRS COMMUN JI MRS Commun. PD MAR PY 2013 VL 3 IS 1 BP 31 EP 36 DI 10.1557/mrc.2013.7 PG 6 WC Materials Science, Multidisciplinary SC Materials Science GA 114SA UT WOS:000316761500003 ER PT J AU Bahn, CB Bakhtiari, S Park, J Majumdar, S AF Bahn, Chi Bum Bakhtiari, Sasan Park, Jangyul Majumdar, Saurin TI Manufacturing of representative axial stress corrosion cracks in tube specimens for eddy current testing SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article AB A crack manufacturing method is proposed for producing axial outer-diameter stress corrosion cracking (ODSCC) in Alloy 600 steam generator tube specimens. The process can be conducted at ambient conditions and, unlike conventional methods, it does not require complicated facilities. Eddy current testing and destructive examination data for the axial ODSCC specimens were compared with the available field crack data to determine whether those SCC specimens are representative in accordance with an existing industry guideline. Based on the results of our investigations, it was determined that the proposed method could be used to manufacture representative axial ODSCC in Alloy 600 tube specimens. (c) 2012 Elsevier B.V. All rights reserved. C1 [Bahn, Chi Bum; Bakhtiari, Sasan; Park, Jangyul; Majumdar, Saurin] Argonne Natl Lab, Lemont, IL 60439 USA. RP Bahn, CB (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Lemont, IL 60439 USA. EM bahn@anl.gov FU U.S. NRC FX Authors are thankful to Charles Harris, Ken Karwoski, and Emmett Murphy of U.S. Nuclear Regulatory Commission (NRC) and Helen Cothron and Steve Swilley of Electric Power Research Institute (EPRI). This work is supported by U.S. NRC. NR 19 TC 2 Z9 2 U1 0 U2 14 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 MAR PY 2013 VL 256 BP 38 EP 44 DI 10.1016/j.nucengdes.2012.11.012 PG 7 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 111LM UT WOS:000316522800004 ER PT J AU Strydom, G Gougar, HD AF Strydom, Gerhard Gougar, Hans D. TI Preliminary reactor physics assessment of the HTR module with 14% enriched UCO fuel SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article ID PEBBLE-BED REACTOR; DESIGN; OPTIMIZATION; PLANT AB The high temperature reactor (HTR) Module (Lohnert, 1990) is a graphite-moderated, helium cooled pebble bed design that has been extensively used as a reference template for the former South African (Matzner, 2004) and current Chinese (Zhang et al., 2009) HTR programs. This design utilizes spherical fuel elements packed into a dynamic pebble bed, consisting of tri-structural isotropic (TRISO) coated uranium oxide (UO2) 500 mu m fuel kernels with a U-235 enrichment of 7.8% and a heavy metal loading of 7 g per pebble. This fuel type was previously qualified for use in Germany for pebble bed HTRs, as well as undergoing re-qualification in South Africa for the PBMR project. It is also the fuel type being tested for use in the high temperature reactor (HTR-PM) under construction in China. In the United States, however, a different TRISO fuel form is the subject of a qualification program. The U.S. experience with HTRs has been focused upon the batch-fueled prismatic reactor in which TRISO particles are embedded in cylindrical compacts and stacked inside the graphite blocks which comprise the core. Under this type of operating regime, a smaller TRISO with a different composition and enrichment performs better than the fuel historically used in PBRs. Fuel kernels and compacting techniques more suited to prismatic core duty are currently being developed and qualified under the U.S. Department of Energy's Advanced Gas Reactor (AGR) fuel development program and in support of the Next Generation Nuclear Plant project. Interest in the pebble bed concept remains high, however, and a study was undertaken by the authors to assess the viability of using AGR fuel in a pebble bed reactor. Using the German HTR Module as the reference plant, key neutronic and thermal-hydraulic parameters were compared between the nominal design and one fueled with the fuel that is the focus of the AGR program. Seven cases, varying the total heavy metal loading and number of fuel passes, were analyzed, and recommendations are made for achieving a feasible UCO-fueled HTR Module design from a reactor physics point of view. The PEBBED-THERMIX code (Gougar et al., 2010b), developed specifically for the analysis of pebble bed HTRs, was used to compare the coupled neutronic and thermal fluid performance of the two fuel particle designs. For seven variations on the fuel loading scheme, comparisons were made of steady state core multiplication factor (k-eff) at a specified burnup, control rod worths, power and flux profiles, fuel and moderator temperatures, and power peaking factors. Also analyzed were the maximum fuel temperatures during a depressurized loss of forced cooling (DLOFC) event, as well as the reactivity behavior for a water/steam ingress scenario. The first three cases compared the HTR-Module fuel (Case 1) with fuel of the same UO2 TRISO particle design with enrichment increased to 14% (Case 2) and UCO TRISO fuel as described above. For these three cases the sphere heavy metal loading and average number of passes through the core remained constant at 7 g and 15 passes. The analysis of the normal operation (steady state) equilibrium results for these three cases showed that the dominant contributor to the observed variances between the HTR Module UO2 and UCO cores is the increase in the U-235 enrichment to 14%, and not the additional moderation effects of the oxygen to carbon exchange. In addition to the steady-state analyses, two important design basis accidents were also included in this study. The first was an extreme loss of forced cooling accident caused by a large double-ended guillotine break. This event is the limiting case for the fuel temperatures. The second event was the ingress of water (in the form of steam) into the core, because of a hypothetical steam generator tube rupture. The use of UCO fuel at 14% enriched (Case 3) lead to a small increase of 48 degrees C in the DLOFC peak fuel temperature to 1533 degrees C. If typical uncertainty margins between 4% and 7% are taken into account, the maximum fuel temperatures are below 1660 degrees C. However, it was also shown that only 4% of the 360,000 fuel spheres in the core have maximum temperatures above 1400 degrees C.It was also confirmed that the DLOFC fuel temperature data for Cases 2 and 3 are essentially identical, confirming that the change in enrichment is the dominant driving factor in the differences observed between Cases 1 and 3. It was also found that the 7 g heavy metal UCO fueled core is more reactive than the 7 g heavy metal UO2 fueled core for a steam ingress event (1.29% for Case 1 and 1.56% for Case 3 at 660 kg steam). However, the control rod shutdown worths for a full SCRAM were also compared for these two cases (5.16% and 4.30%, respectively), and it was concluded that an acceptable shutdown margin exists for both cases. It therefore seems feasible, from a water ingress point of view, to operate an HTR Module core design with UCO fuel enriched to 14% and loaded to 7 g heavy metal. By comparing the results for Cases 1-3, it was shown that the higher enrichment plays the dominant role in the UCO fueled core's reactivity behavior, and not the change to UCO fuel kernels. The analysis of these two accidents, together with the acceptable results obtained from the steady-state and the control rod worth analysis, provided a preliminary insight into the behavior of the UCO-fueled HTR Module design. It is important to note that a significant analysis gap still exist in evaluating the control rod worths and water ingress effects at other core conditions, for example hot and cold shutdown conditions. A final statement on the feasibility of this fuel can only be made at that point. The fuel performance of this core design was beyond the scope of this study, and care should be taken not to equate acceptable neutronics and thermal fluid behavior with acceptable levels of fission product release rates, since many more factors are involved in this aspect of fuel design. Nonetheless, this preliminary analysis suggests that the fuel being qualified by DOE for deployment in prismatic HTRs can also be used in pebble bed reactors. (c) 2012 Elsevier B.V. All rights reserved. C1 [Strydom, Gerhard; Gougar, Hans D.] INL, Idaho Falls, ID 83401 USA. RP Strydom, G (reprint author), INL, 2525N Fremont Ave, Idaho Falls, ID 83401 USA. EM gerhard.strydom@inl.gov RI Strydom, Gerhard/B-4865-2017 OI Strydom, Gerhard/0000-0002-5712-8553 FU U.S. Department of Energy Office of Nuclear Energy under DOE Idaho Operations Office [DE-AC07-05ID14517] FX This work was prepared for the U.S. Department of Energy Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07-05ID14517. The assistance of S. Sen with certain aspects of this work is appreciated. NR 24 TC 0 Z9 0 U1 1 U2 17 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 MAR PY 2013 VL 256 BP 304 EP 321 DI 10.1016/j.nucengdes.2012.08.013 PG 18 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 111LM UT WOS:000316522800031 ER PT J AU Monson, TC Ma, Q Stevens, TE Lavin, JM Leger, JL Klimov, PV Huber, DL AF Monson, Todd C. Ma, Qing Stevens, Tyler E. Lavin, Judith M. Leger, Jean L. Klimov, Paul V. Huber, Dale L. TI Implication of Ligand Choice on Surface Properties, Crystal Structure, and Magnetic Properties of Iron Nanoparticles SO PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION LA English DT Article DE X-ray absorption fine structure; iron; magnetic properties; nanoparticle ID X-RAY-ABSORPTION; FINE-STRUCTURE; ELECTRONIC-STRUCTURE; CLUSTERS; OXIDE; SPIN; OXIDATION; IFEFFIT; SPECTRA; METALS AB The behavior of iron nanoparticles is heavily influenced by their highly reactive surfaces. A better understanding of organic ligand/particle interactions must be achieved in order to synthesize iron nanoparticles with magnetic saturations (sigma sat) equivalent to bulk iron. Even when synthesized using careful, air-free chemistry techniques and ligands more weakly interacting than those often reported in the literature, the magnetic saturation of iron nanoparticles generally only approaches, but not equals, the magnetic saturation of bulk iron. Here, iron nanoparticles are synthesized using Schlenk line chemistry methods and two different weakly interacting ligands: 2,4-pentanedione and hexaethylene glycol monododecylether. These particles have saturation magnetizations slightly lower than bulk iron, which is believed to be caused by interactions between the passivating ligands and the surface of the nanoparticles. Using X-ray absorption fine structure studies, it is shown that oxidized species of iron exist at the nanoparticles' surface and can be attributed to iron/ligand interaction. The percentage of oxidized species scales with the surface to volume ratio of the nanoparticles, and therefore appears limited to the nanoparticle surface. X-ray absorption fine structure analysis also shows that the nanoparticles have an expanded crystalline lattice, which can further impact their magnetic properties. C1 [Monson, Todd C.; Stevens, Tyler E.; Lavin, Judith M.; Leger, Jean L.; Klimov, Paul V.; Huber, Dale L.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Ma, Qing] Argonne Natl Lab, Adv Photon Source, DND CAT, Northwestern Synchrotron Res Ctr, Argonne, IL 60439 USA. RP Monson, TC (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM tmonson@sandia.gov RI Huber, Dale/A-6006-2008; OI Huber, Dale/0000-0001-6872-8469; Monson, Todd/0000-0002-9782-7084 FU Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, United States Department of Energy; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; E. I. DuPont de Nemours Co.; Dow Chemical Co.; State of Illinois FX T.C.M. would like to thank the organizers and lecturers from the 2009 Advanced Photon Source XAFS School. T. C. M. would also like to thank Paula Provencio for her assistance with EDS measurements. This work was supported by the Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, United States Department of Energy. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. The DND-CAT located at the Advanced Photon Source (APS) is supported by E. I. DuPont de Nemours & Co., The Dow Chemical Co., and the State of Illinois. Use of the APS was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. NR 47 TC 2 Z9 2 U1 2 U2 26 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 0934-0866 J9 PART PART SYST CHAR JI Part. Part. Syst. Charact. PD MAR PY 2013 VL 30 IS 3 BP 258 EP 265 DI 10.1002/ppsc.201200055 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 113WO UT WOS:000316700300006 ER PT J AU Chung, S Leonard, DN Altoe, V Aloni, S De Yoreo, JJ Franzen, S AF Chung, Sungwook Leonard, Donovan N. Altoe, Virginia Aloni, Shaul De Yoreo, James J. Franzen, Stefan TI The Formation of Pd Nanocrystals from Pd2(dba)3 Microcrystals SO PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION LA English DT Article DE palladium; microcrystals; nanocrystals; transmission electron microscopy; thermal annealing ID SELF-ASSEMBLED MONOLAYERS; PALLADIUM NANOPARTICLES; RNA; CRYSTAL; SHAPE; NANOSTRUCTURES; COMPLEXES; CHEMISTRY AB As-grown platelets formed from tris-(dibenzylideneacetone) dipalladium(0) [Pd2(dba)3] precursor in the presence of Pd17 RNA are investigated before and after thermal annealing. Results show that as-grown platelets are disordered crystals of Pd2(dba)3 containing 12 nm Pd clusters and platelets grown in the absence of RNA are morphologically and structurally similar to those formed with RNA. The initially formed crystals are so sensitive to environmental variables that the degree of crystallinity can not be determined accurately by electron diffraction. X-ray crystallography on as-grown platelets gives a crystal structure consistent with Pd2(dba)3, but reveals a composition of approximate to Pd1.07(dba)3, indicating one Pd atom in Pd2(dba)3 is lost from the structure. Both electron beam and thermally induced decomposition of as-grown Pd2(dba)3 platelets having a hexagonal habit on the micrometer scale produces elemental Pd platelets having a hexagonal habit on the nanometer scale. These hexagonal platelets are composed of a partially sparse form of Pd2(dba)3 that is initially crystalline but rapidly degrades due to the loss of Pd atoms from organic ligand cages. Once released, Pd atoms aggregate to form Pd clusters, which grow and transform into well-formed Pd nanocrystals under electron-beam irradiation or through thermal annealing. C1 [Chung, Sungwook; Altoe, Virginia; Aloni, Shaul; De Yoreo, James J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Chung, Sungwook] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Leonard, Donovan N.; Franzen, Stefan] N Carolina State Univ, Dept Chem, Raleigh, NC 27695 USA. [Leonard, Donovan N.] Evans Analyt Grp, Raleigh, NC 27606 USA. [Altoe, Virginia; Aloni, Shaul; De Yoreo, James J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Chung, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM jjdeyoreo@lbl.gov; Stefan_Franzen@ncsu.edu RI Foundry, Molecular/G-9968-2014 FU W.M. Keck Foundation; Molecular Foundry, Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-AC02-05CH11231]; DARPA's program on Tip-Based Nanofabrication (TBN); Department of Chemistry of North Carolina State University; State of North Carolina FX The authors acknowledge Dr. J. Rouge, and Prof. B. Eaton for providing some of the samples of hexagonal platelets used in this study. S.F. acknowledges the W.M. Keck Foundation for support. The work was performed at the Molecular Foundry, Lawrence Berkeley National Laboratory under U.S. Department of Energy under Contract DE-AC02-05CH11231. The authors gratefully acknowledge support from DARPA's program on Tip-Based Nanofabrication (TBN). The authors wish to thank the Department of Chemistry of North Carolina State University and the State of North Carolina for funding the purchase of the Apex2 diffractometer. NR 22 TC 1 Z9 1 U1 1 U2 24 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 0934-0866 J9 PART PART SYST CHAR JI Part. Part. Syst. Charact. PD MAR PY 2013 VL 30 IS 3 BP 280 EP 286 DI 10.1002/ppsc.201200114 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 113WO UT WOS:000316700300009 ER PT J AU Mehrbod, M Mofrad, MRK AF Mehrbod, Mehrdad Mofrad, Mohammad R. K. TI Localized Lipid Packing of Transmembrane Domains Impedes Integrin Clustering SO PLOS COMPUTATIONAL BIOLOGY LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; NORMAL-MODE ANALYSIS; VINCULIN ACTIVATION; BINDING; ALPHA-IIB-BETA-3; PROTEINS; PREDICTION; COMPLEXES; EQUALITY; SEGMENT AB Integrin clustering plays a pivotal role in a host of cell functions. Hetero-dimeric integrin adhesion receptors regulate cell migration, survival, and differentiation by communicating signals bidirectionally across the plasma membrane. Thus far, crystallographic structures of integrin components are solved only separately, and for some integrin types. Also, the sequence of interactions that leads to signal transduction remains ambiguous. Particularly, it remains controversial whether the homo-dimerization of integrin transmembrane domains occurs following the integrin activation (i.e. when integrin ectodomain is stretched out) or if it regulates integrin clustering. This study employs molecular dynamics modeling approaches to address these questions in molecular details and sheds light on the crucial effect of the plasma membrane. Conducting a normal mode analysis of the intact alpha llb beta 3 integrin, it is demonstrated that the ectodomain and transmembrane-cytoplasmic domains are connected via a membrane-proximal hinge region, thus merely transmembrane-cytoplasmic domains are modeled. By measuring the free energy change and force required to form integrin homo-oligomers, this study suggests that the beta-subunit homo-oligomerization potentially regulates integrin clustering, as opposed to alpha-subunit, which appears to be a poor regulator for the clustering process. If alpha-subunits are to regulate the clustering they should overcome a high-energy barrier formed by a stable lipid pack around them. Finally, an outside-in activation-clustering scenario is speculated, explaining how further loading the already-active integrin affects its homo-oligomerization so that focal adhesions grow in size. C1 [Mehrbod, Mehrdad; Mofrad, Mohammad R. K.] Univ Calif Berkeley, Mol Cell Biomech Lab, Dept Bioengn, Berkeley, CA 94720 USA. [Mofrad, Mohammad R. K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Mehrbod, M (reprint author), Univ Calif Berkeley, Mol Cell Biomech Lab, Dept Bioengn, Berkeley, CA 94720 USA. EM mofrad@berkeley.edu FU National Science Foundation through a CAREER award [CBET 0955291] FX Financial support by National Science Foundation through a CAREER award to MRKM (CBET 0955291) is gratefully acknowledged. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 57 TC 13 Z9 13 U1 0 U2 10 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-7358 J9 PLOS COMPUT BIOL JI PLoS Comput. Biol. PD MAR PY 2013 VL 9 IS 3 AR e1002948 DI 10.1371/journal.pcbi.1002948 PG 16 WC Biochemical Research Methods; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Mathematical & Computational Biology GA 116EA UT WOS:000316864200021 PM 23516344 ER PT J AU Nam, HJ Han, SK Bowie, JU Kim, S AF Nam, Hyun-Jun Han, Seong Kyu Bowie, James U. Kim, Sanguk TI Rampant Exchange of the Structure and Function of Extramembrane Domains between Membrane and Water Soluble Proteins SO PLOS COMPUTATIONAL BIOLOGY LA English DT Article ID HIDDEN MARKOV MODEL; STRUCTURE PREDICTION; STRUCTURE ALIGNMENT; GLOBULAR STRUCTURE; COMPLETE GENOMES; DATA-BANK; ORIGINS; SERVER; CLIC1; REDUCTASE AB Of the membrane proteins of known structure, we found that a remarkable 67% of the water soluble domains are structurally similar to water soluble proteins of known structure. Moreover, 41% of known water soluble protein structures share a domain with an already known membrane protein structure. We also found that functional residues are frequently conserved between extramembrane domains of membrane and soluble proteins that share structural similarity. These results suggest membrane and soluble proteins readily exchange domains and their attendant functionalities. The exchanges between membrane and soluble proteins are particularly frequent in eukaryotes, indicating that this is an important mechanism for increasing functional complexity. The high level of structural overlap between the two classes of proteins provides an opportunity to employ the extensive information on soluble proteins to illuminate membrane protein structure and function, for which much less is known. To this end, we employed structure guided sequence alignment to elucidate the functions of membrane proteins in the human genome. Our results bridge the gap of fold space between membrane and water soluble proteins and provide a resource for the prediction of membrane protein function. A database of predicted structural and functional relationships for proteins in the human genome is provided at sbi.postech.ac.kr/emdmp. C1 [Nam, Hyun-Jun; Han, Seong Kyu; Kim, Sanguk] Pohang Univ Sci & Technol, Div IT Convergence Engn, Dept Life Sci, Sch Interdisciplinary Biosci & Bioengn, Pohang, South Korea. [Bowie, James U.; Kim, Sanguk] Univ Calif Los Angeles, Inst Mol Biol, Dept Chem & Biochem, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90024 USA. RP Nam, HJ (reprint author), Pohang Univ Sci & Technol, Div IT Convergence Engn, Dept Life Sci, Sch Interdisciplinary Biosci & Bioengn, Pohang, South Korea. EM bowie@mbi.ucla.edu; sukim@postech.ac.kr FU Korean National Research Foundation [2012002568, 20110027840, R312011000101]; NIH [R01GM063919] FX This work was supported by Korean National Research Foundation grants (2012002568, 20110027840, and R312011000101 of the World Class University program) and NIH grant R01GM063919. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 41 TC 4 Z9 4 U1 0 U2 20 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-7358 J9 PLOS COMPUT BIOL JI PLoS Comput. Biol. PD MAR PY 2013 VL 9 IS 3 AR e1002997 DI 10.1371/journal.pcbi.1002997 PG 10 WC Biochemical Research Methods; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Mathematical & Computational Biology GA 116EA UT WOS:000316864200063 PM 23555228 ER PT J AU Rong, LB Guedj, J Dahari, H Coffield, DJ Levi, M Smith, P Perelson, AS AF Rong, Libin Guedj, Jeremie Dahari, Harel Coffield, Daniel J., Jr. Levi, Micha Smith, Patrick Perelson, Alan S. TI Analysis of Hepatitis C Virus Decline during Treatment with the Protease Inhibitor Danoprevir Using a Multiscale Model SO PLOS COMPUTATIONAL BIOLOGY LA English DT Article ID GENOTYPE 1 INFECTION; VIRAL DYNAMICS; LIVER-TRANSPLANTATION; ANTIVIRAL ACTIVITY; ALPHA-INTERFERON; HCV INFECTION; KINETICS; REPLICATION; COMBINATION; RIBAVIRIN AB The current paradigm for studying hepatitis C virus (HCV) dynamics in patients utilizes a standard viral dynamic model that keeps track of uninfected (target) cells, infected cells, and virus. The model does not account for the dynamics of intracellular viral replication, which is the major target of direct-acting antiviral agents (DAAs). Here we describe and study a recently developed multiscale age-structured model that explicitly considers the potential effects of DAAs on intracellular viral RNA production, degradation, and secretion as virus into the circulation. We show that when therapy significantly blocks both intracellular viral RNA production and virus secretion, the serum viral load decline has three phases, with slopes reflecting the rate of serum viral clearance, the rate of loss of intracellular viral RNA, and the rate of loss of intracellular replication templates and infected cells, respectively. We also derive analytical approximations of the multiscale model and use one of them to analyze data from patients treated for 14 days with the HCV protease inhibitor danoprevir. Analysis suggests that danoprevir significantly blocks intracellular viral production (with mean effectiveness 99.2%), enhances intracellular viral RNA degradation about 5-fold, and moderately inhibits viral secretion (with mean effectiveness 56%). The multiscale model can be used to study viral dynamics in patients treated with other DAAs and explore their mechanisms of action in treatment of hepatitis C. C1 [Rong, Libin] Oakland Univ, Dept Math & Stat, Rochester, MI 48063 USA. [Rong, Libin] Oakland Univ, Ctr Biomed Res, Rochester, MI 48063 USA. [Guedj, Jeremie; Dahari, Harel; Perelson, Alan S.] Los Alamos Natl Lab, Los Alamos, NM USA. [Guedj, Jeremie] Univ Paris Diderot, F-75018 Paris, France. [Guedj, Jeremie] INSERM, UMR 738, F-75018 Paris, France. [Dahari, Harel] Univ Illinois, Dept Med, Chicago, IL USA. [Dahari, Harel] Loyola Univ, Dept Med, Chicago, IL 60611 USA. [Coffield, Daniel J., Jr.] Univ Michigan, Dept Math, Flint, MI 48503 USA. [Levi, Micha; Smith, Patrick] Roche, Pharma Res & Early Dev, Clin Pharmacol, Nutley, NJ USA. RP Rong, LB (reprint author), Oakland Univ, Dept Math & Stat, Rochester, MI 48063 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]; NSF [DMS-1122290, PHY-1125915]; NIH [R56/R01-AI078881, P20-GM103452, AI028433, R34-HL109334, OD011095]; University of Illinois Walter Payton Liver Center GUILD; Roche, Inc. FX Portions of this work were performed under the auspices of the U.S. Department of Energy under contract DE-AC52-06NA25396 and supported by NSF grants DMS-1122290 and PHY-1125915, NIH grants R56/R01-AI078881, P20-GM103452, AI028433, R34-HL109334 and OD011095, the University of Illinois Walter Payton Liver Center GUILD, and Roche, Inc. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 52 TC 26 Z9 27 U1 0 U2 9 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-7358 J9 PLOS COMPUT BIOL JI PLoS Comput. Biol. PD MAR PY 2013 VL 9 IS 3 AR e1002959 DI 10.1371/journal.pcbi.1002959 PG 12 WC Biochemical Research Methods; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Mathematical & Computational Biology GA 116EA UT WOS:000316864200031 PM 23516348 ER PT J AU Whitford, PC Blanchard, SC Cate, JHD Sanbonmatsu, KY AF Whitford, Paul C. Blanchard, Scott C. Cate, Jamie H. D. Sanbonmatsu, Karissa Y. TI Connecting the Kinetics and Energy Landscape of tRNA Translocation on the Ribosome SO PLOS COMPUTATIONAL BIOLOGY LA English DT Article ID MOLECULAR-DYNAMICS; MESSENGER-RNA; DEPENDENT DIFFUSION; STRUCTURAL DYNAMICS; REACTION COORDINATE; PROTEIN; MOTIONS; BINDING; SIMULATIONS; MODEL AB Functional rearrangements in biomolecular assemblies result from diffusion across an underlying energy landscape. While bulk kinetic measurements rely on discrete state-like approximations to the energy landscape, single-molecule methods can project the free energy onto specific coordinates. With measures of the diffusion, one may establish a quantitative bridge between state-like kinetic measurements and the continuous energy landscape. We used an all-atom molecular dynamics simulation of the 70S ribosome (2.1 million atoms; 1.3 microseconds) to provide this bridge for specific conformational events associated with the process of tRNA translocation. Starting from a pre-translocation configuration, we identified sets of residues that collectively undergo rotary rearrangements implicated in ribosome function. Estimates of the diffusion coefficients along these collective coordinates for translocation were then used to interconvert between experimental rates and measures of the energy landscape. This analysis, in conjunction with previously reported experimental rates of translocation, provides an upper-bound estimate of the free-energy barriers associated with translocation. While this analysis was performed for a particular kinetic scheme of translocation, the quantitative framework is general and may be applied to energetic and kinetic descriptions that include any number of intermediates and transition states. C1 [Whitford, Paul C.] Northeastern Univ, Dept Phys, Boston, MA 02115 USA. [Whitford, Paul C.] Rice Univ, Ctr Theoret Biol Phys, Houston, TX USA. [Whitford, Paul C.; Sanbonmatsu, Karissa Y.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. [Blanchard, Scott C.] Cornell Univ, Weill Cornell Med Coll, Dept Physiol & Biophys, New York, NY 10021 USA. [Cate, Jamie H. D.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Cate, Jamie H. D.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Cate, Jamie H. D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Whitford, PC (reprint author), Northeastern Univ, Dept Phys, Boston, MA 02115 USA. EM p.whitford@neu.edu RI Blanchard, Scott/A-5804-2009; OI Whitford, Paul/0000-0001-7104-2265 FU LANL Laboratory Directed Research and Development, National Institutes of Health [R01-GM072686, 1R01GM65050]; Center for Theoretical Biological Physics; NSF [PHY-0822283]; Department of Physics at Northeastern University; National Science Foundation through TeraGrid resources provided by TACC [TG-MCB110021]; LANL Institutional Computing FX This work was supported by LANL Laboratory Directed Research and Development, National Institutes of Health Grants R01-GM072686 and 1R01GM65050, in addition to support from the Center for Theoretical Biological Physics sponsored by the NSF (Grant PHY-0822283) and the Department of Physics at Northeastern University. This research was supported in part by the National Science Foundation through TeraGrid resources provided by TACC under grant number TG-MCB110021. We are also grateful for computing time on the New Mexico Computing Applications Center Encanto Supercomputer and for support from LANL Institutional Computing. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 78 TC 27 Z9 27 U1 3 U2 33 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-7358 J9 PLOS COMPUT BIOL JI PLoS Comput. Biol. PD MAR PY 2013 VL 9 IS 3 AR e1003003 DI 10.1371/journal.pcbi.1003003 PG 10 WC Biochemical Research Methods; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Mathematical & Computational Biology GA 116EA UT WOS:000316864200068 PM 23555233 ER PT J AU Smith, AM Adler, FR Ribeiro, RM Gutenkunst, RN McAuley, JL McCullers, JA Perelson, AS AF Smith, Amber M. Adler, Frederick R. Ribeiro, Ruy M. Gutenkunst, Ryan N. McAuley, Julie L. McCullers, Jonathan A. Perelson, Alan S. TI Kinetics of Coinfection with Influenza A Virus and Streptococcus pneumoniae SO PLOS PATHOGENS LA English DT Article ID SECONDARY BACTERIAL PNEUMONIA; PNEUMOCOCCAL PNEUMONIA; INCREASED SUSCEPTIBILITY; ALVEOLAR MACROPHAGES; LETHAL SYNERGISM; STAPHYLOCOCCUS-AUREUS; RESPIRATORY-TRACT; UNITED-STATES; MOUSE MODEL; INFECTION AB Secondary bacterial infections are a leading cause of illness and death during epidemic and pandemic influenza. Experimental studies suggest a lethal synergism between influenza and certain bacteria, particularly Streptococcus pneumoniae, but the precise processes involved are unclear. To address the mechanisms and determine the influences of pathogen dose and strain on disease, we infected groups of mice with either the H1N1 subtype influenza A virus A/Puerto Rico/8/34 (PR8) or a version expressing the 1918 PB1-F2 protein (PR8-PB1-F2(1918)), followed seven days later with one of two S. pneumoniae strains, type 2 D39 or type 3 A66.1. We determined that, following bacterial infection, viral titers initially rebound and then decline slowly. Bacterial titers rapidly rise to high levels and remain elevated. We used a kinetic model to explore the coupled interactions and study the dominant controlling mechanisms. We hypothesize that viral titers rebound in the presence of bacteria due to enhanced viral release from infected cells, and that bacterial titers increase due to alveolar macrophage impairment. Dynamics are affected by initial bacterial dose but not by the expression of the influenza 1918 PB1-F2 protein. Our model provides a framework to investigate pathogen interaction during coinfections and to uncover dynamical differences based on inoculum size and strain. C1 [Smith, Amber M.; McCullers, Jonathan A.] St Jude Childrens Res Hosp, Dept Infect Dis, Memphis, TN 38105 USA. [Adler, Frederick R.] Univ Utah, Dept Math, Salt Lake City, UT 84112 USA. [Adler, Frederick R.] Univ Utah, Dept Biol, Salt Lake City, UT 84112 USA. [Ribeiro, Ruy M.; Perelson, Alan S.] Los Alamos Natl Lab, Los Alamos, NM USA. [Ribeiro, Ruy M.] Univ Lisbon, Fac Med, Inst Mol Med, P-1699 Lisbon, Portugal. [Gutenkunst, Ryan N.] Univ Arizona, Dept Mol & Cellular Biol, Tucson, AZ 85721 USA. [McAuley, Julie L.] Univ Melbourne, Dept Immunol & Microbiol, Melbourne, Vic 3010, Australia. RP Smith, AM (reprint author), St Jude Childrens Res Hosp, Dept Infect Dis, 332 N Lauderdale St, Memphis, TN 38105 USA. EM amber.smith@stjude.org OI McAuley, Julie/0000-0003-2493-3465; Ribeiro, Ruy/0000-0002-3988-8241 FU U.S. Department of Energy [DE-AC52-06NA25396]; NIH [HHSN272201000055C, AI028433, AI100946, P20-GM103452]; National Center for Research Resources; Office of Research Infrastructure Programs (ORIP) [OD011095]; Los Alamos National Laboratory LDRD Program; National Science Foundation [DMS-0354259]; 21st Century Science Initiative Grant from the James S. McDonnell Foundation; FCT Portugal [PCOFUND-GA-2009-246542] FX This work was done under the auspices of the U.S. Department of Energy under contract DE-AC52-06NA25396 and supported by NIH contract HHSN272201000055C, the National Center for Research Resources and the Office of Research Infrastructure Programs (ORIP) through grant OD011095 and NIH grants AI028433, AI100946, and P20-GM103452, the Los Alamos National Laboratory LDRD Program, National Science Foundation grant DMS-0354259, and by the 21st Century Science Initiative Grant from the James S. McDonnell Foundation. RMR received partial funding through PCOFUND-GA-2009-246542 (FCT Portugal). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 76 TC 41 Z9 42 U1 4 U2 42 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-7366 EI 1553-7374 J9 PLOS PATHOG JI PLoS Pathog. PD MAR PY 2013 VL 9 IS 3 AR e1003238 DI 10.1371/journal.ppat.1003238 PG 12 WC Microbiology; Parasitology; Virology SC Microbiology; Parasitology; Virology GA 117LB UT WOS:000316953800038 PM 23555251 ER PT J AU Mao, JF Shi, XY Thornton, PE Hoffman, FM Zhu, ZC Myneni, RB AF Mao, Jiafu Shi, Xiaoying Thornton, Peter E. Hoffman, Forrest M. Zhu, Zaichun Myneni, Ranga B. TI Global Latitudinal-Asymmetric Vegetation Growth Trends and Their Driving Mechanisms: 1982-2009 SO REMOTE SENSING LA English DT Article DE global vegetation growth trend; LAI; CLM4; factorial simulation; evaluation; detection and attribution study ID PHOTOSYNTHETICALLY ACTIVE RADIATION; CARBON-CYCLE FEEDBACKS; LEAF-AREA INDEX; BIOGEOCHEMICAL FEEDBACKS; SPOT-VEGETATION; CLIMATE SYSTEM; SATELLITE DATA; LAND MODEL; DATA SETS; NDVI DATA AB Using a recent Leaf Area Index (LAI) dataset and the Community Land Model version 4 (CLM4), we investigated percent changes and controlling factors of global vegetation growth for the period 1982 to 2009. Over that 28-year period, both the remote-sensing estimate and model simulation show a significant increasing trend in annual vegetation growth. Latitudinal asymmetry appeared in both products, with small increases in the Southern Hemisphere (SH) and larger increases at high latitudes in the Northern Hemisphere (NH). The south-to-north asymmetric land surface warming was assessed to be the principal driver of this latitudinal asymmetry of LAI trend. Heterogeneous precipitation functioned to decrease this latitudinal LAI gradient, and considerably regulated the local LAI change. A series of factorial experiments were specially-designed to isolate and quantify contributions to LAI trend from different external forcings such as climate variation, CO2, nitrogen deposition and land use and land cover change. The climate-only simulation confirms that climate change, particularly the asymmetry of land temperature variation, can explain the latitudinal pattern of LAI change. CO2 fertilization during the last three decades was simulated to be the dominant cause for the enhanced vegetation growth. Our study, though limited by observational and modeling uncertainties, adds further insight into vegetation growth trends and environmental correlations. These validation exercises also provide new quantitative and objective metrics for evaluation of land ecosystem process models at multiple spatio-temporal scales. C1 [Mao, Jiafu; Shi, Xiaoying; Thornton, Peter E.] Oak Ridge Natl Lab, Div Environm Sci, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. [Hoffman, Forrest M.] Oak Ridge Natl Lab, Comp Sci & Math Div, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. [Zhu, Zaichun; Myneni, Ranga B.] Boston Univ, Dept Earth & Environm, Boston, MA 02215 USA. RP Mao, JF (reprint author), Oak Ridge Natl Lab, Div Environm Sci, Climate Change Sci Inst, POB 2008, Oak Ridge, TN 37831 USA. EM maoj@ornl.gov; shix@ornl.gov; thorntonpe@ornl.gov; forrest@climatemodeling.org; zhu.zaichun@gmail.com; ranga.myneni@gmail.com RI Myneni, Ranga/F-5129-2012; Thornton, Peter/B-9145-2012; Hoffman, Forrest/B-8667-2012; Mao, Jiafu/B-9689-2012 OI Thornton, Peter/0000-0002-4759-5158; Hoffman, Forrest/0000-0001-5802-4134; Mao, Jiafu/0000-0002-2050-7373 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. NR 42 TC 35 Z9 35 U1 1 U2 59 PU MDPI AG PI BASEL PA POSTFACH, CH-4005 BASEL, SWITZERLAND SN 2072-4292 J9 REMOTE SENS-BASEL JI Remote Sens. PD MAR PY 2013 VL 5 IS 3 BP 1484 EP 1497 DI 10.3390/rs5031484 PG 14 WC Remote Sensing SC Remote Sensing GA 112RY UT WOS:000316612000024 ER PT J AU Barabash, RI Rollett, A Lebensohn, RA Barabash, OM Liu, W Pang, JWL AF Barabash, R. I. Rollett, A. Lebensohn, R. A. Barabash, O. M. Liu, W. Pang, J. W. L. TI Twin boundary-induced intrinsic strengthening in Ni SO THIN SOLID FILMS LA English DT Article DE Twin boundaries; Grain boundaries; Strain field; X-ray diffraction ID X-RAY MICRODIFFRACTION; GRAIN-BOUNDARY; DISLOCATIONS; COPPER; RESOLUTION; CRYSTALS; METALS; STRAIN AB The manuscript presents a combined experimental/simulation study of the intrinsic strengthening of the material near twin boundaries. Polychromatic X-ray micro Laue diffraction together with electron backscattering diffraction shows that dislocation slippage is suppressed near the twin boundaries. Indentation demonstrates increased hardness in the immediate vicinity of the twin boundary. Distinct slip bands are observed in the interior of the macroscopic similar to 500 mu m thick twin. Fast oscillations of lattice rotations are found within each slip band. Crystal plasticity analysis using a spectral formulation finds a similar dependence of the plastic response of the matrix and the twin depending on their orientation and initial structural conditions. (C) 2012 Elsevier B. V. All rights reserved. C1 [Barabash, R. I.; Pang, J. W. L.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Rollett, A.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Lebensohn, R. A.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Barabash, O. M.] Univ Tennessee, Knoxville, TN 37996 USA. [Liu, W.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Barabash, RI (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM barabashr@ornl.gov RI Lebensohn, Ricardo/A-2494-2008 OI Lebensohn, Ricardo/0000-0002-3152-9105 FU U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; Office of Basic Energy Sciences, US Department of Energy; Argonne National Laboratory by the Office of Basic Energy Sciences, U.S. Department of Energy FX This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, and performed in part at ORNL's Shared Research Equipment (SHaRE) User Facility, which is sponsored by the Office of Basic Energy Sciences, US Department of Energy. Data collection with PXM has been carried out on beamline ID-34-E at the Advanced Photon Source, which is sponsored at the Argonne National Laboratory by the Office of Basic Energy Sciences, U.S. Department of Energy. NR 26 TC 1 Z9 1 U1 2 U2 27 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0040-6090 J9 THIN SOLID FILMS JI Thin Solid Films PD MAR 1 PY 2013 VL 530 BP 14 EP 19 DI 10.1016/j.tsf.2012.03.106 PG 6 WC Materials Science, Multidisciplinary; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA 113OD UT WOS:000316676500004 ER PT J AU Murray, CE Polvino, SM Noyan, IC Cai, Z Maser, J Holt, M AF Murray, Conal E. Polvino, S. M. Noyan, I. C. Cai, Z. Maser, J. Holt, M. TI Probing strain at the nanoscale with X-ray diffraction in microelectronic materials induced by stressor elements SO THIN SOLID FILMS LA English DT Article DE Stress; X-ray diffraction; Microelectronics ID MECHANICAL-STRESS; SILICON AB The scaling of device dimensions in complementary metal-oxide semiconductor technology has necessitated improvements in transistor mobility achieved through strain engineering. The efficacy of different strain engineering methodologies must be experimentally determined within the actual transistor layout both at a submicron scale and non-destructively. A comparison of several techniques shows that microbeam and nanobeam X-ray diffraction allows us to quantify deformation generated within the Si-based channel regions and crystalline embedded stressor elements. Strain and rotation distributions within silicon-on-insulator (SOI) device layers induced by overlying, compressively stressed, Si3N4 features were mapped as a function of stressor linewidth, illustrating the extent of interaction due to its free edges. Strain within SOI device channels and that within adjacent, embedded source/drain e-Si(C) structures was also determined. A comparison of these measurements to the corresponding strain distributions predicted by different mechanical models confirmed the elastic response within the microelectronic features, where the Eshelby inclusion and boundary element methods provide a better match to experimental data than the approach based on edge-forces. (C) 2012 Elsevier B. V. All rights reserved. C1 [Murray, Conal E.] IBM TJ Watson Res Ctr, Yorktown Hts, NY 10598 USA. [Polvino, S. M.; Noyan, I. C.] Columbia Univ, Dept Appl Phys & Math, New York, NY 10027 USA. [Cai, Z.; Maser, J.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Maser, J.; Holt, M.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Murray, CE (reprint author), IBM TJ Watson Res Ctr, Yorktown Hts, NY 10598 USA. EM conal@us.ibm.com RI Maser, Jorg/K-6817-2013 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The authors would like to thank Dr. K. L. Saenger and Dr. Z. Ren of IBM Research for the sample manufacture. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 23 TC 4 Z9 4 U1 0 U2 17 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0040-6090 J9 THIN SOLID FILMS JI Thin Solid Films PD MAR 1 PY 2013 VL 530 BP 85 EP 90 DI 10.1016/j.tsf.2012.05.043 PG 6 WC Materials Science, Multidisciplinary; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA 113OD UT WOS:000316676500018 ER PT J AU Guo, C Kozub, DR Kesava, SV Wang, C Hexemer, A Gomez, ED AF Guo, Changhe Kozub, Derek R. Kesava, Sameer Vajjala Wang, Cheng Hexemer, Alexander Gomez, Enrique D. TI Signatures of Multiphase Formation in the Active Layer of Organic Solar Cells from Resonant Soft X-ray Scattering SO ACS MACRO LETTERS LA English DT Article ID NANOSCALE MORPHOLOGY; PHASE-SEPARATION; SMALL-ANGLE; EFFICIENCY; POLY(3-HEXYLTHIOPHENE); PHOTOVOLTAICS; MISCIBILITY; PERFORMANCE; NETWORKS; BLENDS AB Resonant soft X-ray scattering (RSOXS) is a complementary tool to existing reciprocal space methods, such as grazing-incidence small-angle X-ray scattering, for studying order formation in polymer thin films. In particular, RSOXS can exploit differences in absorption between multiple phases by tuning the X-ray energy to one or more resonance peaks of organic materials containing carbon, oxygen, nitrogen, or other atoms. Here, we have examined the structural evolution in poly(3-hexylthiophene-2,5-diyl)/[6,6]-phenyl-C-61-butyric acid methyl ester mixtures by tuning X-rays to resonant absorption energies of carbon and oxygen. Our studies reveal that the energy dependence of RSOXS profiles marks the formation of multiple phases in the active layer of organic solar cells, which is consistent with elemental maps obtained through energy-filtered transmission electron microscopy. C1 [Guo, Changhe; Kozub, Derek R.; 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, Adv Light Source, 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; Foundry, Molecular/G-9968-2014 FU NSF [DMR-1056199]; National Center for Electron Microscopy, Lawrence Berkeley National Laboratory; U.S. Department of Energy [DE-AC02-05CH11231]; Penn Regional Nanotechnology Facility, University of Pennsylvania; Office of Science, Office of Basic energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Funding from NSF under Award DMR-1056199 is acknowledged for this work. The authors also acknowledge support of the National Center for Electron Microscopy, Lawrence Berkeley National Laboratory, which is supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and the Penn Regional Nanotechnology Facility, University of Pennsylvania. 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 41 TC 17 Z9 17 U1 2 U2 46 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 MAR PY 2013 VL 2 IS 3 BP 185 EP 189 DI 10.1021/mz300547x PG 5 WC Polymer Science SC Polymer Science GA 108PN UT WOS:000316308000003 ER PT J AU Bolintineanu, DS Stevens, MJ Frischknecht, AL AF Bolintineanu, Dan S. Stevens, Mark J. Frischknecht, Amalie L. TI Atomistic Simulations Predict a Surprising Variety of Morphologies in Precise Ionomers SO ACS MACRO LETTERS LA English DT Article ID SULFONATED POLYSTYRENE IONOMERS; RAY-SCATTERING DATA; ACID) IONOMERS; COORDINATION; COPOLYMERS; DYNAMICS; MELTS AB The nature of ionic aggregates in ionomers remains an important open question, particularly considering its significance to their unique electrical and mechanical properties. We have carried out fully atomistic molecular dynamics simulations of melts of lithium-neutralized precise ionomers that reveal the structural features of ionic aggregates in unprecedented detail. In particular, we observe a rich variety of aggregate morphologies depending on neutralization level and ionic content, including string-like and percolated aggregates. The traditional assumption of spherical ionic aggregates with liquid-like ordering that is typically used to interpret experimental scattering data is too simplistic; a more rich and complex set of structures exist that also fit the scattering data. C1 [Bolintineanu, Dan S.; Stevens, Mark J.; Frischknecht, Amalie L.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. RP Bolintineanu, DS (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA. EM dsbolin@sandia.gov; alfrisc@sandia.gov RI Frischknecht, Amalie/N-1020-2014 OI Frischknecht, Amalie/0000-0003-2112-2587 FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Laboratory Directed Research and Development program at Sandia National Laboratories; U.S. Department of Energy [DE-AC04-94AL85000] FX We thank Prof. Karen Winey for many useful discussions and comments on the manuscript. We also thank Dr. Lisa Hall and Dr. Chris Lueth for useful discussions regarding the simulation setup and analysis. Simulations were performed 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 No. DE-AC02-05CH11231. Funding for this work was provided through the Laboratory Directed Research and Development program at Sandia National Laboratories. 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 multiprogram laboratory managed and operated by Sandia Corporation, a Lockheed-Martin Company, for the U.S. Department of Energy under Contract No. DE-AC04-94AL85000. NR 21 TC 24 Z9 25 U1 4 U2 29 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 MAR PY 2013 VL 2 IS 3 BP 206 EP 210 DI 10.1021/mz300611n PG 5 WC Polymer Science SC Polymer Science GA 108PN UT WOS:000316308000007 ER PT J AU Kozlovskaya, V Zavgorodnya, O Wang, Y Ankner, JF Kharlampieva, E AF Kozlovskaya, Veronika Zavgorodnya, Oleksandra Wang, Yun Ankner, John F. Kharlampieva, Eugenia TI Tailoring Architecture of Nanothin Hydrogels: Effect of Layering on pH-Triggered Swelling SO ACS MACRO LETTERS LA English DT Article ID NEUTRON REFLECTIVITY; POLYELECTROLYTE MULTILAYERS; POLYMER MULTILAYERS; BONDED MULTILAYERS; CONTROLLED-RELEASE; THIN-FILMS; CAPSULES; MACROMOLECULES; FABRICATION; MEMBRANES AB We have tailored the internal architecture of ultrathin poly(methacrylic acid) (PMAA) hydrogels from well stratified to highly intermixed by controlling the internal structure in layer-by-layer templates used for hydrogel fabrication. We have found pH-triggered swelling properties of these hydrogels to be significantly affected by hydrogel architecture. Well-stratified hydrogels exhibited a dramatic 10-fold increase in thickness when transitioned between pH = 5 and 7.5, unlike the 2-fold swelling observed in less-organized hydrogels. C1 [Kozlovskaya, Veronika; Zavgorodnya, Oleksandra; Wang, Yun; Kharlampieva, Eugenia] Univ Alabama Birmingham, Dept Chem, Birmingham, AL 35294 USA. [Ankner, John F.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Ankner, JF (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM anknerjf@ornl.gov; ekharlam@uab.edu OI Ankner, John/0000-0002-6737-5718; Zavgorodnya, Oleksandra/0000-0001-8296-6340 FU EPSCoR DOE/JINS Travel Fellowship; U.S. Department of Energy (DOE) [DE-AC05-00OR22725] FX This work was supported by EPSCoR DOE/JINS Travel Fellowship. ORNL is managed by UT-Battelle, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC05-00OR22725. NR 41 TC 14 Z9 14 U1 3 U2 47 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 MAR PY 2013 VL 2 IS 3 BP 226 EP 229 DI 10.1021/mz300661f PG 4 WC Polymer Science SC Polymer Science GA 108PN UT WOS:000316308000011 ER PT J AU Goldbeck, CP Jensen, HM TerAvest, MA Beedle, N Appling, Y Hepler, M Cambray, G Mutalik, V Angenent, LT Ajo-Franklin, CM AF Goldbeck, Cheryl P. Jensen, Heather M. TerAvest, Michaela A. Beedle, Nicole Appling, Yancey Hepler, Matt Cambray, Guillaume Mutalik, Vivek Angenent, Largus T. Ajo-Franklin, Caroline M. TI Tuning Promoter Strengths for Improved Synthesis and Function of Electron Conduits in Escherichia coli SO ACS SYNTHETIC BIOLOGY LA English DT Article DE multiheme cytochrome c; extracellular electron transfer; cytochrome c biogenesis; secretion; membrane protein expression; Shewanella oneidensis MR-1 ID SHEWANELLA-ONEIDENSIS MR-1; MEMBRANE-PROTEIN OVEREXPRESSION; C-TYPE CYTOCHROMES; HETEROLOGOUS EXPRESSION; OUTER-MEMBRANE; PUTREFACIENS MR-1; GEOBACTER-SULFURREDUCENS; IRON REDUCTION; CELLS; CONSEQUENCES AB Introduction of the electron transfer complex MtrCAB from Shewanella oneidensis MR-1 into a heterologous host provides a modular and molecularly defined route for electrons to be transferred to an extracellular inorganic solid. However, an Escherichia coli strain expressing this pathway En displayed limited control of MtrCAB expression and impaired cell growth. To overcome these limitations and to improve heterologous extracellular electron transfer, we used an E. coli host with a more tunable induction system and a panel of constitutive promoters to generate a library of strains that separately transcribe the mtr and cytochrome c maturation (ccm) operons over 3 orders of magnitude. From this library, we identified strains that show 2.2 times higher levels of MtrC and MtrA and that have improved cell growth. We find that a similar to 300-fold decrease in the efficiency of MtrC and MtrA synthesis with increasing mtr promoter activity critically limits the maximum expression level of MtrC and MtrA. We also tested the extracellular electron transfer capabilities of a subset of the strains using a three-electrode microbial electrochemical system. Interestingly, the strain with improved cell growth and fewer morphological changes generated the largest maximal current per cfu, rather than the strain with more MtrC and MtrA. This strain also showed similar to 30-fold greater maximal current per cfu than its ccm-only control strain. Thus, the conditions for optimal MtrCAB expression and anode reduction are distinct, and minimal perturbations to cell morphology are correlated with improved extracellular, electron transfer in E. coli. C1 [Goldbeck, Cheryl P.; Beedle, Nicole; Appling, Yancey; Ajo-Franklin, Caroline M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Jensen, Heather M.; Hepler, Matt; Mutalik, Vivek; Ajo-Franklin, Caroline M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys Biosci, Berkeley, CA 94720 USA. [Jensen, Heather M.; Hepler, Matt] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [TerAvest, Michaela A.; Angenent, Largus T.] Cornell Univ, Dept Biol & Environm Engn, Ithaca, NY 14853 USA. [Cambray, Guillaume; Mutalik, Vivek] BIOFAB Int Open Facil Advancing Biotechnol BIOFAB, Emeryville, CA 94608 USA. [Cambray, Guillaume] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA. RP Ajo-Franklin, CM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM cajo-franklin@lbl.gov RI Cambray, Guillaume/A-9476-2015; Foundry, Molecular/G-9968-2014; OI Cambray, Guillaume/0000-0003-0087-2469; Mutalik, Vivek/0000-0001-7934-0400 FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Molecular Foundry; Physical Biosciences Program, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [0939882] FX We thank E. Chou and J. Bao for initial observations and B. Rad for helpful comments on the manuscript. We also thank Stuart Ferguson and Desponsia Mavridou for the generous gift of the CcmE antisera and advice on its use. Work performed at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. C.P.G., N.B., Y.A. and CA-F. acknowledge support via the Molecular Foundry, and H.M.J. and M.B. acknowledge support from the Physical Biosciences Program, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. M.A.T. and L.T.A acknowledge support from the National Science Foundation through Career grant no. 0939882. NR 58 TC 22 Z9 22 U1 2 U2 67 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-5063 J9 ACS SYNTH BIOL JI ACS Synth. Biol. PD MAR PY 2013 VL 2 IS 3 BP 150 EP 159 DI 10.1021/sb300119v PG 10 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA 109NN UT WOS:000316375400003 PM 23656438 ER PT J AU Orendorff, CJ Lambert, TN Chavez, CA Bencomo, M Fenton, KR AF Orendorff, Christopher J. Lambert, Timothy N. Chavez, Carlos A. Bencomo, Marlene Fenton, Kyle R. TI Polyester Separators for Lithium-Ion Cells: Improving Thermal Stability and Abuse Tolerance SO ADVANCED ENERGY MATERIALS LA English DT Article DE lithium-ion battery safety; abuse tolerance; separators; thermal stability ID BATTERY SEPARATORS AB This report describes the preparation and performance of electro-spun polyester-based separators for lithium-ion batteries. Polyester fibers (200500 nm) are electro-spun into nonwoven mats and pressed into separator sheets approximate to 55 m thick. The resulting polyester separators are 75% porous, highly permeable (Gurley number (s/100 mL) = 6), and have good wettability with conventional carbonate-based electrolyte. In NMC/graphite lithium-ion cells, results show comparable performance to commercially available polyolefin separators (rate, capacity fade, and reactivity) but with improved thermal stability to >200 degrees C. The use of this higher melting temperature polymer separator is one approach to close the gap between potential thermal instabilities (softening, shrinking, melting, etc.) of separators and the onset of thermal runaway reactions of commonly used cathode materials. C1 [Orendorff, Christopher J.; Lambert, Timothy N.; Chavez, Carlos A.; Bencomo, Marlene; Fenton, Kyle R.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Orendorff, CJ (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM corendo@sandia.gov FU Sandia's Laboratory Directed Research and Development Program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors gratefully acknowledge support of this work by Sandia's Laboratory Directed Research and Development Program. The authors also thank M. Russell, L. E. Davis, B. M. McKenzie, and D. N. Bencoe for their technical contributions to this work. 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 21 TC 22 Z9 22 U1 7 U2 117 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1614-6832 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD MAR PY 2013 VL 3 IS 3 BP 314 EP 320 DI 10.1002/aenm.201200292 PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA 106CA UT WOS:000316117800008 ER PT J AU Holshouser, C Newell, C Palas, S Duty, C Love, L Kunc, V Lind, R Lloyd, P Rowe, J Dehoff, R Peter, W Blue, C AF Holshouser, Christopher Newell, Clint Palas, Sid Duty, Chad Love, Lonnie Kunc, Vlastimil Lind, Randall Lloyd, Peter Rowe, John Dehoff, Ryan Peter, William Blue, Craig TI Out of Bounds Additive Manufacturing SO ADVANCED MATERIALS & PROCESSES LA English DT Article C1 [Holshouser, Christopher; Newell, Clint; Palas, Sid] Lockheed Martin Corp, Ft Worth, TX USA. [Duty, Chad; Love, Lonnie; Kunc, Vlastimil; Lind, Randall; Lloyd, Peter; Rowe, John; Dehoff, Ryan; Peter, William; Blue, Craig] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Duty, C (reprint author), ORNL, Deposit Sci & Technol Grp, Oak Ridge, TN USA. EM dutyc@ornl.gov RI Dehoff, Ryan/I-6735-2016; Kunc, Vlastimil/E-8270-2017 OI Dehoff, Ryan/0000-0001-9456-9633; Kunc, Vlastimil/0000-0003-4405-7917 FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT-Battelle LLC. FX Research sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle LLC. The authors acknowledge the technical contributions of Ken Cluck, Stephen Wood, and Blake Arthur of Lockheed Martin Corp. NR 0 TC 9 Z9 9 U1 5 U2 30 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 MAR PY 2013 VL 171 IS 3 BP 15 EP 17 PG 3 WC Materials Science, Multidisciplinary SC Materials Science GA 106SX UT WOS:000316166100002 ER PT J AU Dehoff, R Duty, C Peter, W Yamamoto, Y Chen, W Blue, C Tallman, C AF Dehoff, Ryan Duty, Chad Peter, William Yamamoto, Yukinori Chen, Wei Blue, Craig Tallman, Cory TI Case Study: Additive Manufacturing of Aerospace Brackets SO ADVANCED MATERIALS & PROCESSES LA English DT Article C1 [Dehoff, Ryan; Duty, Chad; Peter, William; Yamamoto, Yukinori; Chen, Wei; Blue, Craig] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Tallman, Cory] Lockheed Martin Aeronaut Co, Ft Worth, TX USA. RP Dehoff, R (reprint author), Oak Ridge Natl Lab, Deposit Sci & Technol Grp, Oak Ridge, TN 37831 USA. EM dehoffrr@ornl.gov RI Dehoff, Ryan/I-6735-2016 OI Dehoff, Ryan/0000-0001-9456-9633 FU U.S. DOE, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT-Battelle LLC. FX Research was sponsored by the U.S. DOE, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle LLC. NR 0 TC 9 Z9 9 U1 2 U2 27 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 MAR PY 2013 VL 171 IS 3 BP 19 EP 22 PG 4 WC Materials Science, Multidisciplinary SC Materials Science GA 106SX UT WOS:000316166100003 ER PT J AU Watkins, T Bilheux, H An, K Payzant, A Dehoff, R Duty, C Peter, W Blue, C Brice, C AF Watkins, Thomas Bilheux, Hassina An, Ke Payzant, Andrew Dehoff, Ryan Duty, Chad Peter, William Blue, Craig Brice, Craig TI Neutron Characterization for Additive Manufacturing SO ADVANCED MATERIALS & PROCESSES LA English DT Article C1 [Watkins, Thomas; Bilheux, Hassina; An, Ke; Payzant, Andrew; Dehoff, Ryan; Duty, Chad; Peter, William; Blue, Craig] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Brice, Craig] NASA, Langley Res Ctr, Hampton, VA 23665 USA. RP Watkins, T (reprint author), ORNL, MS&T Div, Scattering & Thermophys Grp, Oak Ridge, TN USA. EM watkinstr@ornl.gov RI Payzant, Edward/B-5449-2009; Bilheux, Hassina/H-4289-2012; An, Ke/G-5226-2011; Watkins, Thomas/D-8750-2016; Dehoff, Ryan/I-6735-2016 OI Payzant, Edward/0000-0002-3447-2060; Bilheux, Hassina/0000-0001-8574-2449; An, Ke/0000-0002-6093-429X; Watkins, Thomas/0000-0002-2646-1329; Dehoff, Ryan/0000-0001-9456-9633 FU U.S. DOE, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT-Battelle LLC.; Scientific User Facilities Div., Office of Basic Energy Sciences, Department of Energy FX Research sponsored by the U.S. DOE, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle LLC. Research conducted at ORNL's High Flux Isotope Reactor and Spoliation Neutron Source was sponsored by the Scientific User Facilities Div., Office of Basic Energy Sciences, Department of Energy. NR 8 TC 11 Z9 11 U1 5 U2 45 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 MAR PY 2013 VL 171 IS 3 BP 23 EP 27 PG 5 WC Materials Science, Multidisciplinary SC Materials Science GA 106SX UT WOS:000316166100004 ER PT J AU Navarre-Sitchler, AK Maxwell, RM Siirila, ER Hammond, GE Lichtner, PC AF Navarre-Sitchler, Alexis K. Maxwell, Reed M. Siirila, Erica R. Hammond, Glenn E. Lichtner, Peter C. TI Elucidating geochemical response of shallow heterogeneous aquifers to CO2 leakage using high-performance computing: Implications for monitoring of CO2 sequestration SO ADVANCES IN WATER RESOURCES LA English DT Article DE Reactive-transport modeling; CO2 sequestration; High-performance computing; Groundwater; Lead; Leakage ID INTERACTIONS CONTROLLING ZINC; TRISTATE MINING DISTRICT; HEALTH-RISK ASSESSMENT; CARBON SEQUESTRATION; GROUNDWATER QUALITY; LEAD CONCENTRATIONS; STORAGE RESERVOIRS; GEOLOGICAL STORAGE; SURFACE WATERS; DEEP AB Predicting and quantifying impacts of potential carbon dioxide (CO2) leakage into shallow aquifers that overlie geologic CO2 storage formations is an important part of developing reliable carbon storage techniques. Leakage of CO2 through fractures, faults or faulty wellbores can reduce groundwater pH, inducing geochemical reactions that release solutes into the groundwater and pose a risk of degrading groundwater quality. In order to help quantify this risk, predictions of metal concentrations are needed during geologic storage of CO2. Here, we present regional-scale reactive transport simulations, at relatively fine-scale, of CO2 leakage into shallow aquifers run on the PFLOTRAN platform using high-performance computing. Multiple realizations of heterogeneous permeability distributions were generated using standard geostatistical methods. Increased statistical anisotropy of the permeability field resulted in more lateral and vertical spreading of the plume of impacted water, leading to increased Pb2+ (lead) concentrations and lower pH at a well down gradient of the CO2 leak. Pb2+ concentrations were higher in simulations where calcite was the source of Pb2+ compared to galena. The low solubility of galena effectively buffered the Pb2+ concentrations as galena reached saturation under reducing conditions along the flow path. In all cases, Pb2+ concentrations remained below the maximum contaminant level set by the EPA. Results from this study, compared to natural variability observed in aquifers, suggest that bicarbonate (HCO3) concentrations may be a better geochemical indicator of a CO2 leak under the conditions simulated here. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Navarre-Sitchler, Alexis K.; Maxwell, Reed M.; Siirila, Erica R.] Colorado Sch Mines, Hydrol Sci & Engn Program, Golden, CO 80401 USA. [Navarre-Sitchler, Alexis K.; Maxwell, Reed M.; Siirila, Erica R.] Colorado Sch Mines, Dept Geol & Geol Engn, Golden, CO 80401 USA. [Hammond, Glenn E.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Lichtner, Peter C.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Navarre-Sitchler, AK (reprint author), Colorado Sch Mines, Dept Geol & Geol Engn, 1500 Illinois St, Golden, CO 80401 USA. EM asitchle@mines.edu RI Maxwell, Reed/D-7980-2013; Navarre-Sitchler, Alexis/J-3389-2014; Siirila-Woodburn, Erica/B-6527-2015 OI Maxwell, Reed/0000-0002-1364-4441; Siirila-Woodburn, Erica/0000-0001-9406-124X FU US Environmental Protection Agency [RD-83438701-0]; DOE NETL Grant [DE-FE0002059]; Office of Science of the Department of Energy [DE-AC05-00OR22725] FX This research has been supported by a Grant from the US Environmental Protection Agency's Science to Achieve Results (STAR) program. Although the research described in the article has been funded wholly or in part by the US Environmental Protection Agency's STAR program through Grant RD-83438701-0, it has not been subjected to any EPA review and therefore does not necessarily reflect the views of the Agency, and no official endorsement should be inferred. Funding for author E.R.S. was provided by DOE NETL Grant No. DE-FE0002059. We gratefully acknowledge the Ohio EPA for providing raw data from their Long-Term Water Quality Monitoring Program and K. Kirsch for collating that data. An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Oak Ridge Leadership Computing Facility located in the Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy under Contract DE-AC05-00OR22725. We thank Dr. Cass T. Miller and two anonymous reviewers for their thorough reviews of this manuscript. NR 55 TC 40 Z9 40 U1 3 U2 66 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0309-1708 J9 ADV WATER RESOUR JI Adv. Water Resour. PD MAR PY 2013 VL 53 BP 45 EP 55 DI 10.1016/j.advwatres.2012.10.005 PG 11 WC Water Resources SC Water Resources GA 112GK UT WOS:000316580500005 ER PT J AU Guo, LJ Huang, H Gaston, DR Permann, CJ Andrs, D Redden, GD Lu, C Fox, DT Fujita, Y AF Guo, Luanjing Huang, Hai Gaston, Derek R. Permann, Cody J. Andrs, David Redden, George D. Lu, Chuan Fox, Don T. Fujita, Yoshiko TI A parallel, fully coupled, fully implicit solution to reactive transport in porous media using the preconditioned Jacobian-Free Newton-Krylov Method SO ADVANCES IN WATER RESOURCES LA English DT Article DE Reactive transport; Jacobian-Free Newton-Krylov; Physics-based block preconditioner ID NONEQUILIBRIUM RADIATION DIFFUSION; MOMAS BENCHMARK; REACTION-RATES; EQUATIONS; SYSTEMS; FORMULATION; SIMULATION; SCALE AB Modeling large multicomponent reactive transport systems in porous media is particularly challenging when the governing partial differential algebraic equations (PDAEs) are highly nonlinear and tightly coupled due to complex nonlinear reactions and strong solution-media interactions. Here we present a preconditioned Jacobian-Free Newton-Krylov (JFNK) solution approach to solve the governing PDAEs in a fully coupled and fully implicit manner. A well-known advantage of the JFNK method is that it does not require explicitly computing and storing the Jacobian matrix during Newton nonlinear iterations. Our approach further enhances the JFNK method by utilizing physics-based, block preconditioning and a multigrid algorithm for efficient inversion of the preconditioner. This preconditioning strategy accounts for self- and optionally, cross-coupling between primary variables using diagonal and off-diagonal blocks of an approximate Jacobian, respectively. Numerical results are presented demonstrating the efficiency and massive scalability of the solution strategy for reactive transport problems involving strong solution-mineral interactions and fast kinetics. We found that the physics-based, block preconditioner significantly decreases the number of linear iterations, directly reducing computational cost; and the strongly scalable algebraic multigrid algorithm for approximate inversion of the preconditioner leads to excellent parallel scaling performance. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Guo, Luanjing; Huang, Hai; Gaston, Derek R.; Permann, Cody J.; Andrs, David; Lu, Chuan; Fox, Don T.; Fujita, Yoshiko] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Redden, George D.] Montana State Univ, Coll Engn, Bozeman, MT 59717 USA. RP Guo, LJ (reprint author), Idaho Natl Lab, POB 1625,MS 2107, Idaho Falls, ID 83415 USA. EM Luanjing.Guo@inl.gov RI Fujita, Yoshiko/S-2007-2016 OI Fujita, Yoshiko/0000-0002-4472-4102 FU INL's Subsurface Biogeochemical Research Scientific Focus Area (SFA) research program; Department of Energy Office of Science, Office of Biological and Environmental Research [DE-AC07-05ID14517] FX This research is supported through the INL's Subsurface Biogeochemical Research Scientific Focus Area (SFA) research program funded by the Department of Energy Office of Science, Office of Biological and Environmental Research, under contract DE-AC07-05ID14517. NR 33 TC 6 Z9 7 U1 0 U2 31 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0309-1708 J9 ADV WATER RESOUR JI Adv. Water Resour. PD MAR PY 2013 VL 53 BP 101 EP 108 DI 10.1016/j.advwatres.2012.10.010 PG 8 WC Water Resources SC Water Resources GA 112GK UT WOS:000316580500010 ER PT J AU Zuo, L Zhang, CY Falta, RW Benson, SM AF Zuo, Lin Zhang, Changyong Falta, Ronald W. Benson, Sally M. TI Micromodel investigations of CO2 exsolution from carbonated water in sedimentary rocks SO ADVANCES IN WATER RESOURCES LA English DT Article DE CO2 exsolution; Micromodel; Snap-off; Mobility; Capillary trapping ID HEAVY-OIL-RESERVOIRS; SOLUTION GAS DRIVE; POROUS-MEDIA; SOLUTE DIFFUSION; CONVECTION; ONSET AB In this study, carbon dioxide exsolution from carbonated water is directly observed under reservoir conditions (9 MPa and 45 degrees C). Fluorescence microscopy and image analysis are used to quantitatively characterize bubble formation, morphology, and mobility. Observations indicate the strong influence of interfacial tension and pore-geometry on bubble growth and evolution. Most of the gas exhibits little mobility during the course of depressurization and clogs water flow paths. However, a snap-off mechanism mobilizes a small portion of the trapped gas along the water flow paths. This feature contributes to the transport of the dispersed exsolved gas phase and the formation of intermittent gas flow. A new definition of critical gas saturation is proposed accordingly as the minimum saturation that snap-off starts to produce mobile bubbles. Low mobility of the water phase and CO2 phase in exsolution is explained by formation of dispersed CO2 bubbles which block water flow and lack the connectivity to create a mobile gas phase. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Zuo, Lin; Benson, Sally M.] Stanford Univ, Stanford, CA 94305 USA. [Zhang, Changyong] Pacific NW Natl Lab, Richland, WA 99352 USA. [Falta, Ronald W.] Clemson Univ, Clemson, SC USA. RP Zuo, L (reprint author), Stanford Univ, Stanford, CA 94305 USA. EM linzuo@stanford.edu RI Zhang, Changyong/A-8012-2013 FU U.S. EPA, Science To Achieve Results (STAR) Program [834383]; Global Climate and Energy Project (GCEP) in Stanford University FX This work is supported by U.S. EPA, Science To Achieve Results (STAR) Program, Grant #: 834383. This work is also supported by the Global Climate and Energy Project (GCEP) in Stanford University. The micromodel experiments were conducted in the William R. Wiley Environmental Molecular Sciences Laboratory, a scientific user facility of the United States Department of Energy's Office of Biological and Environmental Research and operated by the Pacific Northwest National Laboratory. Cindy Ross in SUPRI-A, Energy Resources Engineering, Stanford University is acknowledged for the helpful training and technical support for the micromodel mask preparation; Tom Wietsma in the EMSL user facility is acknowledged for the assistance in experiment setup; Samuel Krevor in Earth Science & Engineering, Imperial College London, is acknowledged for helpful discussions and the idea of comparing exsolution with drainage; Ronny Pini in Energy Resources Engineering, Stanford University, is acknowledged for helpful discussions and suggestions about image processing. NR 30 TC 22 Z9 22 U1 1 U2 41 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0309-1708 J9 ADV WATER RESOUR JI Adv. Water Resour. PD MAR PY 2013 VL 53 BP 188 EP 197 DI 10.1016/j.advwatres.2012.11.004 PG 10 WC Water Resources SC Water Resources GA 112GK UT WOS:000316580500018 ER PT J AU Fisher, Z AF Fisher, Zoe TI Neutron Crystallography Contributes to Drug Design SO AMERICAN LABORATORY LA English DT Article ID RESOLUTION X-RAY; PROTEIN CRYSTALLOGRAPHY; SPALLATION NEUTRONS; DIFFRACTION; MECHANISMS; ENZYME; PROTON C1 Los Alamos Natl Lab, Biosci Div B11, Los Alamos, NM 87545 USA. RP Fisher, Z (reprint author), Los Alamos Natl Lab, Biosci Div B11, POB 1663, Los Alamos, NM 87545 USA. EM zfisher@lanl.gov NR 17 TC 0 Z9 0 U1 1 U2 10 PU AMER LABORATORY-LABCOMPARE PI SOUTHPORT PA 3530 POST ROAD, STE 206A, SOUTHPORT, CT 06890 USA SN 0044-7749 J9 AM LAB JI Am. Lab. PD MAR PY 2013 VL 45 IS 3 BP 28 EP 31 PG 4 WC Chemistry, Analytical; Instruments & Instrumentation SC Chemistry; Instruments & Instrumentation GA 110JV UT WOS:000316439300006 ER PT J AU Freihofer, G Raghavan, S Gosztola, D AF Freihofer, Gregory Raghavan, Seetha Gosztola, David TI Investigation of Temperature Dependent Multi-Walled Nanotube G and D Doublet Using Pseudo-Voigt Functions SO APPLIED SPECTROSCOPY LA English DT Article DE Pseudo-Voigt; Raman spectroscopy; Multi-walled nanotube (MWNT); Temperature ID MULTIWALLED CARBON NANOTUBES; X-RAY-DIFFRACTION; RAMAN-SPECTROSCOPY; VIBRATIONAL-MODES; AMORPHOUS-CARBON; SPECTRAL-ANALYSIS; SCATTERING; NANOCOMPOSITES; DISPERSION; OXIDATION AB A pseudo-Voigt (PV) function is used as a representation of the Stoke's phonon frequency distributions for a multi-walled nanotube (MWNT) composite G and D doublet. Variable peak assignments with the PV function have been shown to enhance the resolution of these bands commonly used for characterization of carbon nanotube (CNT) composites. The peak assignment study was applied to an in-situ temperature experiment where the addition of new sub-bands in the G and D doublet was determined to reduce the uncertainty of the Raman characteristics. Fitting the spectrum with five pseudo-Voigt bands was concluded to give the most consistent results, producing the lowest uncertainty values for G-peak position (v(G)) and D/G intensity ratio. C1 [Raghavan, Seetha] Univ Cent Florida, Mech & Aerosp Engn Dept, Orlando, FL 32816 USA. [Gosztola, David] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Raghavan, S (reprint author), Univ Cent Florida, Mech & Aerosp Engn Dept, Orlando, FL 32816 USA. EM Seetha.Raghavan@ucf.edu RI Gosztola, David/D-9320-2011 OI Gosztola, David/0000-0003-2674-1379 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; University of Central Florida Office of Research and Commercialization In-house Grant FX Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Dr. Gou Jihua (UCF) is acknowledged for providing the CNT Engineered paper samples for our experiments and the images of the samples. The genetic algorithm codes used in our spectral analysis programs were courtesy of Dr. William Crossley (Purdue University). Dr. Alexandra Imre and Dr. Anirudha Sumant are acknowledged for their assistance in using the SEM at Argonne National Laboratory. This research was funded by the University of Central Florida Office of Research and Commercialization In-house Grant. NR 76 TC 0 Z9 0 U1 1 U2 28 PU SAGE PUBLICATIONS INC PI THOUSAND OAKS PA 2455 TELLER RD, THOUSAND OAKS, CA 91320 USA SN 0003-7028 EI 1943-3530 J9 APPL SPECTROSC JI Appl. Spectrosc. PD MAR PY 2013 VL 67 IS 3 BP 321 EP 328 DI 10.1366/11-06579 PG 8 WC Instruments & Instrumentation; Spectroscopy SC Instruments & Instrumentation; Spectroscopy GA 102GR UT WOS:000315833400011 PM 23452497 ER PT J AU Hastbacka, M Dieckmann, J Bouza, A AF Hastbacka, Mildred Dieckmann, John Bouza, Antonio TI Solid State Lighting SO ASHRAE JOURNAL LA English DT Editorial Material C1 [Hastbacka, Mildred] TIAX LLC, Lexington, MA USA. [Dieckmann, John] TIAX LLC, Mech Syst Grp, Lexington, MA USA. [Bouza, Antonio] US DOE, Washington, DC USA. RP Hastbacka, M (reprint author), TIAX LLC, Lexington, MA USA. NR 12 TC 0 Z9 0 U1 0 U2 4 PU AMER SOC HEATING REFRIGERATING AIR-CONDITIONING ENG, INC, PI ATLANTA PA 1791 TULLIE CIRCLE NE, ATLANTA, GA 30329 USA SN 0001-2491 J9 ASHRAE J JI ASHRAE J. PD MAR PY 2013 VL 55 IS 3 BP 80 EP 82 PG 3 WC Thermodynamics; Construction & Building Technology; Engineering, Mechanical SC Thermodynamics; Construction & Building Technology; Engineering GA 111JN UT WOS:000316517700009 ER PT J AU Fisk, WJ Satish, U Mendell, MJ Hotchi, T Sullivan, D AF Fisk, William J. Satish, Usha Mendell, Mark J. Hotchi, Toshifumi Sullivan, Douglas TI Is CO2 Indoor Pollutant? SO ASHRAE JOURNAL LA English DT Editorial Material C1 [Fisk, William J.; Mendell, Mark J.; Hotchi, Toshifumi; Sullivan, Douglas] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Indoor Environm Grp, Berkeley, CA 94720 USA. [Satish, Usha] SUNY Upstate Med Univ, Dept Psychiat & Behav Sci, Syracuse, NY 13210 USA. RP Fisk, WJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Indoor Environm Grp, Berkeley, CA 94720 USA. NR 6 TC 1 Z9 1 U1 2 U2 8 PU AMER SOC HEATING REFRIGERATING AIR-CONDITIONING ENG, INC, PI ATLANTA PA 1791 TULLIE CIRCLE NE, ATLANTA, GA 30329 USA SN 0001-2491 J9 ASHRAE J JI ASHRAE J. PD MAR PY 2013 VL 55 IS 3 BP 84 EP 85 PG 2 WC Thermodynamics; Construction & Building Technology; Engineering, Mechanical SC Thermodynamics; Construction & Building Technology; Engineering GA 111JN UT WOS:000316517700010 ER PT J AU Liu, HQ Bachand, GD AF Liu, Haiqing Bachand, George D. TI Effects of Confinement on Molecular Motor-Driven Self-Assembly of Ring Structures SO CELLULAR AND MOLECULAR BIOENGINEERING LA English DT Article DE Molecular assembly; Kinesin; Self-organization; Molecular crowding; Confinement ID MICROTUBULE MOVEMENTS; THERMAL FLUCTUATIONS; MAGNETIC-FIELDS; KINESIN; TRANSPORT; SHUTTLES; SURFACES; MOTILITY; CHANNELS; CARGO AB Active transport by kinesin molecular motors has been used to assemble ring nanocomposites comprised of biotinylated microtubules and streptavidin-coated quantum dots. Here we studied the effects of two-dimensional surface confinement on ring self-assembly using substrates of microfluidic channels or periodic post arrays. Microfabricated devices were composed of gold-silicon oxide surfaces where the gold surfaces were functionalized with thiol-based self-assembled monolayers, which enabled selective adsorption of kinesin to silicon surfaces. Confinement of ring self-assembly within microfluidic channels was observed as a change in the distribution of ring diameters, specifically by placing an upper limit on the diameter capable of forming in the channels. Confining assembly using periodic post arrays where the edge-to-edge spacing was 2 mu m resulted in a significantly smaller average diameter when compared against those formed in arrays with 5 and 10 mu m spacing. Differences in diameters formed in 5 and 10 mu m arrays were not observed. Observations of ring composite assembly along channel edges on the top surface, as well as around posts in the arrays confirm the fundamental role of active transport-induced mechanical strain in initiating the self-assembly process. C1 [Liu, Haiqing] Sandia Natl Labs, Nanoscale Sci Dept, Albuquerque, NM 87185 USA. [Bachand, George D.] Sandia Natl Labs, Nanosyst Synth & Anal Dept, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. RP Bachand, GD (reprint author), Sandia Natl Labs, Nanosyst Synth & Anal Dept, Ctr Integrated Nanotechnol, POB 5800,MS 1303, Albuquerque, NM 87185 USA. EM gdbacha@sandia.gov FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC0203010]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank Nathan Bouxsein and Marlene Bachand for their insight comments, suggestions, and feedback. We also thank Dr. Andrew Boal for intellectual input regarding gold-thiol functionalization to localize kinesin adsorption. This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, Project KC0203010. 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 6 Z9 6 U1 4 U2 32 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1865-5025 EI 1865-5033 J9 CELL MOL BIOENG JI Cell. Mol. Bioeng. PD MAR PY 2013 VL 6 IS 1 SI SI BP 98 EP 108 DI 10.1007/s12195-012-0256-5 PG 11 WC Cell & Tissue Engineering; Biophysics; Cell Biology SC Cell Biology; Biophysics GA 109GY UT WOS:000316355800010 ER PT J AU Phongikaroon, S Bezzant, RW Simpson, MF AF Phongikaroon, Supathorn Bezzant, Ryan W. Simpson, Michael F. TI Measurements and analysis of oxygen bubble distributions in LiCl-KCl molten salt SO CHEMICAL ENGINEERING RESEARCH & DESIGN LA English DT Article DE Bubble size distribution; Mass transfer coefficient; Diffusion coefficient; Molten salt; Pyroprocessing ID MASS-TRANSFER; OXIDATIVE PRECIPITATION; COALESCENCE; COLUMNS; WASTE AB Transparent system experimental studies have been performed to provide measurement and analysis of oxygen bubble distributions at different sparging rates in LiCl-KCl molten salt at 500 degrees C using a high-speed digital camera and an oxygen sensor. The results reveal that bubble sizes and rise velocities increased with an increase in oxygen sparging rate. The bubbles observed were ellipsoidal in shape, and an equivalent diameter based on the ellipsoid volume was calculated, ranging from 0.00263 m to 0.00407 m. Results also show that the bubble equivalent diameters are normally distributed. A Fanning friction factor correlation was used to predict a bubble's rise velocity. The oxygen mass transfer coefficients were calculated using the oxygenation model; these values were on the order of 10(-4) m/s and followed a decreasing trend corresponding to an increasing bubble size and sparging rate. The diffusivities were calculated based on two different approaches-one based on physics of the bubbles and the other on systematic properties. The diffusivity values calculated from bubble physics are 1.65 x 10(-9) m(2)/s to 8.40 x 10(-9) m(2)/s, which are within the range suggested by literature for gases in liquids of a similar viscosity. Published by Elsevier B.V. on behalf of The Institution of Chemical Engineers. C1 [Phongikaroon, Supathorn; Bezzant, Ryan W.] Univ Idaho, Dept Chem, Ctr Adv Energy Studies, Idaho Falls, ID 83401 USA. [Phongikaroon, Supathorn; Bezzant, Ryan W.] Univ Idaho, Ctr Adv Energy Studies, Mat Engn & Nucl Engn Program, Idaho Falls, ID 83401 USA. [Simpson, Michael F.] Ctr Adv Energy Studies, Idaho Natl Lab, Pyroproc Technol Dept, Idaho Falls, ID 83401 USA. RP Phongikaroon, S (reprint author), Univ Idaho, Dept Chem, Ctr Adv Energy Studies, 995 Univ Blvd, Idaho Falls, ID 83401 USA. EM supathor@uidaho.edu FU US Department of Energy/Idaho National Laboratory/Battelle Energy Alliance-Drawdown Project FX A special thanks to the US Department of Energy/Idaho National Laboratory/Battelle Energy Alliance-Drawdown Project for support funding, to the Center for Advanced Energy Studies for the use of the Radiochemistry Laboratory, and to Michael Shaltry, Robert Hoover and Ammon Williams for technical advice and support throughout the course of the project. NR 21 TC 5 Z9 5 U1 2 U2 21 PU INST CHEMICAL ENGINEERS PI RUGBY PA 165-189 RAILWAY TERRACE, DAVIS BLDG, RUGBY CV21 3HQ, ENGLAND SN 0263-8762 J9 CHEM ENG RES DES JI Chem. Eng. Res. Des. PD MAR PY 2013 VL 91 IS 3 BP 418 EP 425 DI 10.1016/j.cherd.2012.09.010 PG 8 WC Engineering, Chemical SC Engineering GA 111KM UT WOS:000316520200005 ER PT J AU Elguindi, N Rauscher, SA Giorgi, F AF Elguindi, N. Rauscher, S. A. Giorgi, F. TI Historical and future changes in maximum and minimum temperature records over Europe SO CLIMATIC CHANGE LA English DT Article ID 2003 HEAT-WAVE; CLIMATE-CHANGE; MODEL SIMULATIONS; PATTERNS; 21ST-CENTURY AB Recent studies examining changes in temperature record frequency over the continental United States have reported that the number of Tmax records has been increasing over the past 50 years and occurring at twice the frequency of Tmin records. In a stationary climate, the number of records should decrease with time as 1/n, where n is the number of years of record-keeping. Here we seek to understand how European temperature records have changed during the late 20th century and how they are expected to change as greenhouse gases increase during the 21st century, using a new ensemble method to filter out the effect of the starting year in the calculation of the records. We find that until 1980, the ratio of Tmax to Tmin records remains close to one, indicating that the climate was relatively stationary. After 1980, there is a distinct positive trend where the observed ratio averages around four during the early part of the 21st century, indicative of a warming trend. We note considerable spatial variability in the observations. Further, the ratio of Tmax to Tmin records set by the year 2100 as simulated by five RCM simulations reaches values of up to several hundred by the end of the 21st century. However, the changes in record frequency vary spatially over Europe. The models project the highest numbers of Tmax records over the Mediterranean during summer, and Scandinavia during the spring and fall. Tmin records decrease most substantially over eastern Europe and western Russia, and the Mediterranean. Our analysis confirms the value of the use of maximum and minimum temperature records in regional climate change studies. C1 [Elguindi, N.; Giorgi, F.] Abdus Salam Int Ctr Theoret Phys, Earth Syst Phys Sect, Trieste, Italy. [Rauscher, S. A.] Los Alamos Natl Lab, Div Theoret, Fluid Dynam & Solid Mech Grp, Los Alamos, NM USA. RP Elguindi, N (reprint author), Abdus Salam Int Ctr Theoret Phys, Earth Syst Phys Sect, Trieste, Italy. EM nelguind@ictp.it RI Giorgi, Filippo/C-3169-2013 FU European Commission's 6th Framework Programme [GOCE-CT-2003-505539]; U.S. Department of Energy through the LANL/LDRD Program FX We acknowledge the ENSEMBLES project, funded by the European Commission's 6th Framework Programme through contract GOCE-CT-2003-505539. We acknowledge the climate data set from the EU-FP6 project ENSEMBLES (http://www.ensembles-eu.org) and the data providers in the ECA and D project (http://eca.knmi.nl). We thank all of the participating modeling groups for providing the data. SR gratefully acknowledges the support of the U.S. Department of Energy through the LANL/LDRD Program. We would also like to acknowledge the three anonymous reviewers whose thoughtful comments improved this paper. NR 35 TC 11 Z9 11 U1 0 U2 40 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0165-0009 EI 1573-1480 J9 CLIMATIC CHANGE JI Clim. Change PD MAR PY 2013 VL 117 IS 1-2 BP 415 EP 431 DI 10.1007/s10584-012-0528-z PG 17 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA 106FP UT WOS:000316128700028 ER PT J AU Valentini, GL Lassonde, W Khan, SU Min-Allah, N Madani, SA Li, J Zhang, LM Wang, LZ Ghani, N Kolodziej, J Li, HX Zomaya, AY Xu, CZ Balaji, P Vishnu, A Pinel, F Pecero, JE Kliazovich, D Bouvry, P AF Valentini, Giorgio Luigi Lassonde, Walter Khan, Samee Ullah Min-Allah, Nasro Madani, Sajjad A. Li, Juan Zhang, Limin Wang, Lizhe Ghani, Nasir Kolodziej, Joanna Li, Hongxiang Zomaya, Albert Y. Xu, Cheng-Zhong Balaji, Pavan Vishnu, Abhinav Pinel, Fredric Pecero, Johnatan E. Kliazovich, Dzmitry Bouvry, Pascal TI An overview of energy efficiency techniques in cluster computing systems SO CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS LA English DT Article DE Cluster computing; Energy efficiency; Power management; Survey ID DYNAMIC VOLTAGE; PERFORMANCE AB Two major constraints demand more consideration for energy efficiency in cluster computing: (a) operational costs, and (b) system reliability. Increasing energy efficiency in cluster systems will reduce energy consumption, excess heat, lower operational costs, and improve system reliability. Based on the energy-power relationship, and the fact that energy consumption can be reduced with strategic power management, we focus in this survey on the characteristic of two main power management technologies: (a) static power management (SPM) systems that utilize low-power components to save the energy, and (b) dynamic power management (DPM) systems that utilize software and power-scalable components to optimize the energy consumption. We present the current state of the art in both of the SPM and DPM techniques, citing representative examples. The survey is concluded with a brief discussion and some assumptions about the possible future directions that could be explored to improve the energy efficiency in cluster computing. C1 [Valentini, Giorgio Luigi; Lassonde, Walter; Khan, Samee Ullah; Li, Juan; Zhang, Limin] N Dakota State Univ, NDSU CIIT Green Comp & Commun Lab, Dept Elect & Comp Engn, Fargo, ND 58108 USA. [Min-Allah, Nasro; Madani, Sajjad A.] COMSATS Inst Informat Technol, Islamabad, Pakistan. [Wang, Lizhe] Indiana Univ, Bloomington, IN USA. [Ghani, Nasir] Univ New Mexico, Albuquerque, NM 87131 USA. [Kolodziej, Joanna] Univ Bielsko Biala, PL-43300 Bielsko Biala, Poland. [Li, Hongxiang] Univ Louisville, Louisville, KY 40292 USA. [Zomaya, Albert Y.] Univ Sydney, Sydney, NSW 2006, Australia. [Xu, Cheng-Zhong] Wayne State Univ, Detroit, MI USA. [Balaji, Pavan] Argonne Natl Lab, Argonne, IL 60439 USA. [Vishnu, Abhinav] Pacific NW Natl Lab, Richland, WA 99352 USA. [Valentini, Giorgio Luigi; Pinel, Fredric; Pecero, Johnatan E.; Kliazovich, Dzmitry; Bouvry, Pascal] Univ Luxembourg, L-1359 Luxembourg, Luxembourg. RP Khan, SU (reprint author), N Dakota State Univ, NDSU CIIT Green Comp & Commun Lab, Dept Elect & Comp Engn, Fargo, ND 58108 USA. EM giorgio.valentini@ndsu.edu; walter.lassonde@ndsu.edu; samee.khan@ndsu.edu; nasar@comsats.edu.pk; madani@ciit.net.pk; juan.li@ndsu.edu; limin.zhang@ndsu.edu; wanglizh@indiana.edu; nghani@ece.unm.edu; jkolodziej@ath.bielsko.pl; h.li@louisville.edu; albert.zomaya@sydney.edu.au; czxu@wayne.edu; balaji@mcs.anl.gov; abhinav.vishnu@pnl.gov; fredric.pinel@uni.lu; johnatan.pecero@uni.lu; dzmitry.kliazovich@uni.lu; pascal.bouvry@uni.lu RI min-allah, nasro /A-3717-2015; OI min-allah, nasro /0000-0002-3961-5956; Kolodziej, Joanna/0000-0002-5181-8713; Bouvry, Pascal/0000-0001-9338-2834; Wang, Lizhe/0000-0003-2766-0845 NR 44 TC 40 Z9 41 U1 1 U2 18 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1386-7857 J9 CLUSTER COMPUT JI Cluster Comput. PD MAR PY 2013 VL 16 IS 1 BP 3 EP 15 DI 10.1007/s10586-011-0171-x PG 13 WC Computer Science, Information Systems; Computer Science, Theory & Methods SC Computer Science GA 104RG UT WOS:000316011800002 ER PT J AU Ferreira, KB Bridges, PG Brightwell, R Pedretti, KT AF Ferreira, Kurt B. Bridges, Patrick G. Brightwell, Ron Pedretti, Kevin T. TI The impact of system design parameters on application noise sensitivity SO CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS LA English DT Article DE Operating systems interference; Jitter; System balance; Non-blocking collectives ID PERFORMANCE; OPERATIONS AB Operating system (OS) noise, or jitter, is a key limiter of application scalability in high end computing systems. Several studies have attempted to quantify the sources and effects of system interference, though few of these studies show the influence that architectural and system characteristics have on the impact of noise at scale. In this paper, we examine the impact of three such system properties: platform balance, noisy node distribution, and the choice of collective algorithm. Using a previously-developed noise injection tool, we explore how the impact of noise varies with these platform characteristics. We provide detailed performance results that indicate that a system with relatively less network bandwidth is able to absorb more noise than a system with more network bandwidth. Our results also show that application performance can be significantly degraded by only a subset of noisy nodes. Furthermore, the placement of the noisy nodes is also important, especially for applications that make substantial use of tree-based collective communication operations. Lastly, performance results indicate that non-blocking collective operations have the ability to greatly mitigate the impact of OS interference. When combined, these results show that the impact of OS noise is not solely a property of application communication behavior, but is also influenced by other properties of the system architecture and system software environment. C1 [Ferreira, Kurt B.; Brightwell, Ron; Pedretti, Kevin T.] Sandia Natl Labs, Scalable Syst Software Dept, Albuquerque, NM 87185 USA. [Ferreira, Kurt B.; Bridges, Patrick G.] Univ New Mexico, Dept Comp Sci, Albuquerque, NM 87131 USA. RP Ferreira, KB (reprint author), Sandia Natl Labs, Scalable Syst Software Dept, POB 5800, Albuquerque, NM 87185 USA. EM kbferre@sandia.gov; bridges@cs.unm.edu; rbbrigh@sandia.gov; ktpedre@sandia.gov FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; US Department of Energy's Office of Advanced Scientific Computing Research FX 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 authors gratefully acknowledge a number of associates from Sandia National Laboratories for their assistance in this work. We thank Sue Kelly, Bob Ballance, and the entire Red Storm support staff for their tireless support during our dedicated system time. We also wish to thank Courtenay Vaughan for his help in configuring our three representative HPC applications. Lastly, we wish to thank the US Department of Energy's Office of Advanced Scientific Computing Research for their financial support of this work. NR 24 TC 1 Z9 1 U1 0 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1386-7857 J9 CLUSTER COMPUT JI Cluster Comput. PD MAR PY 2013 VL 16 IS 1 BP 117 EP 129 DI 10.1007/s10586-011-0178-3 PG 13 WC Computer Science, Information Systems; Computer Science, Theory & Methods SC Computer Science GA 104RG UT WOS:000316011800010 ER PT J AU Ma, WJ Krishnamoorthy, S Villa, O Kowalski, K Agrawal, G AF Ma, Wenjing Krishnamoorthy, Sriram Villa, Oreste Kowalski, Karol Agrawal, Gagan TI Optimizing tensor contraction expressions for hybrid CPU-GPU execution SO CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS LA English DT Article DE Hybrid CPU plus GPU execution; CUDA; Tensor Contraction Expressions ID GRAPHICS PROCESSING UNITS; COUPLED-CLUSTER THEORY; QUANTUM-CHEMISTRY; PERFORMANCE; PARALLELISM; PROGRAMS; SYSTEMS; ENGINE; MODEL; CUDA AB Tensor contractions are generalized multidimensional matrix multiplication operations that widely occur in quantum chemistry. Efficient execution of tensor contractions on Graphics Processing Units (GPUs) requires several challenges to be addressed, including index permutation and small dimension-sizes reducing thread block utilization. Moreover, to apply the same optimizations to various expressions, we need a code generation tool. In this paper, we present our approach to automatically generate CUDA code to execute tensor contractions on GPUs, including management of data movement between CPU and GPU. To evaluate our tool, GPU-enabled code is generated for the most expensive contractions in CCSD(T), a key coupled cluster method, and incorporated into NWChem, a popular computational chemistry suite. For this method, we demonstrate speedup over a factor of 8.4 using one GPU as compared to one CPU core and over 2.6 when utilizing the entire system using hybrid CPU+GPU solution with 2 GPUs and 5 cores (instead of 7 cores per node). We further investigate tensor contraction code on a new series of GPUs, the Fermi GPUs, and provide several effective optimization algorithms. For the same computation of CCSD(T), on a cluster with Fermi GPUs, we achieve a speedup of 3.4 over a cluster with T10 GPUs. With a single Fermi GPU on each node, we achieve a speedup of 43 over the sequential CPU version. C1 [Ma, Wenjing; Krishnamoorthy, Sriram; Villa, Oreste; Kowalski, Karol] Pacific NW Natl Lab, Computat Sci & Math Div, Richland, WA 99352 USA. [Agrawal, Gagan] Ohio State Univ, Dept Comp Sci & Engn, Columbus, OH 43210 USA. [Kowalski, Karol] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Krishnamoorthy, S (reprint author), Pacific NW Natl Lab, Computat Sci & Math Div, POB 999,MS IN K8-91, Richland, WA 99352 USA. EM wenjing.ma@pnnl.gov; wenjing.ma@pnnl.gov; oreste.villa@pnnl.gov; karol.kowalski@pnnl.gov; agrawal@cse.ohio-state.edu FU Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory; Department of Energy's Office of Biological and Environmental Research; U.S. Department of Energy by the Battelle Memorial Institute [DE-AC06-76RLO-1830]; American Recovery and Reinvestment Act FX This work was supported by the Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory. The experiments were performed using the Barracuda cluster 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. The Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by the Battelle Memorial Institute under Contract DE-AC06-76RLO-1830. The Barracuda cluster was purchased with funds received under the American Recovery and Reinvestment Act. NR 44 TC 6 Z9 6 U1 0 U2 16 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1386-7857 J9 CLUSTER COMPUT JI Cluster Comput. PD MAR PY 2013 VL 16 IS 1 BP 131 EP 155 DI 10.1007/s10586-011-0179-2 PG 25 WC Computer Science, Information Systems; Computer Science, Theory & Methods SC Computer Science GA 104RG UT WOS:000316011800011 ER PT J AU Dai, W Chen, SY Zhang, BW Wang, EK AF Dai Wei Chen Shi-Yong Zhang Ben-Wei Wang En-Ke TI Cold Nuclear Matter Effects on Isolated Prompt Photon and Isolated Prompt Photon plus Jet Productions in Relativistic Heavy-Ion Collisions SO COMMUNICATIONS IN THEORETICAL PHYSICS LA English DT Article DE isolated photon; prompt photon; photon plus jet; cold nuclear matter; effects; heavy ion collisions; EPS09; photon production ID HIGHER-ORDER CORRECTIONS; PARTON SCATTERING; QCD JETS AB We investigate the cold nuclear matter (CNM) effects on isolated prompt photon and isolated prompt photon associated jet productions in nuclear collisions at the NLO accuracy by using the EPS09 NLO nuclear parton distribution functions and their error sets. Nuclear modification factors of isolated prompt photon and isolated prompt photon+jet productions due to CNM effects in p+A and A+A reactions at the RHIC and the LHC are provided with varying rapidity and transverse momentum of the final state photon. It is shown that the CNM effects on isolated prompt photon and photon+jet are modest, which give a small enhancement at low PT region and a more obvious suppression at large p(T) at central rapidity. At forward rapidity a pronounced suppression of gamma as well as gamma+jet is always observed. C1 [Dai Wei; Chen Shi-Yong; Zhang Ben-Wei; Wang En-Ke] Cent China Normal Univ, Key Lab Quark & Lepton Phys MOE, Wuhan 430079, Peoples R China. [Dai Wei; Chen Shi-Yong; Zhang Ben-Wei; Wang En-Ke] Cent China Normal Univ, Inst Particle Phys, Wuhan 430079, Peoples R China. [Zhang Ben-Wei] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. RP Zhang, BW (reprint author), Cent China Normal Univ, Key Lab Quark & Lepton Phys MOE, Wuhan 430079, Peoples R China. EM bwzhang@iopp.ccnu.edu.cn FU Ministry of Education of China [NCET-09-0411]; National Natural Science Foundation of China [11075062, 11221504]; Natural Science Foundation of Hubei Province [2010CDA075]; Self-Determined Research Funds of CCNU FX Supported by the Ministry of Education of China with Project No. NCET-09-0411; by the National Natural Science Foundation of China with Project Nos. 11075062, 11221504; by the Natural Science Foundation of Hubei Province with Project No. 2010CDA075; and by Self-Determined Research Funds of CCNU NR 27 TC 6 Z9 6 U1 0 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0253-6102 J9 COMMUN THEOR PHYS JI Commun. Theor. Phys. PD MAR PY 2013 VL 59 IS 3 BP 349 EP 355 DI 10.1088/0253-6102/59/3/17 PG 7 WC Physics, Multidisciplinary SC Physics GA 106ZL UT WOS:000316184200017 ER PT J AU Padilla-Gamino, JL Bidigare, RR Barshis, DJ Alamaru, A Hedouin, L Hernandez-Pech, X Kandel, F Soon, SL Roth, MS Rodrigues, LJ Grottoli, AG Portocarrero, C Wagenhauser, SA Buttler, F Gates, RD AF Padilla-Gamino, Jacqueline L. Bidigare, Robert R. Barshis, Daniel J. Alamaru, Ada Hedouin, Laetitia Hernandez-Pech, Xavier Kandel, Frederique Soon, Sherril Leon Roth, Melissa S. Rodrigues, Lisa J. Grottoli, Andrea G. Portocarrero, Claudia Wagenhauser, Stephanie A. Buttler, Fenina Gates, Ruth D. TI Are all eggs created equal? A case study from the Hawaiian reef-building coral Montipora capitata SO CORAL REEFS LA English DT Article DE Biochemical phenotype; Coral eggs; Coral reproduction; Egg provisioning; Gamete variation; Maternal effects; Spawner ID ALGAL SYMBIONTS; UV-RADIATION; POCILLOPORA-DAMICORNIS; PHENOTYPIC PLASTICITY; SCLERACTINIAN CORALS; MARINE-INVERTEBRATES; LIPID-COMPOSITION; ENDOLITHIC ALGAE; BLEACHED CORALS; LIFE-HISTORIES AB Parental effects have been largely unexplored in marine organisms and may play a significant role in dictating the phenotypic range of traits in coral offspring, influencing their ability to survive environmental challenges. This study explored parental effects and life-stage differences in the Hawaiian reef-building coral Montipora capitata from different environments by examining the biochemical composition of mature coral colonies and their eggs. Our results indicate that there are large biochemical differences between adults and eggs, with the latter containing higher concentration of lipids (mostly wax esters), ubiquitinated proteins (which may indicate high turnover rate of proteins) and antioxidants (e.g., manganese superoxide dismutase). Adults displayed high phenotypic plasticity, with corals from a high-light environment having more wax esters, lighter tissue delta C-13 signatures and higher Symbiodinium densities than adults from the low-light environment who had higher content of accessory pigments. A green-algal pigment (alpha-carotene) and powerful antioxidant was present in eggs; it is unclear whether this pigment is acquired from heterotrophic food sources or from endolithic green algae living in the adult coral skeletons. Despite the broad phenotypic plasticity displayed by adults, parental investment in the context of provisioning of energy reserves and antioxidant defense was the same in eggs from the different sites. Such equality in investment maximizes the capacity of all embryos and larvae to cope with challenging conditions associated with floating at the surface and to disperse successfully until an appropriate habitat for settlement is found. C1 [Padilla-Gamino, Jacqueline L.; Bidigare, Robert R.; Barshis, Daniel J.; Hedouin, Laetitia; Kandel, Frederique; Soon, Sherril Leon; Portocarrero, Claudia; Wagenhauser, Stephanie A.; Gates, Ruth D.] Univ Hawaii, Hawaii Inst Marine Biol, Kaneohe, HI USA. [Padilla-Gamino, Jacqueline L.; Bidigare, Robert R.; Soon, Sherril Leon; Buttler, Fenina] Univ Hawaii, Dept Oceanog, Honolulu, HI 96822 USA. [Barshis, Daniel J.] Stanford Univ, Hopkins Marine Stn, Pacific Grove, CA 93950 USA. [Alamaru, Ada] Tel Aviv Univ, Dept Zool, IL-69978 Tel Aviv, Israel. [Hedouin, Laetitia] Univ Perpignan, USR CNRS EPHE CRIOBE 3278, Lab Excellence CORAIL, F-66025 Perpignan, France. [Hernandez-Pech, Xavier] Univ Nacl Autonoma Mexico, ICMyL, Puerto Morelos, Mexico. [Roth, Melissa S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Roth, Melissa S.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA USA. [Rodrigues, Lisa J.] Villanova Univ, Dept Geog & Environm, Villanova, PA 19085 USA. [Grottoli, Andrea G.] Ohio State Univ, Sch Earth Sci, Columbus, OH 43210 USA. RP Padilla-Gamino, JL (reprint author), UC Santa Barbara, Santa Barbara, CA USA. EM gamino@lifesci.ucsb.edu RI Grottoli, Andrea/C-9736-2009 FU Mexican National Council for Science and Technology (CONACyT); World Bank Coral Reef Targeted Research program; Center for Microbial Oceanography: Research and Education (C-MORE); National Science Foundation [OCE-0752604, OIA-0554657, OCE-0542415]; Pauley Foundation FX Special thanks to M. Sales, J. Cozo, R. Gabriel, G. Carter, M. Hagedorn, P. Duarte-Quiroga, K. Stender and the wonderful volunteers who helped to collect samples during the spawning events. Thanks to R. Briggs, S. Christensen and Y. Matsui for their invaluable technical support and to K. Ruttenberg for laboratory space. Thanks to M. Gorbunov, R. Kinzie and anonymous reviewers for their helpful comments. JLPG was supported by the Mexican National Council for Science and Technology (CONACyT), the World Bank Coral Reef Targeted Research program and the Center for Microbial Oceanography: Research and Education (C-MORE). The research was funded by the National Science Foundation (OCE-0752604 to RDG and OIA-0554657 administered by the University of Hawai'i, OCE-0542415 to AGG) and the Pauley Foundation. This is HIMB contribution number 1519, SOEST contribution number 8753 and 2007 Pauley Summer Program Contribution number 8. NR 72 TC 13 Z9 13 U1 6 U2 75 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0722-4028 J9 CORAL REEFS JI Coral Reefs PD MAR PY 2013 VL 32 IS 1 BP 137 EP 152 DI 10.1007/s00338-012-0957-1 PG 16 WC Marine & Freshwater Biology SC Marine & Freshwater Biology GA 104TQ UT WOS:000316018600018 ER PT J AU Yue, YF Qiao, ZA Li, XF Binder, AJ Formo, E Pan, ZW Tian, CC Bi, ZH Dai, S AF Yue, Yanfeng Qiao, Zhen-An Li, Xufan Binder, Andrew J. Formo, Eric Pan, Zhengwei Tian, Chengcheng Bi, Zhonghe Dai, Sheng TI Nanostructured Zeolitic Imidazolate Frameworks Derived from Nanosized Zinc Oxide Precursors SO CRYSTAL GROWTH & DESIGN LA English DT Article ID METAL-ORGANIC FRAMEWORK; ROOM-TEMPERATURE SYNTHESIS; CARBON-DIOXIDE CAPTURE; THIN-FILMS; AZOLATE FRAMEWORKS; NANOCRYSTALS; STRATEGY; DESIGN; ZNO AB A facile method for the large scale transformation of ZnO nanocrystals into the corresponding nanocrystals of a zeolitic imidazolate framework was demonstrated. The methodology based on this nanoscale-facilitated transformation can be adapted to synthesize zeolitic imidazolate framework films on versatile substrates through the transformation from ZnO nanoscopic films derived from chemical vapor deposition (CVD) or solution growth. C1 [Yue, Yanfeng; Bi, Zhonghe; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Qiao, Zhen-An; Binder, Andrew J.; Tian, Chengcheng; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Li, Xufan; Pan, Zhengwei] Univ Georgia, Coll Engn, Athens, GA 30602 USA. [Li, Xufan; Pan, Zhengwei] Univ Georgia, Dept Phys & Astron, Athens, GA 30602 USA. [Formo, Eric] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci Div, Oak Ridge, TN 37831 USA. RP Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM dais@ornl.gov RI Li, Xufan/A-8292-2013; Dai, Sheng/K-8411-2015; OI Li, Xufan/0000-0001-9814-0383; Dai, Sheng/0000-0002-8046-3931; Qiao, Zhen-An/0000-0001-6064-9360; Pan, Zhengwei/0000-0002-3854-958X FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy [De-AC-5-00OR22725]; Oak Ridge National Laboratory; U.S. NSF [CAREER DMR-0955908] FX The research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy, under Contract De-AC-5-00OR22725 with Oak Ridge National Laboratory managed and operated by UT-Battelle, LLC. Z.W.P. acknowledges funding by the U.S. NSF (CAREER DMR-0955908). NR 39 TC 27 Z9 27 U1 3 U2 121 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD MAR PY 2013 VL 13 IS 3 BP 1002 EP 1005 DI 10.1021/cg4002362 PG 4 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA 103RO UT WOS:000315936800008 ER PT J AU Zhan, CS Song, XM Xia, J Tong, C AF Zhan, Che-sheng Song, Xiao-meng Xia, Jun Tong, Charles TI An efficient integrated approach for global sensitivity analysis of hydrological model parameters SO ENVIRONMENTAL MODELLING & SOFTWARE LA English DT Article DE Global sensitivity analysis; Statistical emulator; DTVGM; Response surface model; RSMSobol' method ID ADAPTIVE REGRESSION SPLINES; ENVIRONMENTAL-MODELS; MATHEMATICAL-MODELS; WATERSHED MODEL; SWAT MODEL; UNCERTAINTY; CALIBRATION; SIMULATION; DIMENSIONALITY; IDENTIFICATION AB Efficient sensitivity analysis, particularly for the global sensitivity analysis (GSA) to identify the most important or sensitive parameters, is crucial for understanding complex hydrological models, e.g., distributed hydrological models. In this paper, we propose an efficient integrated approach that integrates a qualitative screening method (the Morris method) with a quantitative analysis method based on the statistical emulator (variance-based method with the response surface method, named the RSMSobol' method) to reduce the computational burden of GSA for time-consuming models. Using the Huaihe River Basin of China as a case study, the proposed approach is used to analyze the parameter sensitivity of distributed time-variant gain model (DTVGM). First, the Morris screening method is used to qualitatively identify the parameter sensitivity. Subsequently, the statistical emulator using the multivariate adaptive regression spline (MARS) method is chosen as an appropriate surrogate model to quantify the sensitivity indices of the DTVGM. The results reveal that the soil moisture parameter WM is the most sensitive of all the responses of interest. The parameters Kaw and g(1) are relatively important for the water balance coefficient (WB) and Nash-Sutcliffe coefficient (NS), while the routing parameter RoughRss is very sensitive for the Nash-Sutcliffe coefficient (NS) and correlation coefficient (RC) response of interest. The results also demonstrate that the proposed approach is much faster than the brute-force approach and is an effective and efficient method due to its low CPU cost and adequate degree of accuracy. (c) 2012 Elsevier Ltd. All rights reserved. C1 [Zhan, Che-sheng; Xia, Jun] Chinese Acad Sci, Inst Geog Sci & Nat Resources Res, Key Lab Water Cycle & Related Land Surface Proc, Beijing 100101, Peoples R China. [Song, Xiao-meng] Nanjing Hydraul Res Inst, State Key Lab Hydrol Water Resources & Hydraul En, Nanjing 210029, Jiangsu, Peoples R China. [Tong, Charles] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA. RP Zhan, CS (reprint author), Chinese Acad Sci, Inst Geog Sci & Nat Resources Res, Key Lab Water Cycle & Related Land Surface Proc, Beijing 100101, Peoples R China. EM zhancs2006@gmail.com; xmsong.cn@gmail.com RI Song, Xiaomeng/F-3246-2013 OI Song, Xiaomeng/0000-0003-0504-5972 FU National Basic Research Program of China (973 Program) [2010CB428403]; National Natural Sciences Foundation of China [41271003, 50939006] FX This work was partially supported by the National Basic Research Program of China (973 Program, 2010CB428403) and the National Natural Sciences Foundation of China (41271003, 50939006). We gratefully acknowledge the contribution of Aizhong Ye (Beijing Normal University) and Lu Li (University of Oslo, Norway) for assistance with the DTVGM. The authors are grateful to the reviewers for assistance and thought-provoking comments. NR 86 TC 35 Z9 39 U1 4 U2 59 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1364-8152 J9 ENVIRON MODELL SOFTW JI Environ. Modell. Softw. PD MAR PY 2013 VL 41 BP 39 EP 52 DI 10.1016/j.envsoft.2012.10.009 PG 14 WC Computer Science, Interdisciplinary Applications; Engineering, Environmental; Environmental Sciences SC Computer Science; Engineering; Environmental Sciences & Ecology GA 104EL UT WOS:000315974500004 ER PT J AU Nageswara-Rao, M Stewart, CN Kwit, C AF Nageswara-Rao, Madhugiri Stewart, C. Neal, Jr. Kwit, Charles TI Genetic diversity and structure of natural and agronomic switchgrass (Panicum virgatum L.) populations SO GENETIC RESOURCES AND CROP EVOLUTION LA English DT Article DE Bioenergy feedstock; Genetic variability; Molecular markers; Panicum virgatum; Ploidy; Randomly amplified polymorphic DNA ID NUCLEAR-DNA CONTENT; INTRODUCED POPULATIONS; MARKERS; CONSERVATION; DETERMINANTS; PATTERNS; BIOFUELS; DISTANCE; ENERGY AB Panicum virgatum L. (switchgrass) is an obligate outcrossing C-4 perennial prairie grass currently being pursued for the production of lignocellulosic ethanol. Commercial production of switchgrass for bioenergy has increased substantially in the United States. Understanding the degree of native genetic diversity within and among switchgrass populations will facilitate effective germplasm improvement, conservation, and management programs. In this study, the genetic diversity and differentiation among natural and agronomic switchgrass populations were analyzed at the molecular level by using random amplified polymorphic (RAPD) DNA markers. The mean genetic diversity among populations ranged from 0.051 +/- A 0.136 to 0.243 +/- A 0.214 and the mean genetic similarity among all the switchgrass populations was 0.775. The clustering pattern of switchgrass populations grouped the individuals based on their sites of origin, with agronomic cultivars predominantly separated into distinct clusters. The grouping of individuals within and across the populations was corroborated by principal component analysis. These results are consistent with previous reports for switchgrass accessions. RAPD DNA markers were suitable for quickly estimating the genetic diversity of native and agronomic switchgrass populations, and suggest that introgression of agronomic genes into natural switchgrass populations and subsequent changes in genetic structure may be detectable. C1 [Nageswara-Rao, Madhugiri; Stewart, C. Neal, Jr.; Kwit, Charles] Univ Tennessee, Dept Plant Sci, Knoxville, TN 37996 USA. [Stewart, C. Neal, Jr.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Nageswara-Rao, M (reprint author), Univ Tennessee, Dept Plant Sci, 2431 Joe Johnson Dr, Knoxville, TN 37996 USA. EM mnrbhav@yahoo.com FU Biotechnology Risk Assessment Grant Program USDA National Institute of Food and Agriculture [2010-39211-21699]; BioEnergy Science Center, a Bioenergy Research Center; Office of Biological and Environmental Research in the US Department of Energy Office of Science FX We thank numerous people who facilitated and assisted with field work, including B. Black, S. Bobzin, T. Crabtree, S. Jackson. We also thank S. Eda, M. Hanson, B. Joyce, T. Sparer, G. Wein, and X. Yang for their assistance with laboratory and logistical assistance. Permits to collect switchgrass tissue from Tennessee State Natural Areas were obtained through the Tennessee Department of Environment and Conservation. This project was supported by Biotechnology Risk Assessment Grant Program competitive grant no. 2010-39211-21699 from the USDA National Institute of Food and Agriculture. Neal Stewart Jr. also received support from the BioEnergy Science Center, a Bioenergy Research Center, supported by the Office of Biological and Environmental Research in the US Department of Energy Office of Science. NR 63 TC 6 Z9 6 U1 0 U2 32 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0925-9864 J9 GENET RESOUR CROP EV JI Genet. Resour. Crop Evol. PD MAR PY 2013 VL 60 IS 3 BP 1057 EP 1068 DI 10.1007/s10722-012-9903-x PG 12 WC Agronomy; Plant Sciences SC Agriculture; Plant Sciences GA 104SZ UT WOS:000316016500022 ER PT J AU Cihan, A Birkholzer, JT Zhou, QL AF Cihan, Abdullah Birkholzer, Jens T. Zhou, Quanlin TI Pressure Buildup and Brine Migration During CO2 Storage in Multilayered Aquifers SO GROUND WATER LA English DT Article ID SALINE FORMATIONS; CARBON-DIOXIDE; LEAKY WELLS; SCALE; INJECTION; BASIN; SEQUESTRATION; MANAGEMENT; SYSTEMS; FLOW AB Carbon dioxide injection into deep saline formations may induce large-scale pressure increases and migration of native fluid. Local high-conductivity features, such as improperly abandoned wells or conductive faults, could act as conduits for focused leakage of brine into shallow groundwater resources. Pressurized brine can also be pushed into overlying/underlying formations because of diffuse leakage through low-permeability aquitards, which occur over large areas and may allow for effective pressure bleed-off in the storage reservoirs. This study presents the application of a recently developed analytical solution for pressure buildup and leakage rates in a multilayered aquifer-aquitard system with focused and diffuse brine leakage. The accuracy of this single-phase analytical solution for estimating far-field flow processes is verified by comparison with a numerical simulation study that considers the details of two-phase flow. We then present several example applications for a hypothetical CO2 injection scenario (without consideration of two-phase flow) to demonstrate that the new solution is an efficient tool for analyzing regional pressure buildup in a multilayered system, as well as for gaining insights into the leakage processes of flow through aquitards, leaky wells, and/or leaky faults. This solution may be particularly useful when a large number of calculations needs to be performed, that is, for uncertainty quantification, for parameter estimation, or for the optimization of pressure-management schemes. C1 [Cihan, Abdullah; Birkholzer, Jens T.; Zhou, Quanlin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Cihan, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM acihan@lbl.gov RI Zhou, Quanlin/B-2455-2009; Birkholzer, Jens/C-6783-2011; Cihan, Abdullah/D-3704-2015 OI Zhou, Quanlin/0000-0001-6780-7536; Birkholzer, Jens/0000-0002-7989-1912; FU USEPA, Office of Water under U. S. Department of Energy (USDOE) at LBNL; USEPA, Office of Air and Radiation, under the U. S. Department of Energy (USDOE) at LBNL; Office of Sequestration, Hydrogen, and Clean Coal Fuels, through the National Energy Technology Laboratory, under the USDOE [DE-AC02-05CH11231] FX The authors wish to thank four anonymous reviewers, as well as Curtis M. Oldenburg of Lawrence Berkeley National Laboratory (LBNL), for their careful review of the manuscript and the suggestion of improvements. This work was funded in part by the USEPA, Office of Water and Office of Air and Radiation, under an Interagency Agreement with the U. S. Department of Energy (USDOE) at LBNL. Supplementary funding was provided by the Assistant Secretary for Fossil Energy, Office of Sequestration, Hydrogen, and Clean Coal Fuels, through the National Energy Technology Laboratory, under the USDOE contract DE-AC02-05CH11231. The FORTRAN code developed for computing the analytical solutions can be obtained from the authors upon request. NR 36 TC 29 Z9 29 U1 1 U2 44 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0017-467X J9 GROUND WATER JI Ground Water PD MAR-APR PY 2013 VL 51 IS 2 BP 252 EP 267 DI 10.1111/j.1745-6584.2012.00972.x PG 16 WC Geosciences, Multidisciplinary; Water Resources SC Geology; Water Resources GA 104AK UT WOS:000315961100014 PM 22880722 ER PT J AU Ji, SH Koh, YK Kuhlman, KL Lee, MY Choi, JW AF Ji, Sung-Hoon Koh, Yong-Kwon Kuhlman, Kristopher L. Lee, Moo Yul Choi, Jong Won TI Influence of Pressure Change During Hydraulic Tests on Fracture Aperture SO GROUND WATER LA English DT Article ID HYDROMECHANICAL BEHAVIOR AB In a series of field experiments, we evaluate the influence of a small water pressure change on fracture aperture during a hydraulic test. An experimental borehole is instrumented at the Korea Atomic Energy Research Institute (KAERI) Underground Research Tunnel (KURT). The target fracture for testing was found from the analyses of borehole logging and hydraulic tests. A double packer system was developed and installed in the test borehole to directly observe the aperture change due to water pressure change. Using this packer system, both aperture and flow rate are directly observed under various water pressures. Results indicate a slight change in fracture hydraulic head leads to an observable change in aperture. This suggests that aperture change should be considered when analyzing hydraulic test data from a sparsely fractured rock aquifer. C1 [Ji, Sung-Hoon; Koh, Yong-Kwon; Choi, Jong Won] Korea Atom Energy Res Inst, Radwaste Disposal Technol Dev Div, Taejon, South Korea. [Kuhlman, Kristopher L.] Sandia Natl Labs, Repository Performance Dept, Carlsbad, NM USA. [Lee, Moo Yul] Sandia Natl Labs, Geomech Dept, Albuquerque, NM 87185 USA. RP Ji, SH (reprint author), Korea Atom Energy Res Inst, Radwaste Disposal Technol Dev Div, Taejon, South Korea. EM shji@kaeri.re.kr RI Kuhlman, Kristopher/I-7283-2012 OI Kuhlman, Kristopher/0000-0003-3397-3653 FU Korean Nuclear Energy R&D program of the Ministry of Science and Technology, Korea; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the Korean Nuclear Energy R&D program of the Ministry of Science and Technology, Korea. The authors thank the editor-in-chief and three anonymous reviewers for their constructive comments. 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 19 TC 3 Z9 3 U1 2 U2 26 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0017-467X J9 GROUND WATER JI Ground Water PD MAR-APR PY 2013 VL 51 IS 2 BP 298 EP 304 DI 10.1111/j.1745-6584.2012.00968.x PG 7 WC Geosciences, Multidisciplinary; Water Resources SC Geology; Water Resources GA 104AK UT WOS:000315961100019 PM 22823750 ER PT J AU Cullen, DA Smith, DJ Passaseo, A Tasco, V Stocco, A Meneghini, M Meneghesso, G Zanoni, E AF Cullen, David A. Smith, David J. Passaseo, Adriana Tasco, Vittorianna Stocco, Antonio Meneghini, Matteo Meneghesso, Gaudenzio Zanoni, Enrico TI Electroluminescence and Transmission Electron Microscopy Characterization of Reverse-Biased AlGaN/GaN Devices SO IEEE TRANSACTIONS ON DEVICE AND MATERIALS RELIABILITY LA English DT Article DE Electroluminescence (EL) microscopy; gallium nitride; high electron mobility transistor (HEMT); reverse-bias stress; transmission electron microscopy (TEM) ID MOBILITY TRANSISTORS; POWER DEVICES; RELIABILITY; HEMTS; DEGRADATION AB Reverse-bias stress testing has been applied to a large set of more than 50 AlGaN/GaN high electron mobility transistors, which were fabricated using the same process but with different values of the AlN mole fraction and the AlGaN barrier-layer thickness, as well as different substrates (SiC and sapphire). Two sets of devices having different defect types and densities, related to the different growth conditions and the choice of nucleation layer, were also compared. When subjected to gate-drain (or gate-to-drain and source short-circuited) reverse-bias testing, all devices presented the same time-dependent failure mode, consisting of a significant increase in the gate leakage current. This failure mechanism occurred abruptly during step-stress experiments when a certain negative gate voltage, or "critical voltage," was exceeded or, during constant voltage tests, at a certain time, defined as "time to breakdown." Electroluminescence (EL) microscopy was systematically used to identify localized damaged areas that induced an increase of gate reverse current. This current increase was correlated with the increase of EL intensity, and significant EL emission during tests occurred only when the critical voltage was exceeded. Focused-ion-beam milling produced cross-sectional samples suitable for electron microscopy observation at the sites of failure points previously identified by EL microscopy. In high-defectivity devices, V-defects were identified that were associated with initially high gate leakage current and corresponding to EL spots already present in untreated devices. Conversely, identification of defects induced by reverse-bias testing proved to be extremely difficult, and only nanometer-size cracks or defect chains, extending vertically from the gate edges through the AlGaN/GaN heterojunction, were found. No signs of metal/semiconductor interdiffusion or extended defective areas were visible. The weak dependence on AlGaN properties, the strong process dependence, the time dependence, and the features of the localized damage identified by EL and electron microscopy suggest a multistep failure mechanism initiated by a process-induced weakness of the gate Schottky junction, which enhances current injection into pre-existing defects. As a result, further defects are generated or activated, eventually resulting in a percolation conductive path and permanent damage. A low-impedance path between the device gate and the channel is formed, increasing gate leakage current and possibly resulting in device burnout. C1 [Cullen, David A.] Arizona State Univ, Sch Mat, Tempe, AZ 85287 USA. [Smith, David J.] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA. [Passaseo, Adriana; Tasco, Vittorianna] CNR, Natl Nanotechnol Lab, Nanosci Inst, I-73100 Lecce, Italy. [Stocco, Antonio; Meneghini, Matteo; Meneghesso, Gaudenzio; Zanoni, Enrico] Univ Padua, Dept Informat Engn, I-35131 Padua, Italy. RP Cullen, DA (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM cullenda@ornl.gov RI Cullen, David/A-2918-2015; Tasco, Vittorianna/C-1096-2016; Passaseo, Adriana/C-5136-2016; OI Cullen, David/0000-0002-2593-7866; Tasco, Vittorianna/0000-0002-3392-0976; Passaseo, Adriana/0000-0002-1845-4073; Meneghesso, Gaudenzio/0000-0002-6715-4827; meneghini, matteo/0000-0003-2421-505X FU AFRL [FA8650-08-C-1395]; ONR [N000141010608]; Progetto Giovani "Fundamental Research on GaN optoelectrons"; Progetto di Ateneo FX This work was supported in part by AFRL under Contract FA8650-08-C-1395 (Monitor: Dr. C. Bozada), by ONR under Contract N000141010608 "Failure mechanisms of gallium nitride high electron mobility transistors: A physics-based, non-conventional approach" (Monitor: Dr. Paul Maki), by Progetto Giovani "Fundamental Research on GaN optoelectrons," and by Progetto di Ateneo "Development of normally off gallium nitride power devices for future green power applications" and "AlGaN/GaN high electron mobility transistor reliability: Failure mechanisms and materials properties." NR 28 TC 17 Z9 17 U1 3 U2 71 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1530-4388 J9 IEEE T DEVICE MAT RE JI IEEE Trans. Device Mater. Reliab. PD MAR PY 2013 VL 13 IS 1 BP 126 EP 135 DI 10.1109/TDMR.2012.2221464 PG 10 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA 108AK UT WOS:000316262700017 ER PT J AU Zheng, P Greve, DW Oppenheim, IJ AF Zheng, Peng Greve, David W. Oppenheim, Irving J. TI Langasite Surface Acoustic Wave Gas Sensors: Modeling and Verification SO IEEE TRANSACTIONS ON ULTRASONICS FERROELECTRICS AND FREQUENCY CONTROL LA English DT Article ID SAW DEVICES; TEMPERATURE AB We report finite element simulations of the effect of conductive sensing layers on the surface wave velocity of langasite substrates. The simulations include both the mechanical and electrical influences of the conducting sensing layer. We show that three-dimensional simulations are necessary because of the out-of-plane displacements of the commonly used (0, 138.5, 26.7) Euler angle. Measurements of the transducer input admittance in reflective delay-line devices yield a value for the electromechanical coupling coefficient that is in good agreement with the three-dimensional simulations on bare langasite substrate. The input admittance measurements also show evidence of excitation of an additional wave mode and excess loss resulting from the finger resistance. The results of these simulations and measurements will be useful in the design of surface acoustic wave gas sensors. C1 [Zheng, Peng; Greve, David W.; Oppenheim, Irving J.] Natl Energy Technol Lab, Pittsburgh, PA USA. [Zheng, Peng] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA. [Greve, David W.] Carnegie Mellon Univ, Dept Elect & Comp Engn, Pittsburgh, PA 15213 USA. [Oppenheim, Irving J.] Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15213 USA. RP Zheng, P (reprint author), Covidien Plc, Boulder, CO 80301 USA. EM dg07@andrew.cmu.edu FU U.S. Department of Energy, National Energy Technology Laboratory, an agency of the United States Government, through a URS Energy & Construction, Inc. FX Manuscript received July 11, 2012; accepted December 17, 2012. This project was funded by the U.S. Department of Energy, National Energy Technology Laboratory, an agency of the United States Government, through a support contract with URS Energy & Construction, Inc. Neither the United States Government nor any agency thereof, nor any of their employees, nor URS Energy & Construction, Inc., nor any of their employees, makes any warranty, expressed 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 the trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 22 TC 5 Z9 5 U1 1 U2 27 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-3010 J9 IEEE T ULTRASON FERR JI IEEE Trans. Ultrason. Ferroelectr. Freq. Control PD MAR PY 2013 VL 60 IS 3 BP 579 EP 586 DI 10.1109/TUFFC.2013.2599 PG 8 WC Acoustics; Engineering, Electrical & Electronic SC Acoustics; Engineering GA 107KR UT WOS:000316216200013 PM 23475923 ER PT J AU Oh, SY Maier, H Schroeder, J Richter, GS Elli, D Musser, JM Quenee, LE Missiakas, DM Schneewind, O AF Oh, So-Young Maier, Hannah Schroeder, Jay Richter, G. Stefan Elli, Derek Musser, James M. Quenee, Lauriane E. Missiakas, Dominique M. Schneewind, Olaf TI Vaccine Protection against Bacillus cereus-Mediated Respiratory Anthrax-Like Disease in Mice SO INFECTION AND IMMUNITY LA English DT Article ID CAPILLARY MORPHOGENESIS PROTEIN-2; INHALATION ANTHRAX; PULMONARY ANTHRAX; LETHAL TOXIN; MURINE MODEL; ANTIGEN PA; IN-VIVO; VIRULENCE; RECEPTOR; STRAINS AB Bacillus cereus strains harboring a pXO1-like virulence plasmid cause respiratory anthrax-like disease in humans, particularly in welders. We developed mouse models for intraperitoneal as well as aerosol challenge with spores of B. cereus G9241, harboring pBCXO1 and pBC218 virulence plasmids. Compared to wild-type B. cereus G9241, spores with a deletion of the pBCXO1-carried protective antigen gene (pagA1) were severely attenuated, whereas spores with a deletion of the pBC218-carried protective antigen homologue (pagA2) were not. Anthrax vaccine adsorbed (AVA) immunization raised antibodies that bound and neutralized the pagA1-encoded protective antigen (PA1) but not the PA2 orthologue encoded by pagA2. AVA immunization protected mice against a lethal challenge with spores from B. cereus G9241 or B. cereus Elc4, a strain that had been isolated from a fatal case of anthrax-like disease. As the pathogenesis of B. cereus anthrax-like disease in mice is dependent on pagA1 and PA-neutralizing antibodies provide protection, AVA immunization may also protect humans from respiratory anthrax-like death. C1 [Oh, So-Young; Maier, Hannah; Schroeder, Jay; Richter, G. Stefan; Elli, Derek; Quenee, Lauriane E.; Missiakas, Dominique M.; Schneewind, Olaf] Argonne Natl Lab, Howard Taylor Ricketts Lab, Argonne, IL 60439 USA. [Oh, So-Young; Maier, Hannah; Schroeder, Jay; Richter, G. Stefan; Elli, Derek; Quenee, Lauriane E.; Missiakas, Dominique M.; Schneewind, Olaf] Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA. [Musser, James M.] Methodist Hosp Syst, Dept Pathol & Genom Med, Houston, TX USA. [Musser, James M.] Methodist Hosp, Res Inst, Ctr Mol & Translat Human Infect Dis Res, Houston, TX 77030 USA. RP Schneewind, O (reprint author), Argonne Natl Lab, Howard Taylor Ricketts Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM oschnee@bsd.uchicago.edu FU Region V Great Lakes Regional Center of Excellence (GLRCE) in Biodefense and Emerging Infectious Diseases Consortium (NIH) [1-U54-AI-057153]; NIH/NIAID [R01-AI069227] FX We acknowledge membership within and support from the Region V Great Lakes Regional Center of Excellence (GLRCE) in Biodefense and Emerging Infectious Diseases Consortium (NIH award 1-U54-AI-057153). We thank the Animal Research and Immunology Core of the GLRCE for help with animal experiments. This work was supported by the NIH/NIAID, award R01-AI069227. NR 60 TC 6 Z9 6 U1 0 U2 4 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0019-9567 EI 1098-5522 J9 INFECT IMMUN JI Infect. Immun. PD MAR PY 2013 VL 81 IS 3 BP 1008 EP 1017 DI 10.1128/IAI.01346-12 PG 10 WC Immunology; Infectious Diseases SC Immunology; Infectious Diseases GA 108RH UT WOS:000316313200040 PM 23319564 ER PT J AU Busch, NE Pilat, JF AF Busch, Nathan E. Pilat, Joseph F. TI Disarming Libya? A reassessment after the Arab Spring SO INTERNATIONAL AFFAIRS LA English DT Article AB In 2011, several months after a popular revolt overturned the Gaddafi regime in Libya, Libya's new National Transitional Council announced the discovery of what was later confirmed to be an undeclared stockpile of chemical weapons. This was a startling announcement to many observers, since Libya had publicly renounced its weapons of mass destruction (WMD) programmes in 2003 and had apparently dismantled the programmes soon after. Although the Libyan case had repeatedly been referred to as a positive model' for nonproliferationan instance where a country had voluntarily and peacefully rolled back its WMD programsthis recent discovery forces us to wonder whether the Libyan model' really was as successful as initially described. This article examines the successes, challenges and lessons that can be learned from the Libyan case of WMD renunciation and verification. As one model of cooperative verification, the Libyan case highlights not only the opportunities afforded by monitoring and verification regimes, but also some of the difficulties that any such regime will encounter in real-world circumstances, however positive. C1 [Busch, Nathan E.] Christopher Newport Univ, Newport News, VA 23606 USA. [Busch, Nathan E.] CNU, Ctr Amer Studies, Newport News, VA 23606 USA. [Busch, Nathan E.] Univ Georgia, Athens, GA 30602 USA. [Busch, Nathan E.] Harvard Univ, Cambridge, MA 02138 USA. [Busch, Nathan E.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Pilat, Joseph F.] Los Alamos Natl Lab, Natl Secur Off, Los Alamos, NM 87545 USA. [Pilat, Joseph F.] Woodrow Wilson Int Ctr Scholars, Nonproliferat Forum, Washington, DC USA. [Pilat, Joseph F.] Cornell Univ, Ithaca, NY 14853 USA. [Pilat, Joseph F.] Georgetown Univ, Washington, DC 20057 USA. [Pilat, Joseph F.] Coll William & Mary, Williamsburg, VA 23187 USA. RP Busch, NE (reprint author), Christopher Newport Univ, Newport News, VA 23606 USA. NR 66 TC 2 Z9 2 U1 3 U2 16 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0020-5850 J9 INT AFF JI Int. Aff. PD MAR PY 2013 VL 89 IS 2 SI SI BP 451 EP 475 DI 10.1111/1468-2346.12027 PG 25 WC International Relations SC International Relations GA 107KD UT WOS:000316214700012 ER PT J AU Hicks, BB Novakovskaia, E Dobosy, RJ Pendergrass, WR Callahan, WJ AF Hicks, Bruce B. Novakovskaia, Elena Dobosy, Ronald J. Pendergrass, William R., III Callahan, William J. TI Temporal and Spatial Aspects of Velocity Variance in the Urban Surface Roughness Layer SO JOURNAL OF APPLIED METEOROLOGY AND CLIMATOLOGY LA English DT Article ID TURBULENCE; SPACE; AREAS; TIME AB Data from six urban areas in a nationwide network of sites within the surface roughness layer are examined. It is found that the average velocity variances in time, derived by averaging the conventional variances from a network of n stations, are nearly equal to the velocity variances in space, derived as the variances among the n average velocities. This similarity is modified during sunlit hours, when convection appears to elevate the former. The data show little dependence of the ratio of these two variances on wind speed. It is concluded that the average state of the surface roughness layer in urban and suburban areas like those considered here tends toward an approximate equality of these two measures of variance, much as has been observed elsewhere for the case of forests. C1 [Hicks, Bruce B.] Metcorps, Norris, TN 37828 USA. [Novakovskaia, Elena; Callahan, William J.] Earth Networks Inc, Germantown, MD USA. [Dobosy, Ronald J.; Pendergrass, William R., III] NOAA, Air Resources Lab, Atmospher Turbulence & Diffus Div, Oak Ridge, TN USA. [Dobosy, Ronald J.] Oak Ridge Associated Univ, Oak Ridge, TN USA. RP Hicks, BB (reprint author), Metcorps, POB 1510, Norris, TN 37828 USA. EM hicks.metcorps@gmail.com RI Dobosy, Ronald/C-3303-2016; Pendergrass, William/C-9073-2016 OI Dobosy, Ronald/0000-0001-8399-8774; FU Earth Networks, Inc.; Air Resources Laboratory of NOAA FX The data used in this analysis were provided under a memorandum of understanding between Earth Networks, Inc. (formerly AWS Convergence Technologies, Inc.), and the U.S. National Oceanic and Atmospheric Administration. The data were archived by the NOAA Atmospheric Turbulence and Diffusion Division (of the Air Resources Laboratory), located in Oak Ridge, Tennessee. Comments by anonymous reviewers contributed substantially to this presentation, and it is hoped that related discussion might continue. The work was supported by both Earth Networks, Inc., and the Air Resources Laboratory of NOAA. The principal author serves as a consultant to Earth Networks, Inc. NR 7 TC 1 Z9 1 U1 1 U2 5 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 1558-8424 J9 J APPL METEOROL CLIM JI J. Appl. Meteorol. Climatol. PD MAR PY 2013 VL 52 IS 3 BP 668 EP 681 DI 10.1175/JAMC-D-11-0266.1 PG 14 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 110ST UT WOS:000316466700012 ER PT J AU Koziol, L Essiz, SG Wong, SE Lau, EY Valdez, CA Satcher, JH Aines, RD Lightstone, FC AF Koziol, Lucas Essiz, Sebnem G. Wong, Sergio E. Lau, Edmond Y. Valdez, Carlos A. Satcher, Joe H., Jr. Aines, Roger D. Lightstone, Felice C. TI Computational Analysis of a Zn-Bound Tris(imidazolyl) Calix[6]arene Aqua Complex: Toward Incorporating Second-Coordination Sphere Effects into Carbonic Anhydrase Biomimetics SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID CATALYTIC MECHANISM; DENSITY FUNCTIONALS; PROTON-TRANSFER; SMALL-MOLECULE; MODEL; WATER; CO2; HYDRATION; ZINC(II); CHEMISTRY AB Molecular dynamics simulations and quantum-mechanical calculations were performed to characterize a supra-molecular tris(imidazolyl) calix[6]arene Zn2+ aqua complex, as a biomimetic model for the catalyzed hydration of carbon dioxide to bicarbonate, H2O + CO2 -> H+ + HCO3-. On the basis of potential-of-mean-force (PMF) calculations, stable conformations had distorted 3-fold symmetry and supported either one or zero encapsulated water molecules. The conformation with an encapsulated water molecule is calculated to be lower in free energy than the conformation with an empty cavity (Delta G = 1.2 kcal/mol) and is the calculated free-energy minimum in solution. CO2 molecule partitioning into the cavity is shown to be very facile, proceeding with a barrier of 1.6 kcal/mol from a weak encounter complex which stabilizes the species by about 1.0 kcal/mol. The stabilization energy of CO2 is calculated to be larger than that of H2O (Delta Delta G = 1.4 kcal/mol), suggesting that the complex will preferentially encapsulate CO2 in solution. In contrast, the PMF for a bicarbonate anion entering the cavity is calculated to be repulsive in all nonbonding regions of the cavity, due to the diameter of the calix[6]arene walls. Geometry optimization of the Zn-bound hydroxide complex with an encapsulated CO2 molecule showed that multiple noncovalent interactions direct the reactants into optimal position for nucleophilic addition to occur. The calixarene complex is a structural mimic of the hydrophilic/hydrophobic divide in the enzyme, providing a functional effect for CO2 addition in the catalytic cycle. The results show that Zn-binding calix[6]arene scaffolds can be potential synthetic biomimetics for CO2 hydration catalysis, both in terms of preferentially encapsulating CO2 from solution and by spatially fixing the reactive species inside the cavity. C1 [Essiz, Sebnem G.] Kadir Has Univ, Fac Engn & Nat Sci, Bioinformat & Genet Dept, TR-34083 Istanbul, Turkey. [Koziol, Lucas; Essiz, Sebnem G.; Wong, Sergio E.; Lau, Edmond Y.; Valdez, Carlos A.; Satcher, Joe H., Jr.; Aines, Roger D.; Lightstone, Felice C.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Aines, RD (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM aines1@llnl.gov; lightstone1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Lawrence Livermore National Laboratory [LDRD 10-ERD-035]; Laboratory Directed Research and Development [10-ERD-035] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 with support from Lawrence Livermore National Laboratory (LDRD 10-ERD-035). We thank Laboratory Directed Research and Development for the funding under 10-ERD-035. NR 37 TC 2 Z9 2 U1 2 U2 34 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD MAR PY 2013 VL 9 IS 3 BP 1320 EP 1327 DI 10.1021/ct3008793 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 106TX UT WOS:000316168700003 PM 26587594 ER PT J AU Mardirossian, N Lambrecht, DS McCaslin, L Xantheas, SS Head-Gordon, M AF Mardirossian, Narbe Lambrecht, Daniel S. McCaslin, Laura Xantheas, Sotiris S. Head-Gordon, Martin TI The Performance of Density Functionals for Sulfate-Water Clusters SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID VAN-DER-WAALS; GENERALIZED-GRADIENT-APPROXIMATION; DUAL BASIS-SETS; HYDROGEN-BONDED COMPLEXES; HARTREE-FOCK MODEL; INTERMOLECULAR INTERACTIONS; THERMOCHEMICAL KINETICS; DISPERSION CORRECTIONS; CHARGED ANIONS; M06 SUITE AB The performance of 24 density functionals, Hartree-Fock, and MP2 is assessed with respect to the CCSD(T)/CBS* energetics of 49 sulfate-water clusters with three to six water molecules. Included among the density functionals are GGA, meta-GGA, hybrid GGA, hybrid meta-GGA, and double hybrid density functionals, as well as the LDA. Three types of dispersion corrections (VV10, XDM, and -D) are tested in conjunction with these functionals. The 26 methods are compared using the relative and binding energies of the sulfate-water clusters as the main criteria. It was discovered that a majority of the tested density functionals are unable to simultaneously capture the physics necessary to describe both the relative and binding energies of the anionic solvation clusters. The three density functionals with the best overall performance are XYG3, omega 1397X-2, and XYGJ-OS. The only other density functional that performs comparably to these three double hybrids is M11. A majority of the density functionals that contain a fraction of exact exchange tend to perform well only for the relative energies, while functionals lacking exact exchange generally perform poorly with respect to both criteria. However, the meta-GGA functional, M11-L, stands out due to its superior performance for the relative energies. While dispersion correction functionals cannot replace the accuracy provided by MP2 correlation, it is shown that the proper combination of a hybrid GGA functional (LC-omega PBE) with a dispersion correction functional (VV10) can lead to drastic improvements in the binding energies of the parent functional, while preserving its performance with respect to the relative energies. Ultimately, however, MP2 has the best overall performance out of the 26 benchmarked methods. C1 [Mardirossian, Narbe; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Lambrecht, Daniel S.] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA. [McCaslin, Laura] Univ Texas Austin, Dept Chem & Biochem, Austin, TX 78712 USA. [Xantheas, Sotiris S.] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM mhg@cchem.berkeley.edu RI Xantheas, Sotiris/L-1239-2015; OI Xantheas, Sotiris/0000-0002-6303-1037 FU U.S. Department of Energy [DE-AC02-05CH11231]; US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geo-sciences Biosciences; NSF [CHE-1048789] FX This work was supported in part by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, and by supercomputing resources provided by NERSC. A portion of the computations were performed at EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at PNNL. This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geo-sciences & Biosciences (S.S.X.). Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. We thank Teresa Head-Gordon for providing computational resources. We also acknowledge computational resources obtained under NSF award CHE-1048789. NR 87 TC 37 Z9 37 U1 4 U2 47 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD MAR PY 2013 VL 9 IS 3 BP 1368 EP 1380 DI 10.1021/ct4000235 PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 106TX UT WOS:000316168700008 PM 26587599 ER PT J AU Horsley, M Nikolaev, S Pertica, A AF Horsley, M. Nikolaev, S. Pertica, A. TI Small Satellite Rendezvous Using Differential Lift and Drag SO JOURNAL OF GUIDANCE CONTROL AND DYNAMICS LA English DT Article ID MOLECULE AERODYNAMIC COEFFICIENTS; ENERGY-ACCOMMODATION; MODEL AB The potential benefits of using small satellites are expected to increase if they are operated in groups to form "virtual" satellites, which have the same functionality of a much larger satellite but at a fraction of the cost. Unfortunately, due to third body gravitational forces, solar radiation pressure, and other perturbing forces, the satellites will drift apart if no control mechanism is employed to maintain the formation. This work describes a passive technique that uses the differential aerodynamic forces experienced by two spacecraft to exert a modest amount of control over their relative motion. Each spacecraft is assumed to possess a simple flat plate, which can be oriented to produce aerodynamic lift and drag. A control law is developed that allows the relative positions of the satellites to be controlled by adjusting the orientations of the plates. A simulation of a group of two small satellites will be performed to demonstrate the effectiveness of the method. C1 [Horsley, M.; Nikolaev, S.; Pertica, A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Horsley, M (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave,Mail Stop L-210, Livermore, CA 94550 USA. EM horsley1@llnl.gov; nikolaev2@llnl.gov; pertica1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract no. DE-AC52-07NA27344. The information management release number for this document is LLNL-JRNL-52061 I. The authors wish to thank the anonymous reviewers for their many helpful comments and suggestions. NR 30 TC 5 Z9 6 U1 0 U2 6 PU AMER INST AERONAUTICS ASTRONAUTICS PI RESTON PA 1801 ALEXANDER BELL DRIVE, STE 500, RESTON, VA 22091-4344 USA SN 0731-5090 EI 1533-3884 J9 J GUID CONTROL DYNAM JI J. Guid. Control Dyn. PD MAR-APR PY 2013 VL 36 IS 2 BP 445 EP 453 DI 10.2514/1.57327 PG 9 WC Engineering, Aerospace; Instruments & Instrumentation SC Engineering; Instruments & Instrumentation GA 102GF UT WOS:000315832200008 ER PT J AU Das, T Zhu, JX Graf, MJ AF Das, Tanmoy Zhu, Jian-Xin Graf, Matthias J. TI Self-consistent spin fluctuation spectrum and correlated electronic structure of actinides SO JOURNAL OF MATERIALS RESEARCH LA English DT Review ID MEAN-FIELD THEORY; DENSITY-FUNCTIONAL APPROXIMATIONS; DELTA-PLUTONIUM; ANOMALOUS PROPERTIES; GREENS-FUNCTION; HUBBARD-MODEL; 5F STATES; SYSTEMS; TRANSITION; DIMENSIONS AB We present an overview of various theoretical methods with detailed emphasis on an intermediate Coulomb-U coupling model. This model is based on material-specific ab initio band structure from which correlation effects are computed via self-consistent GW-based self-energy corrections arising from spin fluctuations. We apply this approach to four isostructural intermetallic actinides PuCoIn5, PuCoGa5, PuRhGa5 belonging to the Pu-115 family, and UCoGa5 a member of the U-115 family. The 115 families share the property of spin-orbit split density of states enabling substantial spin fluctuations around 0.5 eV, whose feedback effect on the electronic structure creates mass renormalization and electronic "hot spots," i.e., regions of large spectral weight. A detailed comparison is provided for the angle-resolved and angle-integrated photoemission spectra and de Haas-van Alphen experimental data as available. The results suggest that this class of actinides is adequately described by the intermediate Coulomb interaction regime, where both itinerant and incoherent features coexist in the electronic structure. C1 [Das, Tanmoy; Zhu, Jian-Xin; Graf, Matthias J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Das, T (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM tnmydas@gmail.com RI Das, Tanmoy/F-7174-2013; OI Zhu, Jianxin/0000-0001-7991-3918 FU U.S. DOE through the LDRD Program [DE-AC52-06NA25396]; BES, Division of Materials Sciences and Engineering; NERSC through the Office of Science (BES) [DE-AC02-05CH11231] FX We thank T. Durakiewicz, J.J. Joyce, A.V. Balatsky, R.S. Markiewicz, A. Bansil, P. Werner, P. Oppeneer, F. Ronning, and E.D. Bauer for discussions. Work at the Los Alamos National Laboratory was supported by the U.S. DOE under Contract No. DE-AC52-06NA25396 through the LDRD Program and BES (T.D.), Division of Materials Sciences and Engineering. We acknowledge computing allocations by NERSC through the Office of Science (BES) under Contract No. DE-AC02-05CH11231. NR 82 TC 2 Z9 2 U1 0 U2 12 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0884-2914 EI 2044-5326 J9 J MATER RES JI J. Mater. Res. PD MAR PY 2013 VL 28 IS 5 BP 659 EP 672 DI 10.1557/jmr.2012.423 PG 14 WC Materials Science, Multidisciplinary SC Materials Science GA 107LG UT WOS:000316218000001 ER PT J AU Fildani, A Hubbard, SM Covault, JA Maier, KL Romans, BW Traer, M Rowland, JC AF Fildani, Andrea Hubbard, Stephen M. Covault, Jacob A. Maier, Katherine L. Romans, Brian W. Traer, Miles Rowland, Joel C. TI Erosion at inception of deep-sea channels SO MARINE AND PETROLEUM GEOLOGY LA English DT Article; Proceedings Paper CT Conference on Internal Architecture, Bedforms and Geometry of Turbidite Channels CY JUN 20-21, 2011 CL Geolog Soc, London, ENGLAND HO Geolog Soc DE Deep-sea channels; Incipient channel; Erosional template; Deep-water; Hierarchy ID SINUOUS SUBMARINE CHANNELS; CANYON-FAN TRANSITION; TRES PASOS FORMATION; TURBIDITY CURRENTS; STRATIGRAPHIC EVOLUTION; SEISMIC GEOMORPHOLOGY; CALIFORNIA BORDERLAND; OFFSHORE CALIFORNIA; MAGALLANES BASIN; GROWTH-PATTERNS AB We present a general model for channel inception and evolution in the deep sea by integrating observations from two complementary datasets: (1) high-resolution multibeam bathymetry and chirp sub-bottom profiles of the Lucia Chica channel system on the seafloor offshore central California, and (2) the well-exposed channelized strata of the Tres Pasos Formation in southern Chile. The Lucia Chica channel system shows laterally offset, sub-parallel channels that evolved across a similar gradient, but display different architecture, reflecting the influence of channel maturity and intrinsic cyclicity of channel formation. The stratigraphically oldest channel is narrower with well-developed levees while the younger channelized features are broader and bounded by low-relief levees or no levees at all. The high-resolution Lucia Chica dataset is integrated with detailed field observations of channel axis-to-margin sedimentary facies relationships and the stratigraphic context afforded from depositional-dip continuity in outcrops of the Tres Pasos Formation. Numerous channels from the outcrop belt are characterized by initial erosional stages. By combining these two datasets with numerical analysis, experimental work, and previous interpretations of additional outcropping strata and seafloor examples, we hypothesize that an initial erosional template extending into a basin is a pre-requisite for creation of channels in deep-sea environments. (c) 2012 Elsevier Ltd. All rights reserved. C1 [Fildani, Andrea] Chevron Energy Technol Co, San Ramon, CA 94583 USA. [Hubbard, Stephen M.] Univ Calgary, Dept Geosci, Calgary, AB T2N 1N4, Canada. [Covault, Jacob A.] Chevron Energy Technol Co, Houston, TX 77002 USA. [Maier, Katherine L.; Traer, Miles] Stanford Univ, Dept Geol & Environm Sci, Stanford, CA 94305 USA. [Romans, Brian W.] Virginia Polytech Inst & State Univ, Dept Geosci, Blacksburg, VA 24061 USA. [Rowland, Joel C.] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. RP Fildani, A (reprint author), Chevron Energy Technol Co, 6001 Bollinger Canyon Rd, San Ramon, CA 94583 USA. EM AndreaFildani@chevron.com RI Romans, Brian/G-2035-2010; Hubbard, Stephen/D-6097-2011; OI Hubbard, Stephen/0000-0003-2450-7781; Romans, Brian/0000-0002-3112-0326 NR 99 TC 40 Z9 40 U1 1 U2 39 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0264-8172 J9 MAR PETROL GEOL JI Mar. Pet. Geol. PD MAR PY 2013 VL 41 SI SI BP 48 EP 61 DI 10.1016/j.marpetgeo.2012.03.006 PG 14 WC Geosciences, Multidisciplinary SC Geology GA 110GN UT WOS:000316430700004 ER PT J AU Gandavarapu, SR Sabolsky, K Gerdes, K Sabolsky, EM AF Gandavarapu, Sodith R. Sabolsky, Katarzyna Gerdes, Kirk Sabolsky, Edward M. TI Direct foamed and nano-catalyst impregnated solid-oxide fuel cell (SOFC) cathodes SO MATERIALS LETTERS LA English DT Article DE SOFC; Cathode; Direct foam; Impregnation; Nanomaterial ID HIGH-PERFORMANCE; STRUCTURED ELECTRODES; DOPED CERIA; INFILTRATION; FABRICATION; ELECTROCATALYST AB A binder system containing polyurethane precursors was used to in situ foam (direct foam) a (La0.6Sr0.4)(0.98) (Co-0.2 Fe-0.8)O3-delta (LSCF) cathode composition upon a yttrium-stabilized zirconia (YSZ) electrolyte coated with a porous similar to 10 mu m thick cathode active layer. The YSZ electrolyte was similar to 110 mu m in thickness, and a full cell was created by application of a Ni/(Ce0.9Gd0.1)O(2)cermetas the baseline anode. Cells possessing the foamed LSCF cathode were compared to cells constructed via standard methods in terms of resultant microstructure, electrochemical performance, and introceptive character. The foamed cathode tended to possess a high level of tortuous porosity which was ellipsoidal and interconnected in character. Both the standard and foamed cathode structures were subjected to an infiltration process, and the resultant microstructure was examined. The impregnation efficiency of the foamed cathode was at least similar to 10% greater per deposition than that of an unfoamed porous LSCF cathode. The SOFC with the Pt nano-catalyst impregnated foamed cathode demonstrated a maximum power density of 593 mW/cm(2) utilizing wet H-2 fuel, which is 52% higher than a SOFC with the baseline Pt-impregnated LSCF cathode (similar to 390 mW/cm(2)) at 800 degrees C. The cathode compositional and microstructural alterations obtainable by foaming led to the elevated power performance, which was shown to be quite high relative to standard SOFCs with a thick YSZ electrolyte. Published by Elsevier B.V. C1 [Gandavarapu, Sodith R.; Gerdes, Kirk; Sabolsky, Edward M.] US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA. [Gandavarapu, Sodith R.; Sabolsky, Katarzyna; Sabolsky, Edward M.] W Virginia Univ, Dept Mech & Aerosp Engn, Morgantown, WV 26506 USA. RP Sabolsky, EM (reprint author), W Virginia Univ, Dept Mech & Aerosp Engn, POB 6106, Morgantown, WV 26506 USA. EM Sgandava@mix.wvu.edu; Kathy.Sabolsky@mail.wvu.edu; Kirk.Gerdes@netl.doe.gov; Ed.Sabolsky@mail.wvu.edu FU RES [DE-FE0004000]; Department of Energy, National Energy Technology Laboratory, an agency of the United States Government; URS Energy & Construction, Inc. 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 project was funded by the Department of Energy, National Energy Technology Laboratory, an agency of the United States Government, through a support contract with URS Energy & Construction, Inc. Neither the United States Government nor any agency thereof, nor any of their employees, nor URS Energy & Construction, Inc., nor any of their employees, makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 19 TC 9 Z9 9 U1 3 U2 84 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-577X EI 1873-4979 J9 MATER LETT JI Mater. Lett. PD MAR 1 PY 2013 VL 95 BP 131 EP 134 DI 10.1016/j.matlet.2012.12.099 PG 4 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA 111GL UT WOS:000316509700036 ER PT J AU Artacho, FJA Bailey, DH Borwein, JM Borwein, PB AF Artacho, Francisco J. Aragon Bailey, David H. Borwein, Jonathan M. Borwein, Peter B. TI Walking on Real Numbers SO MATHEMATICAL INTELLIGENCER LA English DT Article ID PLANE C1 [Artacho, Francisco J. Aragon; Borwein, Jonathan M.] Univ Newcastle, Ctr Comp Assisted Res Math & Its Applicat CARMA, Callaghan, NSW 2308, Australia. [Bailey, David H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Borwein, Peter B.] Simon Fraser Univ, IRMACS, Burnaby, BC V5A 1S6, Canada. RP Artacho, FJA (reprint author), Univ Newcastle, Ctr Comp Assisted Res Math & Its Applicat CARMA, Callaghan, NSW 2308, Australia. EM francisco.aragon@ua.es; dhbailey@lbl.gov; jonathan.borwein@newcastle.edu.au RI Aragon Artacho, Francisco Javier/C-2531-2012; OI Borwein, Jonathan/0000-0002-1263-0646 FU [DE-AC02-05CH11231] FX Supported in part by the Director, Office of Computational and Technology Research, Division of Mathematical, Information, and Computational Sciences of the U.S. Department of Energy, under contract number DE-AC02-05CH11231. NR 47 TC 2 Z9 2 U1 1 U2 17 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0343-6993 J9 MATH INTELL JI Math. Intell. PD MAR PY 2013 VL 35 IS 1 BP 42 EP 60 DI 10.1007/s00283-012-9340-x PG 19 WC Mathematics SC Mathematics GA 108AZ UT WOS:000316264400011 ER PT J AU Chueh, WC El Gabaly, F Sugar, JD Bartelt, NC McDaniel, AH Fenton, KR Zavadil, KR Tyliszczak, T Lai, W McCarty, KF AF Chueh, William C. El Gabaly, Farid Sugar, Joshua D. Bartelt, Norman C. McDaniel, Anthony H. Fenton, Kyle R. Zavadil, Kevin R. Tyliszczak, Tolek Lai, Wei McCarty, Kevin F. TI Intercalation Pathway in Many-Particle LiFePO4 Electrode Revealed by Nanoscale State-of-Charge Mapping SO NANO LETTERS LA English DT Article DE Lithium iron phosphate; STXM; X-ray absorption spectroscopy; phase transformation; mosaic ID DOMINO-CASCADE MODEL; PHASE-TRANSFORMATION; LI-INSERTION/EXTRACTION; BATTERY; NANOPARTICLES; LIXFEPO4; KINETICS; ENERGY; SPECTROSCOPY; TRANSITION AB The intercalation pathway of lithium iron phosphate (LFP) in the positive electrode of a lithium-ion battery was probed at the similar to 40 nm length scale using oxidation-state-sensitive X-ray microscopy. Combined with morphological observations of the same exact locations using transmission electron microscopy, we quantified the local state-of-charge of approximately 450 individual LFP particles over nearly the entire thickness of the porous electrode. With the electrode charged to 50% state-of-charge in 0.5 h, we observed that the overwhelming majority of particles were either almost completely delithiated or lithiated. Specifically, only similar to 2% of individual particles were at an intermediate state-of-charge. From this small fraction of particles that were actively undergoing delithiation, we conclude that the time needed to charge a particle is similar to 1/50 the time needed to charge the entire particle ensemble. Surprisingly, we observed a very weak correlation between the sequence of delithiation and the particle size, contrary to the common expectation that smaller particles delithiate before larger ones. Our quantitative results unambiguously confirm the mosaic (particle-by-particle) pathway of intercalation and suggest that the rate-limiting process of charging is initiating the phase transformation by, for example, a nucleation-like event. Therefore, strategies for further enhancing the performance of LFP electrodes should not focus on increasing the phase-boundary velocity but on the rate of phase-transformation initiation. C1 [Chueh, William C.; El Gabaly, Farid; Sugar, Joshua D.; Bartelt, Norman C.; McDaniel, Anthony H.; McCarty, Kevin F.] Sandia Natl Labs, Livermore, CA 94551 USA. [Fenton, Kyle R.; Zavadil, Kevin R.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Tyliszczak, Tolek] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Lai, Wei] Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. RP Chueh, WC (reprint author), Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. EM wchueh@stanford.edu RI McCarty, Kevin/F-9368-2012; Lai, Wei/E-8942-2011 OI McCarty, Kevin/0000-0002-8601-079X; Lai, Wei/0000-0002-9258-5573 FU U.S. Department of Energy through Sandia Laboratory Directed research and Development program [DE-AC04-94AL85000]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Basic Energy Science, Division of Materials Sciences and Engineering FX The research was supported by the U.S. Department of Energy through the Sandia Laboratory Directed research and Development program under Contract DE-AC04-94AL85000. 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. W.C.C. was also supported by an appointment to the Sandia Truman Fellowship in the National Security Science and Engineering. F.E.G., K.R.Z., N.C.B., and K.F.M. acknowledge support from the Office of Basic Energy Science, Division of Materials Sciences and Engineering. W.L. acknowledges Michigan State University for providing the start-up package. Finally, the authors are grateful to A.L.D. Kilcoyne at the Advanced Light Source for his assistance with the X-ray microscopy experiments, M. Homer at Sandia for preparing samples, and Y. Li at Stanford for data analysis. NR 39 TC 90 Z9 90 U1 16 U2 256 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 866 EP 872 DI 10.1021/nl3031899 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800003 PM 23362838 ER PT J AU Padilha, LA Bae, WK Klimov, VI Pietryga, JM Schaller, RD AF Padilha, Lazaro A. Bae, Wan K. Klimov, Victor I. Pietryga, Jeffrey M. Schaller, Richard D. TI Response of Semiconductor Nanocrystals to Extremely Energetic Excitation SO NANO LETTERS LA English DT Article DE Nanocrystal; quantum dot; multiexciton; charged nanocrystal; radiation detection; cathodoluminescence ID COLLOIDAL QUANTUM DOTS; HOT-CARRIER TRANSFER; CDSE NANOCRYSTALS; BLINKING; CATHODOLUMINESCENCE; IRRADIATION; COMPOSITES; IONIZATION; DEPENDENCE; EFFICIENT AB Using a combination of transient photoluminescence and transient cathodoluminescence (trCL) we, for the first time, identify and quantify the distribution of electronic excitations in colloidal semiconductor nanocrystals (NCs) under high-energy excitation. Specifically, we compare the temporally and spectrally resolved radiative recombination produced following excitation with 3.1 eV, subpicosecond photon pulses, or with ionizing radiation in the form of 20 keV picosecond electron pulses. Using this approach, we derive excitation branching ratios produced in the scenario of energetic excitation of NCs typical of X-ray, neutron, or gamma-ray detectors. Resultant trCL spectra and dynamics for CdSe NCs indicate that all observable emission can be attributed to recombination between states within the quantum-confined nanostructure with particularly significant yields of trions and multiexcitons produced by carrier multiplication. Our observations offer direct insight into the transduction of atomic excitation into quantum-confined states within NCs, explain that the root cause of poor performance in previous scintillation studies arises from efficient nonradiative Auger recombination, and suggest routes for improved detector materials. C1 [Padilha, Lazaro A.; Bae, Wan K.; Klimov, Victor I.; Pietryga, Jeffrey M.] Los Alamos Natl Lab, Chem Div, Los Alamos, NM 87545 USA. [Schaller, Richard D.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Schaller, Richard D.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. RP Pietryga, JM (reprint author), Los Alamos Natl Lab, Chem Div, POB 1663, Los Alamos, NM 87545 USA. EM pietryga@lanl.gov; schaller@anl.gov RI Padilha, Lazaro/G-1523-2013; OI Klimov, Victor/0000-0003-1158-3179 FU Los Alamos National Laboratory LDRD program; Chemical Sciences, Bioscience and Geosciences Division of the Office of Basic Energy Sciences (BES), Office of Science, U.S. Department of Energy; Center for Nanoscale Materials, a U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CH11357] FX LAP., W.K.B., and J.M.P. were supported by the Los Alamos National Laboratory LDRD program. V.I.K. was supported by Chemical Sciences, Bioscience and Geosciences Division of the Office of Basic Energy Sciences (BES), Office of Science, U.S. Department of Energy. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract No. DE-AC02-06CH11357. NR 50 TC 14 Z9 14 U1 6 U2 108 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 925 EP 932 DI 10.1021/nl400141w PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800011 PM 23373470 ER PT J AU Kim, SM Hsu, A Araujo, PT Lee, YH Palacios, T Dresselhaus, M Idrobo, JC Kim, KK Kong, J AF Kim, Soo Min Hsu, Allen Araujo, P. T. Lee, Yi-Hsien Palacios, Tomas Dresselhaus, Mildred Idrobo, Juan-Carlos Kim, Ki Kang Kong, Jing TI Synthesis of Patched or Stacked Graphene and hBN Flakes: A Route to Hybrid Structure Discovery SO NANO LETTERS LA English DT Article DE Boron nitride; graphene; hybrid; chemical vapor deposition; heterostructure ID HEXAGONAL BORON-NITRIDE; CHEMICAL-VAPOR-DEPOSITION; H-BN; FILMS; HETEROSTRUCTURES; LAYER; EDGES; SEMICONDUCTOR; DOMAINS; ZIGZAG AB Two-dimensional (20) materials such as graphene and hexagonal boron nitride (hBN) have attracted significant attention due to their remarkable properties. Numerous interesting graphene/hBN hybrid structures have been proposed but their implementation has been very limited. In this work, the synthesis of patched structures through consecutive chemical vapor deposition (CVD) on the same substrate was investigated. Both in-plane junctions and stacked layers were obtained. For stacked layers, depending on the synthesis sequence, in one case turbostratic stacking with random rotations were obtained. In another, "AA-like", slightly twisted stacking between graphene and hBN was observed with lattice orientation misalignment consistently to be <1 degrees. Raman characterizations not only confirmed that hBN is a superior substrate but also revealed for the first time that a graphene edge with hBN passivation displays reduced D band intensity compared to an open edge. These studies pave the way for the proposed well-ordered graphene/hBN structures and outline exciting future directions for hybrid 2D materials. C1 [Kim, Soo Min; Hsu, Allen; Araujo, P. T.; Lee, Yi-Hsien; Palacios, Tomas; Dresselhaus, Mildred; Kim, Ki Kang; Kong, Jing] MIT, Dept Elect Engn & Comp Sci, Cambridge, MA 02139 USA. [Dresselhaus, Mildred] MIT, Dept Phys, Cambridge, MA 02139 USA. [Idrobo, Juan-Carlos] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Kim, Soo Min] Korea Inst Sci & Technol, Inst Adv Composite Mat, Jeollabuk Do 565902, South Korea. [Kim, Ki Kang] Dongguk Univ, Dept Energy & Mat Engn, Seoul 100715, South Korea. RP Idrobo, JC (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM idrobojc@ornl.gov; kkkim@dongguk.edu; jingkong@mit.edu RI Idrobo, Juan/H-4896-2015 OI Idrobo, Juan/0000-0001-7483-9034 FU National Science Foundation [NSF DMR 0845358]; Materials, Structures and Device (MSD) Center; Semiconductor Research Corporation program; MIT/Army Institute for Soldier Nanotechnologies (ISN); Leading Foreign Research Institute Recruitment Program through National Research Foundation of Korea (NRF); Ministry of Education, Science, and Technology (MEST) [2012-00109]; Graphene Approaches to Terahertz Electronics (GATE) - MURI [N00014-09-1-1063]; ORNL's Shared Research Equipment (ShaRE) User Facility Program; Office of Basic Energy Sciences, U.S. Department of Energy; Korea Institute of Science and Technology (KIST) Institutional Program FX This work is partially supported by the National Science Foundation under award number NSF DMR 0845358 and the Materials, Structures and Device (MSD) Center, one of the five programs in the focus center research program (FCRP), a Semiconductor Research Corporation program. A.H. acknowledges the support from MIT/Army Institute for Soldier Nanotechnologies (ISN). K.K.K. acknowledges the support from Leading Foreign Research Institute Recruitment Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science, and Technology (MEST) (No. 2012-00109). J.K. and M.S.D. acknowledge the Graphene Approaches to Terahertz Electronics (GATE) - MURI Grant N00014-09-1-1063. J.C.I. acknowledges support by ORNL's Shared Research Equipment (ShaRE) User Facility Program, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. This work was also partially supported by the Korea Institute of Science and Technology (KIST) Institutional Program. NR 49 TC 71 Z9 73 U1 20 U2 316 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 933 EP 941 DI 10.1021/nl303760m PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800012 PM 23414526 ER PT J AU Li, C Yu, YF Chi, MF Cao, LY AF Li, Chun Yu, Yifei Chi, Miaofang Cao, Linyou TI Epitaxial Nanosheet-Nanowire Heterostructures SO NANO LETTERS LA English DT Article DE Heterostructures; epitaxial growth; nanosheets; nanowires; germanium sulfide; three-dimensional nanostructures ID CORE-SHELL; 2-DIMENSIONAL SYSTEMS; QUANTUM DOTS; GROWTH; DEPOSITION; NANORODS; GES AB We demonstrate synthesis of a new type of heterostructures that comprise two-dimensional (2D) nanosheets (NSs) epitaxially grown at one-dimensional (1D) nanowires (NWs). The synthesis involves materials with a graphite-like layered structure in which covalently bonded layers are held by weak van der Waals forces. GeS was used as a prototype material in this work. The synthesis also involves a seeded-growth process, where GeS NWs are grown first as seeds followed by a seeded growth of NSs at the pre-grown NWs. We observe that exposing the pre-grown NWs to air prior to the seeded growth is critical for the formation of NSs to yield NS-NW heterostructures. Our experimental results suggest that this might be due to a mild oxidation at the NW surface caused by the air exposure, which could subsequently facilitate the nucleation of NSs at the NWs. It also suggests that the surface oxidation needs to be controlled in a proper range in order to achieve optimized NS growths. We believe that this synthetic strategy may generally apply to the growth of NS-NW heterostructures of other layered chalcogenide materials. NS-NW heterostructures provide capabilities to monolithically integrate the functionality of 1D NWs and 2D NSs into a 3D space. It holds great potential in applications that request complex nanomaterials with multiple functionality, high surface area, and efficient charge transport, such as energy storage, chemical sensing, solar energy conversion, and 3D electric and photonic devices. C1 [Li, Chun; Yu, Yifei; Cao, Linyou] N Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA. [Cao, Linyou] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Chi, Miaofang] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Cao, LY (reprint author), N Carolina State Univ, Dept Mat Sci & Engn, Box 7907, Raleigh, NC 27695 USA. EM lcao2@ncsu.edu RI li, chun /H-2955-2013; Chi, Miaofang/Q-2489-2015 OI li, chun /0000-0002-8190-9843; Chi, Miaofang/0000-0003-0764-1567 FU Army Research Office [W911NF-11-1-0529]; Ralph E. Powe Junior Faculty Enhancement Award for Oak Ridge Associated Universities; Office of Basic Energy Sciences, U.S. Department of Energy FX The authors acknowledge support from the Army Research Office (W911NF-11-1-0529). L.C. acknowledges a Ralph E. Powe Junior Faculty Enhancement Award for Oak Ridge Associated Universities. Part of the TEM work was performed at ShaRE user facility at ORNL, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. NR 25 TC 20 Z9 20 U1 13 U2 165 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 948 EP 953 DI 10.1021/nl303876a PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800014 PM 23394548 ER PT J AU Fickenscher, M Shi, T Jackson, HE Smith, LM Yarrison-Rice, JM Zheng, CL Miller, P Etheridge, J Wong, BM Gao, Q Deshpande, S Tan, HH Jagadish, C AF Fickenscher, Melodie Shi, Teng Jackson, Howard E. Smith, Leigh M. Yarrison-Rice, Jan M. Zheng, Changlin Miller, Peter Etheridge, Joanne Wong, Bryan M. Gao, Qiang Deshpande, Shriniwas Tan, Hark Hoe Jagadish, Chennupati TI Optical, Structural, and Numerical Investigations of GaAs/AlGaAs Core-Multishell Nanowire Quantum Well Tubes SO NANO LETTERS LA English DT Article DE Nanowire; quantum confinement; excitation spectroscopy; modeling ID SHELL NANOWIRES; GAAS NANOWIRES; SEGREGATION; STEM AB The electronic properties of thin, nanometer scale GaAs quantum well tubes embedded inside the AlGaAs shell of a GaAs core-multishell nanowire are investigated using optical spectroscopies. Using numerical simulations to model cylindrically and hexagonally symmetric systems, we correlate these electronic properties with structural characterization by aberration-corrected scanning transmission electron microscopy of nanowire cross sections. These tubular quantum wells exhibit extremely high quantum efficiency and intense emission for extremely low submicrowatt excitation powers in both photoluminescence and photoluminescence excitation measurements. Numerical calculations of the confined eigenstates suggest that the electrons and holes in their ground states are confined to extremely localized one-dimensional filaments at the corners of the hexagonal structure which extend along the length of the nanowire. C1 [Fickenscher, Melodie; Shi, Teng; Jackson, Howard E.; Smith, Leigh M.] Univ Cincinnati, Dept Phys, Cincinnati, OH 45221 USA. [Yarrison-Rice, Jan M.] Miami Univ, Dept Phys, Oxford, OH 45056 USA. [Zheng, Changlin; Miller, Peter; Etheridge, Joanne] Monash Univ, Monash Ctr Electron Microscopy, Clayton, Vic 3800, Australia. [Wong, Bryan M.] Sandia Natl Labs, Livermore, CA 94551 USA. [Gao, Qiang; Deshpande, Shriniwas; Tan, Hark Hoe; Jagadish, Chennupati] Australian Natl Univ, Dept Elect Mat Engn, Res Sch Phys & Engn, Canberra, ACT 0200, Australia. RP Smith, LM (reprint author), Univ Cincinnati, Dept Phys, Cincinnati, OH 45221 USA. EM leigh.smith@uc.edu RI Wong, Bryan/B-1663-2009; Smith, Leigh/A-1071-2009; Tan, Hark Hoe/M-1148-2015 OI Wong, Bryan/0000-0002-3477-8043; Smith, Leigh/0000-0002-3950-1713; Tan, Hark Hoe/0000-0002-7816-537X FU National Science Foundation [DMA-1105362, 1105121, ECCS-1100489]; Solid-State Lighting Science Center, an Energy Frontier Research Center (EFRC); U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (BES); BES Division of Materials Science and Engineering; Laboratory Directed Research and Development program at Sandia National Laboratories; United States Department of Energy [DE-AC04-94-AL85000]; Australian Research Council (ARC); ARC [LE0454166] FX We acknowledge the help of Yanan Guo and Jin Zou of the University of Queensland who prepared the nanowire cross sections. We acknowledge the support of the National Science Foundation through Grants DMA-1105362, 1105121, and ECCS-1100489. B.M.W. was supported by the Solid-State Lighting Science Center, an Energy Frontier Research Center (EFRC) funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (BES), and the BES Division of Materials Science and Engineering. Additional support provided by the Laboratory Directed Research and Development program at Sandia National Laboratories, a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94-AL85000. We also acknowledge the support of the Australian Research Council (ARC). The Australian National Fabrication Facility is acknowledged for access to the growth facilities used in this research. The FEI Titan3 80-300 S/TEM at Monash Centre for Electron Microscopy was funded by the ARC Grant LE0454166. NR 13 TC 52 Z9 52 U1 4 U2 88 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 1016 EP 1022 DI 10.1021/nl304182j PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800024 PM 23421755 ER PT J AU Xiong, SS Dunphy, DR Wilkinson, DC Jiang, Z Strzalka, J Wang, J Su, YR de Pablo, JJ Brinker, CJ AF Xiong, Shisheng Dunphy, Darren R. Wilkinson, Dan C. Jiang, Zhang Strzalka, Joseph Wang, Jin Su, Yongrui de Pablo, Juan J. Brinker, C. Jeffrey TI Revealing the Interfacial Self-Assembly Pathway of Large-Scale, Highly-Ordered, Nanoparticle/Polymer Monolayer Arrays at an Air/Water Interface SO NANO LETTERS LA English DT Article DE Interfacial assembly; GISAXS; nanoparticle; polymer; nanocomposite; monolayer array ID X-RAY-SCATTERING; NANOCRYSTAL SUPERLATTICES; GOLD NANOPARTICLES; LITHOGRAPHY; BINARY; FILMS; AREA AB The pathway of interfacial self-assembly of large-scale, highly ordered 2D nanoparticle/polymer monolayer or bilayer arrays from a toluene solution at an air/water interface was investigated using grazing-incidence small-angle scattering at a synchrotron source. Interfacial-assembly of the ordered nanoparticle/polymer array was found to occur through two stages: formation of an incipient randomly close-packed interfacial monolayer followed by compression of the monolayer to form a close-packed lattice driven by solvent evaporation from the polymer. Because the nanoparticles are hydrophobic, they localize exclusively to the polymer-air interface during self-assembly, creating a through thickness asymmetric film as confirmed by X-ray reflectivity. The interfacial self-assembly approach can be extended to form binary NP/polymer arrays. It is anticipated that by understanding the interfacial self-assembly pathway, this simple evaporative procedure could be conducted as a continuous process amenable to large area nanoparticle-based manufacturing needed for emerging energy technologies. C1 [Xiong, Shisheng; Dunphy, Darren R.; Wilkinson, Dan C.; Brinker, C. Jeffrey] Univ New Mexico, Dept Chem & Nucl Engn, NSF Ctr Microengn Mat, Albuquerque, NM 87131 USA. [Jiang, Zhang; Strzalka, Joseph; Wang, Jin] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Su, Yongrui; de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Brinker, C. Jeffrey] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. RP Dunphy, DR (reprint author), Univ New Mexico, Dept Chem & Nucl Engn, NSF Ctr Microengn Mat, Albuquerque, NM 87131 USA. EM ddunphy@unm.edu; cjbrink@sandia.gov RI Jiang, Zhang/A-3297-2012 OI Jiang, Zhang/0000-0003-3503-8909 FU DOE Basic Energy Sciences [DE-FG02-02-ER15368]; DOE Office of Basic Energy Sciences Molecular Nanocomposite Program; NSET [DEFG03-02ER 15638]; National Institute for NanoEngineering (NINE) program at Sandia National Laboratories; Laboratory Directed Research and Development program at Sandia National Laboratories FX This work was supported by DOE Basic Energy Sciences grant DE-FG02-02-ER15368, the DOE Office of Basic Energy Sciences Molecular Nanocomposite Program and NSET Program DEFG03-02ER 15638, the National Institute for NanoEngineering (NINE) program at Sandia National Laboratories, and by the Laboratory Directed Research and Development program at Sandia National Laboratories. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department NR 26 TC 10 Z9 10 U1 8 U2 174 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 1041 EP 1046 DI 10.1021/nl304253y PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800028 PM 23360394 ER PT J AU Padilha, LA Stewart, JT Sandberg, RL Bae, WK Koh, WK Pietryga, JM Klimov, VI AF Padilha, Lazaro A. Stewart, John T. Sandberg, Richard L. Bae, Wan Ki Koh, Weon-Kyu Pietryga, Jeffrey M. Klimov, Victor I. TI Aspect Ratio Dependence of Auger Recombination and Carrier Multiplication in PbSe Nanorods SO NANO LETTERS LA English DT Article DE Nanocrystal; quantum dot; nanorod; carrier multiplication; multiexciton; Auger recombination ID MULTIPLE EXCITON GENERATION; SEMICONDUCTOR QUANTUM DOTS; MULTIEXCITON GENERATION; ELECTRON RELAXATION; COLLOIDAL PBSE; SINGLE-PHOTON; SOLAR-CELLS; NANOCRYSTALS; ABSORPTION; EFFICIENCY AB Nanomaterials with efficient carrier multiplication (CM), that is, generation of multiple electron-hole pairs by single photons, have been the object of intense scientific interest as potential enablers of high efficiency generation-III photovoltaics. In this work, we explore nanocrystal shape control as a means for enhancing CM. Specifically, we investigate the influence of aspect ratio (rho) of PbSe nanorods (NRs) on both CM and the inverse of this process, Auger recombination. We observe that Auger lifetimes in NRs increase with increasing particle volume and for a fixed cross-sectional size follow a linear dependence on the NR length. For a given band gap energy, the CM efficiency in NRs shows a significant dependence on aspect ratio and exhibits a maximum at rho similar to 6-7 for which the multiexciton yields are a factor of ca. 2 higher than those in quantum dots with a similar bandgap energy. To rationalize our experimental observations, we analyze the influence of dimensionality on both CM and non-CM energy-loss mechanisms and offer possible explanations for the seemingly divergent effects the transition from zero- to one-dimensional confinement has on the closely related processes of Auger recombination and CM. C1 [Padilha, Lazaro A.; Stewart, John T.; Sandberg, Richard L.; Bae, Wan Ki; Koh, Weon-Kyu; Pietryga, Jeffrey M.; Klimov, Victor I.] Los Alamos Natl Lab, Ctr Adv Solar Photophys, Div Chem, Los Alamos, NM 87545 USA. RP Klimov, VI (reprint author), Los Alamos Natl Lab, Ctr Adv Solar Photophys, Div Chem, POB 1663, Los Alamos, NM 87545 USA. EM klimov@lanl.gov RI Padilha, Lazaro/G-1523-2013; Koh, Weon-kyu/G-8623-2013; OI Sandberg, Richard/0000-0001-9719-8188; Koh, Weon-kyu/0000-0002-6913-4184; Klimov, Victor/0000-0003-1158-3179 FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) FX This work was performed within the Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES). We thank E. Dauler, K. Berggren, and J. Stern for providing the SNSPD devices and Martin J. Stevens, Burm Baek, and Sae Woo Nam from NIST-Boulder for help in maintaining the SNSPD. NR 58 TC 47 Z9 48 U1 7 U2 84 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 1092 EP 1099 DI 10.1021/nl304426y PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800036 PM 23360573 ER PT J AU Marchuk, K Ha, JW Fang, N AF Marchuk, Kyle Ha, Ji Won Fang, Ning TI Three-Dimensional High-Resolution Rotational Tracking with Superlocalization Reveals Conformations of Surface-Bound Anisotropic Nanoparticles SO NANO LETTERS LA English DT Article DE Total internal reflection scattering (TIRS); single-particle; orientation determination; gold nanorods; superlocalization; phospholipids ID GOLD NANORODS; QUANTUM DOTS; FLUORESCENCE INTERMITTENCY; ORIENTATION SENSORS; MYOSIN-V; MICROSCOPY; DYNAMICS; POLARIZATION AB The ability to directly follow three-dimensional rotational movement of anisotropic nanoparticles will greatly enhance our understanding of the way nanoparticles interact with surfaces. Herein, we demonstrate dual-color total internal reflection scattering microscopy as a tool to probe the interactions of plasmonic gold nanorods with functional surfaces. By taking advantage of both the short and long axis surface plasmon resonance scattering enhancement, we are able to decipher both in-plane and out-of-plane gold nanorod motion relative to the sample surface with equally high resolution. In combination with superlocalization through point spread function fitting, we overcome the four-quadrant angular degeneracy of gold nanorods in the focal plane of the objective and resolve conformations of surface-bound anisotropic nanoparticles in unprecedented detail. C1 [Fang, Ning] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Fang, N (reprint author), Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. EM nfang@iastate.edu RI Fang, Ning/A-8456-2011 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358] FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract no. DE-AC02-07CH11358. NR 26 TC 16 Z9 16 U1 2 U2 42 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 1245 EP 1250 DI 10.1021/nl304764w PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800060 PM 23384297 ER PT J AU Nanayakkara, SU Cohen, G Jiang, CS Romero, MJ Maturova, K Al-Jassim, M van de Lagemaatt, J Rosenwaks, Y Luther, JM AF Nanayakkara, Sanjini U. Cohen, Gilad Jiang, Chun-Sheng Romero, Manuel J. Maturova, Klara Al-Jassim, Mowafak van de lagemaatt, Jao Rosenwaks, Yossi Luther, Joseph M. TI Built-in Potential and Charge Distribution within Single Heterostructured Nanorods Measured by Scanning Kelvin Probe Microscopy SO NANO LETTERS LA English DT Article DE Charge transfer doping; heterostructured nanomaterials; colloidal nanorods; built-in potential; scanning Kelvin probe microscopy ID ELECTROSTATIC FORCE MICROSCOPY; CORE-SHELL NANOCRYSTALS; SOLAR-CELL STRUCTURE; SEMICONDUCTOR NANOCRYSTALS; CATION-EXCHANGE; N-TYPE; OXIDE; CDS; PHOTOIONIZATION; NANOPARTICLES AB The electrostatic potential distribution across single, isolated, colloidal heterostructured nanorods (NRs) with component materials expected to form a p-n junction within each NR has been measured using scanning Kelvin probe microscopy (SKPM). We compare CdS to bicomponent CdS-CdSe, CdS-PbSe, and CdS-PbS NRs prepared via different synthetic approaches to corroborate the SKPM assignments. The CdS-PbS NRs show a sharp contrast in measured potential across the material interface. We find the measured built-in potential within an individual NR to be attenuated by long-range electrostatic forces between the sample substrate, cantilever, and the measuring tip. Surface potential images were deconvoluted to yield built-in potentials ranging from 375 to 510 meV in the heterostructured NRs. We deduce the overall built-in potential as well as the charge distribution across each segment of the heterostructured NRs by combining SKPM data with simulations of the system. C1 [Nanayakkara, Sanjini U.; Jiang, Chun-Sheng; Romero, Manuel J.; Maturova, Klara; Al-Jassim, Mowafak; van de lagemaatt, Jao; Luther, Joseph M.] Natl Renewable Energy Lab, Golden, CO USA. [Cohen, Gilad; Rosenwaks, Yossi] Tel Aviv Univ, Sch Elect Engn, IL-69978 Tel Aviv, Israel. RP Luther, JM (reprint author), Natl Renewable Energy Lab, 1617 Cole Blvd, Golden, CO USA. EM joey.luther@nrel.gov RI jiang, chun-sheng/F-7839-2012 FU Center for Advanced Solar Photophysics, and Energy Frontier Research Center; US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; DOE Office of Energy Efficiency and Renewable Energy; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the DOE; DOE [DE-AC36-08G028308]; Israel Science Foundation [498/11] FX Financial support for this work was provided to S.U.N. and J.M.L. by the Center for Advanced Solar Photophysics, and Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. C.S.J., M.J.R., and M.A.J. were funded by the DOE Office of Energy Efficiency and Renewable Energy, and J.v.d.L. and K.M. were funded by the Solar Photochemistry Program of the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the DOE. DOE funding was provided to NREL through contract DE-AC36-08G028308. G.C. and Y.R. were funded by the Israel Science Foundation (grant numbers 498/11). We thank Danielle K. Smith for synthetic assistance, Peter Ciesielski and Bryon Donohoe for TEM assistance, and Matthew C. Beard, Sergei Kalinin, and Peter Graf for helpful discussion. NR 59 TC 14 Z9 14 U1 4 U2 109 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 1278 EP 1284 DI 10.1021/nl4000147 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800065 PM 23379602 ER PT J AU Li, B Gu, M Nie, ZM Shao, YY Luo, QT Wei, XL Li, XL Xiao, J Wang, CM Sprenlde, V Wang, W AF Li, Bin Gu, Meng Nie, Zimin Shao, Yuyan Luo, Qingtao Wei, Xiaoliang Li, Xiaolin Xiao, Jie Wang, Chongmin Sprenlde, Vincent Wang, Wei TI Bismuth Nanoparticle Decorating Graphite Felt as a High-Performance Electrode for an All-Vanadium Redox Flow Battery SO NANO LETTERS LA English DT Article DE Energy storage; redox flow battery; electrode; catalyst; vanadium ID RESEARCH-AND-DEVELOPMENT; ENERGY-STORAGE; CHEMICAL MODIFICATION; PROGRESS AB Employing electrolytes containing Bi3+, bismuth nanoparticles are synchronously electrodeposited onto the surface of a graphite felt electrode during operation of an all-vanadium redox flow battery (VRFB). The influence of the Bi nanoparticles on the electrochemical performance of the VRFB is thoroughly investigated. It is confirmed that Bi is only present at the negative electrode and facilitates the redox reaction between V(II) and V(III). However, the Bi nanoparticles significantly improve the electrochemical performance of VRFB cells by enhancing the kinetics of the sluggish V(II)/V(III) redox reaction, especially under high power operation. The energy efficiency is increased by 11% at high current density (150 mA.cm(-2)) owing to faster charge transfer as compared with one without Bi. The results suggest that using Bi nanoparticles in place of noble metals offers great promise as high-performance electrodes for VRFB application. C1 [Li, Bin; Gu, Meng; Nie, Zimin; Shao, Yuyan; Luo, Qingtao; Wei, Xiaoliang; Li, Xiaolin; Xiao, Jie; Wang, Chongmin; Sprenlde, Vincent; Wang, Wei] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Wang, W (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM wei.wang@pnnl.gov RI Shao, Yuyan/A-9911-2008; Wang, Wei/F-4196-2010; Gu, Meng/B-8258-2013 OI Shao, Yuyan/0000-0001-5735-2670; Wang, Wei/0000-0002-5453-4695; FU U.S. Department of Energy's (DOE's) Office of Electricity Delivery and Energy Reliability (OE) [57558]; DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RL01830] FX The authors would like to acknowledge financial support from the U.S. Department of Energy's (DOE's) Office of Electricity Delivery and Energy Reliability (OE) (under Contract No. 57558). We also are grateful for enlightening discussions with Dr. Imre Gyuk of the DOE-OE Grid Storage Program. The S/TEM work was conducted in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at PNNL. Pacific Northwest National Laboratory is a multiprogram national laboratory operated by Battelle for DOE under Contract DE-AC05-76RL01830. NR 24 TC 94 Z9 96 U1 18 U2 219 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 J9 NANO LETT JI Nano Lett. PD MAR PY 2013 VL 13 IS 3 BP 1330 EP 1335 DI 10.1021/nl400223v PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA 107TN UT WOS:000316243800073 PM 23398147 ER PT J AU Wu, SF Ross, JS Liu, GB Aivazian, G Jones, A Fei, ZY Zhu, WG Xiao, D Yao, W Cobden, D Xu, XD AF Wu, Sanfeng Ross, Jason S. Liu, Gui-Bin Aivazian, Grant Jones, Aaron Fei, Zaiyao Zhu, Wenguang Xiao, Di Yao, Wang Cobden, David Xu, Xiaodong TI Electrical tuning of valley magnetic moment through symmetry control in bilayer MoS2 SO NATURE PHYSICS LA English DT Article ID SINGLE-LAYER MOS2; MONOLAYER MOS2; PHOTOLUMINESCENCE; POLARIZATION; TRANSISTORS; GRAPHENE AB Crystal symmetry governs the nature of electronic Bloch states. For example, in the presence of time-reversal symmetry, the orbital magnetic moment and Berry curvature of the Bloch states must vanish unless inversion symmetry is broken(1). In certain two-dimensional electron systems such as bilayer graphene, the intrinsic inversion symmetry can be broken simply by applying a perpendicular electric field(2,3). In principle, this offers the possibility of switching on/off and continuously tuning the magnetic moment and Berry curvature near the Dirac valleys by reversible electrical control(4,5). Here we investigate this possibility using polarization-resolved photoluminescence of bilayer MoS2, which has the same symmetry as bilayer graphene but has a bandgap in the visible spectrum(6,7) allowing direct optical probing(5,8-12). We find that in bilayer MoS2 the circularly polarized photoluminescence can be continuously tuned from -15% to 15% as a function of gate voltage, whereas in structurally non-centrosymmetric monolayer MoS2 the photoluminescence polarization is gate independent. The observations are well explained as resulting from the continuous variation of orbital magnetic moments between positive and negative values through symmetry control. C1 [Wu, Sanfeng; Aivazian, Grant; Jones, Aaron; Fei, Zaiyao; Cobden, David; Xu, Xiaodong] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Ross, Jason S.; Xu, Xiaodong] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. [Liu, Gui-Bin; Yao, Wang] Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China. [Liu, Gui-Bin; Yao, Wang] Univ Hong Kong, Ctr Theoret & Computat Phys, Hong Kong, Hong Kong, Peoples R China. [Zhu, Wenguang] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Zhu, Wenguang; Xiao, Di] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Zhu, Wenguang] Univ Sci & Technol China, ICQD HFNL, Hefei 230026, Anhui, Peoples R China. [Xiao, Di] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA. RP Xu, XD (reprint author), Univ Washington, Dept Phys, Seattle, WA 98195 USA. EM xuxd@uw.edu RI Xiao, Di/B-1830-2008; Yao, Wang/C-1353-2008; Liu, Gui-Bin/A-2724-2009; Zhu, Wenguang/F-4224-2011; Wu, Sanfeng/L-1323-2016; OI Xiao, Di/0000-0003-0165-6848; Yao, Wang/0000-0003-2883-4528; Liu, Gui-Bin/0000-0001-5935-7555; Zhu, Wenguang/0000-0003-0819-595X; Wu, Sanfeng/0000-0002-6227-6286; Jones, Aaron/0000-0002-8326-1294 FU US DoE; BES; Division of Materials Sciences and Engineering [DE-SC0008145]; NSF [DMR-1150719]; NSF Graduate Research Fellowship [DGE-0718124]; Research Grant Council of Hong Kong [HKU 706412P]; US DoE, BES, Division of Materials Sciences and Engineering; DoE BES [DE-SC0002197]; DoE Office of Science FX The authors thank B. Spivak for helpful discussions. This work is mainly supported by the US DoE, BES, Division of Materials Sciences and Engineering (DE-SC0008145), and device fabrication is partially supported by the NSF (DMR-1150719). A.J. was supported by the NSF Graduate Research Fellowship (DGE-0718124). G-B.L. and W.Y. were supported by the Research Grant Council of Hong Kong (HKU 706412P). W.Z. and DX. were supported by US DoE, BES, Division of Materials Sciences and Engineering. D.C. and Z.F. were supported by the DoE BES (DE-SC0002197). The DFT calculations were performed at the National Energy Research Scientific Computing Center supported by the DoE Office of Science. Device fabrication was performed at the University of Washington Micro Fabrication Facility and NSF-funded Nanotech User Facility. NR 29 TC 211 Z9 212 U1 25 U2 358 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 J9 NAT PHYS JI Nat. Phys. PD MAR PY 2013 VL 9 IS 3 BP 149 EP 153 PG 5 WC Physics, Multidisciplinary SC Physics GA 106PF UT WOS:000316156300016 ER PT J AU Masters, A Stawarz, L Fujimoto, M Schwartz, SJ Sergis, N Thomsen, MF Retino, A Hasegawa, H Zieger, B Lewis, GR Coates, AJ Canu, P Dougherty, MK AF Masters, A. Stawarz, L. Fujimoto, M. Schwartz, S. J. Sergis, N. Thomsen, M. F. Retino, A. Hasegawa, H. Zieger, B. Lewis, G. R. Coates, A. J. Canu, P. Dougherty, M. K. TI Electron acceleration to relativistic energies at a strong quasi-parallel shock wave SO NATURE PHYSICS LA English DT Article ID PARTICLE-ACCELERATION; SUPERNOVA-REMNANTS AB Electrons can be accelerated to ultrarelativistic energies at strong (high Mach number) collisionless shock waves that form when stellar debris rapidly expands after a supernova(1-3). Collision less shock waves also form in the flow of particles from the Sun (the solar wind), and extensive spacecraft observations have established that electron acceleration at these shocks is effectively absent whenever the upstream magnetic field is roughly parallel to the shock-surface normal (quasi-parallel conditions)(4-8). However, it is unclear whether this magnetic dependence of electron acceleration also applies to the far stronger shocks around young supernova remnants, where local magnetic conditions are poorly understood. Here we present Cassini spacecraft observations of an unusually strong solar system shock wave (Saturn's bow shock) where significant local electron acceleration has been confirmed under quasi-parallel magnetic conditions for the first time, contradicting the established magnetic dependence of electron acceleration at solar system shocks(4-8). Furthermore, the acceleration led to electrons at relativistic energies (about megaelectronvolt), comparable to the highest energies ever attributed to shock acceleration in the solar wind(4). These observations suggest that at high Mach numbers, such as those of young supernova remnant shocks, quasi-parallel shocks become considerably more effective electron accelerators. C1 [Masters, A.; Stawarz, L.; Fujimoto, M.; Hasegawa, H.] Japan Aerosp Explorat Agcy, Inst Space & Astronaut Sci, Chuo Ku, Sagamihara, Kanagawa 2525210, Japan. [Fujimoto, M.] Tokyo Inst Technol, Earthlife Sci Inst, Meguro Ku, Tokyo 1528551, Japan. [Schwartz, S. J.; Dougherty, M. K.] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, Space & Atmospher Phys Grp, London SW7 2AZ, England. [Sergis, N.] Acad Athens, Off Space Res & Technol, Athens 11527, Greece. [Thomsen, M. F.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Retino, A.; Canu, P.] Observ St Maur, CNRS, Lab Phys Plasmas, F-94107 St Maur Des Fosses, France. [Zieger, B.] Boston Univ, Ctr Space Phys, Boston, MA 02215 USA. [Lewis, G. R.; Coates, A. J.] Univ Coll London, Mullard Space Sci Lab, Dept Space & Climate Phys, Dorking RH5 6NT, Surrey, England. [Lewis, G. R.; Coates, A. J.] UCL Birkbeck, Ctr Planetary Sci, London WC1E 6BT, England. RP Masters, A (reprint author), Japan Aerosp Explorat Agcy, Inst Space & Astronaut Sci, Chuo Ku, 3-1-1 Yoshinodai, Sagamihara, Kanagawa 2525210, Japan. EM a.masters@stp.isas.jaxa.jp RI Hasegawa, Hiroshi/A-1192-2007; Coates, Andrew/C-2396-2008; Zieger, Bertalan/H-3616-2014; Sergis, Nick/A-9881-2015; OI Hasegawa, Hiroshi/0000-0002-1172-021X; Coates, Andrew/0000-0002-6185-3125; Retino, Alessandro/0000-0001-5824-2852 FU JAXA International Top Young Fellowship Program; UK STFC; Imperial College London FX A.M. acknowledges the support of the JAXA International Top Young Fellowship Program, and P. Gandhi for useful discussions. We thank Cassini instrument Principal Investigators D.A. Gurnett, S.M. Krimigis and D.T. Young. This work was supported by UK STFC through rolling grants to MSSL/UCL and Imperial College London. NR 25 TC 28 Z9 28 U1 0 U2 22 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 J9 NAT PHYS JI Nat. Phys. PD MAR PY 2013 VL 9 IS 3 BP 164 EP 167 PG 4 WC Physics, Multidisciplinary SC Physics GA 106PF UT WOS:000316156300019 ER PT J AU Motter, AE Myers, SA Anghel, M Nishikawa, T AF Motter, Adilson E. Myers, Seth A. Anghel, Marian Nishikawa, Takashi TI Spontaneous synchrony in power-grid networks SO NATURE PHYSICS LA English DT Article ID NONUNIFORM KURAMOTO OSCILLATORS; MASTER STABILITY FUNCTIONS; COMPLEX NETWORKS; TRANSIENT STABILITY; INFRASTRUCTURE; PATTERNS; SYSTEMS AB An imperative condition for the functioning of a power-grid network is that its power generators remain synchronized. Disturbances can prompt desynchronization, which is a process that has been involved in large power outages. Here we derive a condition under which the desired synchronous state of a power grid is stable, and use this condition to identify tunable parameters of the generators that are determinants of spontaneous synchronization. Our analysis gives rise to an approach to specify parameter assignments that can enhance synchronization of any given network, which we demonstrate for a selection of both test systems and real power grids. These findings may be used to optimize stability and help devise new control schemes, thus offering an additional layer of protection and contributing to the development of smart grids that can recover from failures in real time. C1 [Motter, Adilson E.; Nishikawa, Takashi] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Motter, Adilson E.] Northwestern Univ, Northwestern Inst Complex Syst, Evanston, IL 60208 USA. [Myers, Seth A.] Stanford Univ, Inst Computat & Math Engn, Stanford, CA 94305 USA. [Anghel, Marian] Los Alamos Natl Lab, Informat Sci Grp, Los Alamos, NM 87544 USA. RP Motter, AE (reprint author), Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. EM motter@northwestern.edu FU NSF [DMS-1057128, DMS-0709212]; LANL LDRD project Optimization and Control Theory for Smart Grids; soda Northwestern-Argonne Early Career Investigator Award for Energy Research FX The authors thank F. Milano for providing power-grid data, E. Mallada for sharing unpublished simulation details, and F. Daffier for insightful discussions. This work was supported by the NSF under grants DMS-1057128 and DMS-0709212, the LANL LDRD project Optimization and Control Theory for Smart Grids, soda Northwestern-Argonne Early Career Investigator Award for Energy Research to A.E.M. NR 46 TC 158 Z9 159 U1 10 U2 113 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 J9 NAT PHYS JI Nat. Phys. PD MAR PY 2013 VL 9 IS 3 BP 191 EP 197 PG 7 WC Physics, Multidisciplinary SC Physics GA 106PF UT WOS:000316156300024 ER PT J AU Deutsch, Y Golany, B Goldberg, N Rothblum, UG AF Deutsch, Yael Golany, Boaz Goldberg, Noam Rothblum, Uriel G. TI Inspection Games with Local and Global Allocation Bounds SO NAVAL RESEARCH LOGISTICS LA English DT Article DE inspection games; resource allocation; computing nash equilibria ID CONSTANT-SUM GAME AB This article discusses a two-player noncooperative nonzero-sum inspection game. There are multiple sites that are subject to potential inspection by the first player (an inspector). The second player (potentially a violator) has to choose a vector of violation probabilities over the sites, so that the sum of these probabilities do not exceed one. An efficient method is introduced to compute all Nash equilibria parametrically in the amount of resource that is available to the inspector. Sensitivity analysis reveals nonmonotonicity of the equilibrium utility of the inspector, considered as a function of the amount of resource that is available to it; a phenomenon which is a variant of the well-known Braess paradox. (C) 2013 Wiley Periodicals, Inc. Naval Research Logistics 60: 125-140, 2013 C1 [Deutsch, Yael; Golany, Boaz; Rothblum, Uriel G.] Technion Israel Inst Technol, Fac Ind Engn & Management, IL-32003 Haifa, Israel. [Goldberg, Noam] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. RP Deutsch, Y (reprint author), Technion Israel Inst Technol, Fac Ind Engn & Management, IL-32003 Haifa, Israel. EM yaely@tx.technion.ac.il FU Daniel Rose Technion-Yale Initiative for Research on Homeland Security and Counter-Terrorism FX This research was partially supported by the Daniel Rose Technion-Yale Initiative for Research on Homeland Security and Counter-Terrorism. NR 13 TC 2 Z9 2 U1 1 U2 4 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0894-069X EI 1520-6750 J9 NAV RES LOG JI Nav. Res. Logist. PD MAR PY 2013 VL 60 IS 2 BP 125 EP 140 DI 10.1002/nav.21524 PG 16 WC Operations Research & Management Science SC Operations Research & Management Science GA 111TY UT WOS:000316545000004 ER PT J AU Carpenter, JS Zheng, SJ Zhang, RF Vogel, SC Beyerlein, IJ Mara, NA AF Carpenter, J. S. Zheng, S. J. Zhang, R. F. Vogel, S. C. Beyerlein, I. J. Mara, N. A. TI Thermal stability of Cu-Nb nanolamellar composites fabricated via accumulative roll bonding SO PHILOSOPHICAL MAGAZINE LA English DT Article DE thermal stability; nanocomposites; metals; neutron diffraction ID WORKED INSITU COMPOSITES; TEXTURE ANALYSIS; MULTILAYER COMPOSITES; NANOLAYERED COMPOSITES; MECHANICAL-PROPERTIES; SHAPE INSTABILITIES; BIMETAL INTERFACES; TOF DIFFRACTOMETER; CU/NB MULTILAYERS; STRENGTH AB In situ annealing within a neutron beam line and ex situ annealing followed by transmission electron microscopy were used to study the thermal stability of the texture, microstructure, and bi-metal interface in bulk nanolamellar Cu/Nb composites (h=18nm individual layer thickness) fabricated via accumulative roll bonding, a severe plastic deformation technique. Compared to the bulk single-phase constituent materials, the nanocomposite is two orders of magnitude higher in hardness and significantly more thermally stable, e.g., no observed recrystallization in Cu at temperatures as high as 85% of the melting temperature. The nanoscale h=18nm individual layer thickness is maintained up to 500 degrees C, the lamellar structure thickens but is maintained up to 700 degrees C, and recrystallization is suppressed even up to 900 degrees C. With increasing temperature, the texture sharpens, and among the interfaces found in the starting material, the {112}Cu||{112}Nb interface with a Kurdjumov-Sachs orientation relationship shows the greatest thermal stability. Our results suggest that thickening of the individual layers under heat treatment coincides with thermally driven removal of energetically unfavorable bi-metal interfaces. Thus, we uncover a temperature regime that maintains the lamellar structure but alters the interface distribution such that a single, low energy, thermally stable interface prevails. C1 [Carpenter, J. S.; Mara, N. A.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Zheng, S. J.; Mara, N. A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Zhang, R. F.; Beyerlein, I. J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Vogel, S. C.] Los Alamos Natl Lab, Los Alamos Neutron Sci Ctr, Los Alamos, NM 87545 USA. RP Carpenter, JS (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, MS G755, Los Alamos, NM 87545 USA. EM carpenter@lanl.gov RI zheng, shijian/F-2453-2012; Beyerlein, Irene/A-4676-2011; Mara, Nathan/J-4509-2014; OI Vogel, Sven C./0000-0003-2049-0361; Carpenter, John/0000-0001-8821-043X; Mara, Nathan/0000-0002-9135-4693 FU Los Alamos National Laboratory [DR20110029]; US Department of Energy, Office of Science, Office of Basic Energy Sciences, Energy Frontier Research Center [2008LANL1026]; Office of Basic Energy Sciences (DOE). Los Alamos National Laboratory [DE AC52 06NA25396]; Center for Integrated Nanotechnologies, a US Department of Energy, Office of Basic Energy Sciences user facility at Los Alamos National Laboratory [DE-AC52-06NA25396]; Sandia National Laboratories [DE-AC04-94AL85000] FX The authors are grateful for valuable discussions with Prof. A. D. Rollett of Carnegie Mellon University and Dr. K. W. Kang of Los Alamos National Laboratory. The authors also acknowledge Dr. J.C. Cooley of Los Alamos National Laboratory for his expertise and the use of his drop furnace. This work was funded through Los Alamos National Laboratory Directed Research and Development Project DR20110029 and by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Energy Frontier Research Center under Award No. 2008LANL1026. This work has benefited from the use of the Lujan Neutron Scattering Center at LANSCE, which is funded by the Office of Basic Energy Sciences (DOE). Los Alamos National Laboratory is operated by Los Alamos National Security, LLC under DOE Contract DE AC52 06NA25396. This work was performed, in part, at the Center for Integrated Nanotechnologies, a US Department of Energy, Office of Basic Energy Sciences user facility at Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DE-AC04-94AL85000). NR 51 TC 30 Z9 30 U1 6 U2 68 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PD MAR 1 PY 2013 VL 93 IS 7 BP 718 EP 735 DI 10.1080/14786435.2012.731527 PG 18 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 105OX UT WOS:000316082700002 ER PT J AU Escobedo, JP Cerreta, EK Dennis-Koller, D Trujillo, CP Bronkhorst, CA AF Escobedo, Juan P. Cerreta, Ellen K. Dennis-Koller, Darcie Trujillo, Carl P. Bronkhorst, Curt A. TI Influence of boundary structure and near neighbor crystallographic orientation on the dynamic damage evolution during shock loading SO PHILOSOPHICAL MAGAZINE LA English DT Article DE damage evolution; EBSD; Taylor factor; shock loading ID GRAIN-BOUNDARIES; SPALL FRACTURE; COPPER; DUCTILE; METALS; SOLIDS AB The role of crystallographic orientation on damage evolution in ductile metals during shock loading has been investigated. By utilizing large-grained copper specimens, it has been shown that the development of intragranular damage, in the form of void growth and coalescence, is influenced by the grain orientation with respect to the applied load. Additionally, strain incompatibility and the inability to promote transmission or activation of secondary dislocation slip across a grain boundary, are proposed as the likely cause for intergranular failure. Finally, the free surface velocity profiles of each grain, specifically the decay of the oscillations after the pull-back, correlated well with the amount of damage measured within the respective grain. C1 [Escobedo, Juan P.; Cerreta, Ellen K.; Dennis-Koller, Darcie; Trujillo, Carl P.; Bronkhorst, Curt A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Escobedo, JP (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM jpescobedo@lanl.gov RI Bronkhorst, Curt/B-4280-2011; OI Bronkhorst, Curt/0000-0002-2709-1964; Escobedo-Diaz, Juan/0000-0003-2413-7119 FU US Department of Energy [DE-AC52-06NA25396]; Office of Basic Energy Sciences, Energy Frontier Research, Center for Materials at Irradiation and Mechanical Extremes (CMIME); [LDRD-DR20100026] FX Los Alamos National Laboratory is operated by LANS, LLC, for the NNSA of the US Department of Energy under Contract DE-AC52-06NA25396. This work was supported by LDRD-DR20100026. Work by EKC and CPT has been supported by the Office of Basic Energy Sciences, Energy Frontier Research, Center for Materials at Irradiation and Mechanical Extremes (CMIME). The authors wish to thank D. Byler for providing the samples. NR 37 TC 12 Z9 13 U1 1 U2 24 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PD MAR 1 PY 2013 VL 93 IS 7 BP 833 EP 846 DI 10.1080/14786435.2012.734638 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 105OX UT WOS:000316082700007 ER PT J AU Novikov, VV Avdashchenko, DV Bud'ko, SL Mitroshenkov, NV Matovnikov, AV Kim, H Tanatar, MA Prozorov, R AF Novikov, V. V. Avdashchenko, D. V. Bud'ko, S. L. Mitroshenkov, N. V. Matovnikov, A. V. Kim, H. Tanatar, M. A. Prozorov, R. TI Spin glass and glass-like lattice behaviour in HoB66 at low temperatures SO PHILOSOPHICAL MAGAZINE LA English DT Article DE specific heat; magnetic properties; lattice dynamics; holmium boride; low temperatures; spin glass ID HEAT-CAPACITY; SOLID-SOLUTIONS; MAGNETIC-SUSCEPTIBILITY; THERMODYNAMIC FUNCTIONS; THERMAL-EXPANSION; BORON; BORIDES; RANGE; HOLMIUM; ALLOYS AB The low-temperature specific heat, magnetic susceptibility, and thermal expansion are studied experimentally in the fcc boride HoB66 and compared to similar quantities in non-magnetic LuB66. The anomalous behaviour observed in HoB66 is explained within a glass-like picture together with magnetic subsystem ordering processes. The character of the observed anomalies suggests the existence of a spin-glass phase transition in HoB66 below a characteristic temperature of T s approximate to 0.98K. C1 [Novikov, V. V.; Avdashchenko, D. V.; Mitroshenkov, N. V.; Matovnikov, A. V.] Petrovsky Bryansk State Univ, Bryansk Phys Lab, Bryansk 241036, Russia. [Bud'ko, S. L.; Kim, H.; Tanatar, M. A.; Prozorov, R.] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. [Bud'ko, S. L.; Kim, H.; Tanatar, M. A.; Prozorov, R.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Avdashchenko, DV (reprint author), Petrovsky Bryansk State Univ, Bryansk Phys Lab, Bedgitskaya 14, Bryansk 241036, Russia. EM dmitrii.avdashchenko@gmail.com RI Novikov, Vladimir/D-3413-2011; Mitroshenkov, Nikolay/E-1912-2017 OI Novikov, Vladimir/0000-0003-2081-6691; Mitroshenkov, Nikolay/0000-0002-4418-9613 FU RFBR [11-02-97-502-r_center_a]; Russian Ministry of Education and Science [DSP 2.1.1/10747]; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-AC02-07CH11358] FX The work at Bryansk was supported by the RFBR (Grant 11-02-97-502-r_center_a) and the Russian Ministry of Education and Science (Grant DSP 2.1.1/10747). The work at Ames was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under contract No. DE-AC02-07CH11358. NR 44 TC 7 Z9 7 U1 1 U2 15 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. PD MAR 1 PY 2013 VL 93 IS 9 BP 1110 EP 1123 DI 10.1080/14786435.2012.739291 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 105ZL UT WOS:000316111100006 ER PT J AU Zhang, L Lei, HC Zhu, XD Tong, W Zhang, CJ Zhang, YH Petrovic, C AF Zhang, Lei Lei, Hechang Zhu, Xiangde Tong, Wei Zhang, Changjin Zhang, Yuheng Petrovic, C. TI Electron spin resonance study of a CuIr2S4 single crystal SO PHILOSOPHICAL MAGAZINE LA English DT Article DE spinel sulphide; CuIr2S4; orbital-induced; Peierls phase transition ID METAL-INSULATOR-TRANSITION; THIOSPINEL CUIR2S4; EPR-SPECTRA; MGO AB A spinel sulphide CuIr2S4 single crystal, which exhibits an orbitally induced Peierls phase transition at approximate to 230K, is investigated by electron spin resonance (ESR) spectroscopy. The phase transition is clearly manifested on the ESR spectra. It is suggested that the ESR signals are produced by a few non-dimerized Ir4+ ions. Moreover, an extra ESR spectrum appears at low temperature in addition to the paramagnetic ESR signals of Ir4+ ions, which is suggested to be caused by the JahnTeller effect of the non-dimerized Ir4+ ions. From the ESR results, it is found that the JahnTeller splitting energy E JT is much smaller than the spin-dimerization gap. C1 [Zhang, Lei; Zhu, Xiangde; Tong, Wei; Zhang, Changjin; Zhang, Yuheng] Chinese Acad Sci, High Field Magnet Lab, Hefei 230031, Peoples R China. [Lei, Hechang; Petrovic, C.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Zhang, L (reprint author), Chinese Acad Sci, High Field Magnet Lab, Hefei 230031, Peoples R China. EM zhanglei@hmfl.ac.cn RI Zhang, Lei/C-2830-2011; Zhu, Xiangde/M-5869-2014; Petrovic, Cedomir/A-8789-2009; LEI, Hechang/H-3278-2016 OI Petrovic, Cedomir/0000-0001-6063-1881; FU National Natural Science Foundation of China [11004196, 11004194]; Chinese Academy of Sciences [106CS31121]; State Key Project of Fundamental Research of China [2010CB923403]; US DOE [DE-AC02- 98CH10886]; US Government [DE-AC02-98CH10886] FX This work was supported by the National Natural Science Foundation of China through Grant Nos. 11004196 and 11004194, the Knowledge Innovation Program of the Chinese Academy of Sciences through Grant No. 106CS31121 (Hefei institutes of Physical Science, CAS), and the State Key Project of Fundamental Research of China through Grant No. 2010CB923403. Part of this work was performed at Brookhaven National Laboratory and supported by the US DOE under Contract No. DE-AC02- 98CH10886 (H. Lei and C. Petrovic).; This material is published by permission of the High Magnetic Field Laboratory, Chinese Academy of Sciences and Brookhaven National Laboratory, for the US Government under Contract No. DE-AC02-98CH10886. The US Government retains for itself, and others acting on its behalf, a paid-up, non-exclusive, and 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 35 TC 5 Z9 6 U1 5 U2 57 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. PD MAR 1 PY 2013 VL 93 IS 9 BP 1132 EP 1141 DI 10.1080/14786435.2012.744482 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 105ZL UT WOS:000316111100008 ER PT J AU Rommel, R Hartmann, B Brandenburg, J Schlueter, JA Muller, J AF Rommel, R. Hartmann, B. Brandenburg, J. Schlueter, J. A. Mueller, J. TI Nonlinear electronic transport in the anomalous metallic state of quasi-2D organic superconductors kappa-(BEDT-TTF)2X SO PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS LA English DT Article DE organic charge-transfer salts; nonlinear transport; Mott metalinsulator transition; electronic phase separation ID RESISTOR NETWORKS; CRITICAL-BEHAVIOR; VOLTAGE RESPONSE; MOTT TRANSITION; THIN-FILMS; BEDT-TTF; CONDUCTORS; POLARON AB We present measurements of the first- and third-harmonic voltage response in ac electronic transport measurements, representing the linear (ohmic) and nonlinear resistivity, respectively, of the quasi-two-dimensional (2D) organic superconductors -(BEDT-TTF)2X. Nonlinear transport is a sensitive tool to probe the microgeometry of the electronic system in high-quality single crystals. For the title compounds, the normalconducting metallic state in the vicinity of the Mott metalinsulator (MI) transition and critical endpoint is known to be highly unusual. Our results reveal large current-induced intrinsic inhomogeneities, at high current densities most pronounced at the so-called T* anomaly, which characterizes the anomalous metallic state. The observed nonlinearities in the interlayer transport do not depend on frequency and cannot be ascribed to a simple Joule heating mechanism in a resistor network. Furthermore, we find evidence supporting the notion of electronic phase separation induced by the Mott critical endpoint. The observed dependence of the generated third-harmonic voltage on the current density reveals a systematic behavior suggesting that current-induced electronic inhomogeneities are more pronounced for more strongly correlated systems. C1 [Rommel, R.; Hartmann, B.; Brandenburg, J.; Mueller, J.] Goethe Univ Frankfurt, Inst Phys, D-60438 Frankfurt, Germany. [Schlueter, J. A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Rommel, R (reprint author), Goethe Univ Frankfurt, Inst Phys, Max von Laue Str 1, D-60438 Frankfurt, Germany. EM r.rommel@physik.uni-frankfurt.de FU Deutsche Forschungsgemeinschaft through the Emmy Noether program; Deutsche Forschungsgemeinschaft [SFB/TR 49]; U.S. Department of Energy Office of Science [DE-AC02-06CH11357] FX This work was supported by the Deutsche Forschungsgemeinschaft through the Emmy Noether program and SFB/TR 49. Work at Argonne National Laboratory is supported by the U.S. Department of Energy Office of Science under Contract No. DE-AC02-06CH11357. NR 47 TC 1 Z9 1 U1 1 U2 24 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 0370-1972 EI 1521-3951 J9 PHYS STATUS SOLIDI B JI Phys. Status Solidi B-Basic Solid State Phys. PD MAR PY 2013 VL 250 IS 3 SI SI BP 568 EP 574 DI 10.1002/pssb.201200901 PG 7 WC Physics, Condensed Matter SC Physics GA 108JX UT WOS:000316290200030 ER PT J AU Tsvyashchenko, AV Sidorov, VA Fomicheva, LN Gofryk, K Sadykov, RA Thompson, JD AF Tsvyashchenko, A. V. Sidorov, V. A. Fomicheva, L. N. Gofryk, K. Sadykov, R. A. Thompson, J. D. TI Magnetism and superconductivity in EuFe2As2 synthesized under high pressure SO PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS LA English DT Article DE antiferromagnetism; EuFe2As2; high-pressure synthesis; SDW; superconductivity AB We have synthesized polycrystalline samples of EuFe2As2 by melting the stoichiometric mixture of constituent components at a high pressure (HP) of 8GPa and measured the properties of HP-synthesized samples at ambient and high pressure up to 6GPa. SDW-type antiferromagnetism appears below 150K and Eu-related antiferromagnetism appears below 16K in all HP synthesized samples. Also, all HP-synthesized samples exhibit superconductivity with Tc=2030K at ambient pressure, though a zero-resistance state has not been observed. This superconductivity is very robust against application of magnetic field (dHc2/dT=3.2TK1) and pressure (a tiny signal of superconductivity is still detectable below 2.5K at 5.8GPa). SDW antiferromagnetism is suppressed under pressure and is not observed above 1.7GPa and below 60K. The temperature of the magnetic ordering of Eu2+ moments increases under pressure. Specific heat measurements in a magnetic field reveal an increase of this temperature in field, therefore indicating field-induced ferromagnetism in the Eu sublattice. C1 [Tsvyashchenko, A. V.; Sidorov, V. A.; Fomicheva, L. N.] Russian Acad Sci, Inst High Pressure Phys, Moscow 142190, Russia. [Sidorov, V. A.; Gofryk, K.; Thompson, J. D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Sadykov, R. A.] Russian Acad Sci, Inst Nucl Res, Moscow 142190, Russia. RP Tsvyashchenko, AV (reprint author), Russian Acad Sci, Inst High Pressure Phys, Moscow 142190, Russia. EM tsvyash@hppi.troitsk.ru; vs_hppi@mail.ru RI Gofryk, Krzysztof/F-8755-2014; OI Gofryk, Krzysztof/0000-0002-8681-6857 FU Russian Foundation for Basic Research [11-02-00029]; Program "Strongly Correlated Electrons" of the Department of Physical Sciences of Russian Academy of Sciences; US DOE/Office of Basic Energy Sciences, Division of the Material Sciences and Engineering FX This work was supported by the Russian Foundation for Basic Research (Grant 11-02-00029) and the Program "Strongly Correlated Electrons" of the Department of Physical Sciences of Russian Academy of Sciences. Work at Los Alamos National Laboratory was performed under the auspices of the US DOE/Office of Basic Energy Sciences, Division of the Material Sciences and Engineering. NR 24 TC 2 Z9 2 U1 1 U2 34 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 0370-1972 J9 PHYS STATUS SOLIDI B JI Phys. Status Solidi B-Basic Solid State Phys. PD MAR PY 2013 VL 250 IS 3 SI SI BP 589 EP 592 DI 10.1002/pssb.201200770 PG 4 WC Physics, Condensed Matter SC Physics GA 108JX UT WOS:000316290200034 ER PT J AU Patel, D Basu, M Hayes, S Majlath, I Hetherington, FM Tschaplinski, TJ Franklin, KA AF Patel, Dhaval Basu, Manojit Hayes, Scott Majlath, Imre Hetherington, Flora M. Tschaplinski, Timothy J. Franklin, Keara A. TI Temperature-dependent shade avoidance involves the receptor-like kinase ERECTA SO PLANT JOURNAL LA English DT Article DE shade avoidance; temperature; Arabidopsis thaliana; phytochrome; R:FR; ERECTA ID TRANSCRIPTION FACTOR PIF4; COLD RESPONSE PATHWAY; INTERACTING FACTOR 4; ARABIDOPSIS-THALIANA; LIGHT-QUALITY; FREEZING TOLERANCE; FLOWERING TIME; PHYTOCHROME-B; INFLORESCENCE ARCHITECTURE; PLANT ARCHITECTURE AB Plants detect the presence of neighbouring vegetation by monitoring changes in the ratio of red (R) to far-red (FR) wavelengths (R:FR) in ambient light. Reductions in R:FR are perceived by the phytochrome family of plant photoreceptors and initiate a suite of developmental responses termed the shade avoidance syndrome. These include increased elongation growth of stems and petioles, enabling plants to overtop competing vegetation. The majority of shade avoidance experiments are performed at standard laboratory growing temperatures (>20 degrees C). In these conditions, elongation responses to low R:FR are often accompanied by reductions in leaf development and accumulation of plant biomass. Here we investigated shade avoidance responses at a cooler temperature (16 degrees C). In these conditions, Arabidopsis thaliana displays considerable low R:FR-mediated increases in leaf area, with reduced low R:FR-mediated petiole elongation and leaf hyponasty responses. In Landsberg erecta, these strikingly different shade avoidance phenotypes are accompanied by increased leaf thickness, increased biomass and an altered metabolite profile. At 16 degrees C, low R:FR treatment results in the accumulation of soluble sugars and metabolites associated with cold acclimation. Analyses of natural genetic variation in shade avoidance responses at 16 degrees C have revealed a regulatory role for the receptor-like kinase ERECTA. C1 [Patel, Dhaval; Hayes, Scott; Hetherington, Flora M.; Franklin, Keara A.] Univ Bristol, Sch Biol Sci, Bristol BS8 1UG, Avon, England. [Basu, Manojit; Tschaplinski, Timothy J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Majlath, Imre] Hungarian Acad Sci, Agr Res Ctr, Dept Plant Physiol, HU-2462 Martonvasar, Hungary. RP Franklin, KA (reprint author), Univ Bristol, Sch Biol Sci, Bristol BS8 1UG, Avon, England. EM kerry.franklin@bristol.ac.uk RI Patel, Dhaval/D-2745-2013; Basu, Manojit/E-9619-2014; OI Basu, Manojit/0000-0002-3815-537X; Hayes, Scott/0000-0001-8943-6238; Tschaplinski, Timothy/0000-0002-9540-6622 FU National Environment Research Council (NERC) [NE/F004869/2]; NERC; Hungarian National Scientific Fund grant [K104963]; Office of Biological and Environmental Research in the DOE Office of Science; US Government [DE-AC05-00OR22725] FX The work was supported by a National Environment Research Council (NERC) grant (NE/F004869/2) to KAF, a NERC studentship to SH and a Hungarian National Scientific Fund grant (K104963) to IM. MB and TT were supported by the Office of Biological and Environmental Research in the DOE Office of Science. This manuscript has been co-authored by a contractor of the US Government under contract DE-AC05-00OR22725. The authors would like to thank Ceinwen Tilley (University of Leicester, UK) for technical assistance, Stefan Hyman and Natalie Allcock (University of Leicester, UK) for assistance with microscopy of leaf ultrastructure, Malcolm Bennett (University of Nottingham, UK) for the Ler x Cvi NIL collection and David Twell (University of Leicester, UK) for constructs. We thank Martijn van Zanten (Utrecht University, the Netherlands) for Van-0/Hir lines and critical reading of the manuscript. Particular thanks go to the late Professor Garry Whitelam (University of Leicester, UK) under whose supervision this project was initiated. NR 79 TC 14 Z9 18 U1 4 U2 64 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0960-7412 J9 PLANT J JI Plant J. PD MAR PY 2013 VL 73 IS 6 BP 980 EP 992 DI 10.1111/tpj.12088 PG 13 WC Plant Sciences SC Plant Sciences GA 107LC UT WOS:000316217600009 PM 23199031 ER PT J AU Murray, CC Hatfield-Timajchy, K Kraft, JM Bergdall, AR Habel, MA Kottke, M DiClemente, RJ AF Murray, Colleen Crittenden Hatfield-Timajchy, Kendra Kraft, Joan Marie Bergdall, Anna R. Habel, Melissa A. Kottke, Melissa DiClemente, Ralph J. TI In Their Own Words: Romantic Relationships and the Sexual Health of Young African American Women SO PUBLIC HEALTH REPORTS LA English DT Article ID HETEROSEXUAL COUPLES; DUAL PROTECTION; CONDOM USE; PREVENTION; INTERVENTION; ADOLESCENTS; TRIAL; PREGNANCY; EFFICACY; BEHAVIOR AB Objective. We assessed young African American women's understanding of "dual protection" (DP) (i.e., strategies that simultaneously protect against unintended pregnancies and sexually transmitted diseases [STDs]) and how relationship factors influence their use of DP methods. Methods. We conducted 10 focus groups with African American women (n=51) aged 15-24 years in Atlanta, Georgia, to identify barriers to and facilitators of their DP use. Focus group participants also completed a brief self-administered questionnaire that assessed demographics and sexual behaviors. We analyzed focus group data by theme: relationships, planning for sex, pregnancy intentions, STD worries, the trade-off between pregnancy and STDs, attitudes toward condoms and contraceptives, and understanding of DP. Results. From the questionnaire, 51% of participants reported that an STD would be the "worst thing that could happen," and 26% reported that being pregnant would be "terrible." Focus group data suggested that most participants understood what DP was but thought it was not always feasible. Relationship factors (e.g., trust, intimacy, length of relationship, and centrality) affected pregnancy intentions, STD concerns, and use of DR Social influences (e.g., parents) and pregnancy and STD history also affected attitudes about pregnancy, STDs, and relationships. Conclusions. Although participants identified risks associated with sex, a complex web of social and relationship factors influenced the extent to which they engaged in protective behavior. The extent to which relationship factors influence DP may reflect developmental tasks of adolescence and should be considered in any program promoting sexual health among young African American women. C1 [Murray, Colleen Crittenden; DiClemente, Ralph J.] Emory Univ, Rollins Sch Publ Hlth, Atlanta, GA 30322 USA. [Hatfield-Timajchy, Kendra; Kraft, Joan Marie] Ctr Dis Control & Prevent, Div Reprod Hlth, Atlanta, GA USA. [Bergdall, Anna R.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. [Habel, Melissa A.] Ctr Dis Control & Prevent, Div STD Prevent, Atlanta, GA USA. [Kottke, Melissa] Emory Univ, Sch Med, Atlanta, GA 30322 USA. RP Murray, CC (reprint author), Emory Univ, Rollins Sch Publ Hlth, Dept Behav Sci & Hlth Educ, 1518 Clifton Rd NE,Room 436, Atlanta, GA 30322 USA. EM ccritte@emory.edu NR 27 TC 12 Z9 12 U1 1 U2 8 PU ASSOC SCHOOLS PUBLIC HEALTH PI WASHINGTON PA 1900 M ST NW, STE 710, WASHINGTON, DC 20036 USA SN 0033-3549 J9 PUBLIC HEALTH REP JI Public Health Rep. PD MAR-APR PY 2013 VL 128 SU 1 BP 33 EP 42 PG 10 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA 103PP UT WOS:000315931600004 PM 23450883 ER PT J AU Braley, JC McAlister, DR Horwitz, EP Nash, KL AF Braley, Jenifer C. McAlister, Daniel R. Horwitz, E. Philip Nash, Kenneth L. TI Explorations Of Talspeak Chemistry In Extraction Chromatography: Comparisons of TTHA with DTPA and HDEHP with HEH[EHP] SO SOLVENT EXTRACTION AND ION EXCHANGE LA English DT Article DE Lanthanide separation; actinide separation; extraction chromatography; HDEHP; HEH[EHP]; DTPA; TTHA ID PARTITION CHROMATOGRAPHY; LANTHANIDE COMPLEXES; TRIVALENT ACTINIDE; SOLVENT-EXTRACTION; CHELATING AGENTS; PHOSPHORIC-ACID; REVERSED PHASES; LACTIC-ACID; RARE EARTHS; SEPARATION AB An advanced nuclear fuel cycle that aims to transmute the minor actinides (Am, Cm, Np) must include a separation of fission product lanthanides from the trivalent actinides. The TALSPEAK (Trivalent Actinide-Lanthanide Separation by Phosphorus reagent Extraction from Aqueous Komplexes) solvent extraction process provides an appropriate An3+/Ln3+ separation by matching the cation size-selective lanthanide extractant (bis-2-ethyl(hexyl) phosphoric acid, HDEHP) against the actinide-selective holdback reagent (diethylenetriamine-N,N,N',N'',N''-pentaacetic acid, DTPA) in a concentrated lactic acid buffer. This study examines the impact of TALSPEAK reagents (extractant, holdback complexant, carboxylate buffer, pH) on the chemistry of a TALSPEAK separation based on extraction chromatographic (EXC) materials as an alternative to the lipophilic extractant system. The dual purpose is to evaluate the practical potential of this alternative and to gain deeper understanding of this chemistry. The effectiveness of alternative reagents, 2-ethyl(hexyl) phosphonic acid mono-2-ethyl(hexyl) ester (HEH[EHP]) (immobilized on a support) and triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid (TTHA) (in the mobile phase) are also considered. Results indicate that the concentrated extractant in the EXC material behaves similarly to the lipophilic extractant system. It appears that lactate partitioning into the resin phase consumes resin capacity lowering extraction efficiency of the HDEHP EXC material, as is seen in conventional TALSPEAK-SX. The weaker hold-back reagent (under TALSPEAK aqueous conditions, pH approximate to 3.6), TTHA, actually provides slightly improved Am3+/Ln3+ separations performance relative to DTPA. The decreased sensitivity to pH and improved extraction efficiency that was reported by substituting HEH[EHP] for HDEHP in earlier studies of the solvent extraction system is confirmed by similar observations in extraction chromatography. C1 [Braley, Jenifer C.; Nash, Kenneth L.] Washington State Univ, Dept Chem, Pullman, WA 99164 USA. [Braley, Jenifer C.] Pacific NW Natl Lab, Richland, WA 99352 USA. [McAlister, Daniel R.; Horwitz, E. Philip] PG Res Fdn Inc, Lisle, IL USA. RP Nash, KL (reprint author), Washington State Univ, Dept Chem, POB 644630, Pullman, WA 99164 USA. EM knash@wsu.edu FU U.S. Department of Energy, Office of Nuclear Energy Science and Technology, Nuclear Energy Research Initiative Consortium (NERIC) [DE-FC07-02ID14896]; Fuel Cycle Research and Development (FCRD) Program, Sigma Team for Minor Actinide Separations FX Work supported at Washington State University by the U.S. Department of Energy, Office of Nuclear Energy Science and Technology, Nuclear Energy Research Initiative Consortium (NERIC), contract number DE-FC07-02ID14896, and the Fuel Cycle Research and Development (FCRD) Program, Sigma Team for Minor Actinide Separations. NR 37 TC 6 Z9 6 U1 6 U2 43 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. PD MAR 1 PY 2013 VL 31 IS 2 BP 107 EP 121 DI 10.1080/07366299.2012.735503 PG 15 WC Chemistry, Multidisciplinary SC Chemistry GA 101KK UT WOS:000315773700001 ER PT J AU Taylor-Pashow, KML Shehee, TC Hobbs, DT AF Taylor-Pashow, K. M. L. Shehee, T. C. Hobbs, D. T. TI Advances in Inorganic and Hybrid Ion Exchangers SO SOLVENT EXTRACTION AND ION EXCHANGE LA English DT Article DE Cation; anion; separation; treatment; materials ID LAYERED DOUBLE HYDROXIDES; SELECTIVE-MEMBRANE-ELECTRODE; GAMMA-ZIRCONIUM PHOSPHATE; HEAVY-METAL IONS; FUNCTIONALIZED SILICA MICROSPHERES; POLYANILINE SN(IV) TUNGSTOARSENATE; PROTON TRANSPORT-PROPERTIES; ANCHORED TIN ANTIMONATE; X-RAY CHARACTERIZATION; CATION-EXCHANGER AB Ion-exchange materials have been used in industrial applications for well over one hundred years. Since the introduction of polymer based ion exchangers more than seventy years ago, the use of these materials has grown and has dominated the commercial market for more than half a century. Inorganic and hybrid inorganic/organic materials continue to garner attention due to their chemical and radiation stability and effectiveness over wide range of conditions. Driving these research efforts is the desire to improve the selectivity and increase the capacity of the ion-exchanger for a particular application. This article presents a review of the literature detailing the syntheses, characterization, and ion-exchange performance of inorganic and hybrid ion-exchange materials. C1 [Taylor-Pashow, K. M. L.; Shehee, T. C.; Hobbs, D. T.] Savannah River Natl Lab, Aiken, SC 29808 USA. RP Hobbs, DT (reprint author), Savannah River Natl Lab, Aiken, SC 29808 USA. EM david.hobbs@srnl.doe.gov NR 193 TC 7 Z9 7 U1 5 U2 74 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0736-6299 EI 1532-2262 J9 SOLVENT EXTR ION EXC JI Solvent Extr. Ion Exch. PD MAR 1 PY 2013 VL 31 IS 2 BP 122 EP 170 DI 10.1080/07366299.2012.735510 PG 49 WC Chemistry, Multidisciplinary SC Chemistry GA 101KK UT WOS:000315773700002 ER PT J AU Paulenova, A Alyapyshev, MY Babain, VA Herbst, RS Law, JD AF Paulenova, A. Alyapyshev, M. Yu Babain, V. A. Herbst, R. S. Law, J. D. TI Extraction of Lanthanoids with Diamides of Dipcolinic Acid from Nitric Acid Solutions. II. Synergistic Effect of Ethyl-Tolyl Derivates and Dicarbollide Cobalt SO SOLVENT EXTRACTION AND ION EXCHANGE LA English DT Article DE Diamides of dipicolinic acid; chlorinated cobalt dicarbollide americium; lanthanoids; extraction; fluorinated diluent ID SOLVENT-EXTRACTION; UNEX PROCESS; SEPARATION CHEMISTRY; RADIOACTIVE-WASTES; DIPICOLINIC ACID; STRONTIUM; ACTINIDES; CESIUM; NITROBENZENE; LANTHANIDES AB New ethyltolyl-substituted derivatives of dipicolinic acid, N,N-diethyl-N',N'-ditolyl diamides (DPA) have been synthesized and evaluated for their extraction capability toward americium and lanthanides. These diamides were studied as a stand-alone extractant in conjunction with a polar solvent FS-13 (trifluoromethylphenyl sulfone) as well as in an extraction mixture in conjunction with the synergistic extractant chlorinated cobalt dicarbollide and FS-13. The effect of the ortho-, meta-, and para position of the methyl group on the tolyl ring of the N,N'-diethyl-N,N'-ditolyl-diamide (EtTDPA) was investigated. Data on the extraction ability of different diamides of dipicolinic acid show that the Et(o)TDPA has the most promising properties because it has the best balanced selectivity between the heavy and light lanthanoids. C1 [Paulenova, A.; Alyapyshev, M. Yu] Oregon State Univ, Ctr Radiat, Corvallis, OR 97331 USA. [Alyapyshev, M. Yu; Babain, V. A.] VG Khlopin Radium Inst, St Petersburg 197022, Russia. [Herbst, R. S.; Law, J. D.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Paulenova, A (reprint author), Oregon State Univ, Ctr Radiat, Corvallis, OR 97331 USA. EM Alena.Paulenova@oregonstate.edu OI Law, Jack/0000-0001-7085-7542 NR 39 TC 6 Z9 6 U1 0 U2 14 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. PD MAR 1 PY 2013 VL 31 IS 2 BP 184 EP 197 DI 10.1080/07366299.2012.735528 PG 14 WC Chemistry, Multidisciplinary SC Chemistry GA 101KK UT WOS:000315773700004 ER PT J AU Shi, H Gutierrez, OY Yang, H Browning, ND Haller, GL Lercher, JA AF Shi, Hui Gutierrez, Oliver Y. Yang, Hao Browning, Nigel D. Haller, Gary L. Lercher, Johannes A. TI Catalytic Consequences of Particle Size and Chloride Promotion in the Ring-Opening of Cyclopentane on Pt/Al2O3 SO ACS CATALYSIS LA English DT Article DE platinum; cyclopentane; ring-opening; structure sensitivity; chloride ID SUPPORTED RHODIUM CATALYSTS; PLATINUM SINGLE-CRYSTALS; C-C BONDS; METAL-SUPPORT; STRUCTURE SENSITIVITY; BENZENE HYDROGENATION; ATMOSPHERIC-PRESSURE; PHYSICAL-CHARACTERIZATION; HYDROGENOLYTIC CLEAVAGE; AROMATIC-HYDROCARBONS AB Ring-opening of cyclopentane on alumina-supported Pt particles was studied as a function of Pt particle size in the presence of different Cl contents. With catalysts prepared from a Cl-free precursor, measured turnover rates increased monotonically with increasing Pt particle size (1-15 nm). On catalysts derived from a Cl-containing precursor, the turnover rates fell into two separate trends with the change of Pt particle size, depending on the extent of Cl removal by increasing thermal treatment temperature. In both cases, catalytic activity increased with increasing particle size in the examined ranges of dispersions (D = 0.7-1.0 and 0-0.6) and for both series of catalysts, the apparent activation energies were higher on large Pt particles than on small ones, with only small differences in the reaction orders for H-2 and cyclopentane on particles of widely varying average sizes. Therefore, the effect of particle size on the turnover rates stems mainly from intrinsic rate constants, rather than from coverage effects. The relative adsorption coefficients of toluene and benzene indicated lower electron densities at the surface Pt atoms in the catalysts prepared from the Cl-containing precursor than in those from the Cl-free precursor. This subtle electron deficiency, which seems not to stem from the local Cl enrichment near Pt, affects both the concentration of chemisorbed hydrogen under reaction conditions and the barrier for C-C bond cleavage. The Cl postintroduced to the catalyst, in contrast, does not induce a similarly positive effect. C1 [Shi, Hui; Gutierrez, Oliver Y.; Haller, Gary L.; Lercher, Johannes A.] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany. [Shi, Hui; Gutierrez, Oliver Y.; Haller, Gary L.; Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Ctr, D-85747 Garching, Germany. [Yang, Hao] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Browning, Nigel D.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. RP Lercher, JA (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85747 Garching, Germany. EM johannes.lercher@ch.tum.de RI Shi, Hui/J-7083-2014; OI Browning, Nigel/0000-0003-0491-251X; Gutierrez Tinoco, Oliver/0000-0001-9163-4786 FU Elitenetzwerk Bayern NanoCat; U.S. Department of Energy [DE-AC05-76RL01830]; EMSL, a national scientific user facility located at Pacific Northwest National Laboratory FX Hui Shi thanks the Elitenetzwerk Bayern NanoCat for a Ph.D. grant and financial support. The authors are indebted to Dipl.-Ing. Xaver Hecht for technical support and for conducting N2 physisorption and H2 chemisorption measurements, to Dipl.-Ing. Martin Neukamm for conducting AAS measurements, and to Ms. Ulrike Ammari for help with the Cl analysis. The authors also are thankful for the support from EMSL, a national scientific user facility located at Pacific Northwest National Laboratory, which is operated by Battelle for the U.S. Department of Energy under Contract No. DE-AC05-76RL01830. We are also grateful to Dr. George D. Meitzner (Edge Analytical, Inc.) for his critical reading of the manuscript. NR 60 TC 8 Z9 8 U1 4 U2 70 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD MAR PY 2013 VL 3 IS 3 BP 328 EP 338 DI 10.1021/cs300636j PG 11 WC Chemistry, Physical SC Chemistry GA 100NK UT WOS:000315707700006 ER PT J AU Alia, SM Jensen, K Contreras, C Garzon, F Pivovar, B Yan, YS AF Alia, Shaun M. Jensen, Kurt Contreras, Christian Garzon, Fernando Pivovar, Bryan Yan, Yushan TI Platinum Coated Copper Nanowires and Platinum Nanotubes as Oxygen Reduction Electrocatalysts SO ACS CATALYSIS LA English DT Article DE proton exchange membrane fuel cells; platinum nanotubes; core shell catalysts ID SINGLE-CRYSTAL SURFACES; SILVER NANOWIRES; GROWTH-MECHANISM; ACID-SOLUTIONS; CATALYSTS; TRANSITION; ELECTRODE; PEMFCS; MODEL; SIZE AB Platinum (Pt) coated copper (Cu) nanowires (Pt/CuNWs) are synthesized by the partial galvanic displacement of Cu nanowires (CuNWs) with a Pt loading of 18 wt %. Pt/CuNWs have an outer diameter of 100 nm, a length of 25-40 mu m, and a theoretical Pt layer thickness of 2 nm. Cu templated Pt nanotubes (PtNTs (Cu)) with a wall thickness of 11 nm, an outer diameter of 100 nm, and a length of 5-20 mu m are synthesized by the complete galvanic displacement of CuNWs. CuNWs are synthesized by the hydrazine reduction of Cu nitrate in sodium hydroxide. Oxygen reduction reaction (ORR) and durability experiments are conducted on Pt/CuNWs, PtNTs (Cu), silver templated PtNTs (Ag), and carbon supported Pt nanoparticles (Pt/C) to evaluate catalyst activity for use as proton exchange membrane fuel cell cathodes. The ORR area activities of Pt/CuNWs and PtNTs (Cu) are 1.501 and 1.506 mA cm(Pt)(-2), respectively. Pt/CuNWs produce a dollar activity of 9.8 A $(-1) (dollar activity calculated from the DOE mass activity target for 2017-2020 of 0.44 A mg(PGM)(-1)). Durability testing of each catalyst shows improved retention of surface area and ORR activity in comparison to Pt/C. C1 [Alia, Shaun M.; Jensen, Kurt; Yan, Yushan] Univ Delaware, Dept Chem & Biomol Engn, Newark, DE 19716 USA. [Alia, Shaun M.; Jensen, Kurt; Contreras, Christian; Yan, Yushan] Univ Calif Riverside, Dept Chem & Environm Engn, Riverside, CA 92521 USA. [Garzon, Fernando] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Pivovar, Bryan] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Yan, YS (reprint author), Univ Delaware, Dept Chem & Biomol Engn, Newark, DE 19716 USA. EM yanys@udel.edu FU U.S. Department of Energy through the Fuel Cell Technologies Program [DE-AC52-06-NA25396]; Los Alamos National Laboratory [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy through the Fuel Cell Technologies Program under Contract No. DE-AC52-06-NA25396 with the Los Alamos National Laboratory and No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 26 TC 40 Z9 42 U1 10 U2 198 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD MAR PY 2013 VL 3 IS 3 BP 358 EP 362 DI 10.1021/cs300664g PG 5 WC Chemistry, Physical SC Chemistry GA 100NK UT WOS:000315707700009 ER PT J AU Gianola, DS Lee, Z Ophus, C Luber, EJ Mitlin, D Dahmen, U Hemker, KJ Radmilovic, VR AF Gianola, D. S. Lee, Z. Ophus, C. Luber, E. J. Mitlin, D. Dahmen, U. Hemker, K. J. Radmilovic, V. R. TI Tensile behavior of Al1-xMox crystalline and amorphous thin films SO ACTA MATERIALIA LA English DT Article DE Thin films; MEMS/NEMS; Amorphous metals; Nanocrystalline metals; Elastic properties ID MOLECULAR-DYNAMICS SIMULATION; GRAIN-BOUNDARY MOTION; ELECTRODEPOSITED NANOCRYSTALLINE NICKEL; STRAIN-RATE SENSITIVITY; METALLIC-GLASS PLATES; MECHANICAL-BEHAVIOR; ROOM-TEMPERATURE; NANOSTRUCTURED MATERIALS; PLASTIC-DEFORMATION; ALUMINUM FILMS AB The exceptional strength and distinct deformation physics exhibited by pure ultrafine-grained and nanocrystalline metals in comparison to their microcrystalline counterparts have been ascribed to the dominant influence of grain boundaries in accommodating plastic flow. Such grain-boundary-mediated mechanisms can be augmented by additional strengthening in nanocrystalline alloys via solute and precipitate interactions with dislocations, although its potency is a function of the changes in the elastic properties of the alloyed material. In this study, we investigate the elastic and plastic properties of Al1-xMox alloys (0 <= x <= 0.32) by tensile testing of sputter-deposited freestanding thin films. Isotropic elastic constants and strength are measured over the composition range for which three microstructural regimes are identified, including solid solutions, face-centered cubic and amorphous phase mixtures and body-centered cubic (bcc)/amorphous mixtures. Whereas the bulk modulus is measured to follow the rule of mixtures over the Mo composition range, the Young's and shear moduli do not. Poisson's ratio is non-monotonic with increasing Mo content, showing a discontinuous change at the onset of the bcc/amorphous two-phase region. The strengthening measured in alloyed thin films can be adequately predicted in the solid solution regime only by combining solute strengthening with a grain boundary pinning model. The single-step co-sputtering procedure presented here results in diversity of alloy compositions and microstructures, offering a promising avenue for tailoring the mechanical behavior of thin films. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Gianola, D. S.] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Lee, Z.; Ophus, C.; Dahmen, U.; Radmilovic, V. R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA. [Lee, Z.] Ulsan Natl Inst Sci & Technol, Sch Mech & Adv Mat Engn, Ulsan, South Korea. [Ophus, C.; Luber, E. J.; Mitlin, D.] Univ Alberta, Dept Mat & Chem Engn, Edmonton, AB, Canada. [Hemker, K. J.] Johns Hopkins Univ, Dept Mech Engn & Mat Sci & Engn, Baltimore, MD USA. [Radmilovic, V. R.] Univ Belgrade, Fac Technol & Met, Nanotechnol & Funct Mat Ctr, Belgrade, Serbia. RP Gianola, DS (reprint author), Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. EM gianola@seas.upenn.edu; VRRadmilovic@tmf.bg.ac.rs RI Ophus, Colin/H-2350-2013; Lee, Zonghoon/G-1474-2011; Foundry, Molecular/G-9968-2014; Mitlin , David /M-5328-2016; OI Lee, Zonghoon/0000-0003-3246-4072; Mitlin , David /0000-0002-7556-3575; Luber, Erik/0000-0003-1623-0102; Ophus, Colin/0000-0003-2348-8558 FU National Science Foundation through a Materials Network Program [DMR-1008222, DMR-1008156]; Penn MRSEC [DMR11-20901]; University of Pennsylvania; U.S. Department of Energy [DE-FG02-07ER46437]; US Department of Energy [DE-AC02-05CH11231]; Nanotechnology and Functional Materials Center; European FP7 Project [245916]; Ministry Of Education and Science of the Republic of Serbia [172054] FX We gratefully acknowledge partial financial support from the National Science Foundation through a Materials Network Program (DMR-1008222 and DMR-1008156) and the Penn MRSEC (DMR11-20901). DSG acknowledges additional support through start-up funding from the University of Pennsylvania. KJH acknowledges financial support from the U.S. Department of Energy under grant number DE-FG02-07ER46437. The authors acknowledge the support of the staff and facilities at the National Center for Electron Microscopy at Lawrence Berkeley National Laboratory, funded by the US Department of Energy under Contract DE-AC02-05CH11231. VRR acknowledges support of Nanotechnology and Functional Materials Center, funded by the European FP7 Project No. 245916, and support from the Ministry Of Education and Science of the Republic of Serbia, under Project No. 172054. NR 109 TC 1 Z9 1 U1 5 U2 96 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD MAR PY 2013 VL 61 IS 5 BP 1432 EP 1443 DI 10.1016/j.actamat.2012.11.020 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 105AA UT WOS:000316036800002 ER PT J AU Terentyev, D Bergner, F Osetsky, Y AF Terentyev, D. Bergner, F. Osetsky, Y. TI Cr segregation on dislocation loops enhances hardening in ferritic Fe-Cr alloys SO ACTA MATERIALIA LA English DT Article DE Bcc metals; Dislocation loops; Hardening; Segregation ID POSITRON-ANNIHILATION SPECTROSCOPY; EDGE DISLOCATION; INTERSTITIAL CLUSTERS; NEUTRON-IRRADIATION; FERRITIC/MARTENSITIC STEELS; DISPLACEMENT CASCADES; MOLECULAR-DYNAMICS; POINT-DEFECTS; BCC METALS; IRON AB The effect of chromium on iron hardening via segregation on dislocation loops was studied by atomic scale computer modeling. A combination of Monte Carlo and molecular dynamics techniques together with the recently determined Fe-Cr interatomic potentials fitted to ab initio data was used to investigate Cr segregation on 1/2 < 1 1 1 > interstitial dislocation loops and its impact on the interaction with moving dislocations. The Monte Carlo results reveal that Cr atoms segregate to the loop tensile strain region and dissolve well above the temperature corresponding to the solubility limit. The molecular dynamics results demonstrated that local micro-chemical changes near the loop reduce its mobility and increase the strength. The stress to move a dislocation through the array of Cr "decorated" loops increases due to modification of the dislocation-loop interaction mechanism. A possible explanation for a number of experimental observations being dependent on the radiation dose and for Cr concentration effects on the yield stress is given on the basis of the modeling results. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Terentyev, D.] SCK CEN, Nucl Mat Sci Inst, B-2400 Mol, Belgium. [Bergner, F.] Helmholtz Zentrum Dresden Rossendorf, D-01314 Dresden, Germany. [Osetsky, Y.] ORNL, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Terentyev, D (reprint author), SCK CEN, Nucl Mat Sci Inst, Boeretang 200, B-2400 Mol, Belgium. EM dterenty@sckcen.be RI Bergner, Frank/D-2137-2012; OI Bergner, Frank/0000-0002-4058-1044; Osetskiy, Yury/0000-0002-8109-0030 FU EURATOM Seventh Framework Programme [212175]; European Commission under the contract of Association between Euratom and the Belgian State; US Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, Center for Defect Physics, an Energy Frontier Research Center FX The research was partially supported by the EURATOM Seventh Framework Programme, under Grant Agreement No. 212175 (GetMat Project). This work was also partially supported by the European Commission under the contract of Association between Euratom and the Belgian State, and was carried out within the framework of the European Fusion Development Agreement, and by the US Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, Center for Defect Physics, an Energy Frontier Research Center. The authors greatly acknowledge the assistance of Prof. D.J. Bacon (Liverpool University). Calculations were performed by the Julich supercomputer cluster within the EMAC Project. NR 35 TC 12 Z9 12 U1 5 U2 64 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD MAR PY 2013 VL 61 IS 5 BP 1444 EP 1453 DI 10.1016/j.actamat.2012.11.021 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 105AA UT WOS:000316036800003 ER PT J AU Ma, SL Cantwell, PR Pennycook, TJ Zhou, NX Oxley, MP Leonard, DN Pennycook, SJ Luo, J Harmer, MP AF Ma, Shuailei Cantwell, Patrick R. Pennycook, Timothy J. Zhou, Naixie Oxley, Mark P. Leonard, Donovan N. Pennycook, Stephen J. Luo, Jian Harmer, Martin P. TI Grain boundary complexion transitions in WO3- and CuO-doped TiO2 bicrystals SO ACTA MATERIALIA LA English DT Article DE Grain boundaries (GBs); Complexions; Grain boundary segregation; Sintering; STEM ID ENERGY-LOSS SPECTROSCOPY; LATTICE-GAS MODEL; TITANIUM-DIOXIDE; PHASE TRANSFORMATION; DIELECTRIC-PROPERTIES; INTERGRANULAR FILMS; INTERFACIAL PHASE; ATOMIC-STRUCTURE; SEGREGATION; CERAMICS AB Several grain boundary complexions (grain boundary interfacial phases) have been identified in TiO2 bicrystals by high-resolution transmission electron microscopy (TEM) and aberration-corrected scanning TEM (STEM). An intrinsic grain boundary with no apparent impurity segregation was observed in an undoped TiO2 bicrystal. In a WO3-doped TiO2 bicrystal, WO3 second-phase particles formed along the boundary, with a nominally clean, intrinsic-type grain boundary in between the particles. In a CuO-doped bicrystal, a remarkable series of three distinct grain boundary complexions with abrupt structural transitions was discovered coexisting at the grain boundary, and the existence of a fourth equilibrium complexion at the annealing temperature was implied. Thus, the WO3- and CuO-doped TiO2 bicrystals exhibit dramatically different solute partitioning behavior which can be understood in terms of the relative interphase boundary energies of these two systems. STEM electron energy loss spectroscopy and energy-dispersive X-ray spectroscopy analysis of the nanoscale lens-shaped films of amorphous material in the CuO-doped TiO2 bicrystal demonstrated an excess of CuO, as expected, yet also revealed the unintentional presence of SiOx. The multiple grain boundary complexions in CuO-doped TiO2 offer an explanation for the CuO-enhanced grain growth and sintering of TiO2 that has been reported in the literature. Conversely, the intrinsic grain boundary complexion observed in WO3-doped TiO2 is consistent with previous work showing that WO3 has no effect on grain boundary mobility in TiO2. A phenomenological thermodynamic model is proposed to explain the physical origin of these observed grain boundary complexions and the abrupt, first-order complexion transitions that are believed to occur upon cooling of the CuO-doped TiO2 bicrystal. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Ma, Shuailei; Cantwell, Patrick R.; Harmer, Martin P.] Lehigh Univ, Ctr Adv Mat & Nanotechnol, Bethlehem, PA 18015 USA. [Pennycook, Timothy J.; Oxley, Mark P.; Pennycook, Stephen J.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Pennycook, Timothy J.; Oxley, Mark P.; Leonard, Donovan N.; Pennycook, Stephen J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN USA. [Zhou, Naixie; Luo, Jian] Clemson Univ, Sch Mat Sci & Engn, Clemson, SC USA. [Leonard, Donovan N.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Harmer, MP (reprint author), Lehigh Univ, Ctr Adv Mat & Nanotechnol, Bethlehem, PA 18015 USA. EM mph2@lehigh.edu RI Luo, Jian/A-4777-2008; Pennycook, Timothy/B-4946-2014; Ma, Shuailei/E-7420-2015 OI Pennycook, Timothy/0000-0002-0008-6516; FU US Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-FG02-08ER46548, DE-FG02-09ER46554, DE-FG02-08ER46511]; ORNL's SHaRE User Facility; Scientific User Facilities Division, Office of BES of the US DOE; ONR-MURI [N00014-11-1-0678] FX The authors would like to thank Christopher J. Kiely for useful discussions. This research is supported by the US Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division (S.J.P., D.N.L.), Awards DE-FG02-08ER46548 (M.P.H., C.J.K., S.M., P.R.C.), DE-FG02-09ER46554 (M.P.O., T.J.P.) and DE-FG02-08ER46511 (J.L.). Hitachi NB 5000 access is supported by ORNL's SHaRE User Facility, which is sponsored by the Scientific User Facilities Division, Office of BES of the US DOE. Financial support from the ONR-MURI under the grant no. N00014-11-1-0678 is gratefully acknowledged. NR 88 TC 9 Z9 9 U1 1 U2 107 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 J9 ACTA MATER JI Acta Mater. PD MAR PY 2013 VL 61 IS 5 BP 1691 EP 1704 DI 10.1016/j.actamat.2012.11.044 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 105AA UT WOS:000316036800025 ER PT J AU Liang, C Ji, W Brown, FB AF Liang, Chao Ji, Wei Brown, Forrest B. TI Chord length sampling method for analyzing stochastic distribution of fuel particles in continuous energy simulations SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Chord length sampling; VHTR; Monte Carlo method; Stochastic media; Volume packing fraction ID MIXTURES; REACTORS; MEDIA AB The Chord Length Sampling method (CLS) is studied in continuous energy simulations by analyzing two types of Very High Temperature Gas-cooled Reactor (VHTR) unit cells: the fuel compact cell in the prismatic type VHTR and the fuel pebble cell in the pebble-bed type VHTR. Infinite multiplication factors of the unit cells are calculated by the CLS and compared to benchmark simulations at different volume packing fractions from 5% to 30%. It is shown that the accuracy of the CLS is affected by the boundary effect, which is induced by the CLS procedure itself and results in a reduction in the total volume packing fraction of the fuel particles. To mitigate the boundary effect, three correction schemes based on the research of (1) Murata et al., (2) Ji and Martin and (3) Griesheimer et al. are used to improve the accuracy by applying a corrected value of the volume packing fraction to the CLS. These corrected values are Calculated based on (1) a simple linear relationship, (2) an iterative self-consistent simulation correction method and (3) a theoretically derived non-linear relationship, respectively. The CLS simulation using the corrected volume packing fraction shows excellent improvements in the infinite multiplication factors for the VHTR unit cells. Ji and Martin's self-consistent correction method shows the best improvement. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Liang, Chao; Ji, Wei] Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, Troy, NY 12180 USA. [Brown, Forrest B.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Ji, W (reprint author), Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, 110 8th St, Troy, NY 12180 USA. EM jiw2@rpi.edu OI Ji, Wei/0000-0001-9832-254X FU U.S. Nuclear Regulatory Commission Faculty Development Program [NRC-38-08-950] FX This work was performed under the auspices of the U.S. Nuclear Regulatory Commission Faculty Development Program under Contract NRC-38-08-950. NR 21 TC 4 Z9 4 U1 0 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD MAR PY 2013 VL 53 BP 140 EP 146 DI 10.1016/j.anucene.2012.09.013 PG 7 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 098LJ UT WOS:000315550500019 ER PT J AU Crawford, DS Saad, T Ring, TA AF Crawford, Douglas S. Saad, Tony Ring, Terry A. TI Verification and validation of the maximum entropy method for reconstructing neutron flux, with MCNP5, Attila-7.1.0 and the GODIVA experiment SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Neutron energy moments; Statistic's moments; Probability density functions reconstruction; Flux; GODIVA; Neutron AB Verification and validation of reconstructed neutron flux based on the maximum entropy method is presented in this paper. The verification is carried out by comparing the neutron flux spectrum from the maximum entropy method with Monte Carlo N Particle 5 version 1.40 (MCNP5) and Attila-7.1.0-beta (Attila). A spherical 100% U-235 critical assembly is modeled as the test case to compare the three methods. The verification error range for the maximum entropy method is 15-21% where MCNP5 is taken to be the comparison standard. Attila relative error for the critical assembly is 20-35%. Validation is accomplished by comparing a neutron flux spectrum that is back calculated from foil activation measurements performed in the GODIVA experiment (GODIVA). The error range of the reconstructed flux compared to GODIVA is 0-10%. The error range of the neutron flux spectrum from MCNP5 compared to GODIVA is 0-20% and the Attila error range compared to the GODIVA is 0-35%. The maximum entropy method is shown to be a fast reliable method, compared to either Monte Carlo methods (MCNP5) or 30 multi-energy group methods (Attila) and with respect to the GODIVA experiment. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Crawford, Douglas S.] Idaho Natl Lab, Ctr Space Nucl Res, Idaho Falls, ID 83402 USA. [Saad, Tony; Ring, Terry A.] Univ Utah, Dept Chem Engn, Salt Lake City, UT 84112 USA. RP Crawford, DS (reprint author), Idaho Natl Lab, Ctr Space Nucl Res, 995 Univ Blvd, Idaho Falls, ID 83402 USA. EM douglas.crawford@inl.gov NR 12 TC 0 Z9 0 U1 0 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD MAR PY 2013 VL 53 BP 188 EP 191 DI 10.1016/j.anucene.2012.09.010 PG 4 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 098LJ UT WOS:000315550500024 ER PT J AU Balashov, VN Guthrie, GD Hakala, JA Lopano, CL Rimstidt, JD Brantley, SL AF Balashov, Victor N. Guthrie, George D. Hakala, J. Alexandra Lopano, Christina L. Rimstidt, J. Donald Brantley, Susan L. TI Predictive modeling of CO2 sequestration in deep saline sandstone reservoirs: Impacts of geochemical kinetics SO APPLIED GEOCHEMISTRY LA English DT Article ID CARBON-DIOXIDE; REACTIVE TRANSPORT; GEOLOGIC SEQUESTRATION; NORTH-SEA; INJECTION; WATER; SIMULATION; DISPOSAL; AQUIFER; ROCK AB One idea for mitigating the increase in fossil-fuel generated CO2 in the atmosphere is to inject CO2 into subsurface saline sandstone reservoirs. To decide whether to try such sequestration at a globally significant scale will require the ability to predict the fate of injected CO2. Thus, models are needed to predict the rates and extents of subsurface rock-water-gas interactions. Several reactive transport models for CO2 sequestration created in the last decade predicted sequestration in sandstone reservoirs of similar to 17 to similar to 90 kg CO2 m (3). To build confidence in such models, a baseline problem including rock + water chemistry is proposed as the basis for future modeling so that both the models and the parameterizations can be compared systematically. In addition, a reactive diffusion model is used to investigate the fate of injected supercritical CO2 fluid in the proposed baseline reservoir + brine system. In the baseline problem, injected CO2 is redistributed from the supercritical (SC) free phase by dissolution into pore brine and by formation of carbonates in the sandstone. The numerical transport model incorporates a full kinetic description of mineral-water reactions under the assumption that transport is by diffusion only. Sensitivity tests were also run to understand which mineral kinetics reactions are important for CO2 trapping. The diffusion transport model shows that for the first similar to 20 years (20 a) after CO2 diffusion initiates, CO2 is mostly consumed by dissolution into the brine to form CO2,(aq) (solubility trapping). From 20 to 200 a, both solubility and mineral trapping are important as calcite precipitation is driven by dissolution of oligoclase. From 200 to 1000 a, mineral trapping is the most important sequestration mechanism, as smectite dissolves and calcite precipitates. Beyond 2000 a most trapping is due to formation of aqueous HCO3-. Ninety-seven percent of the maximum CO2 sequestration, 34.5 kg CO2 per m(3) of sandstone, is attained by 4000 a even though the system does not achieve chemical equilibrium until similar to 25,000 a. This maximum represents about 20% CO2 dissolved as CO2,aq, 50% dissolved as HCO3,aq-, and 30% precipitated as calcite. The extent of sequestration as HCO3- at equilibrium can be calculated from equilibrium thermodynamics and is roughly equivalent to the amount of Na+ in the initial sandstone in a soluble mineral (here, oligoclase). Similarly, the extent of trapping in calcite is determined by the amount of Ca2+ in the initial oligoclase and smectite. Sensitivity analyses show that the rate of CO2 sequestration is sensitive to the mineral-water reaction kinetic constants between approximately 10 and 4000 a. The sensitivity of CO2 sequestration to the rate constants decreases in magnitude respectively from oligoclase to albite to smectite. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Balashov, Victor N.; Brantley, Susan L.] Penn State Univ, Earth & Environm Syst Inst, University Pk, PA 16802 USA. [Guthrie, George D.; Hakala, J. Alexandra; Lopano, Christina L.] US DOE, Natl Energy & Technol Lab, Pittsburgh, PA 15236 USA. [Rimstidt, J. Donald] Virginia Polytech Inst & State Univ, Dept Geosci, Blacksburg, VA 24061 USA. RP Balashov, VN (reprint author), Penn State Univ, Earth & Environm Syst Inst, 2217 EES Bldg, University Pk, PA 16802 USA. EM vnb1@psu.edu RI Rimstidt, James/N-8910-2013 FU National Energy Technology Laboratory under the RES [DE_FE0004000] FX This technical effort was performed in support of the National Energy Technology Laboratory's ongoing research in Carbon Storage under the RES contract DE_FE0004000. We thank M. Lebedeva for use of the reactive numerical code for MK76 development, and also, C. Anderson for help with figures. We also are thankful to two anonymous reviewers for their useful critical comments and suggestions to improve manuscript. NR 50 TC 26 Z9 26 U1 3 U2 68 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0883-2927 J9 APPL GEOCHEM JI Appl. Geochem. PD MAR PY 2013 VL 30 BP 41 EP 56 DI 10.1016/j.apgeochem.2012.08.016 PG 16 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 098VG UT WOS:000315576600005 ER PT J AU Lu, P Fu, Q Seyfried, WE Hedges, SW Soong, Y Jones, K Zhu, C AF Lu, Peng Fu, Qi Seyfried, William E., Jr. Hedges, Sheila W. Soong, Yee Jones, Kyle Zhu, Chen TI Coupled alkali feldspar dissolution and secondary mineral precipitation in batch systems-2: New experiments with supercritical CO2 and implications for carbon sequestration SO APPLIED GEOCHEMISTRY LA English DT Article ID SOLUTION SATURATION STATE; DEEP SALINE AQUIFERS; GIBBS FREE-ENERGY; 200 DEGREES-C; AQUEOUS-SOLUTIONS; REACTION-RATES; REACTION PATHS; NORTH-SEA; LABRADORITE DISSOLUTION; SEDIMENTARY BASINS AB In order to evaluate the extent of CO2-water-rock interactions in geological formations for C sequestration, three batch experiments were conducted on alkali feldspars-CO2-brine interactions at 150-200 degrees C and 300 bars. The elevated temperatures were necessary to accelerate the reactions to facilitate attainable laboratory measurements. Temporal evolution of fluid chemistry was monitored by major element analysis of in situ fluid samples. SEM, TEM and XRD analysis of reaction products showed extensive dissolution features (etch pits, channels, kinks and steps) on feldspars and precipitation of secondary minerals (boehmite, kaolinite, muscovite and paragonite) on feldspar surfaces. Therefore, these experiments have generated both solution chemistry and secondary mineral identity. The experimental results show that partial equilibrium was not attained between secondary minerals and aqueous solutions for the feldspar hydrolysis batch systems. Evidence came from both solution chemistry (supersaturation of the secondary minerals during the entire experimental duration) and metastable co-existence of secondary minerals. The slow precipitation of secondary minerals results in a negative feedback in the dissolution-precipitation loop, reducing the overall feldspar dissolution rates by orders of magnitude. Furthermore, the experimental data indicate the form of rate laws greatly influence the steady state rates under which feldspar dissolution took place. Negligence of both the mitigating effects of secondary mineral precipitation and the sigmoidal shape of rate-Delta G(r) relationship can overestimate the extent of feldspar dissolution during CO2 storage. Finally, the literature on feldspar dissolution in CO2-charged systems has been reviewed. The data available are insufficient and new experiments are urgently needed to establish a database on feldspar dissolution mechanism, rates and rate laws, as well as secondary mineral information at CO2 storage conditions. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Lu, Peng; Zhu, Chen] Indiana Univ, Dept Geol Sci, Bloomington, IN 47405 USA. [Fu, Qi; Seyfried, William E., Jr.] Univ Minnesota, Dept Geol & Geophys, Minneapolis, MN 55455 USA. [Hedges, Sheila W.; Soong, Yee] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Jones, Kyle] US EPA, Ada, OK 74821 USA. RP Zhu, C (reprint author), Indiana Univ, Dept Geol Sci, Bloomington, IN 47405 USA. EM chenzhu@indiana.edu RI Zhu, Chen/A-5356-2010 OI Zhu, Chen/0000-0001-5374-6787 FU U.S. Department of Energy [DE-FG26-04NT42125, DE-FE0004381]; NSF [EAR-0509755]; Fulbright scholarship FX This work is supported by the U.S. Department of Energy under Award No. DE-FG26-04NT42125 and DE-FE0004381. Any opinions, findings, and conclusions or recommendations expressed in this material, however, are those of the authors and do not necessarily reflect the views of the United States Government or any agency thereof. We appreciate the TEM analysis by Hiromi Konishi and Huifang Xu. Chen Zhu would like to thank NSF Grants EAR-0509755 and a Fulbright scholarship to Norway. NR 109 TC 23 Z9 25 U1 4 U2 61 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0883-2927 J9 APPL GEOCHEM JI Appl. Geochem. PD MAR PY 2013 VL 30 BP 75 EP 90 DI 10.1016/j.apgeochem.2012.04.005 PG 16 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 098VG UT WOS:000315576600008 ER PT J AU Keating, EH Hakala, JA Viswanathan, H Carey, JW Pawar, R Guthrie, GD Fessenden-Rahn, J AF Keating, Elizabeth H. Hakala, J. Alexandra Viswanathan, Hari Carey, J. William Pawar, Rajesh Guthrie, George D. Fessenden-Rahn, Julianna TI CO2 leakage impacts on shallow groundwater: Field-scale reactive-transport simulations informed by observations at a natural analog site SO APPLIED GEOCHEMISTRY LA English DT Article ID FRESH-WATER RESOURCES; FERRIHYDRITE; USA; DISSOLUTION; ADSORPTION; INJECTION; SEDIMENT; AQUIFERS; MONTANA; CALCIUM AB It is challenging to predict the degree to which shallow groundwater might be affected by leaks from a CO2 sequestration reservoir, particularly over long time scales and large spatial scales. In this study observations at a CO2 enriched shallow aquifer natural analog were used to develop a predictive model which is then used to simulate leakage scenarios. This natural analog provides the opportunity to make direct field observations of groundwater chemistry in the presence of elevated CO2, to collect aquifer samples and expose them to CO2 under controlled conditions in the laboratory, and to test the ability of multi-phase reactive transport models to reproduce measured geochemical trends at the field-scale. The field observations suggest that brackish water entrained with the upwelling CO2 are a more significant source of trace metals than in situ mobilization of metals due to exposure to CO2. The study focuses on a single trace metal of concern at this site: U. Experimental results indicate that cation exchange/adsorption and dissolution/precipitation of calcite containing trace amounts of U are important reactions controlling U in groundwater at this site, and that the amount of U associated with calcite is fairly well constrained. Simulations incorporating these results into a 3-D multi-phase reactive transport model are able to reproduce the measured ranges and trends between pH, pCO(2), Ca, total C, U and Cl at the field site. Although the true fluxes at the natural analog site are unknown, the cumulative CO2 flux inferred from these simulations are approximately equivalent to 37.8E-3 MT, approximately corresponding to a .001% leak rate for injection at a large (750 MW) power plant. The leakage scenario simulations suggest that if the leak only persists for a short time the volume of aquifer contaminated by CO2-induced mobilization of U will be relatively small, yet persistent over 100 a. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Keating, Elizabeth H.; Viswanathan, Hari; Carey, J. William; Pawar, Rajesh; Fessenden-Rahn, Julianna] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Keating, EH (reprint author), Los Alamos Natl Lab, Earth & Environm Sci Div, MS T003, POB 1663, Los Alamos, NM 87545 USA. EM ekeating@lanl.gov FU Department of Energy ZERT II project FX This research was funded by the Department of Energy ZERT II project. We appreciate the thoughtful comments of two anonymous reviewers. NR 32 TC 29 Z9 29 U1 1 U2 27 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0883-2927 J9 APPL GEOCHEM JI Appl. Geochem. PD MAR PY 2013 VL 30 BP 136 EP 147 DI 10.1016/j.apgeochem.2012.08.007 PG 12 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 098VG UT WOS:000315576600013 ER PT J AU Mace, GN Kirkpatrick, JD Cushing, MC Gelino, CR Griffith, RL Skrutskie, MF Marsh, KA Wright, EL Eisenhardt, PR McLean, IS Thompson, MA Mix, K Bailey, V Beichman, CA Bloom, JS Burgasser, AJ Fortney, JJ Hinz, PM Knox, RP Lowrance, PJ Marley, MS Morley, CV Rodigas, TJ Saumon, D Sheppard, SS Stock, ND AF Mace, Gregory N. Kirkpatrick, J. Davy Cushing, Michael C. Gelino, Christopher R. Griffith, Roger L. Skrutskie, Michael F. Marsh, Kenneth A. Wright, Edward L. Eisenhardt, Peter R. McLean, Ian S. Thompson, Maggie A. Mix, Katholeen Bailey, Vanessa Beichman, Charles A. Bloom, Joshua S. Burgasser, Adam J. Fortney, Jonathan J. Hinz, Philip M. Knox, Russell P. Lowrance, Patrick J. Marley, Mark S. Morley, Caroline V. Rodigas, Timothy J. Saumon, Didier Sheppard, Scott S. Stock, Nathan D. TI A STUDY OF THE DIVERSE T DWARF POPULATION REVEALED BY WISE SO ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES LA English DT Article DE binaries: general; brown dwarfs; galaxies: active; infrared: stars; stars: low-mass ID INFRARED-SURVEY-EXPLORER; COOL BROWN DWARF; COLLISION-INDUCED ABSORPTION; SUBSTELLAR MASS FUNCTION; SPITZER-SPACE-TELESCOPE; ADAPTIVE OPTICS SYSTEM; PROPER-MOTION SURVEY; KECK II TELESCOPE; WIDE-FIELD CAMERA; SKY SURVEY AB We report the discovery of 87 new T dwarfs uncovered with the Wide-field Infrared Survey Explorer (WISE) and 3 brown dwarfs with extremely red near-infrared colors that exhibit characteristics of both L and T dwarfs. Two of the new T dwarfs are likely binaries with L7 +/- 1 primaries and mid-type T secondaries. In addition, our follow-up program has confirmed 10 previously identified T dwarfs and 4 photometrically selected L and T dwarf candidates in the literature. This sample, along with the previous WISE discoveries, triples the number of known brown dwarfs with spectral types later than T5. Using the WISE All-Sky Source Catalog we present updated color-color and color-type diagrams for all the WISE-discovered T and Y dwarfs. Near-infrared spectra of the new discoveries are presented along with spectral classifications. To accommodate later T dwarfs we have modified the integrated flux method of determining spectral indices to instead use the median flux. Furthermore, a newly defined J-narrow index differentiates the early-type Y dwarfs from late-type T dwarfs based on the J-band continuum slope. The K/J indices for this expanded sample show that 32% of late-type T dwarfs have suppressed K-band flux and are blue relative to the spectral standards, while only 11% are redder than the standards. Comparison of the Y/J and K/J index to models suggests diverse atmospheric conditions and supports the possible re-emergence of clouds after the L/T transition. We also discuss peculiar brown dwarfs and candidates that were found not to be substellar, including two young stellar objects and two active galactic nuclei. The substantial increase in the number of known late-type T dwarfs provides a population that will be used to test models of cold atmospheres and star formation. The coolest WISE-discovered brown dwarfs are the closest of their type and will remain the only sample of their kind for many years to come. C1 [Mace, Gregory N.; Wright, Edward L.; McLean, Ian S.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. [Mace, Gregory N.; Kirkpatrick, J. Davy; Gelino, Christopher R.; Griffith, Roger L.; Mix, Katholeen; Beichman, Charles A.; Lowrance, Patrick J.] CALTECH, Infrared Proc & Anal Ctr, Pasadena, CA 91125 USA. [Cushing, Michael C.] Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA. [Skrutskie, Michael F.] Univ Virginia, Dept Astron, Charlottesville, VA 22904 USA. [Marsh, Kenneth A.] Cardiff Univ, Sch Phys & Astron, Cardiff CF24 3AA, S Glam, Wales. [Eisenhardt, Peter R.] NASA, Jet Prop Lab, Pasadena, CA 91109 USA. [Thompson, Maggie A.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Bailey, Vanessa; Hinz, Philip M.; Knox, Russell P.; Rodigas, Timothy J.; Stock, Nathan D.] Univ Arizona, Steward Observ, Tucson, AZ 85721 USA. [Bloom, Joshua S.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Burgasser, Adam J.] Univ Calif San Diego, Dept Phys, San Diego, CA 92093 USA. [Burgasser, Adam J.] MIT, Dept Phys, Cambridge, MA 02139 USA. [Fortney, Jonathan J.; Morley, Caroline V.] Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Marley, Mark S.] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA. [Saumon, Didier] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Sheppard, Scott S.] Carnegie Inst Sci, Dept Terr Magnetism, Washington, DC 20015 USA. RP Mace, GN (reprint author), Univ Calif Los Angeles, Dept Phys & Astron, 430 Portola Plaza,Box 951547, Los Angeles, CA 90095 USA. EM gmace@astro.ucla.edu OI Fortney, Jonathan/0000-0002-9843-4354; Marley, Mark/0000-0002-5251-2943; Rodigas, Timothy/0000-0002-7535-2997; Bailey, Vanessa/0000-0002-5407-2806 NR 105 TC 48 Z9 48 U1 0 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0067-0049 J9 ASTROPHYS J SUPPL S JI Astrophys. J. Suppl. Ser. PD MAR PY 2013 VL 205 IS 1 AR 6 DI 10.1088/0067-0049/205/1/6 PG 49 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 100EC UT WOS:000315677600006 ER PT J AU O'Brien, SL Jastrow, JD McFarlane, KJ Guilderson, TP Gonzalez-Meler, MA AF O'Brien, Sarah L. Jastrow, Julie D. McFarlane, Karis J. Guilderson, Thomas P. Gonzalez-Meler, Miquel A. TI Decadal cycling within long-lived carbon pools revealed by dual isotopic analysis of mineral-associated soil organic matter SO BIOGEOCHEMISTRY LA English DT Article; Proceedings Paper CT 4th Conference on the Mechanisms of Organic Matter Stabilization and Destabilization (SOM) - Organic Matter Stabilization and Ecosystem Functions CY SEP 19-23, 2010 CL FRANCE SP Bioemco Lab (Biogeochemistry and Ecol Continental Ecosystems), Soil Organ Matter Grp DE Delta C-14; C-4-C-3 switch; Recalcitrance; Acid hydrolysis; Peroxide oxidation ID C-13 NATURAL-ABUNDANCE; FRACTIONATION METHODS; ACID-HYDROLYSIS; AGE CALIBRATION; DYNAMICS; TURNOVER; NITROGEN; STABILIZATION; RADIOCARBON; MODEL AB Long-lived soil organic matter (SOM) pools are critical for the global carbon (C) cycle, but challenges in isolating such pools have inhibited understanding of their dynamics. We physically isolated particulate (> 53 mu m), silt-, and clay-sized organic matter from soils collected over two decades from a perennial C-3 grassland established on long-term agricultural soil with a predominantly C-4 isotopic signature. Silt- and clay-sized fractions were then subjected to a sequential chemical fractionation (acid hydrolysis followed by peroxide oxidation) to isolate long-lived C pools. We quantified C-14 and the natural C-13 isotopic label in the resulting fractions to identify and evaluate pools responsible for long-lived SOM. After removal of particulate organic matter (similar to 14% of bulk soil C) sequential chemical treatment removed 80% of mineral-associated C. In all mineral-associated fractions, at least 55% of C-4-derived C was retained 32 years after the switch to C-3 inputs. However, C-3-C increased substantially beginning similar to 25 years after the switch. Radiocarbon-based turnover times ranged from roughly 1200-3000 years for chemically resistant mineral-associated pools, although some pools turned over faster under C-3 grassland than in a reference agricultural field, indicating that new material had entered some pools as early as 14 years after the vegetation switch. These findings provide further evidence that SOM chemistry does not always reflect SOM longevity and resistance to microbial decomposition. Even measureable SOM fractions that have extremely long mean turnover times (> 1500 years) can have a substantial component that is dynamic over much shorter timescales. C1 [O'Brien, Sarah L.; Gonzalez-Meler, Miquel A.] Univ Illinois, Dept Biol Sci, Chicago, IL 60607 USA. [O'Brien, Sarah L.] Argonne Natl Lab, Inst Genom & Syst Biol, Argonne, IL 60439 USA. [Jastrow, Julie D.] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA. [McFarlane, Karis J.; Guilderson, Thomas P.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94551 USA. RP O'Brien, SL (reprint author), Argonne Natl Lab, Inst Genom & Syst Biol, 9700 S Cass Ave, Argonne, IL 60439 USA. EM sobrien@anl.gov OI Gonzalez-Meler, Miquel/0000-0001-5388-7969; McFarlane, Karis/0000-0001-6390-7863 NR 65 TC 9 Z9 9 U1 3 U2 78 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0168-2563 J9 BIOGEOCHEMISTRY JI Biogeochemistry PD MAR PY 2013 VL 112 IS 1-3 BP 111 EP 125 DI 10.1007/s10533-011-9673-0 PG 15 WC Environmental Sciences; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA 104TS UT WOS:000316018800009 ER PT J AU McFarlane, KJ Torn, MS Hanson, PJ Porras, RC Swanston, CW Callaham, MA Guilderson, TP AF McFarlane, Karis J. Torn, Margaret S. Hanson, Paul J. Porras, Rachel C. Swanston, Christopher W. Callaham, Mac A., Jr. Guilderson, Thomas P. TI Comparison of soil organic matter dynamics at five temperate deciduous forests with physical fractionation and radiocarbon measurements SO BIOGEOCHEMISTRY LA English DT Article; Proceedings Paper CT 4th Conference on the Mechanisms of Organic Matter Stabilization and Destabilization (SOM) - Organic Matter Stabilization and Ecosystem Functions CY SEP 19-23, 2010 CL FRANCE SP Bioemco Lab (Biogeochemistry and Ecol Continental Ecosystems), Soil Organ Matter Grp DE 14C; Carbon cycle; Soil carbon; Soil fractionation; Soil fauna; Terrestrial carbon cycle ID MICRO-PIPETTE METHOD; GLOBAL CARBON-CYCLE; BELOW-GROUND CARBON; MINERAL CONTROL; TROPICAL PASTURES; CENTRAL MISSOURI; AGE CALIBRATION; CONIFER FOREST; CLIMATE-CHANGE; C-14 DATA AB Forest soils represent a significant pool for carbon sequestration and storage, but the factors controlling soil carbon cycling are not well constrained. We compared soil carbon dynamics at five broadleaf forests in the Eastern US that vary in climate, soil type, and soil ecology: two sites at the University of Michigan Biological Station (MI-Coarse, sandy; MI-Fine, loamy); Bartlett Experimental Forest (NH-BF); Harvard Forest (MA-HF); and Baskett Wildlife Recreation and Education Area (MO-OZ). We quantified soil carbon stocks and measured bulk soil radiocarbon to at least 60 cm depth. We determined surface (0-15 cm) soil carbon distribution and turnover times in free light (unprotected), occluded light (intra-aggregate), and dense (mineral-associated) soil fractions. Total soil carbon stocks ranged from 55 +/- A 4 to 229 +/- A 42 Mg C ha(-1) and were lowest at MI-Coarse and MO-OZ and highest at MI-Fine and NH-BF. Differences in climate only partly explained differences in soil organic matter C-14 and mean turnover times, which were 75-260 year for free-light fractions, 70-625 year for occluded-light fractions, and 90-480 year for dense fractions. Turnover times were shortest at the warmest site, but longest at the northeastern sites (NH-BF and MA-HF), rather than the coldest sites (MI-Coarse and MI-Fine). Soil texture, mineralogy, drainage, and macrofaunal activity may be at least as important as climate in determining soil carbon dynamics in temperate broadleaf forests. C1 [McFarlane, Karis J.; Guilderson, Thomas P.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94551 USA. [Torn, Margaret S.; Porras, Rachel C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Hanson, Paul J.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Swanston, Christopher W.] US Forest Serv, USDA, No Res Stn, Houghton, MI 49931 USA. [Callaham, Mac A., Jr.] US Forest Serv, USDA, So Res Stn, Houghton, MI 49931 USA. RP McFarlane, KJ (reprint author), Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, 7000 East Ave,L-397, Livermore, CA 94551 USA. EM mcfarlane3@llnl.gov RI Torn, Margaret/D-2305-2015; Hanson, Paul J./D-8069-2011 OI McFarlane, Karis/0000-0001-6390-7863; Hanson, Paul J./0000-0001-7293-3561 NR 84 TC 20 Z9 21 U1 5 U2 128 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0168-2563 J9 BIOGEOCHEMISTRY JI Biogeochemistry PD MAR PY 2013 VL 112 IS 1-3 BP 457 EP 476 DI 10.1007/s10533-012-9740-1 PG 20 WC Environmental Sciences; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA 104TS UT WOS:000316018800031 ER PT J AU McDonald, D Vazquez-Baeza, Y Walters, WA Caporaso, JG Knight, R AF McDonald, Daniel Vazquez-Baeza, Yoshiki Walters, William A. Caporaso, J. Gregory Knight, Rob TI From molecules to dynamic biological communities SO BIOLOGY & PHILOSOPHY LA English DT Article DE Microbiome; Timeseries; Microbial community analysis; Operational taxonomic units ID SOIL MICROBIAL COMMUNITIES; RIBOSOMAL-RNA SEQUENCES; HUMAN GUT MICROBIOTA; BACTERIAL DIVERSITY; GLOBAL PATTERNS; BODY HABITATS; OBESITY; IDENTIFICATION; POPULATIONS; ARCHAEA AB Microbial ecology is flourishing, and in the process, is making contributions to how the ecology and biology of large organisms is understood. Ongoing advances in sequencing technology and computational methods have enabled the collection and analysis of vast amounts of molecular data from diverse biological communities. While early studies focused on cataloguing microbial biodiversity in environments ranging from simple marine ecosystems to complex soil ecologies, more recent research is concerned with community functions and their dynamics over time. Models and concepts from traditional ecology have been used to generate new insight into microbial communities, and novel system-level models developed to explain and predict microbial interactions. The process of moving from molecular inventories to functional understanding is complex and challenging, and never more so than when many thousands of dynamic interactions are the phenomena of interest. We outline the process of how epistemic transitions are made from producing catalogues of molecules to achieving functional and predictive insight, and show how those insights not only revolutionize what is known about biological systems but also about how to do biology itself. Examples will be drawn primarily from analyses of different human microbiota, which are the microbial consortia found in and on areas of the human body, and their associated microbiomes (the genes of those communities). Molecular knowledge of these microbiomes is transforming microbiological knowledge, as well as broader aspects of human biology, health and disease. C1 [McDonald, Daniel; Knight, Rob] Univ Colorado, Dept Comp Sci, Boulder, CO 80309 USA. [McDonald, Daniel; Knight, Rob] Univ Colorado, BioFrontiers Inst, Boulder, CO 80309 USA. [Vazquez-Baeza, Yoshiki; Knight, Rob] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. [Walters, William A.] Univ Colorado, Dept Mol Cellular & Dev Biol, Boulder, CO 80309 USA. [Caporaso, J. Gregory] No Arizona Univ, Dept Biol Sci, Flagstaff, AZ 86011 USA. [Caporaso, J. Gregory] Argonne Natl Lab, Inst Genom & Syst Biol, Argonne, IL 60439 USA. [Knight, Rob] Univ Colorado, Howard Hughes Med Inst, Boulder, CO 80309 USA. RP Knight, R (reprint author), Univ Colorado, Dept Comp Sci, Boulder, CO 80309 USA. EM Rob.Knight@Colorado.edu RI Knight, Rob/D-1299-2010 FU NSF IGERT [1144807]; Howard Hughes Medical Institute FX We would like to thank Maureen O'Malley and our referees for their in-depth and insightful commentary and suggestions. This work was supported in part by NSF IGERT award 1144807 and the Howard Hughes Medical Institute. NR 96 TC 6 Z9 6 U1 0 U2 78 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0169-3867 J9 BIOL PHILOS JI Biol. Philos. PD MAR PY 2013 VL 28 IS 2 SI SI BP 241 EP 259 DI 10.1007/s10539-013-9364-4 PG 19 WC History & Philosophy Of Science SC History & Philosophy of Science GA 100XR UT WOS:000315739100006 PM 23483075 ER PT J AU Zarraonaindia, I Smith, DP Gilbert, JA AF Zarraonaindia, Iratxe Smith, Daniel P. Gilbert, Jack A. TI Beyond the genome: community-level analysis of the microbial world SO BIOLOGY & PHILOSOPHY LA English DT Article DE Spatiotemporal sampling; Next generation sequencing; Metagenomics; 'Omic approach; Community dynamics; Microbial community analysis ID WESTERN ENGLISH-CHANNEL; RIBOSOMAL-RNA; PAN-GENOME; MARINE-BACTERIA; RARE BIOSPHERE; ONE-CELL; DIVERSITY; METAGENOMICS; OCEAN; REVEALS AB The development of culture-independent strategies to study microbial diversity and function has led to a revolution in microbial ecology, enabling us to address fundamental questions about the distribution of microbes and their influence on Earth's biogeochemical cycles. This article discusses some of the progress that scientists have made with the use of so-called "omic" techniques (metagenomics, metatranscriptomics, and metaproteomics) and the limitations and major challenges these approaches are currently facing. These 'omic methods have been used to describe the taxonomic structure of microbial communities in different environments and to discover new genes and enzymes of industrial and medical interest. However, microbial community structure varies in different spatial and temporal scales and none of the 'omic techniques are individually able to elucidate the complex aspects of microbial communities and ecosystems. In this article we highlight the importance of a spatiotemporal sampling design, together with a multilevel 'omic approach and a community analysis strategy (association networks and modeling) to examine and predict interacting microbial communities and their impact on the environment. C1 [Zarraonaindia, Iratxe; Smith, Daniel P.; Gilbert, Jack A.] Argonne Natl Lab, Inst Genom & Syst Biol, Argonne, IL 60439 USA. [Zarraonaindia, Iratxe] Basque Fdn Sci, IKERBASQUE, Bilbao 48011, Spain. [Gilbert, Jack A.] Univ Chicago, Dept Ecol & Evolut, Chicago, IL 60637 USA. RP Zarraonaindia, I (reprint author), Argonne Natl Lab, Inst Genom & Syst Biol, 9700 S Cass Ave, Argonne, IL 60439 USA. EM iratxe@anl.gov FU U.S. Department of Energy [DE-AC02-06CH11357]; Education, Universities and Investigation department of the Basque Government (IKERBASQUE contract) FX This work was supported by the U.S. Department of Energy, under Contract DE-AC02-06CH11357 and by a postdoctoral research grant to I. Z. from the Education, Universities and Investigation department of the Basque Government (IKERBASQUE contract). We also wish to acknowledge our referees and series editor, without whose advice this manuscript would not have been possible. NR 108 TC 24 Z9 25 U1 4 U2 188 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0169-3867 EI 1572-8404 J9 BIOL PHILOS JI Biol. Philos. PD MAR PY 2013 VL 28 IS 2 SI SI BP 261 EP 282 DI 10.1007/s10539-012-9357-8 PG 22 WC History & Philosophy Of Science SC History & Philosophy of Science GA 100XR UT WOS:000315739100007 PM 23482824 ER PT J AU Lehmann, M Ghosh, PM Madison, C Laforce, R Corbetta-Rastelli, C Weiner, MW Greicius, MD Seeley, WW Gorno-Tempini, ML Rosen, HJ Miller, BL Jagust, WJ Rabinovici, GD AF Lehmann, Manja Ghosh, Pia M. Madison, Cindee Laforce, Robert, Jr. Corbetta-Rastelli, Chiara Weiner, Michael W. Greicius, Michael D. Seeley, William W. Gorno-Tempini, Maria L. Rosen, Howard J. Miller, Bruce L. Jagust, William J. Rabinovici, Gil D. TI Diverging patterns of amyloid deposition and hypometabolism in clinical variants of probable Alzheimer's disease SO BRAIN LA English DT Article DE Alzheimer's disease; posterior cortical atrophy; logopenic variant of PPA; positron emission tomography (PET); functional networks ID POSTERIOR CORTICAL ATROPHY; PRIMARY-PROGRESSIVE-APHASIA; PITTSBURGH COMPOUND-B; DEFAULT-MODE NETWORK; POSITRON-EMISSION-TOMOGRAPHY; MILD COGNITIVE IMPAIRMENT; RESTING-STATE NETWORKS; FUNCTIONAL CONNECTIVITY; IN-VIVO; NEURODEGENERATIVE-DISEASES AB The factors driving clinical heterogeneity in Alzheimer's disease are not well understood. This study assessed the relationship between amyloid deposition, glucose metabolism and clinical phenotype in Alzheimer's disease, and investigated how these relate to the involvement of functional networks. The study included 17 patients with early-onset Alzheimer's disease (age at onset < 65 years), 12 patients with logopenic variant primary progressive aphasia and 13 patients with posterior cortical atrophy [whole Alzheimer's disease group: age = 61.5 years (standard deviation 6.5 years), 55% male]. Thirty healthy control subjects [age = 70.8 (3.3) years, 47% male] were also included. Subjects underwent positron emission tomography with C-11-labelled Pittsburgh compound B and F-18-labelled fluorodeoxyglucose. All patients met National Institute on Ageing-Alzheimer's Association criteria for probable Alzheimer's disease and showed evidence of amyloid deposition on C-11-labelled Pittsburgh compound B positron emission tomography. We hypothesized that hypometabolism patterns would differ across variants, reflecting involvement of specific functional networks, whereas amyloid patterns would be diffuse and similar across variants. We tested these hypotheses using three complimentary approaches: (i) mass-univariate voxel-wise group comparison of F-18-labelled fluorodeoxyglucose and C-11-labelled Pittsburgh compound B; (ii) generation of covariance maps across all subjects with Alzheimer's disease from seed regions of interest specifically atrophied in each variant, and comparison of these maps to functional network templates; and (iii) extraction of C-11-labelled Pittsburgh compound B and F-18-labelled fluorodeoxyglucose values from functional network templates. Alzheimer's disease clinical groups showed syndrome-specific F-18-labelled fluorodeoxyglucose patterns, with greater parieto-occipital involvement in posterior cortical atrophy, and asymmetric involvement of left temporoparietal regions in logopenic variant primary progressive aphasia. In contrast, all Alzheimer's disease variants showed diffuse patterns of C-11-labelled Pittsburgh compound B binding, with posterior cortical atrophy additionally showing elevated uptake in occipital cortex compared with early-onset Alzheimer's disease. The seed region of interest covariance analysis revealed distinct F-18-labelled fluorodeoxyglucose correlation patterns that greatly overlapped with the right executive-control network for the early-onset Alzheimer's disease region of interest, the left language network for the logopenic variant primary progressive aphasia region of interest, and the higher visual network for the posterior cortical atrophy region of interest. In contrast, C-11-labelled Pittsburgh compound B covariance maps for each region of interest were diffuse. Finally, F-18-labelled fluorodeoxyglucose was similarly reduced in all Alzheimer's disease variants in the dorsal and left ventral default mode network, whereas significant differences were found in the right ventral default mode, right executive-control (both lower in early-onset Alzheimer's disease and posterior cortical atrophy than logopenic variant primary progressive aphasia) and higher-order visual network (lower in posterior cortical atrophy than in early-onset Alzheimer's disease and logopenic variant primary progressive aphasia), with a trend towards lower F-18-labelled fluorodeoxyglucose also found in the left language network in logopenic variant primary progressive aphasia. There were no differences in C-11-labelled Pittsburgh compound B binding between syndromes in any of the networks. Our data suggest that Alzheimer's disease syndromes are associated with degeneration of specific functional networks, and that fibrillar amyloid-beta deposition explains at most a small amount of the clinico-anatomic heterogeneity in Alzheimer's disease. C1 [Lehmann, Manja; Ghosh, Pia M.; Laforce, Robert, Jr.; Seeley, William W.; Gorno-Tempini, Maria L.; Rosen, Howard J.; Miller, Bruce L.; Jagust, William J.; Rabinovici, Gil D.] Univ Calif San Francisco, Dept Neurol, Memory & Ageing Ctr, San Francisco, CA 94158 USA. [Lehmann, Manja; Ghosh, Pia M.; Madison, Cindee; Laforce, Robert, Jr.; Corbetta-Rastelli, Chiara; Jagust, William J.; Rabinovici, Gil D.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Lehmann, Manja] UCL, Inst Neurol, Dementia Res Ctr, London WC1N 3BG, England. [Weiner, Michael W.] Dept Vet Affairs Med Ctr, Ctr Imaging Neurodegenerat Dis, San Francisco, CA 94121 USA. [Greicius, Michael D.] Stanford Univ, Sch Med, Dept Neurol & Neurol Sci, Funct Imaging Neuropsychiat Disorders FIND Lab, Stanford, CA 94305 USA. [Jagust, William J.; Rabinovici, Gil D.] Univ Calif Berkeley, Dept Radiol, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Lehmann, M (reprint author), UCSF Memory & Ageing Ctr, Dept Neurol, Box 1207, San Francisco, CA 94158 USA. EM mlehmann@memory.ucsf.edu RI Gorno-Tempini, Maria Luisa/E-7203-2012; Lehmann, Manja/B-9717-2014; OI Laforce, Robert Jr/0000-0002-2031-490X FU Alzheimer's Research UK; National Institute on Aging [K23-AG031861, R01-AG027859, P01-AG1972403, P50-AG023501, RO1NS073498]; Alzheimer's Association [NIRG-07-59422, ZEN-08-87090]; John Douglas French Alzheimer's Foundation; State of California Department of Health Services Alzheimer's Disease Research Centre of California [04-33516]; Hellman Family Foundation FX Alzheimer's Research UK grant (to M.L.); National Institute on Aging grants [K23-AG031861] (to G.D.R.), [R01-AG027859] (to W.J.J.), [P01-AG1972403 and P50-AG023501] (to B.L.M.), [RO1NS073498] (to M.D.G.); Alzheimer's Association grants [NIRG-07-59422] (to G.D.R.) and [ZEN-08-87090] (to W.J.J.); John Douglas French Alzheimer's Foundation (to G.D.R.); State of California Department of Health Services Alzheimer's Disease Research Centre of California grant [04-33516] (to B.L.M); and Hellman Family Foundation (to G.D.R.). NR 93 TC 93 Z9 93 U1 1 U2 34 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0006-8950 J9 BRAIN JI Brain PD MAR PY 2013 VL 136 BP 844 EP 858 DI 10.1093/brain/aws327 PN 3 PG 15 WC Clinical Neurology; Neurosciences SC Neurosciences & Neurology GA 099MD UT WOS:000315624700016 PM 23358601 ER PT J AU DeForest, N Shehabi, A Garcia, G Greenblatt, J Masanet, E Lee, ES Selkowitz, S Milliron, DJ AF DeForest, Nicholas Shehabi, Arman Garcia, Guillermo Greenblatt, Jeffery Masanet, Eric Lee, Eleanor S. Selkowitz, Stephen Milliron, Delia J. TI Regional performance targets for transparent near-infrared switching electrochromic window glazings SO BUILDING AND ENVIRONMENT LA English DT Article DE Dynamic windows; Electrochromic glazings; NIR-switching; Performance targets; Solar heat gain AB With building heating and cooling accounting for nearly 14% of the national energy consumption, emerging technologies that improve building envelope performance have significant potential to reduce building energy consumption. Actual savings from these technologies will depend heavily upon their performance in diverse climate and operational conditions. In many cases, early-stage research can benefit from detailed investigation in order to develop performance thresholds and identify target markets. One example, a dynamic, highly transparent, near-infrared switching electrochromic (NEC) window glazing, is the focus of this investigation. Like conventional electrochromics, the NEC glazing can dynamically tune its optical properties with a small applied voltage. Consequently, the glazing can block or transmit solar heat to reduce cooling or heating loads, respectively. Unlike conventional electrochromics, NEC glazings remain transparent to visible light, causing no adverse effect to daylighting or building aesthetics. This study utilizes the software COMFEN to simulate a broad range of NEC performance levels, for commercial and residential buildings in 16 climate-representative reference cities. These simulations are the basis for identifying performance levels necessary to compete with existing static technologies. These results indicate that energy savings are strongly influenced by blocking-state performance. Additionally, residential applications have lower performance requirements due to their characteristic internal heat gains. Finally, the most dynamic NEC performance level is simulated in competition with high performing static alternatives. Here heating and cooling energy savings range from 5 to 11 kWh/m(2) yr for commercial and 8-15 kWh/m(2) yr for residential, in many regions on the order of 10%. (C) 2013 Elsevier Ltd. All rights reserved. C1 [DeForest, Nicholas; Shehabi, Arman; Greenblatt, Jeffery; Lee, Eleanor S.; Selkowitz, Stephen] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Masanet, Eric] Northwestern Univ, McCormick Sch Engn, Evanston, IL 60208 USA. [Garcia, Guillermo; Milliron, Delia J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP DeForest, N (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, 1 Cyclotron Rd,MS 90-1121,Bldg 90 Room 1139, Berkeley, CA 94720 USA. EM ndeforest@lbl.gov RI Masanet, Eric /I-5649-2012; Milliron, Delia/D-6002-2012; Foundry, Molecular/G-9968-2014 FU Laboratory Directed Research and Development funding at the Lawrence Berkeley National Laboratory; DOE Early Career Research Program Award; Office of Science, Office of Basic Energy Sciences, of the US Department of Energy; US Department of Energy [DE-ACO2-05CH11231] FX This research was supported by Laboratory Directed Research and Development funding at the Lawrence Berkeley National Laboratory.; D.J.M. was supported by a DOE Early Career Research Program Award and portions of this project were carried out at the Molecular Foundry, Lawrence Berkeley National Laboratory, which is supported by the Office of Science, Office of Basic Energy Sciences, of the US Department of Energy.; Lawrence Berkeley National Laboratory is operated for US Department of Energy under Contract Grant No. DE-ACO2-05CH11231. NR 21 TC 30 Z9 30 U1 2 U2 42 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-1323 EI 1873-684X J9 BUILD ENVIRON JI Build. Environ. PD MAR PY 2013 VL 61 BP 160 EP 168 DI 10.1016/j.buildenv.2012.12.004 PG 9 WC Construction & Building Technology; Engineering, Environmental; Engineering, Civil SC Construction & Building Technology; Engineering GA 101DE UT WOS:000315754600015 ER PT J AU Mahendra, S Grostern, A Alvarez-Cohen, L AF Mahendra, Shaily Grostern, Ariel Alvarez-Cohen, Lisa TI The impact of chlorinated solvent co-contaminants on the biodegradation kinetics of 1,4-dioxane SO CHEMOSPHERE LA English DT Article DE 1,4-Dioxane; 1,1,1-Trichloroethane; 1,1-Dichloroethene; Bioremediation; Competitive; Inhibition ID PSEUDOMONAS-MENDOCINA KR1; MIXED CULTURE; AEROBIC COMETABOLISM; DEGRADATION; 1,1,1-TRICHLOROETHANE; STRAIN; 1,1-DICHLOROETHANE; TRICHLOROETHYLENE; MONOOXYGENASE; OXIDATION AB 1,4-Dioxane (dioxane), a probable human carcinogen, is used as a solvent stabilizer for 1,1,1-trichloroethane (TCA) and other chlorinated solvents. Consequently, TCA and its abiotic breakdown product 1,1-dichloroethene (DCE) are common co-contaminants of dioxane in groundwater. The aerobic degradation of dioxane by microorganisms has been demonstrated in laboratory studies, but the potential effects of environmentally relevant chlorinated solvent co-contaminants on dioxane biodegradation have not yet been investigated. This work evaluated the effects of TCA and DCE on the transformation of dioxane by dioxane-metabolizing strain Pseudonocardia dioxanivorans CB1190, dioxane co-metabolizing strain Pseudonomas mendocina KR1, as well as Escherichia coli expressing the toluene monooxygenase of strain KR1. In all experiments, both TCA and DCE inhibited the degradation of dioxane at the tested concentrations. The inhibition was not competitive and was reversible for strain CB1190, which did not transform the chlorinated solvents. For both strain KR1 and toluene monooxygenase-expressing E. coli, inhibition of dioxane degradation by chlorinated solvents was competitive and irreversible, and the chlorinated solvents were degraded concurrently with dioxane. These data suggest that the strategies for biostimulation or bioaugmentation of dioxane will need to consider the presence of chlorinated solvents during site remediation. (c) 2012 Elsevier Ltd. All rights reserved. C1 [Mahendra, Shaily] Univ Calif Los Angeles, Dept Civil & Environm Engn, Los Angeles, CA 90095 USA. [Grostern, Ariel; Alvarez-Cohen, Lisa] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. [Alvarez-Cohen, Lisa] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Mahendra, S (reprint author), Univ Calif Los Angeles, Dept Civil & Environm Engn, 5732 Boetler Hall, Los Angeles, CA 90095 USA. EM mahendra@seas.ucla.edu; ariel.grostern@berkeley.edu; alvarez@ce.berkeley.edu RI Mahendra, Shaily/F-2759-2012; OI Grostern, Ariel/0000-0002-9792-8977 FU Strategic Environmental Research and Development Program [ER-1417] FX We thank Drs. Jerome Kukor (Rutgers University), Rebecca Parales (UC Davis), and Thomas Wood (Penn State University) for providing bacterial strains. This research was supported by Strategic Environmental Research and Development Program grant ER-1417. NR 31 TC 19 Z9 21 U1 5 U2 103 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0045-6535 J9 CHEMOSPHERE JI Chemosphere PD MAR PY 2013 VL 91 IS 1 BP 88 EP 92 DI 10.1016/j.chemosphere.2012.10.104 PG 5 WC Environmental Sciences SC Environmental Sciences & Ecology GA 099IW UT WOS:000315615700014 PM 23237300 ER PT J AU Robinson, BA Chu, SP AF Robinson, Bruce A. Chu, Shaoping TI A residence-time-based transport approach for the groundwater pathway in performance assessment models SO COMPUTERS & GEOSCIENCES LA English DT Article DE Residence time distribution; Mixing model; Performance assessment; Groundwater pathway ID REACTIVE TRANSPORT; YUCCA MOUNTAIN; RADIONUCLIDE TRANSPORT; PREFERENTIAL FLOW; TRACER TESTS; DISTRIBUTIONS; MIGRATION; SYSTEMS; NEVADA; MEDIA AB This paper presents the theoretical development and numerical implementation of a new modeling approach for representing the groundwater pathway in risk assessment or performance assessment model of a contaminant transport system. The model developed in the present study, called the Residence Time Distribution (RTD) Mixing Model (RTDMM), allows for an arbitrary distribution of fluid travel times to be represented, to capture the effects on the breakthrough curve of flow processes such as channelized flow and fast pathways and complex three-dimensional dispersion. Mathematical methods for constructing the model for a given RTD are derived directly from the theory of residence time distributions in flowing systems. A simple mixing model is presented, along with the basic equations required to enable an arbitrary RTD to be reproduced using the model. The practical advantages of the RTDMM include easy incorporation into a multi-realization probabilistic simulation; computational burden no more onerous than a one-dimensional model with the same number of grid cells; and straightforward implementation into available flow and transport modeling codes, enabling one to then utilize advanced transport features of that code. For example, in this study we incorporated diffusion into the stagnant fluid in the rock matrix away from the flowing fractures, using a generalized dual porosity model formulation. A suite of example calculations presented herein showed the utility of the RTDMM for the case of a radioactive decay chain, dual porosity transport and sorption. Published by Elsevier Ltd. C1 [Robinson, Bruce A.; Chu, Shaoping] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Robinson, BA (reprint author), Los Alamos Natl Lab, Mail Stop A127, Los Alamos, NM 87545 USA. EM robinson@lanl.gov FU Department of Energy, Office of Nuclear Energy Advanced Fuel Cycle Initiative FX Funding for portions of this work was provided by the Department of Energy, Office of Nuclear Energy Advanced Fuel Cycle Initiative. The authors thank the anonymous reviewers of our manuscript for their constructive and thorough reviews, which enabled us to strengthen the paper considerably. NR 25 TC 0 Z9 0 U1 1 U2 20 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0098-3004 EI 1873-7803 J9 COMPUT GEOSCI-UK JI Comput. Geosci. PD MAR PY 2013 VL 52 BP 155 EP 163 DI 10.1016/j.cageo.2012.09.001 PG 9 WC Computer Science, Interdisciplinary Applications; Geosciences, Multidisciplinary SC Computer Science; Geology GA 098OK UT WOS:000315558400017 ER PT J AU Mousavian, S Valenzuela, J Wang, JH AF Mousavian, Seyedamirabbas Valenzuela, Jorge Wang, Jianhui TI Real-time data reassurance in electrical power systems based on artificial neural networks SO ELECTRIC POWER SYSTEMS RESEARCH LA English DT Article DE Power system security; Artificial neural networks; Cyber security; Network observability ID STATE ESTIMATION AB Power system security is vulnerable to cyber attacks that may cause significant damages to the power grid and result in huge financial losses. In this paper, we show the risks associated with cyber attacks and propose an artificial neural network-based protection approach. The proposed algorithm can monitor the output of power flow calculations and detect data anomalies in real-time. The network observability rules are formulated as a mixed integer linear program (MILP) problem. The results of the MILP problem are used to decrease the amount of data input required by the algorithm while the system stays observable. We run our experiments on the IEEE 24-bus reliability test system. The experimental results show that the developed algorithm is a promising enhancement to ensure data integrity in control centers. (c) 2012 Elsevier B.V. All rights reserved. C1 [Mousavian, Seyedamirabbas; Valenzuela, Jorge] Auburn Univ, Dept Ind & Syst Engn, Auburn, AL 36849 USA. [Wang, Jianhui] Argonne Natl Lab, Argonne, IL 60439 USA. RP Valenzuela, J (reprint author), Auburn Univ, Dept Ind & Syst Engn, Auburn, AL 36849 USA. EM amir@auburn.edu; jvalenz@eng.auburn.edu; jianhui.wang@anl.gov FU UChicago Argonne, LLC; Argonne, a U.S. Department of Energy Office of Science laboratory [AC02-06CH11357] FX This work was supported by UChicago Argonne, LLC, Operator of Argonne National Laboratory (Argonne). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. NR 21 TC 8 Z9 9 U1 1 U2 8 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7796 J9 ELECTR POW SYST RES JI Electr. Power Syst. Res. PD MAR PY 2013 VL 96 BP 285 EP 295 DI 10.1016/j.epsr.2012.11.015 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA 099HM UT WOS:000315612100033 ER PT J AU Ogumi, Z Matsuoka, H Garzon, F Kim, H Wan, LJ Tamao, K Nakamura, M AF Ogumi, Zempachi Matsuoka, Hideaki Garzon, Fernando Kim, Hasuck Wan, Li-Jun Tamao, Kohei Nakamura, Michiharu TI Electrochemistry 80th Anniversary Special Issue SO ELECTROCHEMISTRY LA Japanese DT Article C1 [Garzon, Fernando] Los Alamos Natl Lab, Electrochem Soc, Los Alamos, NM 87545 USA. [Wan, Li-Jun] Chinese Acad Sci, Inst Chem, Beijing 100864, Peoples R China. NR 0 TC 0 Z9 0 U1 0 U2 7 PU ELECTROCHEMICAL SOC JAPAN PI TOKYO PA ARUSUICHIGAYA202, 4-8-30, KUDANMINAMI, CHIYODA-KU, TOKYO, 102-0074, JAPAN SN 1344-3542 J9 ELECTROCHEMISTRY JI Electrochemistry PD MAR PY 2013 VL 81 IS 3 SI SI BP 140 EP 197 PG 58 WC Electrochemistry SC Electrochemistry GA 105SX UT WOS:000316093900002 ER PT J AU Hathaway, J Walsh, S Sego, L Pulsipher, B AF Hathaway, John Walsh, Stephen Sego, Landon Pulsipher, Brent TI Cross-combined composite sampling designs for identification of elevated regions SO ENVIRONMENTAL AND ECOLOGICAL STATISTICS LA English DT Article DE Composite; Discrete; Extreme value; Hot-spot; Incremental; MIS; Multi-increment AB Analyzing soils for contaminants can be costly. Generally, discrete samples are gathered from within a study area, analyzed by a laboratory and the results are used in a site-specific statistical analysis. Because of the heterogeneities that exist in soil samples within study areas, a large amount of variability and skewness may be present in the sample population. This necessitates collecting a large number of samples to obtain reliable inference on the mean contaminant concentration and to understand the spatial patterns for future remediation. Composite, or Incremental, sampling is a commonly applied method for gathering multiple discrete samples and physically combining them, such that each combination of discrete samples requires a single laboratory analysis, which reduces cost and can improve the estimates of the mean concentration. While incremental sampling can reduce cost and improve mean estimates, current implementations do not readily facilitate the characterization of spatial patterns or the detection of elevated constituent regions within study areas. The methods we present in this work provide efficient estimation and inference for the mean contaminant concentration over the entire spatial area and enable the identification of high contaminant regions within the area of interest. We develop sample design methodologies that explicitly define the characteristics of these designs (such as sample grid layout) and quantify the number of incremental samples that must be obtained under a design criteria to control false positive and false negative (Type I and II) decision errors. We present the sample design theory and specifications as well as results on simulated and real data. C1 [Hathaway, John; Walsh, Stephen; Sego, Landon; Pulsipher, Brent] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Hathaway, J (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM john.hathaway@pnl.gov OI Hathaway, John/0000-0002-1574-0832; Walsh, Stephen/0000-0002-0505-648X FU Department of Energy Office of Health, Safety, and Security FX We would like to thank the Department of Energy Office of Health, Safety, and Security for funding this work. We also acknowledge the Visual Sample Plan (VSP) software team for their support during the development of this paper and the recent beta implementation of the RCCS design tools into VSP (vsp.pnnl.gov). NR 20 TC 0 Z9 0 U1 2 U2 10 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1352-8505 J9 ENVIRON ECOL STAT JI Environ. Ecol. Stat. PD MAR PY 2013 VL 20 IS 1 BP 69 EP 90 DI 10.1007/s10651-012-0208-1 PG 22 WC Environmental Sciences; Mathematics, Interdisciplinary Applications; Statistics & Probability SC Environmental Sciences & Ecology; Mathematics GA 104RX UT WOS:000316013600005 ER PT J AU Berg, W Sapiano, MRP Horsman, J Kummerow, C AF Berg, Wesley Sapiano, Mathew R. P. Horsman, Jennifer Kummerow, Christian TI Improved Geolocation and Earth Incidence Angle Information for a Fundamental Climate Data Record of the SSM/I Sensors SO IEEE TRANSACTIONS ON GEOSCIENCE AND REMOTE SENSING LA English DT Article DE Calibration; geolocation; microwave radiometry; satellites ID MICROWAVE IMAGER SSM/I; INTERSENSOR CALIBRATION; ALGORITHM AB The long-term data record of microwave imager data from the series of six Special Sensor Microwave/Imagers (SSM/Is) on board the Defense Meteorological Satellite Program (DMSP) spacecraft has been used to produce global multidecadal time series of a number of geophysical parameters, including precipitation, total precipitable water, ocean surface wind speed, and sea ice extent. As part of an effort to produce an intercalibrated fundamental climate data record (CDR) of the brightness temperature (Tb) data from the SSM/I, an examination of geolocation errors and the subsequent impact on the view angle [or the Earth incidence angle (EIA)] is performed. Using a combination of techniques, estimates of changes in the sensor/spacecraft attitude, including deviations in roll, pitch, and yaw, have been computed for the life of each of the SSM/I sensors. Applying these corrections results in an improved pixel geolocation, but more importantly, it provides accurate estimates of the EIA across the scan and throughout each orbit. An analysis of uncertainties in the calculation of EIA shows mean errors within 0.1 degrees, which translates to errors in the calibration of less than 0.2 K for all channels. The availability of these precise estimates of EIA is extremely important for producing CDRs since the mean EIA decreases over time due to the decay in the DMSP orbits, which will lead to an artificial climate trend if not properly accounted for by the geophysical retrieval algorithms. C1 [Berg, Wesley; Kummerow, Christian] Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA. [Sapiano, Mathew R. P.] Univ Maryland, Earth Syst Sci Interdisciplinary Ctr, College Pk, MD 20742 USA. [Horsman, Jennifer] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Visualizat Grp, Berkeley, CA 94720 USA. RP Berg, W (reprint author), Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA. EM berg@atmos.colostate.edu FU National Oceanic and Atmospheric Administration [NA09OAR43208939] FX This work was supported by the National Oceanic and Atmospheric Administration under Grant NA09OAR4320893#9. NR 17 TC 16 Z9 17 U1 0 U2 15 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0196-2892 J9 IEEE T GEOSCI REMOTE JI IEEE Trans. Geosci. Remote Sensing PD MAR PY 2013 VL 51 IS 3 SI SI BP 1504 EP 1513 DI 10.1109/TGRS.2012.2199761 PN 1 PG 10 WC Geochemistry & Geophysics; Engineering, Electrical & Electronic; Remote Sensing; Imaging Science & Photographic Technology SC Geochemistry & Geophysics; Engineering; Remote Sensing; Imaging Science & Photographic Technology GA 100TI UT WOS:000315725900039 ER PT J AU Su, JC Young, KA Ma, K Srivatsa, S Morehouse, JB Liang, SY AF Su, Jiann-Cherng Young, Keith A. Ma, Kong Srivatsa, Shesh Morehouse, John B. Liang, Steven Y. TI Modeling of residual stresses in milling SO INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY LA English DT Article DE Milling forces; Workpiece temperature; Contact stresses; Shear stresses; Hybrid algorithm; Stress relaxation ID TEMPERATURE RISE DISTRIBUTION; METAL-CUTTING PROCESS; CHIP FLOW DIRECTION; HEAT-SOURCE; FORCES; CONTACT; SURFACE; STEEL AB A model to predict residual stresses produced from milling is presented. It uses process conditions as inputs and predicts surface and subsurface residual stress profiles due to milling. The model formulation incorporates cutting force and cutting temperature predictions and utilizes those parameters to define the thermomechanical loading experienced by the workpiece. Model predictions are compared with published experimental data for both cutting forces and residual stress profiles. The results show that the model performs well in predicting residual stress trends for various milling conditions. Residual stress magnitudes as well as profiles are well predicted with the modeling approach. C1 [Su, Jiann-Cherng] Sandia Natl Labs, Albuquerque, NM USA. [Young, Keith A.] Boeing Co, Seattle, WA USA. [Ma, Kong] Rolls Royce Corp, Indianapolis, IN USA. [Srivatsa, Shesh] Gen Elect Aircraft Engines, Atlanta, GA USA. [Morehouse, John B.; Liang, Steven Y.] Georgia Inst Technol, Atlanta, GA 30332 USA. RP Liang, SY (reprint author), Georgia Inst Technol, Atlanta, GA 30332 USA. EM steven.liang@me.gatech.edu FU MAI Machining Distortion program FX The authors would like to thank the MAI Machining Distortion program for financial support and experimental data. Thanks to Keith Young at Boeing for providing the milling experimental data, Kong Ma at Rolls Royce, and Shesh Shrivatsa at GE for discussions and feedback. Their inputs were greatly appreciated. NR 29 TC 15 Z9 16 U1 3 U2 25 PU SPRINGER LONDON LTD PI LONDON PA 236 GRAYS INN RD, 6TH FLOOR, LONDON WC1X 8HL, ENGLAND SN 0268-3768 J9 INT J ADV MANUF TECH JI Int. J. Adv. Manuf. Technol. PD MAR PY 2013 VL 65 IS 5-8 BP 717 EP 733 DI 10.1007/s00170-012-4211-3 PG 17 WC Automation & Control Systems; Engineering, Manufacturing SC Automation & Control Systems; Engineering GA 098SN UT WOS:000315569200012 ER PT J AU Hanna, E Jones, JM Cappelen, J Mernild, SH Wood, L Steffen, K Huybrechts, P AF Hanna, Edward Jones, Julie M. Cappelen, John Mernild, Sebastian H. Wood, Len Steffen, Konrad Huybrechts, Philippe TI The influence of North Atlantic atmospheric and oceanic forcing effects on 1900-2010 Greenland summer climate and ice melt/runoff SO INTERNATIONAL JOURNAL OF CLIMATOLOGY LA English DT Article DE Atlantic multidecadal oscillation; climate; global warming; Greenland; Greenland Blocking Index; North Atlantic Oscillation ID SEA-SURFACE TEMPERATURE; MASS-BALANCE; MIDTROPOSPHERIC CIRCULATION; PRESSURE VARIABILITY; SOUTHEAST GREENLAND; VOLCANIC-ERUPTIONS; REANALYSIS PROJECT; AIR-TEMPERATURE; MELT EXTENT; SHEET AB Correlation analysis of Greenland coastal weather station temperatures against the North Atlantic Oscillation (NAO) and the Atlantic Multidecadal Oscillation (AMO) indices for the summer season (when Ice Sheet melt and runoff occur) reveals significant temporal variations over the last 100 years, with periods of strongest correlations in the early twentieth century and during recent decades. During the mid-twentieth century, temperature changes at the stations are not significantly correlated with these circulation indices. Greenland coastal summer temperatures and Greenland Ice Sheet (GrIS) runoff since the 1970s are more strongly correlated with the Greenland Blocking Index (GBI) than with the NAO Index (NAOI), making the GBI a potentially useful predictor of ice-sheet mass balance changes. Our results show that the changing strength of NAOItemperature relationships found in boreal winter also extends to summer over Greenland. Greenland temperatures and GrIS runoff over the last 3040 years are significantly correlated with AMO variations, although they are more strongly correlated with GBI changes. GrIS melt extent is less significantly correlated with atmospheric and oceanic index changes than runoff, which we attribute to the latter being a more quantitative index of Ice Sheet response to climate change. Moreover, the four recent warm summers of 20072010 are characterised by unprecedented high pressure (since at least 1948the start of the NCEP/NCAR reanalysis record) in the tropospheric column. Our results suggest complex and changing atmospheric forcing conditions that are not well captured using the NAO alone, and support theories of an oceanic influence on the recent increases in Greenland temperatures and GrIS runoff. Copyright (c) 2012 Royal Meteorological Society C1 [Hanna, Edward; Jones, Julie M.] Univ Sheffield, Dept Geog, Sheffield S10 2TN, S Yorkshire, England. [Cappelen, John] Danish Meteorol Inst, Copenhagen, Denmark. [Mernild, Sebastian H.] Los Alamos Natl Lab, Climate Ocean & Sea Ice Modelling Grp, Los Alamos, NM USA. [Wood, Len] Univ Plymouth, Sch Earth Ocean & Environm Sci, Plymouth PL4 8AA, Devon, England. [Steffen, Konrad] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA. [Huybrechts, Philippe] Vrije Univ Brussel, Brussels, Belgium. [Huybrechts, Philippe] Vrije Univ Brussel, Dept Geografie, Brussels, Belgium. RP Hanna, E (reprint author), Univ Sheffield, Dept Geog, Winter St, Sheffield S10 2TN, S Yorkshire, England. EM ehanna@sheffield.ac.uk RI Steffen, Konrad/C-6027-2013; Hanna, Edward/H-2219-2016; OI Steffen, Konrad/0000-0001-8658-1026; Hanna, Edward/0000-0002-8683-182X; Jones, Julie/0000-0003-2892-8647 NR 76 TC 46 Z9 47 U1 4 U2 86 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0899-8418 EI 1097-0088 J9 INT J CLIMATOL JI Int. J. Climatol. PD MAR PY 2013 VL 33 IS 4 BP 862 EP 880 DI 10.1002/joc.3475 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 104EE UT WOS:000315972400007 ER PT J AU Weng, L Zhang, JX Kalnaus, S Feng, ML Jiang, YY AF Weng, Lin Zhang, Jixi Kalnaus, Sergiy Feng, Miaoling Jiang, Yanyao TI Corrosion fatigue crack growth of AISI 4340 steel SO INTERNATIONAL JOURNAL OF FATIGUE LA English DT Article; Proceedings Paper CT 19th European Conference on Fracture (ECF19) CY AUG 26-31, 2012 CL Kazan, RUSSIA SP Russian Acad Sci, Kazan Sci Ctr DE Corrosion fatigue; AISI 4340 steel; Loading frequency; Stress ratio; Environmental effect ID HIGH-STRENGTH STEELS; AQUEOUS ENVIRONMENTS; PROPAGATION; BEHAVIOR; VARIABLES; ALLOY; MODEL; LOAD AB Corrosion fatigue crack growth (CFCG) experiments of AISI 4340 high strength steel were conducted using pre-cracked compact tension specimens in dry air, distilled water, and 3.5% NaCl aqueous solution at different R-ratios (where R is the ratio of the minimum load over the maximum load in a loading cycle) and different loading frequencies. The material displays typical Type B CFCG behavior: significant environmental effect when the maximum stress intensity factor is above K-ISCC (the threshold stress intensity for stress corrosion cracking) and minimal environmental effect when the applied load is below the threshold value or above a large stress intensity factor. A new engineering model was developed to consider the interaction and competition between fatigue and environmental contributions. The R-ratio effect was considered using the Walker's equation. The baseline data required for the model is the data from stress corrosion in a given environment and the data from crack growth of the material in thy air or inert environment. The new model was found to correlate very well the CFCG experiments of AISI 4340 steel. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Weng, Lin; Feng, Miaoling] Shanghai Jiao Tong Univ, Dept Engn Mech, Shanghai 200240, Peoples R China. [Zhang, Jixi; Jiang, Yanyao] Univ Nevada, Dept Mech Engn, Reno, NV 89557 USA. [Kalnaus, Sergiy] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Jiang, YY (reprint author), Univ Nevada, Dept Mech Engn, Reno, NV 89557 USA. EM yjiang@unr.edu RI Jiang, Yanyao/H-1816-2012; OI Jiang, Yanyao/0000-0002-1977-4669; Kalnaus, Sergiy/0000-0002-7465-3034 FU Office of Naval Research [N00014-08-1-0646]; National Natural Science Foundation of China (NSFC) [10772115, 10932007] FX Yanyao Jiang acknowledges the financial support provided by the Office of Naval Research (N00014-08-1-0646). Miaolin Feng acknowledges the financial support provided by the National Natural Science Foundation of China (NSFC) (10772115, 10932007). NR 44 TC 7 Z9 10 U1 3 U2 39 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-1123 EI 1879-3452 J9 INT J FATIGUE JI Int. J. Fatigue PD MAR PY 2013 VL 48 BP 156 EP 164 DI 10.1016/j.ijfatigue.2012.10.015 PG 9 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA 099JO UT WOS:000315617500017 ER PT J AU Laskin, J Laskin, A Nizkorodov, SA AF Laskin, Julia Laskin, Alexander Nizkorodov, Sergey A. TI New mass spectrometry techniques for studying physical chemistry of atmospheric heterogeneous processes SO INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY LA English DT Review DE mass spectrometry; ambient particles; ambient droplets; reaction kinetics and mechanisms; depth profiling ID DESORPTION ELECTROSPRAY-IONIZATION; SECONDARY ORGANIC AEROSOL; INDUCED DROPLET IONIZATION; VACUUM-ULTRAVIOLET PHOTOIONIZATION; SULFUR ISOTOPE FRACTIONATION; SODIUM-CHLORIDE PARTICLES; SOLVENT-FREE ANALYSIS; HIGHLY-CHARGED IONS; LASER-ABLATION; TOF-SIMS AB Ambient particles and droplets have a significant effect on climate, visibility and human health. Once formed, they undergo continuous transformations through condensation and evaporation of water, uptake of low-volatility organic molecules and photochemical reactions involving various gaseous and condensed-phase species in the atmosphere. These transformations determine the physical and chemical properties of airborne particles, such as their ability to absorb and scatter solar radiation and nucleate cloud droplets. The complexity, heterogeneity and size of ambient particles make it challenging to understand the kinetics and mechanisms of their formation and chemical transformations. Mass spectrometry (MS) is a powerful analytical technique that enables detailed chemical characterisation of both small and large molecules in complex matrices. This capability makes MS a promising tool for studying chemical transformations of particles and droplets in the atmosphere. This review is focused on new and emerging experimental MS-based approaches for understanding the kinetics and mechanisms of such transformations. Some of the techniques discussed herein are best suited for ambient samples, while the others work best in laboratory applications. However, in combination, they provide a comprehensive arsenal of methods for characterisation of particles and droplets. In addition, we emphasise the role of fundamental physical chemistry studies in the development of new methods for chemical analysis of ambient particles and droplets. C1 [Laskin, Julia] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA. [Laskin, Alexander] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Nizkorodov, Sergey A.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. RP Laskin, J (reprint author), Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA. EM julia.laskin@pnnl.gov RI Laskin, Julia/H-9974-2012; Laskin, Alexander/I-2574-2012; Nizkorodov, Sergey/I-4120-2014 OI Laskin, Julia/0000-0002-4533-9644; Laskin, Alexander/0000-0002-7836-8417; Nizkorodov, Sergey/0000-0003-0891-0052 FU National Science Foundation [AGS-1227579, CHE-0909227]; Pacific Northwest National Laboratory's (PNNL) Laboratory Directed Research and Development programme; DOE-BER; DOE [DE-AC05-76RL01830]; Battelle Memorial Institute with the US Department of Energy [DE-ACOS-76RL01830] FX The authors acknowledge previous and ongoing support for their research projects described in this review: US Department of Energy's (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences (JL); DOE's Office of Biological and Environmental Research (BER) Atmospheric System Research programme and the W. R. Wiley Environmental Molecular Sciences Laboratory's (EMSL) intramural research and development programme (AL); and the National Science Foundation grants AGS-1227579 and CHE-0909227 (SAN). Additionally, JL and AL acknowledge a multi-program Chemical Imaging Initiative funded through Pacific Northwest National Laboratory's (PNNL) Laboratory Directed Research and Development programme that allowed compilation of this review. EMSL is a national scientific user facility sponsored by DOE-BER and located at PNNL. PNNL is operated by Battelle for the DOE under Contract No. DE-AC05-76RL01830.; (C) 2013 Manuscript Authored by Battelle Memorial Institute Under Contract Number DE-ACOS-76RL01830 with the US Department of Energy. The US Government retains and the publisher, by accepting this article for publication, acknowledges that the US Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so for US Government purposes. NR 217 TC 22 Z9 22 U1 11 U2 241 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0144-235X EI 1366-591X J9 INT REV PHYS CHEM JI Int. Rev. Phys. Chem. PD MAR 1 PY 2013 VL 32 IS 1 BP 128 EP 170 DI 10.1080/0144235X.2012.752904 PG 43 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 100GJ UT WOS:000315685200004 ER PT J AU Liu, XY AF Liu, Xiang-Yang TI Interphase Defects, Structures, and Phase Stability SO JOM LA English DT Editorial Material C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Liu, XY (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM xyliu@lanl.gov NR 0 TC 0 Z9 0 U1 0 U2 5 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 358 EP 359 DI 10.1007/s11837-012-0539-2 PG 2 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100007 ER PT J AU Bai, XM Uberuaga, BP AF Bai, Xian-Ming Uberuaga, Blas P. TI The Influence of Grain Boundaries on Radiation-Induced Point Defect Production in Materials: A Review of Atomistic Studies SO JOM LA English DT Article ID BCC IRON; DISPLACEMENT CASCADES; MOLECULAR-DYNAMICS; DAMAGE; AMORPHIZATION; TOLERANCE; COPPER; SIMULATIONS; COMPOSITES; COLLISIONS AB Radiation-induced defects cause severe degradation of materials properties during irradiation that can ultimately cause the material to fail. Consequences of these defects include swelling, embrittlement, and undesirable phase transformations. Nanocrystalline materials, which contain a high density of grain boundaries, have demonstrated enhanced radiation tolerance compared to large grain counterparts under certain conditions. This is because, as has long been recognized, grain boundaries can serve as defect sinks for absorbing and annihilating radiation-induced defects. Increasingly, researchers have examined how grain boundaries influence the direct production of defects during collision cascade, the origin of the radiation-induced defects. In this review article, we analyze the computational studies in this area that have been performed during the past two decades. These studies examine defect production near grain boundaries in metallic, ionic, and covalent systems. It is found that, in most systems, grain boundaries absorb more interstitials than vacancies during the defect production stage. While this is generically true of most boundaries, the detailed interaction between defects and grain boundaries does depend on boundary atomic structure, the stress state near the boundary, cascade-boundary separation, and materials properties. Furthermore, the defect distribution near boundaries is qualitatively different from that in single crystals, with the former often exhibiting larger vacancy clusters and smaller interstitial clusters than the latter. Finally, grain boundaries that are damaged after cascades have occurred exhibit different interaction behavior with defects than their pristine counterparts. Together, these atomistic simulation results provide useful insight for both developing higher-level modeling of defect evolution at long time-scales and how interfaces influence radiation damage evolution. C1 [Bai, Xian-Ming] Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA. [Uberuaga, Blas P.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Bai, XM (reprint author), Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA. EM blas@lanl.gov RI Bai, Xianming/E-2376-2017 OI Bai, Xianming/0000-0002-4609-6576 FU Center for Materials Science of Nuclear Fuel (CMSNF) at Idaho National Laboratory [FWP 1356]; Center for Materials at Irradiation and Mechanical Extremes (CMIME) at Los Alamos National Laboratory [2008LANL1026]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]; U.S. Department of Energy [DE-AC07-05ID14517] FX X.M.B. thanks the Center for Materials Science of Nuclear Fuel (CMSNF) at Idaho National Laboratory (award # FWP 1356) and B. P. U. thanks the Center for Materials at Irradiation and Mechanical Extremes (CMIME) at Los Alamos National Laboratory (award # 2008LANL1026) for financial support. Both centers are part of the Energy Frontier Research Center (EFRC) program funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. 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. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes. NR 47 TC 17 Z9 18 U1 7 U2 84 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 360 EP 373 DI 10.1007/s11837-012-0544-5 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100008 ER PT J AU Kolluri, K Demkowicz, MJ Hoagland, RG Liu, XY AF Kolluri, Kedarnath Demkowicz, Michael J. Hoagland, Richard G. Liu, Xiang-Yang TI Behavior of Vacancies and Interstitials at Semicoherent Interfaces SO JOM LA English DT Article ID MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; MECHANICAL-PROPERTIES; MOLECULAR-DYNAMICS; INFREQUENT EVENTS; SADDLE-POINTS; MULTILAYERS; IRRADIATION; COMPOSITES; CLUSTERS AB Using atomistic simulations on a model semicoherent interface, we show that the formation, migration, and clustering of vacancies and interstitials at semicoherent interfaces depend on the structure of the misfit dislocation network of the interface. Interfacial point defects trap at misfit dislocation intersections and migrate from one intersection to another along misfit dislocations by a multistage process. Interfacial point defect clusters are thermodynamically less stable than individual defects and the largest cluster size depends on the spacing between misfit dislocation intersections. Our results show that the behavior of interfacial point defects is intimately connected to interface structure. C1 [Kolluri, Kedarnath; Demkowicz, Michael J.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Kolluri, Kedarnath; Hoagland, Richard G.; Liu, Xiang-Yang] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Kolluri, K (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. EM kedar.kolluri@gmail.com RI kolluri, kedarnath/B-2678-2012 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences through the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center [2008LANL1026]; Los Alamos National Lab Directed Research and Development Program; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX M.J.D. and K. K. acknowledge funding by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. 2008LANL1026 through the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center. K. K. also acknowledges the support by Los Alamos National Lab Directed Research and Development Program. R. G. H. and X.Y.L acknowledge funding by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. 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. NR 33 TC 8 Z9 8 U1 1 U2 46 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 374 EP 381 DI 10.1007/s11837-012-0540-9 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100009 ER PT J AU Vo, NQ Zhou, J Ashkenazy, Y Schwen, D Averback, RS Bellon, P AF Vo, Nhon Q. Zhou, Jian Ashkenazy, Yinon Schwen, Daniel Averback, Robert S. Bellon, Pascal TI Atomic Mixing in Metals Under Shear Deformation SO JOM LA English DT Article ID SEVERE PLASTIC-DEFORMATION; SUPERSATURATED SOLID-SOLUTIONS; CU; INTERFACES; STRENGTH; MULTILAYERS; COMPOSITES; SYSTEMS; AMORPHIZATION; TEMPERATURE AB The fundamental processes of shear-induced chemical mixing in heterogeneous Cu-based alloy systems have been studied by molecular dynamics computer simulations. These simulations reveal that two very disparate mechanisms operate depending on whether or not the two phases are coherent. For the coherent systems, mixing occurs as dislocations transfer across phase boundaries. The mixing in these systems is "superdiffusive,'' and for spherical precipitates, the rate of mixing increases quadratically with precipitate radius. In systems that have incoherent phases, the mixing occurs by a local shuffling of atoms at the interface, and for them, the mixing is diffusive, with the mixing rates of spherical precipitates scaling linearly with particle radius. The morphologies of the interfaces for the two situations are also different. Coherent precipitates form rough interfaces that are relatively sharp, whereas the interfaces of incoherent precipitates are smooth but diffuse. These simulations also show that for incoherent precipitates, shear-induced mixing can be very different at different crystallographic interfacial planes as well as for different strain directions. C1 [Vo, Nhon Q.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Vo, Nhon Q.; Zhou, Jian; Averback, Robert S.; Bellon, Pascal] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. [Vo, Nhon Q.; Zhou, Jian; Averback, Robert S.; Bellon, Pascal] Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. [Ashkenazy, Yinon] Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel. [Schwen, Daniel] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Vo, NQ (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. EM bellon@illinois.edu OI Schwen, Daniel/0000-0002-8958-4748 FU Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Basic Energy Sciences [2008LANL1026]; National Science Foundation [DMR 09-06703, 10-05813] FX This research was supported in part by the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. 2008LANL1026, and in part by the National Science Foundation under Grants DMR 09-06703 and 10-05813. NR 31 TC 13 Z9 13 U1 2 U2 41 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 382 EP 389 DI 10.1007/s11837-012-0542-7 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100010 ER PT J AU Medlin, DL Snyder, GJ AF Medlin, D. L. Snyder, G. J. TI Atomic-Scale Interfacial Structure in Rock Salt and Tetradymite Chalcogenide Thermoelectric Materials SO JOM LA English DT Article ID PHASE-CHANGE MATERIALS; MIXED-LAYER COMPOUNDS; X-RAY-DIFFRACTION; BISMUTH-TELLURIDE; CRYSTAL-STRUCTURE; LEAD-TELLURIDE; NANOSTRUCTURED THERMOELECTRICS; ELECTRON-MICROSCOPY; PHONON-SCATTERING; STRAIN RELAXATION AB Interfaces play important roles in the performance of nanostructured thermoelectric materials. However, our understanding of the atomic-scale structure of these interfaces is only beginning to emerge. In this overview article, we highlight and review several examples illustrating aspects of interfacial structure in the rock salt and tetradymite classes of chalcogenide materials. The chalcogenide compounds encompass some of the most successful and well-understood thermoelectric materials employed in actual application and are also relevant more broadly in diverse fields including phase-change memory materials, infrared radiation detection, and topological insulators. The examples we consider here focus in three areas: the influence of weak interlayer bonding on grain boundary structure in Bi2Te3, crystallographic alignment and interfacial coherency in rock salt and related cubic chalcogenides, and the structure of interfaces at tetradymite precipitates in a rock salt chalcogenide matrix. The complex interfaces in these systems can be understood and generalized by considering the similarities between the rock salt, tetradymite, and related structures and by analyzing of the relevant interfacial defects. C1 [Medlin, D. L.] Sandia Natl Labs, Livermore, CA 94551 USA. [Snyder, G. J.] CALTECH, Pasadena, CA 91125 USA. RP Medlin, DL (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM dlmedli@sandia.gov RI Snyder, G. Jeffrey/E-4453-2011; Snyder, G/I-2263-2015 OI Snyder, G. Jeffrey/0000-0003-1414-8682; FU AFOSR-MURI program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Sandia's Laboratory-Directed Research and Development Program FX The authors are grateful for many helpful and illuminating discussions with our colleagues concerning interfaces and phase stability in the chalcogenides. Particular acknowledgements go to J. Lensch-Falk, P. Sharma, J. Sugar, C. Spataru, and N. Yang at Sandia and to N. Heinz and T. Ikeda at Caltech. G. J. S. thanks the AFOSR-MURI program for funding. 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. Support was provided in part by Sandia's Laboratory-Directed Research and Development Program. NR 104 TC 10 Z9 10 U1 5 U2 82 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 390 EP 400 DI 10.1007/s11837-012-0530-y PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100011 ER PT J AU Ding, X Lookman, T Salje, EKH Saxena, A AF Ding, X. Lookman, T. Salje, E. K. H. Saxena, A. TI Twinning in Strained Ferroelastics: Microstructure and Statistics SO JOM LA English DT Article ID MARTENSITIC TRANSFORMATIONS; COMPUTER-SIMULATION; SHEAR DEFORMATION; PHASE-TRANSITIONS; DISTRIBUTIONS; FLUCTUATIONS; PLASTICITY; BOUNDARIES; AVALANCHES; TEXTURE AB The generation of functional interfaces such as superconducting and ferroelectric twin boundaries requires new ways to nucleate as many interfaces as possible in bulk materials and thin films. Materials with high densities of twin boundaries are often ferroelastics and martensites. In this review, we show that the nucleation and propagation of twin boundaries depend sensitively on temperature and system size. Sudden changes of the domain pattern manifest themselves as avalanches or "jerks'' in the potential energy of the sample. At high temperatures, the change of the twin pattern is thermally activated; the probability P to find sudden energy changes of jerks E follows the Vogel-Fulcher statistics P(E) similar to exp (E/(T - T-VF)), whereas the athermal regime at low temperatures corresponds to power-law statistics P(E) similar to E-epsilon. We find that the complexity of the pattern is well characterized by the number of junctions between twin boundaries. Materials with soft bulk moduli have much higher junction densities than those with hard bulk moduli. Soft materials also show an increase in the junction density with diminishing sample size. The change of the complexity and the number density of twin boundaries represents an important step forward in the development of "domain boundary engineering,'' where the functionality of the materials is directly linked to the domain pattern. C1 [Ding, X.] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. [Ding, X.; Lookman, T.; Saxena, A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Salje, E. K. H.] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England. RP Ding, X (reprint author), Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. EM dingxd@mail.xjtu.edu.cn RI Ding, Xiangdong/K-4971-2013; Salje, Ekhard/M-2931-2013 OI Ding, Xiangdong/0000-0002-1220-3097; Salje, Ekhard/0000-0002-8781-6154 FU NSFC [51171140, 51231008]; 973 Program of China [2010CB631003, 2012CB619402]; 111 project [B06025]; U.S. Department of Energy at LANL [DE-AC52-06NA25396]; Leverhulme Foundation FX This work was supported in part by NSFC (51171140, 51231008), the 973 Program of China (2010CB631003, 2012CB619402), 111 project (B06025), and U.S. Department of Energy at LANL (DE-AC52-06NA25396). E. K. H. S. is grateful to the Leverhulme Foundation for support. NR 47 TC 2 Z9 2 U1 1 U2 51 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 401 EP 407 DI 10.1007/s11837-012-0529-4 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100012 ER PT J AU Wang, J AF Wang, Jian TI Influence of Modeling Interfaces on Mechanical Behavior of Polycrystalline Materials SO JOM LA English DT Editorial Material C1 Los Alamos Natl Lab, Los Alamos, NM USA. RP Wang, J (reprint author), Los Alamos Natl Lab, MST-8, Los Alamos, NM USA. EM wangj6@lanl.gov RI Wang, Jian/F-2669-2012 OI Wang, Jian/0000-0001-5130-300X NR 0 TC 0 Z9 0 U1 1 U2 9 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 408 EP 409 DI 10.1007/s11837-013-0553-z PG 2 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100013 ER PT J AU Fensin, SJ Brandl, C Cerreta, EK Gray, GT Germann, TC Valone, SM AF Fensin, S. J. Brandl, C. Cerreta, E. K. Gray, G. T. Germann, T. C. Valone, S. M. TI Nanoscale Plasticity at Grain Boundaries in Face-centered Cubic Copper Under Shock Loading SO JOM LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; FRACTURE; BEHAVIOR; METALS; MODELS; WAVES AB We investigate the responses of four representative grain boundaries in face-centered cubic Cu bicrystals to shock compression as a function of the loading direction. Two loading directions are considered, either parallel or perpendicular to the grain boundary plane, representing the extremes that a polycrystalline sample will ordinarily experience under the uniaxial strain conditions of planar shock loading. Using molecular dynamics simulations, we demonstrate that the deformation processes during shock compression of the same boundary are altered measurably by changing the loading direction. The Majority of the differences in the nanoscale deformation processes were related to the activation of varying slip systems in the same boundary under the two loading conditions. This change in deformation processes, and hence the plastic response, might eventually affect the failure stress for a grain boundary. C1 [Fensin, S. J.; Cerreta, E. K.; Gray, G. T.; Valone, S. M.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Brandl, C.; Germann, T. C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Fensin, SJ (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM saryuj@lanl.gov; cbrandl@lanl.gov RI Brandl, Christian/C-6405-2009; Brandl, Christian/D-4013-2015; OI Brandl, Christian/0000-0003-1587-4678; Brandl, Christian/0000-0003-1587-4678; Germann, Timothy/0000-0002-6813-238X FU U.S Department of Energy [DE-AC52-06NA25396]; Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [2008LANL1026]; DOD/DOE Joint Munitions Program FX Los Alamos National Laboratory is operated by LANS, LLC, for the NNSA and the U.S Department of Energy under contract DE-AC52-06NA25396. This work was supported by the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award number 2008LANL1026. The work of S.J.F. and E. K. C. was also supported by the DOD/DOE Joint Munitions Program. The authors would also like to thank Jian Wang for helpful discussions. NR 35 TC 7 Z9 8 U1 4 U2 48 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 410 EP 418 DI 10.1007/s11837-012-0546-3 PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100014 ER PT J AU Niezgoda, SR Beyerlein, IJ Kanjarla, AK Tome, CN AF Niezgoda, Stephen R. Beyerlein, Irene J. Kanjarla, Anand K. Tome, Carlos N. TI Introducing Grain Boundary Influenced Stochastic Effects into Constitutive Models SO JOM LA English DT Article ID FAST FOURIER-TRANSFORM; FINITE-ELEMENT; HCP METALS; DEFORMATION; POLYCRYSTALS; ALLOYS; MICROSTRUCTURE; NUCLEATION; MAGNESIUM; EVOLUTION AB Twinning is an important deformation mechanism in hexagonal close-packed (hcp) metals such as Mg, Zr, Ti, and Be. Twinning in hcp materials is a multiscale process that depends on microstructural and mechanical response details at the mesoscale, microscale, and atomic scales. Twinning can generally be understood as a two-step process, a nucleation step followed by propagation. The nucleation of twins is governed by both material details such as the defect configurations at potential nucleation sites within grain boundaries, as well as the highly local mechanical field near grain boundaries. These two factors, the material and mechanical, must align for a successful nucleation event. In this article, we present a stochastic constitutive law for nucleation of twins and describe its implementation into a homogenized crystal plasticity simulation. Twin nucleation relies on the dissociation of grain boundary defects under stress into the required twinning partials. This dissociation is considered to follow a Poisson process where the parameters of the Poisson distribution are related to the properties of the grain boundaries. The rate of the process is a direct function of the local stress concentration at the grain boundary. These stress concentrations are randomly sampled from a distribution calibrated to full-field crystal plasticity simulations. C1 [Niezgoda, Stephen R.; Tome, Carlos N.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Beyerlein, Irene J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Kanjarla, Anand K.] Indian Inst Technol, Dept Met & Mat Engn, Madras 600036, Tamil Nadu, India. RP Niezgoda, SR (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM niezgoda.s@gmail.com RI Tome, Carlos/D-5058-2013; Niezgoda, Stephen/I-6750-2013; Beyerlein, Irene/A-4676-2011 OI Niezgoda, Stephen/0000-0002-7123-466X; FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Science [FWP 06SCPE401, 20110602ER]; National Nuclear Security Administration of the U.S. DOE [DE-AC52-06NA25396] FX The authors acknowledge full support from the U.S. Department of Energy (DOE), Office of Science, Basic Energy Science, Project FWP 06SCPE401 and Project 20110602ER. Los Alamos National Laboratory is operated by LANS, LLC, for the National Nuclear Security Administration of the U.S. DOE under Contract DE-AC52-06NA25396. NR 28 TC 9 Z9 9 U1 2 U2 33 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 419 EP 430 DI 10.1007/s11837-012-0550-7 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100015 ER PT J AU Bronkhorst, CA Mayeur, JR Beyerlein, IJ Mourad, HM Hansen, BL Mara, NA Carpenter, JS McCabe, RJ Sintay, SD AF Bronkhorst, C. A. Mayeur, J. R. Beyerlein, I. J. Mourad, H. M. Hansen, B. L. Mara, N. A. Carpenter, J. S. McCabe, R. J. Sintay, S. D. TI Meso-Scale Modeling the Orientation and Interface Stability of Cu/Nb-Layered Composites by Rolling SO JOM LA English DT Article ID METALLIC MULTILAYERS; TEXTURE EVOLUTION; NANOLAMELLAR COMPOSITES; BIMETAL INTERFACES; CRYSTAL PLASTICITY; GRAIN-BOUNDARIES; FCC METALS; DEFORMATION; MECHANISMS; SLIP AB Metallic-based multilayered nanocomposites are recognized for their increased plastic flow resistance and indentation hardness, increased ductility, improved radiation damage resistance, improved electrical and magnetic properties, and enhanced fatigue failure resistance compared to conventional metallic materials. One of the ways in which these classes of materials are manufactured is through accumulated roll bonding where the material is produced by several rolling and heat-treatment steps during which the layer thickness is reduced through severe plastic deformation. A single rolling pass of the accumulated roll bonding process in which a Cu/Nb-layered composite with an initial average layer thickness of 24 mu m subjected to a 50% height reduction is modeled. A single-crystal model based upon thermally activated dislocation motion is used. Nanohardness tests for both the Cu and Nb layers are used to help initialize the model for each of the two materials. Electron backscatter diffraction (EBSD) data of the heat-treated material is used to characterize the initial state of the composite and to produce 40 combined morphological and crystallographic numerical model realizations of the material. The results suggest very good agreement between the predicted and experimental textures for both the materials. Highly oriented microstructure develops during severe plastic rolling deformation of Cu/Nb nanocomposites. The deformation textures significantly deviate from those expected when rolling Cu or Nb alone, and the Cu/Nb interfaces do not correspond to those with the lowest possible formation energies. We study the interfacial stability of specific Cu/Nb bicrystal configurations under rolling conditions using a finite-element crystal plasticity model. Specifically, we examine how slip activity and lattice reorientation are affected by the kinematic constraint imposed by the interface. Our results show that for certain configurations the slip activity and lattice rotation of the individual crystallites display some sensitivity to the kinematic constraint, yet the overall stability of a given bicrystal can be predicted by the stability of the individual single-crystal orientations. Future work will account for the influence of the bimetal interface on the interface stability and development of enhanced properties. C1 [Bronkhorst, C. A.; Mayeur, J. R.; Beyerlein, I. J.; Mourad, H. M.; Hansen, B. L.; Mara, N. A.; Carpenter, J. S.; McCabe, R. J.; Sintay, S. D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Bronkhorst, CA (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM cabronk@lanl.gov RI Mayeur, Jason/B-2828-2009; Bronkhorst, Curt/B-4280-2011; Mara, Nathan/J-4509-2014; OI Bronkhorst, Curt/0000-0002-2709-1964; McCabe, Rodney /0000-0002-6684-7410; Carpenter, John/0000-0001-8821-043X; Mara, Nathan/0000-0002-9135-4693 FU Los Alamos National Laboratory Directed Research Program [20110029DR]; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX This work was conducted under the Los Alamos National Laboratory Directed Research Program project 20110029DR. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U. S. Department of Energy (DOE) Office of Science. 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. NR 64 TC 6 Z9 6 U1 4 U2 41 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 431 EP 442 DI 10.1007/s11837-012-0541-8 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100016 ER PT J AU Wan, HB Shen, Y He, X Wang, J AF Wan, Haibo Shen, Yao He, Xu Wang, Jian TI Modeling of Microstructure Evolution in Metallic Multilayers with Immiscible Constituents SO JOM LA English DT Article ID THIN-FILMS; THERMAL-STABILITY; TEMPERATURES; INSTABILITY; INTERFACES; SURFACE; CREEP AB Thermal stabilities of Cu/Nb, Cu/Ag, and Cu/Mo multilayers are studied by a recently developed model for microstructure evolution in multilayers with immiscible constituents, which actually is an extension to the classic grooving theory. The experimentally evidenced zig-zag microstructure is found to form through grooving when grains are staggered in a "stair-like'' fashion. Furthermore, stability maps for these systems are developed in terms of the aspect ratio of grain dimensions and the ratio of the distance between two nearest triple junctions to the in-plane grain size. A comparison of stability among the three systems shows that the ratio of the grain boundary energy to the interphase boundary energy is more important than the ratio of the two grain boundary energies in controlling the stability. A simple criterion is also proposed for a quick estimation of the stability. Both maps from the model and from the simple criterion are in good agreement with the experiments for multilayers. C1 [Wan, Haibo; Shen, Yao; He, Xu] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China. [Wang, Jian] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Wan, HB (reprint author), Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China. EM yaoshen@sjtu.edu.cn RI Wang, Jian/F-2669-2012 OI Wang, Jian/0000-0001-5130-300X FU National Science Foundation of China (NSFC) [50971090]; State Key Development Program for Basic Research of China (973 Programs) [2012CB619600]; NSFC [50601018, 50890174]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Los Alamos National Laboratory Directed Research and Development (LDRD) [ER20110573] FX The research was supported by National Science Foundation of China (NSFC) under project No. 50971090 and by State Key Development Program for Basic Research of China (973 Programs) (Grant No. 2012CB619600). Y. Shen also thanks the financial support by NSFC under project Nos. 50601018 and 50890174. J. Wang also acknowledges support provided by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences and a Los Alamos National Laboratory Directed Research and Development (LDRD) project (No. ER20110573). NR 22 TC 5 Z9 5 U1 1 U2 13 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 443 EP 449 DI 10.1007/s11837-012-0547-2 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100017 ER PT J AU Hemrick, JG Lara-Curzio, E AF Hemrick, James G. Lara-Curzio, Edgar TI Constitutive Model for the Time-Dependent Mechanical Behavior of 430 Stainless Steel and FeCrAlY Foams in Sulfur-Bearing Environments SO JOM LA English DT Article ID CELL ALUMINUM FOAM; CREEP; DEFORMATION; FAILURE; SOLIDS AB The mechanical behavior of 430 stainless steel and pre-oxidized FeCrAlY open-cell foam materials of various densities was evaluated in compression at temperatures between 450 degrees C and 600 degrees C in an environment containing hydrogen sulfide and water vapor. Both materials showed negligible corrosion due to the gaseous atmosphere for up to 168 h. The monotonic stress-strain response of these materials was found to be dependent on both the strain rate and their density, and the 430 stainless steel foam materials exhibited less stress relaxation than the FeCrAlY for similar experimental conditions. Using the results from multiple hardening-relaxation and monotonic tests, an empirical constitutive equation was derived to predict the stress-strain behavior of FeCrAlY foams as a function of temperature, and strain rate. These results are discussed in the context of using these materials in a black liquor gasifier to accommodate the chemical expansion of the refractory liner resulting from its reaction with the soda in the black liquor. C1 [Hemrick, James G.; Lara-Curzio, Edgar] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Hemrick, JG (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM hemrickjg@ornl.gov FU U.S. Department of Energy [DE-AC05-00OR22725] FX This submission was produced by a contractor of the U.S. government under contract DE-AC05-00OR22725 with the U.S. Department of Energy. The U.S. government retains, and the publisher, by accepting this submission for publication, acknowledges that the U.S. government retains, a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this submission, or allow others to do so, for U.S. government purposes. The authors would like to thank Adam Willoughby for his assistance in carrying out the experiments described in this article. The authors also would like to recognize Amit Shyam and Jim Keiser for their review of the article prior to submission. NR 19 TC 0 Z9 0 U1 1 U2 9 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 J9 JOM-US JI JOM PD MAR PY 2013 VL 65 IS 3 BP 450 EP 458 DI 10.1007/s11837-012-0549-0 PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 105NK UT WOS:000316078100018 ER PT J AU Ma, HY Xie, S Boyle, JS Klein, SA Zhang, Y AF Ma, H-Y. Xie, S. Boyle, J. S. Klein, S. A. Zhang, Y. TI Metrics and Diagnostics for Precipitation-Related Processes in Climate Model Short-Range Hindcasts SO JOURNAL OF CLIMATE LA English DT Article ID MADDEN-JULIAN OSCILLATION; COMMUNITY ATMOSPHERE MODEL; WEATHER PREDICTION; SYSTEMATIC-ERRORS; CONVECTION; SIMULATIONS; IMPACT; FORECASTS; NCAR; PARAMETERIZATION AB In this study, several metrics and diagnostics are proposed and implemented to systematically explore and diagnose climate model biases in short-range hindcasts and quantify how fast hindcast biases approach to climate biases with an emphasis on tropical precipitation and associated moist processes. A series of 6-day hindcasts with NCAR and the U.S. Department of Energy Community Atmosphere Model, version 4 (CAM4) and version 5 (CAM5), were performed and initialized with ECMWF operational analysis every day at 0000 UTC during the Year of Tropical Convection (YOTC). An Atmospheric Model Intercomparison Project (AMIP) type of ensemble climate simulations was also conducted for the same period. The analyses indicate that initial drifts in precipitation and associated moisture processes ("fast processes") can be identified in the hindcasts, and the biases share great resemblance to those in the climate runs. Comparing to Tropical Rainfall Measuring Mission (TRMM) observations, model hindcasts produce too high a probability of low-to intermediate-intensity precipitation at daily time scales during northern summers, which is consistent with too frequently triggered convection by its deep convection scheme. For intense precipitation events (>25 mm day(-1)), however, the model produces a much lower probability partially because the model requires a much higher column relative humidity than observations to produce similar precipitation intensity as indicated by the proposed diagnostics. Regional analysis on precipitation bias in the hindcasts is also performed for two selected locations where most contemporary climate models show the same sign of bias. Based on moist static energy diagnostics, the results suggest that the biases in the moisture and temperature fields near the surface and in the lower and middle troposphere are primarily responsible for precipitation biases. These analyses demonstrate the usefulness of these metrics and diagnostics to diagnose climate model biases. C1 [Ma, H-Y.; Xie, S.; Boyle, J. S.; Klein, S. A.; Zhang, Y.] Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA 94551 USA. RP Ma, HY (reprint author), Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Mail Code L-103,7000 East Ave, Livermore, CA 94551 USA. EM ma21@llnl.gov RI Ma, Hsi-Yen/K-1019-2013; Zhang, Yuying/H-5011-2012; Xie, Shaocheng/D-2207-2013; Klein, Stephen/H-4337-2016 OI Xie, Shaocheng/0000-0001-8931-5145; Klein, Stephen/0000-0002-5476-858X FU U.S. Department of Energy of the CAPT; U.S. Department of Energy by LLNL [DE-AC52-07NA27344] FX We are grateful to the ECMWF for making their operational analyses available, and we thank Drs. Yunyan Zhang and Chuanfeng Zhao for collecting the ECMWF-YOTC analysis. We also thank Dr. Yunyan Zhang for very helpful discussion on this paper. Computing resources were provided from the Livermore Computing Center at Lawrence Livermore National Laboratory (LLNL) and the National Energy Research Scientific Computing Center (NERSC). The efforts of the authors were funded by the Regional and Global Climate Modeling and Atmospheric System Research programs of the U.S. Department of Energy as part of the CAPT. This work was performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344. NR 64 TC 13 Z9 13 U1 0 U2 12 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 J9 J CLIMATE JI J. Clim. PD MAR PY 2013 VL 26 IS 5 BP 1516 EP 1534 DI 10.1175/JCLI-D-12-00235.1 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 098TK UT WOS:000315571800004 ER PT J AU Caldwell, PM Zhang, YY Klein, SA AF Caldwell, Peter M. Zhang, Yunyan Klein, Stephen A. TI CMIP3 Subtropical Stratocumulus Cloud Feedback Interpreted through a Mixed-Layer Model SO JOURNAL OF CLIMATE LA English DT Article ID MARINE BOUNDARY-LAYER; SOUTHEAST PACIFIC STRATOCUMULUS; LOWER-TROPOSPHERIC STABILITY; NORTHEAST PACIFIC; CLIMATE FEEDBACK; ATMOSPHERE MODEL; DIURNAL CYCLE; OCEAN; ENTRAINMENT; SIMULATIONS AB Large-scale conditions over subtropical marine stratocumulus areas are extracted from global climate models (GCMs) participating in phase 3 of the Coupled Model Intercomparison Project (CMIP3) and used to drive an atmospheric mixed-layer model (MLM) for current and future climate scenarios. Cloud fraction is computed as the fraction of days where GCM forcings produce a cloudy equilibrium MLM state. This model is a good predictor of cloud fraction and its temporal variations on time scales longer than 1 week but overpredicts liquid water path and entrainment. GCM cloud fraction compares poorly with observations of mean state, variability, and correlation with estimated inversion strength (EIS). MLM cloud fraction driven by these same GCMs, however, agrees well with observations, suggesting that poor GCM low cloud fraction is due to deficiencies in cloud parameterizations rather than large-scale conditions. However, replacing the various GCM cloud parameterizations with a single physics package (the MLM) does not reduce intermodel spread in low-cloud feedback because the MLM is more sensitive than the GCMs to existent intermodel variations in large-scale forcing. This suggests that improving GCM low cloud physics will not by itself reduce intermodel spread in predicted stratocumulus cloud feedback. Differences in EIS and EIS change between GCMs are found to be a good predictor of current-climate MLM cloud amount and future cloud change. CMIP3 GCMs predict a robust increase of 0.5-1 K in EIS over the next century, resulting in a 2.3%-4.5% increase in MLM cloudiness. If EIS increases are real, subtropical stratocumulus may damp global warming in a way not captured by the GCMs studied. C1 [Caldwell, Peter M.; Zhang, Yunyan; Klein, Stephen A.] Lawrence Livermore Natl Lab, Livermore, CA 94566 USA. RP Caldwell, PM (reprint author), Lawrence Livermore Natl Lab, L-103,POB 808, Livermore, CA 94566 USA. EM caldwell19@llnl.gov RI Zhang, Yunyan/F-9783-2011; Caldwell, Peter/K-1899-2014; Klein, Stephen/H-4337-2016 OI Klein, Stephen/0000-0002-5476-858X FU DOE by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; DOE Office of Science's Regional and Global Climate Modeling Program FX We would like to acknowledge the modeling groups, the Program for Climate Model Diagnosis and Intercomparison (PCMDI) and the World Climate Research Program's Working Group on Coupled Modeling for their roles in making available the CMIP3 multimodel dataset. Support of the CMIP3 dataset is provided by the U.S. Department of Energy (DOE) Office of Science. This work was performed under the auspices of DOE by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. All authors are supported by the DOE Office of Science's Regional and Global Climate Modeling Program under the project "Identifying Robust Cloud Feedbacks in Observations and Models." This study benefited from comments by Peter Blossey and one anonymous reviewer. NR 70 TC 16 Z9 16 U1 0 U2 20 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 J9 J CLIMATE JI J. Clim. PD MAR PY 2013 VL 26 IS 5 BP 1607 EP 1625 DI 10.1175/JCLI-D-12-00188.1 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 098TK UT WOS:000315571800010 ER PT J AU Ma, HY Xiao, H Mechoso, CR Xue, YK AF Ma, Hsi-Yen Xiao, Heng Mechoso, C. Roberto Xue, Yongkang TI Sensitivity of Global Tropical Climate to Land Surface Processes: Mean State and Interannual Variability SO JOURNAL OF CLIMATE LA English DT Article ID GENERAL-CIRCULATION MODELS; PLANETARY BOUNDARY-LAYER; BIOSPHERE MODEL; SEASONAL CYCLE; EL-NINO; ATMOSPHERE INTERACTION; OCEAN; ENSO; IMPACT; PARAMETERIZATION AB This study examines the sensitivity of the global climate to land surface processes (LSP) using an atmospheric general circulation model both uncoupled (with prescribed SSTs) and coupled to an oceanic general circulation model. The emphasis is on the interactive soil moisture and vegetation biophysical processes, which have first-order influence on the surface energy and water budgets. The sensitivity to those processes is represented by the differences between model simulations, in which two land surface schemes are considered: 1) a simple land scheme that specifies surface albedo and soil moisture availability and 2) the Simplified Simple Biosphere Model (SSiB), which allows for consideration of interactive soil moisture and vegetation biophysical process. Observational datasets are also employed to assess the extent to which results are realistic. The mean state sensitivity to different LSP is stronger in the coupled mode, especially in the tropical Pacific. Furthermore, the seasonal cycle of SSTs in the equatorial Pacific, as well as the ENSO frequency, amplitude, and locking to the seasonal cycle of SSTs, is significantly modified and more realistic with SSiB. This outstanding sensitivity of the atmosphere-ocean system develops through changes in the intensity of equatorial Pacific trades modified by convection over land. The results further demonstrate that the direct impact of land-atmosphere interactions on the tropical climate is modified by feedbacks associated with perturbed oceanic conditions ("indirect effect" of LSP). The magnitude of such an indirect effect is strong enough to suggest that comprehensive studies on the importance of LSP on the global climate have to be made in a system that allows for atmosphere-ocean interactions. C1 [Ma, Hsi-Yen] Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA 94551 USA. [Xiao, Heng] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Mechoso, C. Roberto; Xue, Yongkang] Univ Calif Los Angeles, Dept Atmospher & Ocean Sci, Los Angeles, CA USA. [Xue, Yongkang] Univ Calif Los Angeles, Dept Geog, Los Angeles, CA 90024 USA. RP Ma, HY (reprint author), Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, L-103,7000 East Ave, Livermore, CA 94551 USA. EM ma21@llnl.gov RI Ma, Hsi-Yen/K-1019-2013 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; U.S. Department of Energy [DE-AC05-76RL01830]; NSF [ATM-0751030, AGS-1041477, AGS-1115506] FX We thank two anonymous reviewers for their valuable comments on this paper. We also thank Professors David Neelin, Min-Hui Lo, and Chien-Ming Wu and Drs. Shaocheng Xie, Yunyan Zhang, and Mark Zelinka for very helpful discussion on this paper. Computing resources were provided from the NCAR computational and information systems laboratory. The contribution of Hsi-Yen Ma to this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC05-76RL01830. All other authors were supported under NSF Grants ATM-0751030, AGS-1041477, and AGS-1115506. NR 70 TC 4 Z9 4 U1 0 U2 13 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 J9 J CLIMATE JI J. Clim. PD MAR PY 2013 VL 26 IS 5 BP 1818 EP 1837 DI 10.1175/JCLI-D-12-00142.1 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 098TK UT WOS:000315571800024 ER PT J AU Iliff, JJ Lee, H Yu, M Feng, T Logan, J Nedergaard, M Benveniste, H AF Iliff, Jeffrey J. Lee, Hedok Yu, Mei Feng, Tian Logan, Jean Nedergaard, Maiken Benveniste, Helene TI Brain-wide pathway for waste clearance captured by contrast-enhanced MRI SO JOURNAL OF CLINICAL INVESTIGATION LA English DT Article ID AMYLOID HYPOTHESIS; ALZHEIMERS-DISEASE; BULK FLOW; FLUID; EFFLUX; SPACES AB The glymphatic system is a recently defined brain-wide paravascular pathway for cerebrospinal fluid (CSF) and interstitial fluid (ISF) exchange that facilitates efficient clearance of solutes and waste from the brain. CSF enters the brain along para-arterial channels to exchange with ISF, which is in turn cleared from the brain along para-venous pathways. Because soluble amyloid beta clearance depends on glymphatic pathway function, we proposed that failure of this clearance system contributes to amyloid plaque deposition and Alzheimer's disease progression. Here we provide proof of concept that glymphatic pathway function can be measured using a clinically relevant imaging technique. Dynamic contrast-enhanced MRI was used to visualize CSF-ISF exchange across the rat brain following intrathecal paramagnetic contrast agent administration. Key features of glymphatic pathway function were confirmed, including visualization of para-arterial CSF influx and molecular size-dependent CSF-ISF exchange. Whole-brain imaging allowed the identification of two key influx nodes at the pituitary and pineal gland recesses, while dynamic MRI permitted the definition of simple kinetic parameters to characterize glymphatic CSF-ISF exchange and solute clearance from the brain. We propose that this MRI approach may provide the basis for a wholly new strategy to evaluate Alzheimer's disease susceptibility and progression in the live human brain. C1 [Iliff, Jeffrey J.; Nedergaard, Maiken] Univ Rochester, Med Ctr, Dept Neurosurg, Ctr Translat Neuromed, Rochester, NY 14642 USA. [Lee, Hedok; Yu, Mei; Benveniste, Helene] SUNY Stony Brook, Dept Anesthesiol, Stony Brook, NY 11794 USA. [Feng, Tian] SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA. [Logan, Jean] Brookhaven Natl Lab, Dept Biosci, Upton, NY 11973 USA. [Logan, Jean; Benveniste, Helene] Stony Brook Med, Dept Radiol, Stony Brook, NY USA. RP Benveniste, H (reprint author), SUNY Stony Brook, Hlth Sci Ctr Level 4, Dept Anesthesiol, Stony Brook, NY 11794 USA. EM helene.benveniste@stonybrookmedicine.edu FU NIH [NS078304, NS078167]; Division of Science, Technology and Innovation (NYSTAR); Department of Anesthesiology, Stony Brook Medicine FX This work was supported by funding from the NIH (NS078304 and NS078167); Division of Science, Technology and Innovation (NYSTAR); and the Department of Anesthesiology, Stony Brook Medicine. NR 16 TC 116 Z9 116 U1 12 U2 110 PU AMER SOC CLINICAL INVESTIGATION INC PI ANN ARBOR PA 35 RESEARCH DR, STE 300, ANN ARBOR, MI 48103 USA SN 0021-9738 J9 J CLIN INVEST JI J. Clin. Invest. PD MAR PY 2013 VL 123 IS 3 BP 1299 EP 1309 DI 10.1172/JCI67677 PG 11 WC Medicine, Research & Experimental SC Research & Experimental Medicine GA 101BE UT WOS:000315749400039 PM 23434588 ER PT J AU Lim, YW Schmieder, R Haynes, M Willner, D Furlan, M Youle, M Abbott, K Edwards, R Evangelista, J Conrad, D Rohwer, F AF Lim, Yan Wei Schmieder, Robert Haynes, Matthew Willner, Dana Furlan, Mike Youle, Merry Abbott, Katelynn Edwards, Robert Evangelista, Jose Conrad, Douglas Rohwer, Forest TI Metagenomics and metatranscriptomics: Windows on CF-associated viral and microbial communities SO JOURNAL OF CYSTIC FIBROSIS LA English DT Article DE Cystic fibrosis; Viruses; Microbes; Metagenomics; Metatranscriptomics ID CYSTIC-FIBROSIS PATIENTS; PSEUDOMONAS-AERUGINOSA; GENE-EXPRESSION; HUMAN FECES; BACTERIOPHAGE; VIRUS; IDENTIFICATION; INFECTIONS; PREVALENCE; PNEUMONIAE AB Background: Samples collected from CF patient airways often contain large amounts of host-derived nucleic acids that interfere with recovery and purification of microbial and viral nucleic acids. This study describes metagenomic and metatranscriptomic methods that address these issues. Methods: Microbial and viral metagenomes, and microbial metatranscriptomes, were successfully prepared from sputum samples from five adult CF patients. Results: Contaminating host DNA was dramatically reduced in the metagenomes. Each CF patient presented a unique microbiome; in some Pseudomonas aeruginosa was replaced by other opportunistic bacteria. Even though the taxonomic composition of the microbiomes is very different, the metabolic potentials encoded by the community are very similar. The viral communities were dominated by phages that infect major CF pathogens. The metatranscriptomes reveal differential expression of encoded metabolic potential with changing health status. Conclusions: Microbial and viral metagenomics combined with microbial transcriptbmics characterize the dynamic polymicrobial communities found in CF airways, revealing both the taxa present and their current metabolic activities. These approaches can facilitate the development of individualized treatment plans and novel therapeutic approaches. (C) 2012 European Cystic Fibrosis Society. Published by Elsevier B.V. All rights reserved. C1 [Lim, Yan Wei; Haynes, Matthew; Furlan, Mike; Abbott, Katelynn; Rohwer, Forest] San Diego State Univ, Dept Biol, San Diego, CA 92182 USA. [Schmieder, Robert; Edwards, Robert] San Diego State Univ, Computat Sci Res Ctr, San Diego, CA 92182 USA. [Haynes, Matthew] DOE Joint Genome Inst, Walnut Creek, CA 94598 USA. [Willner, Dana] Univ Queensland, Australian Ctr Ecogen, Sch Chem & Mol Biosci, St Lucia, Qld, Australia. [Youle, Merry] Rainbow Rock, Ocean View, HI 96737 USA. [Edwards, Robert] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA. [Evangelista, Jose; Conrad, Douglas] Univ Calif San Diego, Dept Med, La Jolla, CA 92037 USA. RP Lim, YW (reprint author), San Diego State Univ, Dept Biol, San Diego, CA 92182 USA. EM ylim@rohan.sdsu.edu FU National Institute of Health and Cystic Foundation Research Inc. [1 R01 GM095384-01]; CFRI [09-002] FX This work was supported by the National Institute of Health and Cystic Foundation Research Inc. through grants (1 R01 GM095384-01 and CFRI #09-002) awarded to Forest Rohwer. We thank Epicentre, an Illumina company for providing early access to Ribo-Zero (TM) Epidemiology kits. We thank Peter Salamon, Ben Felts, Katie Barott, Jeremy Barr, and Katrine Whiteson for critical readings and discussions of the manuscript. NR 50 TC 30 Z9 31 U1 5 U2 65 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1569-1993 EI 1873-5010 J9 J CYST FIBROS JI J. Cyst. Fibros PD MAR PY 2013 VL 12 IS 2 BP 154 EP 164 DI 10.1016/j.jcf.2012.07.009 PG 11 WC Respiratory System SC Respiratory System GA 101CS UT WOS:000315753400008 PM 22951208 ER PT J AU Espy, M Matlashov, A Volegov, P AF Espy, Michelle Matlashov, Andrei Volegov, Petr TI SQUID-detected ultra-low field MRI SO JOURNAL OF MAGNETIC RESONANCE LA English DT Article DE Magnetic Resonance Imaging (MRI); Ultra-low fields (ULFs); SQUID detection; ULF MRI ID MICROTESLA MAGNETIC-FIELDS; 132 MU-T; HUMAN BRAIN; CONCOMITANT GRADIENTS; NEURONAL-ACTIVITY; RESONANCE; MAGNETOENCEPHALOGRAPHY; RELAXATION; TIME; NMR AB MRI remains the premier method for non-invasive imaging of soft-tissue. Since the first demonstration of ULF MRI the trend has been towards ever higher magnetic fields. This is because the signal, and efficiency of Faraday detectors, increases with ever higher magnetic fields and corresponding Larmor frequencies. Nevertheless, there are many compelling reasons to continue to explore MRI at much weaker magnetic fields, the so-called ultra-low field or (ULF) regime. In the past decade many excellent proof-of-concept demonstrations of ULF MRI have been made. These include combined MRI and magnetoencephalography, imaging in the presence of metal, unique tissue contrast, and implementation in situations where a high magnetic field is simply impractical. These demonstrations have routinely used pulsed pre-polarization (at magnetic fields from similar to 10 to 100 mT) followed by read-out in a much weaker (1-100 mu T) magnetic fields using the ultra-sensitive Superconducting Quantum Interference Device (SQUID) sensor. Even with pre-polarization and SQUID detection, ULF MRI suffers from many challenges associated with lower magnetization (i.e. signal) and inherently long acquisition times compared to conventional >1 T MRI. These are fundamental limitations imposed by the low measurement and gradient fields used. In this review article we discuss some of the techniques, potential applications, and inherent challenges of ULF MRI. Published by Elsevier Inc. C1 [Espy, Michelle; Matlashov, Andrei; Volegov, Petr] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Espy, M (reprint author), LANL, MS-D454, Los Alamos, NM 87545 USA. EM espy@lanl.gov FU Los Alamos National Laboratory LDRD [20100097DR] FX This work was supported in part by the Los Alamos National Laboratory LDRD #20100097DR. The authors wish to thank their colleague Dr. Jaakko Nieminen for providing us images of the MEG-MRI system. NR 64 TC 8 Z9 8 U1 2 U2 21 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1090-7807 J9 J MAGN RESON JI J. Magn. Reson. PD MAR PY 2013 VL 228 BP 1 EP 15 DI 10.1016/j.jmr.2012.11.030 PG 15 WC Biochemical Research Methods; Physics, Atomic, Molecular & Chemical; Spectroscopy SC Biochemistry & Molecular Biology; Physics; Spectroscopy GA 103QT UT WOS:000315934700001 PM 23333456 ER PT J AU Landa, A Soderlind, P Turchi, PEA AF Landa, A. Soederlind, P. Turchi, P. E. A. TI Density-functional study of bcc U-Mo, Np-Mo, Pu-Mo, and Am-Mo alloys SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID WT.PERCENT-MO; CONSTITUENT REDISTRIBUTION; 1ST-PRINCIPLES THEORY; TEMPERATURE-GRADIENT; PHYSICAL-PROPERTIES; ACTINIDE ALLOYS; MINOR ACTINIDES; BRILLOUIN-ZONE; SPECIAL POINTS; PHASE-DIAGRAM AB Density-functional theory, previously used to describe phase equilibria in the gamma-U-Mo alloys [A. Landa, P. Soderlind, P.E.A. Turchi, J. Nucl. Mater. 414 (2011) 132], is extended to study ground-state properties of the bcc-based (gamma) X-Mo (X = Np, Pu, and Am) solid solutions. We discuss how the heat of formation correlates with the charge transfer between the alloy components, and how magnetism influences the deviation from Vegard's law for the equilibrium atomic volume. (C) 2012 Elsevier B.V. All rights reserved. C1 [Landa, A.; Soederlind, P.; Turchi, P. E. A.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Landa, A (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM landa1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Laboratory Directed Research and Development Program [12-SI-008]; DOE-NE NEAMS Program FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Work at LLNL was funded by the Laboratory Directed Research and Development Program under project tracking code 12-SI-008. Financial support from the DOE-NE NEAMS Program is gratefully acknowledged. A.L. would like to acknowledge Profs. A.V. Ruban and L. Vitos for helpful discussion. NR 57 TC 5 Z9 5 U1 1 U2 20 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 31 EP 37 DI 10.1016/j.jnucmat.2012.11.033 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000005 ER PT J AU Moore, DT Papesch, CA Miller, BD Medvedev, PG Nino, JC AF Moore, Donald T. Papesch, Cynthia A. Miller, Brandon D. Medvedev, Pavel G. Nino, Juan C. TI In-pile irradiation induced defects and the effect on thermal diffusivity of MgO SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID INERT MATRIX FUEL; MAGNESIUM-OXIDE; NEUTRON-IRRADIATION; RADIATION-DAMAGE; SILICON-CARBIDE; CERAMICS; CONDUCTIVITY; TRANSMUTATION; PLUTONIUM; BEHAVIOR AB The effects of neutron irradiation temperature and dose on thermal diffusivity are investigated by comparing non-irradiated and in-pile irradiated MgO samples. MgO pellets were irradiated in-pile of the Advanced Test Reactor at Idaho National Laboratory. Samples were irradiated at 623 and 973 K to fast neutron fluences of similar to 1 x 10(25) (1.5 dpa) and similar to 2 x 10(25) n/m(2) (3 dpa). Post irradiation examination included X-ray diffraction, scanning electron microscopy, laser flash thermal diffusivity, and transmission electron microscopy. Neutron irradiation of MgO causes a significant reduction in the thermal diffusivity (46%-72% at room temperature) due to irradiation-induced defects. The radiation induced thermophysical and structural evolution of MgO is reported. (C) 2012 Elsevier B.V. All rights reserved. C1 [Moore, Donald T.; Nino, Juan C.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Papesch, Cynthia A.; Miller, Brandon D.; Medvedev, Pavel G.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Nino, JC (reprint author), Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. EM jnino@mse.ufl.edu RI Nino, Juan/A-6496-2008 OI Nino, Juan/0000-0001-8256-0535 FU U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office [DE-AC07-051D14517] FX The authors would like to thank Todd Allen, James Cole, Randall Fielding, Bryan Forsmann, Collin Knight, James Madden, Thomas O'Holleran, Mary Catherine Thelen, and others at Idaho National Lab for their contributions to the project. Work supported by the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07-051D14517, as part of an ATR National Scientific User Facility experiment. NR 40 TC 0 Z9 1 U1 1 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 90 EP 96 DI 10.1016/j.jnucmat.2012.11.006 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000013 ER PT J AU Katoh, Y Snead, LL Parish, CM Hinoki, T AF Katoh, Yutai Snead, Lance L. Parish, Chad M. Hinoki, Tatsuya TI Observation and possible mechanism of irradiation induced creep in ceramics SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID FAST-NEUTRON IRRADIATION; BETA-SILICON CARBIDE; ELEVATED-TEMPERATURES; STAINLESS-STEEL; SIC FIBERS; X-RAY; EVOLUTION; GRAPHITE; FLUENCE; PERFORMANCE AB Stress relaxation of elastically strained silicon carbide samples during high flux neutron irradiation to similar to 2 displacements per atom at intermediate (390-540 degrees C) to high (790-1180 degrees C) temperatures is presented. The magnitude of stress relaxation normalized to the initial stress magnitude is independent of the initial stress magnitude, indicating a stress exponent of unity for irradiation creep in SIC. The creep strain increases with the increasing fluence while the strain rate significantly decreases. A linear relationship was found between the creep strain and the transient swelling that occurs due to irradiation defect accumulation. The apparent irradiation creep compliances for silicon carbide are substantially smaller than those associated with pure metals and alloys. Microstructural examination suggests that incoherent grain boundaries likely play a major role in determining the primary transient irradiation creep of these materials at high temperatures with a potential additional contribution from basal slip at very high temperatures. (C) 2012 Elsevier B.V. All rights reserved. C1 [Katoh, Yutai; Snead, Lance L.; Parish, Chad M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Hinoki, Tatsuya] Kyoto Univ, Inst Adv Energy, Kyoto 6110011, Japan. RP Katoh, Y (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, POB 2008, Oak Ridge, TN 37831 USA. EM katohy@ornl.gov RI Parish, Chad/J-8381-2013 FU Office of Fusion Energy Sciences, U.S. Department of Energy [DE-C05-000R22725]; UT-Battelle, LLC; US-japan TITAN Collaboration on Fusion Blanket Technology and Materials; ORNL's Shared Research Equipment (ShaRE) User Facility and High Flux Isotope Reactor; Office of Basic Energy Sciences, U.S. Department of Energy FX This work was supported by Office of Fusion Energy Sciences, U.S. Department of Energy under Contract DE-C05-000R22725 with UT-Battelle, LLC, and US-japan TITAN Collaboration on Fusion Blanket Technology and Materials. Research supported in part by ORNL's Shared Research Equipment (ShaRE) User Facility and High Flux Isotope Reactor, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. NR 40 TC 20 Z9 20 U1 0 U2 31 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 141 EP 151 DI 10.1016/j.jnucmat.2012.11.035 PG 11 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000018 ER PT J AU Edmondson, PD Parish, CM Zhang, Y Hallen, A Miller, MK AF Edmondson, P. D. Parish, C. M. Zhang, Y. Hallen, A. Miller, M. K. TI Helium bubble distributions in a nanostructured ferritic alloy SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID GRAIN-BOUNDARIES; SPECIMEN PREPARATION; STEEL; DAMAGE AB A 14YWT nanostructured ferritic alloy (NFA) was implanted with He+ ions to fluences of 6.75 x 10(21) He m(-2) at 400 degrees C in order to simulate the effects of high He concentrations produced in advanced fission and future fusion reactors at an accelerated timescale. The He bubble size distributions associated with specific microstructural features were characterized by a combination of transmission electron microscopy and atom probe tomography. Helium bubbles were observed on grain boundaries, dislocations, and on the surfaces of nanoclusters and larger Ti(N,C) precipitates. A polydisperse distribution of bubble sizes was observed in the ferrite matrix. With the exception of He bubbles on dislocations, bubbles were observed to increase in size with increasing fluence. The combined TEM and APT data indicates that similar to 4.4% of the bubbles are located on coarse precipitates, similar to 12.2% at dislocations, similar to 14.4% at grain boundaries, and similar to 48.6% on nanoclusters, and the remainder as isolated bubbles in the ferrite matrix. The abundances of these different trapping sites, especially the nanoclusters, might reduce the availability and mobility of He, and possibly the susceptibility of these alloys to He embrittlement. (C) 2012 Elsevier B.V. All rights reserved. C1 [Edmondson, P. D.; Parish, C. M.; Zhang, Y.; Miller, M. K.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Hallen, A.] KTH ICT, Royal Inst Technol, SE-16460 Kista, Sweden. RP Parish, CM (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM parishcm@ornl.gov RI Parish, Chad/J-8381-2013; Edmondson, Philip/O-7255-2014 OI Edmondson, Philip/0000-0001-8990-0870 FU Materials Sciences and Engineering Division, Office of Basic Energy Sciences, US Department of Energy; ORNL's Shared Research Equipment (ShaRE) User Facility; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX This research was sponsored by the Materials Sciences and Engineering Division, Office of Basic Energy Sciences, US Department of Energy. The microscopy was supported by ORNL's Shared Research Equipment (ShaRE) User Facility, which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. Thanks to Drs. R. Unocic and T.S. Byun, ORNL, for critiquing the manuscript. Special thanks to Dr. D.T. Hoelzer, ORNL, for providing the 14YWT sample material. NR 27 TC 28 Z9 29 U1 1 U2 64 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 210 EP 216 DI 10.1016/j.jnucmat.2012.11.049 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000027 ER PT J AU Pasebani, S Charit, I Butt, DP Cole, JI AF Pasebani, Somayeh Charit, Indrajit Butt, Darryl P. Cole, James I. TI A preliminary study on the development of La2O3-bearing nanostructured ferritic steels via high energy ball milling SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID OXIDE; ALLOYS; IRRADIATION; STABILITY; LANTHANUM; BEHAVIOR; YTTRIUM AB Elemental powder mixture of Fe-Cr-Ti-Mo and La2O3 were ball milled for different milling times in a high energy shaker mill. Effects of ball milling time on crystallite size, particle size and hardness were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM) and microhardness tester. After 10 h of ball milling, the smallest crystallite size and highest hardness were similar to 24 nm and similar to 970 HV, respectively. Transmission electron microscopy (TEM) studies have revealed nanoscale features 2-5 nm in diameter present in the milled powder. Local atom probe tomography studies have shown that these nanoscale features were possibly nanoclusters enriched in La, TiO and O. (C) 2012 Elsevier B.V. All rights reserved. C1 [Pasebani, Somayeh; Charit, Indrajit] Univ Idaho, Dept Chem & Mat Engn, Moscow, ID 83844 USA. [Butt, Darryl P.] Boise State Univ, Dept Mat Sci & Engn, Boise, ID 83725 USA. [Cole, James I.] Idaho Natl Lab, Idaho Falls, ID 83401 USA. [Pasebani, Somayeh; Charit, Indrajit; Butt, Darryl P.; Cole, James I.] Ctr Adv Energy Studies, Idaho Falls, ID 83401 USA. RP Charit, I (reprint author), Univ Idaho, Dept Chem & Mat Engn, Moscow, ID 83844 USA. EM icharit@uidaho.edu RI Pasebani, Somayeh/G-5448-2014; OI Cole, James/0000-0003-1178-5846 FU Idaho National Laboratory [DE-AC07-051D14517]; Advanced Test Reactor National Scientific User Facility FX This work was supported partly by the Laboratory Directed Research and Development Program of Idaho National Laboratory, Contract DE-AC07-051D14517, and partly by a grant of the Advanced Test Reactor National Scientific User Facility. We would also like to acknowledge the help of Yaqiao Wu and Jatuporn Burns for experimental assistance. NR 18 TC 5 Z9 5 U1 0 U2 21 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 282 EP 286 DI 10.1016/j.jnucmat.2012.11.020 PG 5 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000036 ER PT J AU Certain, A Kuchibhatla, S Shutthanandan, V Hoelzer, DT Allen, TR AF Certain, A. Kuchibhatla, S. Shutthanandan, V. Hoelzer, D. T. Allen, T. R. TI Radiation stability of nanoclusters in nano-structured oxide dispersion strengthened (ODS) steels SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID FERRITIC ALLOYS; IRRADIATION; DPA AB Nanostructured oxide dispersion strengthened (ODS) steels are considered candidates for nuclear fission and fusion applications at high temperature and dose. The complex oxide nanoclusters in these alloys provide high-temperature strength and are expected to afford better radiation resistance. Proton, heavy ion, and neutron irradiations have been performed to evaluate cluster stability in 14YWT and 9CrODS steel under a range of irradiation conditions. Energy-filtered transmission electron microscopy and atom probe tomography were used in this work to analyze the evolution of the oxide population. Published by Elsevier B.V. C1 [Certain, A.; Allen, T. R.] Univ Wisconsin, Madison, WI 53706 USA. [Kuchibhatla, S.; Shutthanandan, V.] Pacific NW Natl Lab, EMSL, Richland, WA 99352 USA. [Kuchibhatla, S.] Battelle Sci & Technol, Pune, MH, India. [Hoelzer, D. T.] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Certain, A (reprint author), 622 Horn Rapids Rd,J4-55, Richland, WA 99354 USA. EM alicia.certain@pnnl.gov RI Hoelzer, David/L-1558-2016; OI Allen, Todd/0000-0002-2372-7259 FU Division of Materials Sciences and Engineering, Office of Basic Energy Sciences; Advanced Fuel Cycle Initiative, Office of Nuclear Energy, Science and Technology; SHaRE User Facility; Division of Scientific User Facilities, Office of Basic Energy Sciences, US Department of Energy FX FIB preparation of TEM samples were performed at ORNL, sponsored by the Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, by the Advanced Fuel Cycle Initiative, Office of Nuclear Energy, Science and Technology, and at the SHaRE User Facility sponsored by the Division of Scientific User Facilities, Office of Basic Energy Sciences, US Department of Energy. NR 28 TC 34 Z9 35 U1 4 U2 66 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 311 EP 321 DI 10.1016/j.jnucmat.2012.11.021 PG 11 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000041 ER PT J AU Taylor, CD Liu, XY AF Taylor, Christopher D. Liu, Xiang-Yang TI Investigation of structure and composition control over active dissolution of Fe-Tc binary metallic waste forms by off-lattice kinetic Monte Carlo simulation SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID MOLECULAR-DYNAMICS; ALLOYS; TRANSITION AB In this paper we develop and apply an atomistic framework for predicting the corrosion tendencies of metallic waste forms that are based on the iron-technetium (Fe-Tc) binary system. These elements were selected due to their importance for the development of metal alloy waste forms for fission product disposition. A kinetic Monte Carlo model based on an off-lattice, modified embedded atom method (MEAM) representation of the Fe-Tc binary system was applied to understand and predict the corrosion behavior of Fe-Tc alloys, as a function of structure (phase and surface-orientation) and composition. During active dissolution, metal atoms are in the free-corrosion state, in which there is a bare metal surface exposed to the environment. The Bronsted-Evans-Polanyi relationship was applied to link atomic cohesive energies, as evaluated using the parameterized MEAM potential, to activation barriers for dissolution. The active dissolution scenario may occur in situations where the passive film has either not formed, is electrochemically unstable, or has been damaged due to the application of stress or pitting attack. Our simulations of the active dissolution process suggest that the corrosion of candidate alloy waste forms will be highly sensitive to Tc loading, as well as phase selection. Hexagonally close-packed alloys are predicted to have lower corrosion rates compared to body-centered cubic. Similarly, ordered structures appear to have a stronger corrosion resistance than randomly dispersed alloys. Finally, our results indicate an optimal loading of Tc in the alloy, which is consistent with electrochemical corrosion experiments. (C) 2012 Elsevier B.V. All rights reserved. C1 [Taylor, Christopher D.; Liu, Xiang-Yang] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Taylor, CD (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM cdtaylor@lanl.gov; xyliu@lanl.gov FU Fundamental Waste Form Science under the auspices of the US DOE Fuel Cycle RD [FTLA11SW0704]; National Nuclear Security Administration of the US Department of Energy [DE-AC52-06NA25396] FX This study was performed under activity FTLA11SW0704 Fundamental Waste Form Science under the auspices of the US DOE Fuel Cycle R&D under the direction of John Vienna, Waste Forms Campaign Manager. Helpful discussions with Dave Moore, Gordon Jarvinen, Scott Lillard and Dave Kolman at Los Alamos National Laboratory and Eunja Kim, Philippe Weck (now at Sandia National Laboratory), Ken Czerwinski and Ed Masoulf at University of Nevada da - Las Vegas are also acknowledged. High performance computing resources at LANL and Pacific Northwest National Laboratory were used to complete this research. The Los Alamos National Laboratory is operated by Los Alamos National Security LLC for the National Nuclear Security Administration of the US Department of Energy under Contract DE-AC52-06NA25396. NR 29 TC 7 Z9 7 U1 0 U2 20 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 382 EP 388 DI 10.1016/j.jnucmat.2012.11.039 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000049 ER PT J AU Yao, B Edwards, DJ Kurtz, RJ AF Yao, B. Edwards, D. J. Kurtz, R. J. TI TEM characterization of dislocation loops in irradiated bcc Fe-based steels SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID NANOSTRUCTURED FERRITIC ALLOYS; HEAVY-ION IRRADIATIONS; FERRITIC/MARTENSITIC STEELS; DAMAGE EVOLUTION; THIN-FOILS; IRON; CLUSTERS; HELIUM; SIMULATION; TRANSPORT AB In this study, we describe a methodology to examine dislocation loops in irradiated steels based on a combination of crystallographic information and g.b invisibility criteria. Dislocation loops in transmission electron microscope (TEM) images can be conveniently analyzed using this method. Through this analysis approach, dislocation loops in reduced activation ferritic/martensitic (RAFM) steels irradiated at 400 degrees C have been examined. The predominant types of loops found in irradiated RAFM steels were < 100 >{200} and 1/2 < 111 >{111}. The size, density, and density anisotropy of these two types of dislocation loops were quantified. It was observed that the < 100 >{200} loop density is more than twice that of 1/2 < 111 >{111} loops. A large density anisotropy of < 100 >{200} loops was identified. (C) 2012 Elsevier B.V. All rights reserved. C1 [Yao, B.; Edwards, D. J.; Kurtz, R. J.] Pacific NW Natl Lab, Richland, WA 99354 USA. RP Yao, B (reprint author), IM Flash Technol, 1550 East 3400 North, Lehi, UT 84043 USA. EM bo555252@gmail.com FU U.S. Department of Energy, Office of Fusion Energy Sciences [DE-AC06-76RL01830] FX This research was supported by the U.S. Department of Energy, Office of Fusion Energy Sciences, under contract DE-AC06-76RL01830. NR 35 TC 14 Z9 14 U1 3 U2 65 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 402 EP 410 DI 10.1016/j.jnucmat.2012.12.002 PG 9 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000052 ER PT J AU Skomurski, FN Wang, JW Ewing, RC Becker, U AF Skomurski, F. N. Wang, J. W. Ewing, R. C. Becker, U. TI Charge distribution and oxygen diffusion in hyperstoichiometric uranium dioxide UO2+x (x <= 0.25) SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID SEMICONDUCTING MINERAL SURFACES; MOLECULAR-DYNAMICS SIMULATION; CORROSION PRODUCT DEPOSITS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; NEUTRON-DIFFRACTION; AB-INITIO; SELF-DIFFUSION; DEFECT STRUCTURE; LOCAL-STRUCTURE AB Quantum-mechanical techniques were used to determine the charge distribution of U atoms in UO2-x (x <= 0.25) and to calculate activation-energy barriers to oxygen diffusion. Upon optimization, the reduction in unit-cell volume relative to UO2, and the shortest < U-0 > and < 0-0 > bond-lengths (0.22 and 0.24 nm, respectively) are in good agreement with experimental data. The addition of interstitial oxygen to the unoccupied cubic sites in the UO2 structure deflects two nearest-neighbor oxygen atoms along the body diagonal of uranium-occupied cubic sites, creating lattice oxygen defects. In (1 x 1 x 2) supercells, the partial oxidation of two U4+ atoms is observed for every interstitial oxygen added to the structure, consistent with previous quantum-mechanical studies. Results favor the stabilization of two U5+ over one U6+ in UO2-x. Calculated activation energies (2.06-2.73 eV) and diffusion rates for oxygen in UO2. support the idea that defect clusters likely play an increasingly important role as oxidation proceeds. (C) 2011 Elsevier B.V. All rights reserved. C1 [Skomurski, F. N.; Wang, J. W.; Ewing, R. C.; Becker, U.] Univ Michigan, Dept Geol Sci, Ann Arbor, MI 48109 USA. RP Skomurski, FN (reprint author), Pacific NW Natl Lab, 902 Battele Blvd,POB 999,MS P7-25, Richland, WA 99352 USA. EM frances.skomurski@pnnl.gov; jwwang@umi-ch.edu; rodewing@umich.edu; ubecker@umich.edu RI Becker, Udo/F-7339-2011 OI Becker, Udo/0000-0002-1550-0484 FU Office of Civilian and Radioactive Waste Management Graduate Fellowship Program; Geosciences and Office of Biological & Environmental Research (BER) Environmental Molecular Sciences Institutes (EMSI) project; Materials Science of Actinides; Energy Frontier Research Center; US Department of Energy, Office of Basic Energy Sciences [DE-SC0001089] FX This research was performed with the support of a Fellowship from the Office of Civilian and Radioactive Waste Management Graduate Fellowship Program. F.N.S. is grateful for additional support from the Geosciences and Office of Biological & Environmental Research (BER) Environmental Molecular Sciences Institutes (EMSI) project. J.W.W., R.C.E. and U.B. were supported as part of the Materials Science of Actinides, an Energy Frontier Research Center funded by the US Department of Energy, Office of Basic Energy Sciences under Award Number DE-SC0001089. This paper benefited from discussions with E.S. Ilton, KM. Rosso, and J. Matthiesen. NR 92 TC 4 Z9 4 U1 5 U2 55 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2013 VL 434 IS 1-3 BP 422 EP 433 DI 10.1016/j.jnucmat.2011.09.003 PG 12 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA 101CE UT WOS:000315752000055 ER PT J AU Alicea-Velazquez, NL Jakoncic, J Boggon, TJ AF Alicea-Velazquez, Nilda L. Jakoncic, Jean Boggon, Titus J. TI Structure-guided studies of the SHP-1/JAK1 interaction provide new insights into phosphatase catalytic domain substrate recognition SO JOURNAL OF STRUCTURAL BIOLOGY LA English DT Article DE Phosphatase; Cytokine signaling; Protein-protein interaction; Crystal structure; JAK-STAT; PTP1B ID PROTEIN-TYROSINE PHOSPHATASES; CRYSTAL-STRUCTURE; INSULIN-RECEPTOR; 1B; SPECIFICITY; COMPLEX; KINASE; PHOSPHORYLATION; SYSTEM; CELLS AB SHP-1 (PTPN6) is a member of the SHP sub-family of protein tyrosine phosphatases and plays a critical role in the regulation of the JAK/STAT signaling pathway. Previous studies suggested that SHP-1 contains a PTP1B-like second phosphotyrosine pocket that allows for binding of tandem phosphotyrosine residues, such as those found in the activation loop of JAK kinases. To discover the structural nature of the interaction between SHP-1 and the JAK family member, JAK1, we determined the 1.8 angstrom co-crystal structure of the SHP-1 catalytic domain and a JAK1-derived substrate peptide. This structure reveals electron density for only one bound phosphotyrosine residue. To investigate the role of the predicted second site pocket we determined the structures of SHP-1 in complex with phosphate and sulfate to 1.37 angstrom and 1.7 angstrom, respectively, and performed anomalous scattering experiments for a selenate-soaked crystal. These crystallographic data suggest that SHP-1 does not contain a PTP1B-like second site pocket. This conclusion is further supported by analysis of the relative dephosphorylation and binding affinities of mono- and tandem-phosphorylated peptide substrates. The crystal structures instead indicate that SHP-1 contains an extended C-terminal helix alpha 2' incompatible with the predicted second phosphotyrosine binding site. This study suggests that SHP-1 defines a new category of PTP1B-like protein tyrosine phosphatases with a hindered second phosphotyrosine pocket. (c) 2013 Elsevier Inc. All rights reserved. C1 [Alicea-Velazquez, Nilda L.; Boggon, Titus J.] Yale Univ, Dept Pharmacol, Sch Med, New Haven, CT 06520 USA. [Jakoncic, Jean] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA. RP Boggon, TJ (reprint author), Yale Univ, Dept Pharmacol, Sch Med, 333 Cedar St,SHM B-31 6A, New Haven, CT 06520 USA. EM titus.boggon@yale.edu FU NIH [R01 AI075133, R01 AI075133-S1] FX We thank Ewa Folta-Stogniew, Amy Stiegler, Vivian Stojanoff, Anton Bennett, Elias Lolis, Ben Turk and Yang Deng. Beamline X6A at the National Synchrotron Light Source at the Brookhaven National Laboratory and the Northeastern Collaborative Access Team (NE-CAT) facility at the Advanced Photon Source at Argonne National Laboratory are thanked. Work funded by NIH grant R01 AI075133 (TJB) and Diversity Supplement R01 AI075133-S1. NR 36 TC 3 Z9 4 U1 0 U2 6 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1047-8477 J9 J STRUCT BIOL JI J. Struct. Biol. PD MAR PY 2013 VL 181 IS 3 BP 243 EP 251 DI 10.1016/j.jsb.2012.12.009 PG 9 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA 098LA UT WOS:000315549600005 PM 23296072 ER PT J AU Merkley, ED Baker, ES Crowell, KL Orton, DJ Taverner, T Ansong, C Ibrahim, YM Burnet, MC Cort, JR Anderson, GA Smith, RD Adkins, JN AF Merkley, Eric D. Baker, Erin S. Crowell, Kevin L. Orton, Daniel J. Taverner, Thomas Ansong, Charles Ibrahim, Yehia M. Burnet, Meagan C. Cort, John R. Anderson, Gordon A. Smith, Richard D. Adkins, Joshua N. TI Mixed-Isotope Labeling with LC-IMS-MS for Characterization of Protein-Protein Interactions by Chemical Cross-Linking SO JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY LA English DT Article DE Cross-linking; Proteins; Cross-linked peptides; Ionmobility spectrometry; Mass Spectrometry; Liquid chromatography; Drift time; Protein structure; Heavy isotope labeling ID FLIGHT MASS-SPECTROMETRY; LINKED PEPTIDES; NMR STRUCTURE; IDENTIFICATION; THROUGHPUT; DIGESTS; SAMPLES; ESTERS AB Chemical cross-linking of proteins followed by proteolysis and mass spectrometric analysis of the resulting cross-linked peptides provides powerful insight into the quaternary structure of protein complexes. Mixed-isotope cross-linking (a method for distinguishing intermolecular cross-links) was coupled with liquid chromatography, ion mobility spectrometry and mass spectrometry (LC-IMS-MS) to provide an additional separation dimension to the traditional cross-linking approach. This method produced multiplet m/z peaks that are aligned in the IMS drift time dimension and serve as signatures of intermolecular cross-linked peptides. We developed an informatics tool to use the amino acid sequence information inherent in the multiplet spacing for accurate identification of the cross-linked peptides. Because of the separation of cross-linked and non-cross-linked peptides in drift time, our LC-IMS-MS approach was able to confidently detect more intermolecular cross-linked peptides than LC-MS alone. C1 [Merkley, Eric D.; Baker, Erin S.; Crowell, Kevin L.; Orton, Daniel J.; Ansong, Charles; Ibrahim, Yehia M.; Burnet, Meagan C.; Cort, John R.; Anderson, Gordon A.; Smith, Richard D.; Adkins, Joshua N.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Taverner, Thomas] Mango Solut, Chippenham SN14 0GB, Wilts, England. RP Adkins, JN (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM joshua.adkins@pnnl.gov RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Adkins, Joshua/0000-0003-0399-0700; Merkley, Eric/0000-0002-5486-4723 FU National Institute of General Medical Sciences (NIGMS) [GM094623]; National Institute of Allergy and Infectious Diseases [IAA Y1-AI-8401-01]; NIGMS [8 P41 GM103493-10]; US Department of Energy/Office of Biological and Environmental Research (DOE/BER) FX The authors thank Dr. Gaetano Montelione and the NESG for providing the plasmid construct for expressing SrfN/STM0082 and the mixture of unlabeled and 13C, 15N-labeled SO_2176, Dr. Sam Payne and Dr. Gordon Slysz for helpful discussions, and Dr. Abdullah Kahraman for assistance with the Xwalk program. This research was supported by the National Institute of General Medical Sciences (NIGMS grant GM094623). SrfN protein was produced in a project funded by the National Institute of Allergy and Infectious Diseases (IAA Y1-AI-8401-01). The work used instrumentation and capabilities developed with support from the NIGMS grant 8 P41 GM103493-10, and the US Department of Energy/Office of Biological and Environmental Research (DOE/BER). This work was performed in EMSL, a DOE/BER National Scientific User Facility located at PNNL in Richland, Washington. NR 30 TC 14 Z9 15 U1 2 U2 50 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1044-0305 J9 J AM SOC MASS SPECTR JI J. Am. Soc. Mass Spectrom. PD MAR PY 2013 VL 24 IS 3 BP 444 EP 449 DI 10.1007/s13361-012-0565-x PG 6 WC Biochemical Research Methods; Chemistry, Analytical; Chemistry, Physical; Spectroscopy SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy GA 098AP UT WOS:000315515700016 PM 23423792 ER PT J AU Hollis, KJ Mara, NA Field, RD Wynn, TA Crapps, JM Dickerson, PO AF Hollis, K. J. Mara, N. A. Field, R. D. Wynn, T. A. Crapps, J. M. Dickerson, P. O. TI Bond Characterization of Plasma Sprayed Zirconium on Uranium Alloy by Microcantilever Testing SO JOURNAL OF THERMAL SPRAY TECHNOLOGY LA English DT Article; Proceedings Paper CT International Thermal Spray Conference (ITSC) CY MAY 21-24, 2012 CL Houston, TX DE adhesion testing; adhesive strength; cantilever beam method; finite element modeling; low pressure plasma spray (LPPS); transmission electron microscopy (TEM); Zr-based alloy ID COATINGS AB The future production of low enriched uranium nuclear fuel for test reactors requires a well-adhered diffusion barrier coating of zirconium (Zr) on the uranium/molybdenum (U-Mo) alloy fuel. In this study, the interfacial bond between plasma sprayed Zr coatings and U-Mo fuel was characterized by microcantilever beam testing. Test results revealed the effect of specific flaws such as cracks and pores on the bonding of interfaces with a sampling area of approximately 20 mu m(2). TEM examination showed the Zr/U-Mo interface to contain rows of very fine grains (5-30 nm) with the Zr in contact with UO2. Bond characteristics of plasma sprayed samples were measured that are similar to those of roll bonded samples showing the potential for plasma sprayed Zr coatings to have high bond strength. C1 [Hollis, K. J.; Mara, N. A.; Field, R. D.; Wynn, T. A.; Crapps, J. M.; Dickerson, P. O.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Hollis, KJ (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM kjhollis@lanl.gov RI Mara, Nathan/J-4509-2014; OI Mara, Nathan/0000-0002-9135-4693 NR 9 TC 2 Z9 2 U1 2 U2 16 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1059-9630 J9 J THERM SPRAY TECHN JI J. Therm. Spray Technol. PD MAR PY 2013 VL 22 IS 2-3 BP 233 EP 241 DI 10.1007/s11666-012-9858-7 PG 9 WC Materials Science, Coatings & Films SC Materials Science GA 097BO UT WOS:000315449200021 ER PT J AU Siw, SC Chyu, MK Alvin, MA AF Siw, Sin Chien Chyu, Minking K. Alvin, Mary Anne TI Effects of Pin Detached Space on Heat Transfer in a Rib Roughened Channel SO JOURNAL OF TURBOMACHINERY-TRANSACTIONS OF THE ASME LA English DT Article ID RECTANGULAR CHANNELS; ANGLED RIBS; PARALLEL; ARRAY; ENDWALL; FINS AB An experimental study is performed to investigate the heat transfer characteristics and frictional losses in a rib roughened channel combined with detached pin-fins. The overall channel geometry (W = 76.2 mm, E = 25.4 mm) simulates an internal cooling passage of wide aspect ratio (3: 1) in a gas turbine airfoil. With a given pin diameter, D = 6.35 mm = [1/4] E, three different pin-fin height-to-diameter ratios, H/D = 4, 3, and 2, were examined. Each of these three cases corresponds to a specific pin array geometry of detachment spacing (C) between the pin-tip and one of the endwalls, i.e., C/D = 0, 1, 2, respectively. The rib height-to-channel height ratio is 0.0625. Two newly proposed cross ribs, namely the broken rib and full rib are evaluated in this effort. The broken ribs are positioned in between two consecutive rows of pin-fins, while the full ribs are fully extended adjacent to the pin-fins. The Reynolds number, based on the hydraulic diameter of the unobstructed cross section and the mean bulk velocity, ranges from 10,000 to 25,000. The experiment employs a hybrid technique based on transient liquid crystal imaging to obtain distributions of the local heat transfer coefficient over all of the participating surfaces, including the endwalls and all pin elements. The presence of ribs enhances local heat transfer coefficient on the endwall substantially by approximately 20% to 50% as compared to the neighboring endwall. In addition, affected by the rib geometry, which is a relatively low profile as compared to the overall height of the channel, the pressure loss seems to be insensitive to the presence of the ribs. However, from the overall heat transfer enhancement standpoint, the baseline cases (without ribs) outperform cases with broken ribs or full ribs. [DOI: 10.1115/1.4006567] C1 [Siw, Sin Chien; Chyu, Minking K.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Alvin, Mary Anne] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. RP Siw, SC (reprint author), Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. EM mkchyu@pitt.edu FU National Energy Technology Laboratory [0004000.3.620. 243.001] FX This research effort was performed in support of the National Energy Technology Laboratory under Contract 0004000.3.620. 243.001. The authors wish to thank Mr. Richard Dennis, Turbine Technology Manager, at DOE NETL for his continued support. NR 29 TC 2 Z9 2 U1 0 U2 6 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0889-504X J9 J TURBOMACH JI J. Turbomach.-Trans. ASME PD MAR PY 2013 VL 135 IS 2 AR 021029 DI 10.1115/1.4006567 PG 9 WC Engineering, Mechanical SC Engineering GA 094KB UT WOS:000315260400029 ER PT J AU Knezevic, M Lebensohn, RA Cazacu, O Revil-Baudard, B Proust, G Vogel, SC Nixon, ME AF Knezevic, Marko Lebensohn, Ricardo A. Cazacu, Oana Revil-Baudard, Benoit Proust, Gwenaelle Vogel, Sven C. Nixon, Michael E. TI Modeling bending of alpha-titanium with embedded polycrystal plasticity in implicit finite elements SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Titanium alloys; Crystal plasticity; Texture; Twinning Finite element method; EBSD ID CRYSTALLOGRAPHIC TEXTURE EVOLUTION; ANISOTROPIC RESPONSE; HEXAGONAL MATERIALS; ZIRCONIUM ALLOYS; DEFORMATION; MICROSTRUCTURE; METALS; SIMULATION; SLIP AB An accurate description of the mechanical response of alpha-titanium requires consideration of mechanical anisotropy. In this work we adapt a polycrystal self-consistent model embedded in finite elements to simulate deformation of textured alpha-titanium under quasi-static conditions at room temperature. Monotonic tensile and compressive macroscopic stress-strain curves, electron backscattered diffraction and neutron diffraction data are used to calibrate and validate the model. We show that the model captures with great accuracy the anisotropic strain hardening and texture evolution in the material. Comparisons between predictions and experimental data allow us to elucidate the role that the different plastic deformation mechanisms play in determining microstructure and texture evolution. The polycrystal model, embedded in an implicit finite element code, is then used to simulate geometrical changes in bending experiments of alpha-titanium bars. These predictions, together with results of a macroscopic allotropic elasto-plastic model that accounts for evolving anisotropy, are compared with the experiments. Both models accurately capture the experimentally observed upward shift of the neutral axis as well as the rigidity of the material response along hard-to-deform crystallographic < c > direction. (C) 2012 Elsevier B.V. All rights reserved. C1 [Knezevic, Marko; Lebensohn, Ricardo A.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Cazacu, Oana; Revil-Baudard, Benoit] Univ Florida, Dept Mech & Aerosp Engn, REEF, Shalimar, FL 32539 USA. [Proust, Gwenaelle] Univ Sydney, Sch Civil Engn, Sydney, NSW 2006, Australia. [Vogel, Sven C.] Los Alamos Natl Lab, Los Alamos Neutron Sci Ctr, Los Alamos, NM 87545 USA. [Nixon, Michael E.] USAF, Res Lab, Munit Directorate, Eglin AFB, FL 32542 USA. RP Knezevic, M (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM knezevic@lanl.gov RI Lebensohn, Ricardo/A-2494-2008; Lujan Center, LANL/G-4896-2012; Cazacu, Oana/L-4635-2016; Revil-Baudard, Benoit/L-5576-2016 OI Lebensohn, Ricardo/0000-0002-3152-9105; Cazacu, Oana/0000-0002-2499-9096; Revil-Baudard, Benoit/0000-0001-8682-5035 FU Seaborg Institute; LANL/LDRD Program; U.S. Department of Energy; LANL's Joint DOD/DOE Munitions Technology Program FX M. Knezevic gratefully acknowledges the Seaborg Institute for the Post-Doctoral Fellowship through the LANL/LDRD Program with the U.S. Department of Energy. R.A. Lebensohn acknowledges support from LANL's Joint DOD/DOE Munitions Technology Program. The authors also acknowledge the facilities, and the scientific and technical assistance, of the Australian Microscopy & Microanalysis Research Facility at the Australian Centre for Microscopy and Microanalysis, The University of Sydney, especially Dr. Pat Trimby for his help with the EBSD data collection. NR 34 TC 56 Z9 56 U1 1 U2 30 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD MAR 1 PY 2013 VL 564 BP 116 EP 126 DI 10.1016/j.msea.2012.11.037 PG 11 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA 101AR UT WOS:000315748100017 ER PT J AU Wynn, TA Bhattacharyya, D Hammon, DL Misra, A Mara, NA AF Wynn, T. A. Bhattacharyya, D. Hammon, D. L. Misra, A. Mara, N. A. TI Large strain deformation of bimodal layer thickness Cu/Nb nanolamellar composites SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Electron microscopy; Nanoindentation; Nanostructured materials; Composites; Interfaces; Orientation relationships ID NANOLAYERED COMPOSITES; NANOSCALE MULTILAYERS; THIN-FILMS; NANOINDENTATION; STRENGTH; BEHAVIOR; MICROSTRUCTURE; MECHANISMS; HARDNESS AB Nanolayered composites have garnered much attention due to their ability to withstand deformation to large strains, shock deformation, and irradiation induced microstructural damage. These behaviors have been attributed to high densities of bimetal interfacial content. Although they exhibit yield strengths approaching theoretical limits, multilayered materials with layer thicknesses less than 10 nm have shown limited ductility in rolling. In this study, bimodal 4 nm/40 nm Cu/Nb multilayers are rolled to 30% thickness reduction without the onset of shear instability. The stacking order used allows focus to be drawn specifically to the ductility by the boundary crossing mechanism exhibited in multilayered materials with layer thicknesses below 10 nm. Through the geometric constraint offered by alternating 4 nm and 40 nm layer thickness modes, the onset of localized shear is avoided and the 4 nm layers can be rolled to large strains. Published by Elsevier B.V. C1 [Wynn, T. A.; Hammon, D. L.; Mara, N. A.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Bhattacharyya, D.] ANSTO, Inst Mat Engn, Lucas Heights, NSW 2234, Australia. [Misra, A.; Mara, N. A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. RP Mara, NA (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM namara@lanl.gov RI Mara, Nathan/J-4509-2014; Misra, Amit/H-1087-2012; OI Mara, Nathan/0000-0002-9135-4693 FU DOE, Office of Science, Office of Basic Energy Sciences; Center for Materials at Irradiation and Mechanical Extremes, a DOE/Office of Science, Energy Frontier Research Center; Los Alamos National Security, LLC, for the National Nuclear Security Administration of the US Department of Energy [DE-AC52-06NA25396] FX The authors would like to thank John Hirth and Dick Hoagland for their fruitful discussions. This work was funded by the DOE, Office of Science, Office of Basic Energy Sciences. A portion of the work on deformation processing via roll bonding was supported by the Center for Materials at Irradiation and Mechanical Extremes, a DOE/Office of Science, Energy Frontier Research Center. 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. NR 25 TC 4 Z9 4 U1 2 U2 44 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD MAR 1 PY 2013 VL 564 BP 213 EP 217 DI 10.1016/j.msea.2012.11.114 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA 101AR UT WOS:000315748100030 ER PT J AU Muransky, O Daymond, MR Bhattacharyya, D Zanellato, O Vogel, SC Edwards, L AF Muransky, O. Daymond, M. R. Bhattacharyya, D. Zanellato, O. Vogel, S. C. Edwards, L. TI Load partitioning and evidence of deformation twinning in dual-phase fine-grained Zr-2.5%Nb alloy SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Zr-2.5%Nb; Deformation twinning; Load partitioning; Neutron diffraction; TEM ID NEUTRON-DIFFRACTION; ROOM-TEMPERATURE; STRUCTURAL INTERPRETATION; INTERGRANULAR STRESSES; UNIAXIAL DEFORMATION; TEXTURED ZIRCALOY-2; PLASTIC-DEFORMATION; TOF DIFFRACTOMETER; INTERNAL STRAINS; ZIRCONIUM ALLOYS AB In situ neutron diffraction loading experiments were carried out on a cold-rolled dual-phase (alpha-phase, similar to 10% beta-phase) Zr-2.5%Nb alloy at room temperature. The specimens were cut at different angles from the rolling direction (RD) towards the transverse direction (TD), thus the loading axis changes gradually from the rolling to transverse direction. Due to the strong texture of the studied alloy, and unidirectional nature of deformation twinning, the changing loading direction with respect to initial texture has a significant impact on the collaborative slip-twinning deformation mode in the hexagonal close-packed (hcp) alpha-phase. The present neutron diffraction results provide direct evidence of {1 - 1.2}< 1-1.-1 > "tensile" twins in the alpha-phase of dual-phase Zr-2.5%Nb alloy at room temperature. Additionally, TEM analysis was employed to confirm the presence of "tensile" twins, and determine if other type of twins were present. It is further clear from the neutron diffraction results that applied load is gradually transferred from the plastically softer alpha-phase to the plastically harder beta-phase which acts as a reinforcing phase having a yield strength in the range 750-900 MPa depending on the loading direction. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved. C1 [Muransky, O.; Bhattacharyya, D.; Edwards, L.] ANSTO, Inst Mat Engn, Kirrawee Dc, NSW 2234, Australia. [Daymond, M. R.] Queens Univ, Dept Mech & Mat Engn, Kingston, ON K7L 3N6, Canada. [Zanellato, O.] Cnam UMR 8006, PIMM, F-75013 Paris, France. [Vogel, S. C.] LANL, Los Alamos Sci Ctr, Los Alamos, NM 87545 USA. RP Muransky, O (reprint author), ANSTO, Inst Mat Engn, Locked Bag 2001, Kirrawee Dc, NSW 2234, Australia. EM ondrej.muransky@ansto.gov.au RI Lujan Center, LANL/G-4896-2012; Edwards, Lyndon/D-1916-2013; OI Edwards, Lyndon/0000-0001-7526-6020; Vogel, Sven C./0000-0003-2049-0361; Daymond, Mark/0000-0001-6242-7489 FU ISIS facility, Rutherford Appleton Laboratory in the UK [RB920055]; Office of Basic Energy Sciences, U.S. Department of Energy; DOE [DE-AC52-06NA25396] FX The authors acknowledge the support from the ISIS facility, Rutherford Appleton Laboratory in the UK (proposal no. RB920055) and help by Dr Anna Paradowska. This work has benefited from the use of the Lujan Neutron Scattering Center at LANSCE, which is funded by the Office of Basic Energy Sciences, U.S. Department of Energy. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract No. DE-AC52-06NA25396. NR 34 TC 8 Z9 8 U1 1 U2 29 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD MAR 1 PY 2013 VL 564 BP 548 EP 558 DI 10.1016/j.msea.2012.11.075 PG 11 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA 101AR UT WOS:000315748100068 ER PT J AU Mirocha, J Kirkil, G Bou-Zeid, E Chow, FK Kosovic, B AF Mirocha, Jeff Kirkil, Gokhan Bou-Zeid, Elie Chow, Fotini Katopodes Kosovic, Branko TI Transition and Equilibration of Neutral Atmospheric Boundary Layer Flow in One-Way Nested Large-Eddy Simulations Using the Weather Research and Forecasting Model SO MONTHLY WEATHER REVIEW LA English DT Article ID COMPRESSIBLE TURBULENCE; WRF MODEL; IMPLEMENTATION; STATISTICS AB The Weather Research and Forecasting Model permits finescale large-eddy simulations (LES) to be nested within coarser simulations, an approach that can generate more accurate turbulence statistics and improve other aspects of simulated flows. However, errors are introduced into the finer domain from the nesting methodology. Comparing nested domain, flat-terrain simulations of the neutral atmospheric boundary layer with single-domain simulations using the same mesh, but instead using periodic lateral boundary conditions, reveals the errors contributed to the nested solution from the parent domain and nest interfaces. Comparison of velocity spectra shows good agreement among higher frequencies, but greater power predicted on the nested domain at lower frequencies. Profiles of mean wind speed show significant near-surface deficits near the inflow boundaries, but equilibrate to improved values with distance. Profiles of the vertical flux of x momentum show significant underprediction by the nested domain close to the surface and near the inlet boundaries. While these underpredictions of the stresses, which cause the near-surface velocity deficits, attenuate with distance within the nested domains, significant errors remain throughout. Profiles of the resolved turbulence kinetic energy show considerable deviations from their single-domain values throughout the nested domains. The authors examine the accuracy of these parameters and their sensitivities to the turbulence subfilter stress model, mesh resolution, and grid aspect ratio, and provide guidance to practitioners of nested LES. C1 [Mirocha, Jeff; Kirkil, Gokhan] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Bou-Zeid, Elie] Princeton Univ, Princeton, NJ 08544 USA. [Chow, Fotini Katopodes] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Kosovic, Branko] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. RP Mirocha, J (reprint author), Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, POB 808,L-103, Livermore, CA 94551 USA. EM mirocha2@llnl.gov RI Bou-Zeid, Elie/A-9796-2008; Kirkil, Gokhan/D-8481-2014 OI Bou-Zeid, Elie/0000-0002-6137-8109; FU U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344]; Laboratory Directed Research and Development (LDRD) program; U.S. DOE Office of Energy Efficiency and Renewable Energy; NSF, EBZ [CBET-1058027]; NSF, FKC [ATM-0645784] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) under Contract DE-AC52-07NA27344, and was supported by both the Laboratory Directed Research and Development (LDRD) program, and the U.S. DOE Office of Energy Efficiency and Renewable Energy. NSF funding is acknowledged by EBZ from CBET-1058027 and FKC from ATM-0645784. NR 21 TC 19 Z9 19 U1 1 U2 34 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0027-0644 J9 MON WEATHER REV JI Mon. Weather Rev. PD MAR PY 2013 VL 141 IS 3 BP 918 EP 940 DI 10.1175/MWR-D-11-00263.1 PG 23 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 105BM UT WOS:000316040600004 ER PT J AU Yin, XB Zhang, X AF Yin, Xiaobo Zhang, Xiang TI Unidirectional light propagation at exceptional points SO NATURE MATERIALS LA English DT Editorial Material ID SILICON PHOTONIC CIRCUIT; NON-HERMITIAN HAMILTONIANS; SYMMETRY; CLOAK C1 [Yin, Xiaobo; Zhang, Xiang] Univ Calif Berkeley, NSF, NSEC, Berkeley, CA 94720 USA. [Yin, Xiaobo; Zhang, Xiang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Yin, XB (reprint author), Univ Calif Berkeley, NSF, NSEC, 3112 Etcheverry Hall, Berkeley, CA 94720 USA. EM xiang@berkeley.edu RI Yin, Xiaobo/A-4142-2011; Zhang, Xiang/F-6905-2011 NR 21 TC 36 Z9 36 U1 4 U2 67 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 J9 NAT MATER JI Nat. Mater. PD MAR PY 2013 VL 12 IS 3 BP 175 EP 177 PG 3 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA 100NF UT WOS:000315707200002 PM 23422707 ER PT J AU Curtarolo, S Hart, GLW Nardelli, MB Mingo, N Sanvito, S Levy, O AF Curtarolo, Stefano Hart, Gus L. W. Nardelli, Marco Buongiorno Mingo, Natalio Sanvito, Stefano Levy, Ohad TI The high-throughput highway to computational materials design SO NATURE MATERIALS LA English DT Review ID DENSITY-FUNCTIONAL THEORY; ELECTRONIC BAND-STRUCTURES; AB-INITIO CALCULATIONS; 1ST-PRINCIPLES CALCULATIONS; CRYSTAL-STRUCTURE; 1ST PRINCIPLES; THERMOELECTRIC-MATERIALS; HETEROGENEOUS CATALYSIS; TOPOLOGICAL INSULATORS; BINARY-ALLOYS AB High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. In this Review we provide a current snapshot of this rapidly evolving field, and highlight the challenges and opportunities that lie ahead. C1 [Curtarolo, Stefano; Levy, Ohad] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA. [Curtarolo, Stefano; Levy, Ohad] Duke Univ, Dept Phys, Durham, NC 27708 USA. [Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno; Mingo, Natalio; Sanvito, Stefano; Levy, Ohad] Duke Univ, Ctr Mat Genom, Durham, NC 27708 USA. [Hart, Gus L. W.] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA. [Nardelli, Marco Buongiorno] Univ N Texas, Dept Phys, Denton, TX 76203 USA. [Nardelli, Marco Buongiorno] Univ N Texas, Dept Chem, Denton, TX 76203 USA. [Nardelli, Marco Buongiorno] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. [Mingo, Natalio] CEA Grenoble, LITEN, F-38054 Grenoble 9, France. [Sanvito, Stefano] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland. [Sanvito, Stefano] Trinity Coll Dublin, CRANN, Dublin 2, Ireland. [Levy, Ohad] Nucl Res Ctr Negev, Dept Phys, IL-84190 Beer Sheva, Israel. RP Curtarolo, S (reprint author), Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA. EM stefano@duke.edu OI Buongiorno Nardelli, Marco/0000-0003-0793-5055 FU DOD-ONR [N00014-11-1-0136, N00014-09-1-0921]; Duke University-Center for Materials Genomics; CRANN FX We thank Marco Fornari, Greg Rohrer, Shidong Wang, Kesong Yang, Junkai Xue, Richard Taylor, Camilo Calderon, Cheng-Ing Chia, Omar Knio, Ichiro Takeuchi, Mike Mehl, Harold Stokes, Rodney Forcade, Gerbrand Ceder, Alex Zunger, Wahyu Setyawan and Aleksey Kolmogorov for useful comments. This work was supported in part by DOD-ONR (N00014-11-1-0136, N00014-09-1-0921) and by the Duke University-Center for Materials Genomics. S.S. thanks financial support from CRANN. NR 148 TC 297 Z9 301 U1 78 U2 680 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD MAR PY 2013 VL 12 IS 3 BP 191 EP 201 DI 10.1038/NMAT3568 PG 11 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA 100NF UT WOS:000315707200015 PM 23422720 ER PT J AU Anheier, N AF Anheier, Norm TI Shining a light in uranium enrichment SO NUCLEAR ENGINEERING INTERNATIONAL LA English DT Article C1 Pacific NW Natl Lab, Richland, WA 99352 USA. RP Anheier, N (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. NR 2 TC 0 Z9 0 U1 2 U2 9 PU WILMINGTON PUBL PI SIDCUP PA WILMINGTON HOUSE, MAIDSTONE RD, FOOTS CRAY, SIDCUP DA14 SHZ, KENT, ENGLAND SN 0029-5507 J9 NUCL ENG INT JI Nucl. Eng. Int. PD MAR PY 2013 VL 58 IS 704 BP 14 EP 16 PG 3 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 106PL UT WOS:000316157000004 ER PT J AU Liu, Y Jost, CU Mendez, AJ Stracener, DW Williams, CL Gross, CJ Grzywacz, RK Madurga, M Miernik, K Miller, D Padgett, S Paulauskas, SV Rykaczewski, KP Wolinska-Cichocka, M AF Liu, Y. Jost, C. U. Mendez, A. J., II Stracener, D. W. Williams, C. L. Gross, C. J. Grzywacz, R. K. Madurga, M. Miernik, K. Miller, D. Padgett, S. Paulauskas, S. V. Rykaczewski, K. P. Wolinska-Cichocka, M. TI On-line commissioning of the HRIBF resonant ionization laser ion source SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS LA English DT Article DE Laser ion source; Resonant ionization; Radioactive ion beam; Gallium ID BEAM FACILITY; ISOLDE RILIS; HOT-CAVITY; SPECTROSCOPY; UPGRADE; IGISOL; TESTS; NI; GE AB A highly selective resonant ionization laser ion source has been successfully commissioned at the Holifield Radioactive Ion Beam Facility, Oak Ridge National Laboratory, for the production of pure beams of short-lived nuclei for spectroscopic studies. The laser ion source provided beams of neutron-rich Ga isotopes to the Low-energy Radioactive Ion Beam Spectroscopy Station for beta decay measurements. The radioactive Ga isotopes were produced by 50-MeV proton induced fission of U-238 and ionized by laser radiation using a two-step resonant ionization scheme. Isobarically pure Ga-83, Ga-85, and Ga-88 beams were delivered to the experiment at approximate rates of 12,000 ions/s, 100 ions/s, and 3 ions/s, respectively. (c) 2013 Elsevier B.V. All rights reserved. C1 [Liu, Y.; Jost, C. U.; Mendez, A. J., II; Stracener, D. W.; Williams, C. L.; Gross, C. J.; Grzywacz, R. K.; Miernik, K.; Rykaczewski, K. P.; Wolinska-Cichocka, M.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [Grzywacz, R. K.; Madurga, M.; Miller, D.; Padgett, S.; Paulauskas, S. V.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Wolinska-Cichocka, M.] Oak Ridge Associated Univ, Oak Ridge, TN 37833 USA. RP Liu, Y (reprint author), Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. EM liuy@ornl.gov RI Miller, David/B-5372-2012; OI Miller, David/0000-0002-0426-974X; Paulauskas, Stanley/0000-0002-6479-4626 FU U.S. Department of Energy, Office of Nuclear Physics [DE-AC05-00OR22725]; UT-Battelle, LLC; National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE [DE-FG52-08NA28552]; Office of Nuclear Physics, U.S. Department of Energy [DE-FG02-96ER40983] FX We gratefully acknowledge the hard work by the operations staff of HRIBF in delivering the high intensity proton beams. This work is supported by the U.S. Department of Energy, Office of Nuclear Physics, under contract number DE-AC05-00OR22725 with UT-Battelle, LLC, and sponsored in part by the National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE Cooperative Agreement No. DE-FG52-08NA28552 and Office of Nuclear Physics, U.S. Department of Energy under contract DE-FG02-96ER40983. NR 48 TC 13 Z9 13 U1 1 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-583X J9 NUCL INSTRUM METH B JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms PD MAR 1 PY 2013 VL 298 BP 5 EP 12 DI 10.1016/j.nimb.2012.12.041 PG 8 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Atomic, Molecular & Chemical; Physics, Nuclear SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA 105CM UT WOS:000316043200002 ER PT J AU Engle, JW Birnbaum, ER Nortier, FM Rau, JA John, KD Trellue, HR AF Engle, J. W. Birnbaum, E. R. Nortier, F. M. Rau, J. A. John, K. D. Trellue, H. R. TI Purification of (PU)-P-242 by irradiation with thermal neutrons SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS LA English DT Article DE Plutonium-242; Reactor; Neutron irradiation; Burnup; MCNP6; CINDER90; ORIGEN2; Monteburns; HIFR; MITR; ATR AB The feasibility of purifying a radioisotopically impure sample of Pu-242 using neutron irradiation to "burn up" the plutonium isotopic contaminants Pu-238,Pu-239,Pu-240,Pu-241 is investigated. A starting point of 95% Pu-242 is assumed, and different neutron energy spectra, fluxes, and irradiation periods representative of the conditions found at available reactors in North America were assessed with Monte Carlo simulation methods to predict the maximum obtainable enrichment of Pu-242. Calculations indicate that radioisotopic purities of Pu-242 in excess of 99.5% are achievable with neutron fluxes at Oak Ridge National Laboratory's High Flux Isotope Reactor, pointing encouragingly to experimental verification of these estimates. (c) 2013 Elsevier B.V. All rights reserved. C1 [Engle, J. W.; Birnbaum, E. R.; Nortier, F. M.; Rau, J. A.; John, K. D.; Trellue, H. R.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Engle, JW (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM jwengle@lanl.gov; trellue@lanl.gov RI Engle, Jonathan/D-7734-2012; OI Engle, Jonathan W/0000-0002-3399-7228; John, Kevin/0000-0002-6181-9330 NR 10 TC 0 Z9 0 U1 0 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-583X J9 NUCL INSTRUM METH B JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms PD MAR 1 PY 2013 VL 298 BP 70 EP 75 DI 10.1016/j.nimb.2012.12.044 PG 6 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Atomic, Molecular & Chemical; Physics, Nuclear SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA 105CM UT WOS:000316043200011 ER PT J AU Mitri, FG AF Mitri, F. G. TI Vector wave analysis of an electromagnetic high-order Bessel vortex beam of fractional type alpha (vol 36, pg 606, 2011) SO OPTICS LETTERS LA English DT Correction AB The theoretical magnitude cross-sectional profiles for the electric and magnetic field components of a high-order Bessel vortex beam of fractional type a presented in Figs. 1 and 2 in [Opt. Lett. 36, 606 (2011)] are amended. Corrected computational plots that should replace the earlier ones are provided herein. (C) 2013 Optical Society of America C1 Los Alamos Natl Lab, Acoust & Sensors Technol Team, Los Alamos, NM 87545 USA. RP Mitri, FG (reprint author), Los Alamos Natl Lab, Acoust & Sensors Technol Team, MPA 11,MS D429, Los Alamos, NM 87545 USA. EM mitri@lanl.gov NR 1 TC 5 Z9 6 U1 0 U2 8 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 0146-9592 J9 OPT LETT JI Opt. Lett. PD MAR 1 PY 2013 VL 38 IS 5 BP 615 EP 615 PG 1 WC Optics SC Optics GA 099EI UT WOS:000315602600006 ER PT J AU Watts, MR Sun, J DeRose, C Trotter, DC Young, RW Nielson, GN AF Watts, Michael R. Sun, Jie DeRose, Christopher Trotter, Douglas C. Young, Ralph W. Nielson, Gregory N. TI Adiabatic thermo-optic Mach-Zehnder switch SO OPTICS LETTERS LA English DT Article ID SILICON-ON-INSULATOR; RESONATORS AB In this Letter, we propose and demonstrate a high-speed and power-efficient thermo-optic switch using an adiabatic bend with a directly integrated silicon heater to minimize the heat capacity and therein maximize the performance of the thermo-optic switch. A rapid, tau = 2.4 mu s thermal time constant and a low electrical power consumption of P-pi = 12.7 mW/pi-phase shift were demonstrated representing a P-pi tau product of only 30.5 mW.mu s in a compact device with a phase shifter of only similar to 10 mu m long. (c) 2013 Optical Society of America C1 [Watts, Michael R.; Sun, Jie] MIT, Elect Res Lab, Cambridge, MA 02139 USA. [DeRose, Christopher; Trotter, Douglas C.; Young, Ralph W.; Nielson, Gregory N.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Watts, MR (reprint author), MIT, Elect Res Lab, Cambridge, MA 02139 USA. EM mwatts@mit.edu RI Sun, Jie/B-9394-2013 FU Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration [DEAC04-94AL85000] 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 DEAC04-94AL85000. NR 12 TC 62 Z9 63 U1 7 U2 33 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 0146-9592 J9 OPT LETT JI Opt. Lett. PD MAR 1 PY 2013 VL 38 IS 5 BP 733 EP 735 PG 3 WC Optics SC Optics GA 099EI UT WOS:000315602600046 PM 23455281 ER PT J AU Fu, EG Wang, H Carter, J Shao, L Wang, YQ Zhang, X AF Fu, E. G. Wang, H. Carter, J. Shao, Lin Wang, Y. Q. Zhang, X. TI Fluence-dependent radiation damage in helium (He) ion-irradiated Cu/V multilayers SO PHILOSOPHICAL MAGAZINE LA English DT Article DE multilayer thin films; transmission electron microscopy (TEM); nanoindentation; radiation damage ID MECHANICAL PROPERTY CHANGE; GAS-BUBBLE SUPERLATTICE; NANOSTRUCTURED MATERIALS; POLYCRYSTALLINE METALS; STAINLESS-STEELS; DEFECTS; EVOLUTION; COPPER; DISLOCATIONS; ACCUMULATION AB We have explored the capacity of Cu/V interfaces to absorb helium ion radiation-induced defects spanning a peak damage range of 0.618 displacements per atom (dpa). The study provides evidence of alleviated nucleation of He bubbles in the multilayer films from Cu/V 50nm to Cu/V 2.5nm. Layer interfaces are retained in all irradiated specimens. Peak bubble density increases monotonically with fluence, and is lower in multilayers with smaller individual layer thickness. Radiation hardening decreases with decreasing layer thickness and appears to reach saturation upon peak radiation damage of 6dpa. Size- and fluence-dependent radiation damage in multilayers is discussed. C1 [Fu, E. G.; Zhang, X.] Texas A&M Univ, Dept Mech Engn, Mat Sci & Engn Program, College Stn, TX 77843 USA. [Fu, E. G.; Wang, Y. Q.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Wang, H.] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA. [Carter, J.; Shao, Lin] Texas A&M Univ, Dept Nucl Engn, Mat Sci & Engn Program, College Stn, TX 77843 USA. RP Zhang, X (reprint author), Texas A&M Univ, Dept Mech Engn, Mat Sci & Engn Program, College Stn, TX 77843 USA. EM zhangx@tamu.edu RI Wang, Haiyan/P-3550-2014 OI Wang, Haiyan/0000-0002-7397-1209 FU US Army Research Office - Materials Science Division [W911NF-09-1-0223]; National Science Foundation (US) [CMMI-0846835]; Center for Integrated Nanotechnologies, a US Department of Energy nanosciences user center FX We acknowledge financial support by US Army Research Office - Materials Science Division, under contract no. W911NF-09-1-0223. JC and LS thank the support by National Science Foundation (US) under grant no. CMMI-0846835. The work was partially supported by Center for Integrated Nanotechnologies, a US Department of Energy nanosciences user center jointly operated by Los Alamos and Sandia National Laboratories. The authors acknowledge discussions with Dr J.P. Hirth and Dr A. Misra. We also thank K. Baldwin for his assistance in sputtering deposition of multilayers. The use of microscopes at the Microscopy and Imaging Center at Texas A&M University is also acknowledged. NR 45 TC 14 Z9 14 U1 2 U2 39 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PD MAR 1 PY 2013 VL 93 IS 8 BP 883 EP 898 DI 10.1080/14786435.2012.735773 PG 16 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 105XA UT WOS:000316104800002 ER PT J AU Chen, M Esarey, E Geddes, CGR Schroeder, CB Plateau, GR Bulanov, SS Rykovanov, S Leemans, WP AF Chen, M. Esarey, E. Geddes, C. G. R. Schroeder, C. B. Plateau, G. R. Bulanov, S. S. Rykovanov, S. Leemans, W. P. TI Modeling classical and quantum radiation from laser-plasma accelerators SO PHYSICAL REVIEW SPECIAL TOPICS-ACCELERATORS AND BEAMS LA English DT Article ID ELECTRON-BEAMS; WAKEFIELD ACCELERATOR; THOMSON SCATTERING; X-RAYS; PULSES; INJECTION; DRIVEN; IONIZATION; CODE AB The development of models and the "Virtual Detector for Synchrotron Radiation" (VDSR) code that accurately describe the production of synchrotron radiation are described. These models and code are valid in the classical and linear (single-scattering) quantum regimes and are capable of describing radiation produced from laser-plasma accelerators (LPAs) through a variety of mechanisms including betatron radiation, undulator radiation, and Thomson/Compton scattering. Previous models of classical synchrotron radiation, such as those typically used for undulator radiation, are inadequate in describing the radiation spectra from electrons undergoing small numbers of oscillations. This is due to an improper treatment of a mathematical evaluation at the end points of an integration that leads to an unphysical plateau in the radiation spectrum at high frequencies, the magnitude of which increases as the number of oscillation periods decreases. This is important for betatron radiation from LPAs, in which the betatron strength parameter is large but the number of betatron periods is small. The code VDSR allows the radiation to be calculated in this regime by full integration over each electron trajectory, including end-point effects, and this code is used to calculate betatron radiation for cases of experimental interest. Radiation from Thomson scattering and Compton scattering is also studied with VDSR. For Thomson scattering, radiation reaction is included by using the Sokolov method for the calculation of the electron dynamics. For Compton scattering, quantum recoil effects are considered in VDSR by using Monte Carlo methods. The quantum calculation has been benchmarked with the classical calculation in a classical regime. DOI: 10.1103/PhysRevSTAB.16.030701 C1 [Chen, M.; Esarey, E.; Geddes, C. G. R.; Schroeder, C. B.; Plateau, G. R.; Rykovanov, S.; Leemans, W. P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, LOASIS Program, Berkeley, CA 94720 USA. [Chen, M.] Shanghai Jiao Tong Univ, Minist Educ, Key Lab Laser Plasmas, Shanghai 200240, Peoples R China. [Chen, M.] Shanghai Jiao Tong Univ, Dept Phys, Shanghai 200240, Peoples R China. [Bulanov, S. S.; Leemans, W. P.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Plateau, G. R.] Ecole Polytech, F-91128 Palaiseau, France. RP Chen, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, LOASIS Program, Berkeley, CA 94720 USA. RI Chen, Min/A-9955-2010; OI Chen, Min/0000-0002-4290-9330; Schroeder, Carl/0000-0002-9610-0166 FU Department of Energy, National Nuclear Security Administration, DNN RD, DTRA; Office of Science, Office of High Energy Physics [DE-AC02-05CH11231]; National Science Foundation of China [11205101] FX This work was supported by the Department of Energy, National Nuclear Security Administration, DNN R&D, DTRA, and by the Office of Science, Office of High Energy Physics under Contract No. DE-AC02-05CH11231, and the National Science Foundation of China (Grant No. 11205101). M. C. acknowledges helpful discussions with Alexander Thomas at University of Michigan for the classical radiation calculation, and C. C. Sun at LBNL for the quantum radiation calculation. NR 46 TC 22 Z9 22 U1 2 U2 46 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 1098-4402 J9 PHYS REV SPEC TOP-AC JI Phys. Rev. Spec. Top.-Accel. Beams PD MAR 1 PY 2013 VL 16 IS 3 AR 030701 DI 10.1103/PhysRevSTAB.16.030701 PG 14 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA 103EX UT WOS:000315899000001 ER PT J AU Piehowski, PD Petyuk, VA Sandoval, JD Burnum, KE Kiebel, GR Monroe, ME Anderson, GA Camp, DG Smith, RD AF Piehowski, Paul D. Petyuk, Vladislav A. Sandoval, John D. Burnum, Kristin E. Kiebel, Gary R. Monroe, Matthew E. Anderson, Gordon A. Camp, David G., II Smith, Richard D. TI STEPS: A grid search methodology for optimized peptide identification filtering of MS/MS database search results SO PROTEOMICS LA English DT Article DE Bioinformatics; Mass spectrometry; Optimization; Peptide identification; PSM filtering ID TANDEM MASS-SPECTRA; SPECTROMETRY-BASED PROTEOMICS; PROTEIN IDENTIFICATIONS; DECOY DATABASES; SOFTWARE TOOL; ACCURACY; RATES AB For bottom-up proteomics, there are wide variety of database-searching algorithms in use for matching peptide sequences to tandem MS spectra. Likewise, there are numerous strategies being employed to produce a confident list of peptide identifications from the different search algorithm outputs. Here we introduce a grid-search approach for determining optimal database filtering criteria in shotgun proteomics data analyses that is easily adaptable to any search. Systematic Trial and Error Parameter Selection-referred to as STEPS-utilizes user-defined parameter ranges to test a wide array of parameter combinations to arrive at an optimal parameter set for data filtering, thus maximizing confident identifications. The benefits of this approach in terms of numbers of true-positive identifications are demonstrated using datasets derived from immunoaffinity-depleted blood serum and a bacterial cell lysate, two common proteomics sample types. C1 Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Smith, RD (reprint author), Pacific NW Natl Lab, POB 999,MSIN K8-98, Richland, WA 99352 USA. EM dick.smith@pnnl.gov RI Piehowski, Paul/B-1108-2011; Smith, Richard/J-3664-2012; Burnum, Kristin/B-1308-2011; OI Smith, Richard/0000-0002-2381-2349; Burnum, Kristin/0000-0002-2722-4149; Petyuk, Vladislav/0000-0003-4076-151X; Piehowski, Paul/0000-0001-5108-2227 FU NIH [P01 DA026134]; NIH NCRR P41 Biomedical Technology Research Center for Proteomics [RR018522]; U.S. Department of Energy's (DOE) Office of Biological and Environmental Research (OBER); U.S. Department of Energy's Office of Biological and Environmental Research and located at PNNL; DOE [DE-AC05-76RL01830] FX This work was supported by NIH grant P01 DA026134 (to RDS). The software and STEPS methodology were developed in the NIH NCRR P41 Biomedical Technology Research Center for Proteomics (RR018522 to RDS). Portions of this research were supported by the U.S. Department of Energy's (DOE) Office of Biological and Environmental Research (OBER) Pan-omics program. This research was performed at the W.R. Wiley Environmental Molecular Science Laboratory (a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research and located at PNNL). Pacific Northwest National Laboratory is a multiprogram national laboratory operated by Battelle for the DOE under Contract DE-AC05-76RL01830. The authors gratefully acknowledge Nancy Colton and Dr. Samuel Payne for critical reading of the manuscript. NR 23 TC 10 Z9 10 U1 1 U2 16 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1615-9853 J9 PROTEOMICS JI Proteomics PD MAR PY 2013 VL 13 IS 5 BP 766 EP 770 DI 10.1002/pmic.201200096 PG 5 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 104CK UT WOS:000315967000006 PM 23303698 ER PT J AU Boroda, R Matmon, A Amit, R Haviv, I Porat, N Rood, D Eyal, Y Enzel, Y AF Boroda, Ronen Matmon, Ari Amit, Rivka Haviv, Itai Porat, Naomi Rood, Dylan Eyal, Yehuda Enzel, Yehuda CA ASTERTeam TI Long-term talus flatirons formation in the hyperarid northeastern Negev, Israel SO QUATERNARY RESEARCH LA English DT Article DE Talus flatirons; Landscape evolution; Hillslope; Cosmogenic nuclides; Numerical modeling; OSL; Hyperarid desert; Slope processes; Negev; Pleistocene ID COSMOGENIC NUCLIDES; EXTREME DESERTS; EROSION RATES; EXPOSURE AGES; REG SOILS; BE-10; AL-26; QUATERNARY; SEDIMENT; SURFACES AB Colluvial sediments of talus relicts ("talus flatirons") around mesas preserve a record that sheds light on slope-forming processes at temporal scales >10(3) yr. The sedimentology and soil stratigraphy of two groups of talus flatirons in the northeastern hyperarid Negev desert reveal four deposition events in the younger talus and at least two in the older one. Numerical modeling of high-resolution Be-10 depth profiles suggests that these taluses were deposited during the middle Pleistocene; the younger talus group first depositional event occurred at 551 (+80)(-142) ka and its abandonment occurred at 270 (+17)(-38) ka. The abandonment of the older talus group and stabilization of its surface occurred at 497 (+176)(-114) ka. These ages indicate that the development of the studied talus sequence is not specifically associated with Pleistocene glacial-interglacial cycles. The Be-10 modeled concentrations indicate significant differences in the average inheritance of talus flatirons of different groups. These differences can be attributed to variability in the transport distance and duration of gravel exposure during transport but could also reflect some temporal variability in cliff retreat. Our results also demonstrate that talus slopes in hyperarid areas, despite their steepness, can store sediment for long periods (similar to 500 ka) and thus constitute a valuable archive. (c) 2012 University of Washington. Published by Elsevier Inc. All rights reserved. C1 [Boroda, Ronen; Amit, Rivka; Porat, Naomi] Geol Survey Israel, IL-95501 Jerusalem, Israel. [Boroda, Ronen; Haviv, Itai; Eyal, Yehuda] Ben Gurion Univ Negev, Dept Geol & Environm Sci, IL-84105 Beer Sheva, Israel. [Matmon, Ari; Enzel, Yehuda] Hebrew Univ Jerusalem, Fredy & Nadine Herrmann Inst Earth Sci, IL-91904 Jerusalem, Israel. [ASTERTeam] Aix Marseille Univ, CEREGE, UMR CNRS 6635, F-13545 Aix En Provence 4, France. [Rood, Dylan] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Boroda, R (reprint author), Ben Gurion Univ Negev, Dept Geol & Environm Sci, IL-84105 Beer Sheva, Israel. EM Boroda@post.bgu.ac.il FU Israel Science Foundation grant [146/08]; United States-Israel Binational Science Foundation grant [2006-221]; U.S. Army Research Office grant [DAAD19-03-1-0159] FX This research was supported by the Israel Science Foundation grant 146/08, the United States-Israel Binational Science Foundation grant 2006-221 and the U.S. Army Research Office grant (DAAD19-03-1-0159). We thank Y. Rephael and A. Muskin for field assistance, Y. Nahmias and S. Mazeh for lab assistance, N. Teutsch for performing the ICP-OES analysis, A Boroda for figure editing, and E. Morin, M. Tsaserski and Y. Amiel for fruitful discussion. We thank K Nichols, L McFadden, B. Harrison, R. Braucher, and A Gillespie for their thoughtful comments that significantly improved this paper. NR 66 TC 4 Z9 4 U1 0 U2 11 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0033-5894 J9 QUATERNARY RES JI Quat. Res. PD MAR PY 2013 VL 79 IS 2 BP 256 EP 267 DI 10.1016/j.yqres.2012.11.012 PG 12 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA 101EJ UT WOS:000315757700014 ER PT J AU Scott, BR Hutt, J Lin, Y Padilla, MT Gott, KM Potter, CA AF Scott, B. R. Hutt, J. Lin, Y. Padilla, M. T. Gott, K. M. Potter, C. A. TI Biological microdosimetry based on radiation cytotoxicity data SO RADIATION PROTECTION DOSIMETRY LA English DT Article ID HIT-SIZE; DISTRIBUTIONS AB Researchers in the field of radiation microdosimetry have attempted to explain the relative biological effectiveness (RBE) of different ionising photon radiation sources on the basis of the singly stochastic, microdose metric lineal energy y, which only addresses physical stochasticity related to energy (?) deposition via single events in the critical targets (cell nuclei assumed here). Biological stochasticity related to variable nuclei geometries and cell orientations (relative to the incoming radiation) is usually not addressed. Here a doubly stochastic microdose metric, the single-event hit size q (?/T), is introduced which allows the track length T to be stochastic. The new metric is used in a plausible model of metabolic-activity-based in vitro cytotoxicity of low-dose ionising photon radiation. The cytotoxicity model has parameters E{q} (average single-event hit size with q assumed to be exponentially distributed) and E{}, which is the average value of the cellular response parameter . E{} is referred to as the biological signature and it is independent of q. Only E{q} is needed for determination of RBE. The model is used to obtain biological-microdosimetry-based q spectra for 320-kV X-rays and Cs-137 gamma rays and the related RBE for cytotoxicity. The spectra are similar to published lineal energy y spectra for 200-kV X-rays and Co-60 gamma rays for 1-m biological targets. C1 [Scott, B. R.; Hutt, J.; Lin, Y.; Padilla, M. T.; Gott, K. M.] Lovelace Resp Res Inst, Albuquerque, NM USA. [Potter, C. A.] Sandia Natl Labs, Albuquerque, NM USA. RP Scott, BR (reprint author), Lovelace Resp Res Inst, Albuquerque, NM USA. EM bscott@lrri.org FU Office of Science (BER), U.S. Department of Energy [DE-FG02-09ER64783]; [SL11-RadBio-PD13] FX This work was performed under project number SL11-RadBio-PD13 and with partial support from the Office of Science (BER), U.S. Department of Energy, grant no. DE-FG02-09ER64783. NR 14 TC 1 Z9 2 U1 0 U2 3 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0144-8420 J9 RADIAT PROT DOSIM JI Radiat. Prot. Dosim. PD MAR PY 2013 VL 153 IS 4 BP 417 EP 424 DI 10.1093/rpd/ncs133 PG 8 WC Environmental Sciences; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA 099TU UT WOS:000315645900003 PM 22869817 ER PT J AU Kiyanda, CB Higgins, AJ AF Kiyanda, C. B. Higgins, A. J. TI Photographic investigation into the mechanism of combustion in irregular detonation waves SO SHOCK WAVES LA English DT Article DE Detonation; Irregular; Schlieren; Induction time; Cellular structure ID GASEOUS DETONATIONS; TRANSITION; GAS AB Irregular detonations are supersonic combustion waves in which the inherent multi-dimensional structure is highly variable. In such waves, it is questionable whether auto-ignition induced by shock compression is the only combustion mechanism present. Through the use of high-speed schlieren and self-emitted light photography, the velocity of the different components of detonation waves in a mixture is analyzed. The observed burn-out of unreacted pockets is hypothesized to be due to turbulent combustion. C1 [Kiyanda, C. B.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Higgins, A. J.] McGill Univ, Montreal, PQ, Canada. RP Kiyanda, CB (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87544 USA. EM cbk@lanl.gov; andrew.higgins@mcgill.ca RI Higgins, Andrew/B-1947-2008 FU National Science and Engineering Research Council of Canada (NSERC) FX Support from the National Science and Engineering Research Council of Canada (NSERC) was provided. Unlimited Release LA-UR-12-20755. NR 26 TC 5 Z9 5 U1 2 U2 17 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0938-1287 EI 1432-2153 J9 SHOCK WAVES JI Shock Waves PD MAR PY 2013 VL 23 IS 2 BP 115 EP 130 DI 10.1007/s00193-012-0413-8 PG 16 WC Mechanics SC Mechanics GA 099PG UT WOS:000315633100002 ER PT J AU Borg, JP Vogler, TJ AF Borg, J. P. Vogler, T. J. TI Rapid compaction of granular material: characterizing two- and three-dimensional mesoscale simulations SO SHOCK WAVES LA English DT Article DE Shock compaction; Granular materials; Mesoscale simulations; Ceramics; Porosity ID DIRECT NUMERICAL-SIMULATION; SHOCK-WAVE PROPAGATION; DYNAMIC COMPACTION; COPPER-POWDER; POROUS MATERIALS; STRAIN RATES; COMPRESSION; CONSOLIDATION; COMPOSITES; DISCRETE AB There have been a variety of numeric and experimental studies investigating the dynamic compaction behavior of heterogeneous materials, including loose dry granular materials. Mesoscale simulations have been used to determine averaged state variables such as particle velocity or stress, where multiple simulations are capable of mapping out a shock Hugoniot. Due to the computational expense of these simulations, most investigators have limited their approach to two-dimensional formulations. In this work we explore the differences between two- and three-dimensional simulations, as well as investigating the effect of stiction and sliding grain-on-grain contact laws on the dynamic compaction of loose dry granular materials. This work presents both averaged quantities as well as distributions of stress, velocity and temperature. The overarching results indicate that, with careful consideration, two- and three-dimensional simulations do result in similar averaged quantities, though differences in their distributions exist. These include differences in the extreme states achieved in the materials. C1 [Borg, J. P.] Marquette Univ, Dept Mech Engn, Milwaukee, WI 53233 USA. [Vogler, T. J.] Sandia Natl Labs, Livermore, CA 94551 USA. RP Borg, JP (reprint author), Marquette Univ, Dept Mech Engn, 1515 W Wisconsin Ave, Milwaukee, WI 53233 USA. EM john.borg@mu.edu; tjvogle@sandia.gov 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 62 TC 8 Z9 8 U1 3 U2 30 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0938-1287 J9 SHOCK WAVES JI Shock Waves PD MAR PY 2013 VL 23 IS 2 BP 153 EP 176 DI 10.1007/s00193-012-0423-6 PG 24 WC Mechanics SC Mechanics GA 099PG UT WOS:000315633100005 ER PT J AU Li, CY Yu, ZH Liu, HZ Lu, TQ AF Li, C. Y. Yu, Z. H. Liu, H. Z. Lu, T. Q. TI High pressure and high temperature in situ X-ray diffraction study on the structural stability of tantalum disilicide SO SOLID STATE COMMUNICATIONS LA English DT Article DE Intermetallic compounds; Crystal structure and symmetry; Phase transitions; High temperature and high pressure ID TRANSITION-METAL DISILICIDES; ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; PHASE-TRANSITION; SILICIDES; TASI2; C40; SUPERCONDUCTIVITY; RESISTIVITY; PARAMETERS AB The structural stability in TaSi2 was investigated by in situ angle dispersive X-ray diffraction (AD-XRD), which shows that the structure is stable even up to about 50.0 GPa at room temperature. However, under high pressure and high temperature (HPHT) conditions it was revealed that TaSi2 could undergo a structural phase transition from a C40-type hexagonal phase to a metastable phase after a temperature quench from 573 K at 10.6 GPa. (c) 2012 Elsevier Ltd. All rights reserved. C1 [Li, C. Y.; Yu, Z. H.] Harbin Inst Technol, Dept Phys, Harbin 150080, Peoples R China. [Li, C. Y.] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. [Yu, Z. H.] Argonne Natl Lab, Adv Photon Source, XSD, Argonne, IL 60439 USA. [Liu, H. Z.] Harbin Inst Technol, Nat Sci Res Ctr, Harbin 150080, Peoples R China. [Lu, T. Q.] Harbin Inst Technol, Condensed Matter Sci & Technol Inst, Harbin 150080, Peoples R China. RP Li, CY (reprint author), Harbin Inst Technol, Dept Phys, 2 Yikuang, Harbin 150080, Peoples R China. EM chunyulihit@gmail.com RI Liu, Haozhe/E-6169-2011 FU COMPRES (the Consortium for Materials Properties Research in Earth Sciences); CIW; CDAC; UNLV; LLNL; DOE-NNSA; DOE-BES [DE-AC02-06CH11357]; NSF [EAR-0622171]; DOE [DE-FG02-94ER14466]; China Scholarship Council FX We acknowledge the National Synchrotron Light Source (NSLS) of Brookhaven National Laboratory (BNL) for provision of synchrotron radiation facilities beam-line X17C. We are thankful for support from COMPRES (the Consortium for Materials Properties Research in Earth Sciences). This work was also performed at HPCAT (16ID-B and 16BM-D), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT is supported by CIW, CDAC, UNLV, and LLNL through funding from DOE-NNSA, DOE-BES, and NSF. APS is supported by DOEBES, under contract no. DE-AC02-06CH11357. Helium gas loading was performed at Sector 13, GSECARS (APS), which is supported by the NSF (EAR-0622171) and DOE (DE-FG02-94ER14466). This work was partly supported by China Scholarship Council. We are grateful to the editor and anonymous referees for their thorough reading of the manuscript and suggestion for improvement. NR 49 TC 0 Z9 0 U1 1 U2 32 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-1098 J9 SOLID STATE COMMUN JI Solid State Commun. PD MAR PY 2013 VL 157 BP 1 EP 5 DI 10.1016/j.ssc.2012.12.020 PG 5 WC Physics, Condensed Matter SC Physics GA 105CI UT WOS:000316042800001 ER PT J AU Etminan, N Dreier, R Buchholz, BA Bruckner, P Steiger, HJ Hanggi, D Macdonald, RL AF Etminan, Nima Dreier, Rita Buchholz, Bruce A. Bruckner, Peter Steiger, Hans-Jakob Haenggi, Daniel Macdonald, R. Loch TI Exploring the Age of Intracranial Aneurysms Using Carbon Birth Dating Preliminary Results SO STROKE LA English DT Article DE age; intracranial aneurysms; radiocarbon birth dating ID BOMB C-14 DATA; CALIBRATION; GROWTH; HUMANS; RATES AB Background and Purpose-There is a controversy about the time span over which cerebral aneurysms develop. In particular, it is unknown whether collagen in ruptured aneurysms undergoes more rapid turnover than in unruptured aneurysms. C-14 birth dating of collagen could be used to address this question. Methods-Aneurysmal domes from patients undergoing surgical treatment for ruptured or unruptured aneurysms were excised. Aneurysmal collagen was isolated and purified after pepsin digestion. Collagen from mouse tendons served as controls. (FC)-C-14 levels in collagen were analyzed by accelerator mass spectrometry and correlated with patient age and aneurysm size. Results-Analysis of 10 aneurysms from 9 patients (6 ruptured, 3 unruptured) revealed an average aneurysm collagen age of <5 years, generally irrespective of patient age and aneurysm size or rupture status. Interestingly, (FC)-C-14 levels correlated with patient age as well as aneurysm size in ruptured aneurysm collagen samples. Conclusions-Our preliminary data suggest that collagen extracted from intracranial aneurysms generally has a high turnover, associated with aneurysm size and patient age. The correlation of patient age and aneurysm (FC)-C-14 levels could explain models of aneurysm development. Although preliminary, our findings may have implications for the biological and structural stability of ruptured and unruptured intracranial aneurysms. (Stroke. 2013;44:799-802.) C1 [Etminan, Nima; Steiger, Hans-Jakob; Haenggi, Daniel] Univ Dusseldorf, Dept Neurosurg, Fac Med, D-40225 Dusseldorf, Germany. [Dreier, Rita; Bruckner, Peter] Univ Munster, Inst Physiol Chem & Pathobiochem, D-48149 Munster, Germany. [Buchholz, Bruce A.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA. [Etminan, Nima; Macdonald, R. Loch] Univ Toronto, Labatt Family Ctr Excellence Brain Injury & Traum, Li Ka Shing Knowledge Inst, Div Neurosurg,Keenan Res Ctr,Dept Surg,St Michael, Toronto, ON M5S 1A1, Canada. RP Etminan, N (reprint author), Univ Dusseldorf, Dept Neurosurg, Fac Med, Moorenstr 5, D-40225 Dusseldorf, Germany. EM etminan@uni-duesseldorf.de RI Buchholz, Bruce/G-1356-2011 FU Brain Aneurysm Foundation; Canadian Institutes of Health Research; Heart and Stroke Foundation of Ontario; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Physicians Services Incorporated Foundation (PSI), Toronto, Canada; National Institute of Health (NIH)/National Center for Research Resources [5P41RR013461]; NIH/National Institute of General Medical Science [8P41GM103483] FX Dr Macdonald receives grant support from the Brain Aneurysm Foundation, Canadian Institutes of Health Research, and the Heart and Stroke Foundation of Ontario. Dr Macdonald is a consultant for Actelion Pharmaceuticals and chief scientific officer of Edge Therapeutics, Inc. Drs Hanggi and Macdonald are scientific advisors/officers for Edge Therapeutics, Inc.; This work was performed in part under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.; Dr Etminan and Dr Macdonald received a research grant by the Physicians Services Incorporated Foundation (PSI), Toronto, Canada. Dr Buchholz supported by National Institute of Health (NIH)/National Center for Research Resources 5P41RR013461 and NIH/National Institute of General Medical Science 8P41GM103483. NR 15 TC 6 Z9 6 U1 0 U2 6 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA 530 WALNUT ST, PHILADELPHIA, PA 19106-3621 USA SN 0039-2499 J9 STROKE JI Stroke PD MAR PY 2013 VL 44 IS 3 BP 799 EP 802 DI 10.1161/STROKEAHA.112.673806 PG 4 WC Clinical Neurology; Peripheral Vascular Disease SC Neurosciences & Neurology; Cardiovascular System & Cardiology GA 097AW UT WOS:000315447400044 PM 23329209 ER PT J AU Oldenburg, CM Pan, LH AF Oldenburg, Curtis M. Pan, Lehua TI Porous Media Compressed-Air Energy Storage (PM-CAES): Theory and Simulation of the Coupled Wellbore-Reservoir System SO TRANSPORT IN POROUS MEDIA LA English DT Article DE Compressed-air energy storage; CAES; Aquifer CAES; Wellbore flow ID LINED ROCK CAVERNS; PERFORMANCE; PLANTS; FLOW AB Expansion in the supply of intermittent renewable energy sources on the electricity grid can potentially benefit from implementation of large-scale compressed air energy storage in porous media systems (PM-CAES) such as aquifers and depleted hydrocarbon reservoirs. Despite a large government research program 30 years ago that included a test of air injection and production in an aquifer, and an abundance of literature on CAES mostly relevant to caverns, there remain fundamental questions about the hydrologic and energetic performance of PM-CAES. We have developed rigorous simulation capabilities for PM-CAES that include modeling the coupled wellbore-reservoir system. Through consideration of a prototypical PM-CAES wellbore-reservoir system representing a depleted hydrocarbon reservoir, we have simulated 100 daily cycles of PM-CAES. We find that (1) PM-CAES can store energy but that pervasive pressure gradients in PM-CAES result in spatially variable energy storage density in the reservoir, (2) the wellbore-reservoir storage component of PM-CAES is very efficient, (3) cap-rock and hydrologic seals along with proper sizing of the PM-CAES reservoir prevent excess pressure diffusion from being a problem, and (4) injection and production of air does not significantly mobilize residual liquid water in the reservoir. C1 [Oldenburg, Curtis M.; Pan, Lehua] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Oldenburg, CM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM cmoldenburg@lbl.gov RI Oldenburg, Curtis/L-6219-2013; Pan, Lehua/G-2439-2015 OI Oldenburg, Curtis/0000-0002-0132-6016; FU Office of Science, US Department of Energy; Lawrence Berkeley National Laboratory under Department of Energy [DE-AC02-05CH11231] FX We thank Paul Denholm (NREL), Samir Succar (NRDC), Joe Chan (PGE), Vasilis Fthenakis (Columbia University), and Steve Webb (Canyon Ridge Consulting) for helpful discussions regarding CAES. We also thank Christine Doughty and Matthew T. Reagan (LBNL) for helpful discussion and internal review of an earlier draft. This study was supported in part by the Office of Science, US Department of Energy, and by the Assistant Secretary for Fossil Energy (DOE), Office of Coal and Power Systems, through the National Energy Technology Laboratory (NETL), and by Lawrence Berkeley National Laboratory under Department of Energy Contract No. DE-AC02-05CH11231. NR 30 TC 12 Z9 13 U1 1 U2 28 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0169-3913 J9 TRANSPORT POROUS MED JI Transp. Porous Media PD MAR PY 2013 VL 97 IS 2 BP 201 EP 221 DI 10.1007/s11242-012-0118-6 PG 21 WC Engineering, Chemical SC Engineering GA 104VS UT WOS:000316024700005 ER PT J AU Meyer, MW Nguyen, VHT Smith, EA AF Meyer, Matthew W. Nguyen, Vy H. T. Smith, Emily A. TI Scanning angle Raman spectroscopy measurements of thin polymer films for thickness and composition analyses SO VIBRATIONAL SPECTROSCOPY LA English DT Article DE Total internal reflection; Vibrational spectroscopy; Polystyrene films; Thickness calibration curve; Radiative polymer waveguide ID OPTICAL-WAVE-GUIDES; INTEGRATED-OPTICS; RESONANCE; FIELDS AB Scanning angle (SA) Raman spectroscopy was used to measure the thickness and composition of polystyrene films. A sapphire prism was optically coupled to a sapphire substrate on which 6-12% (w/v) polystyrene in toluene was spin coated. Raman spectra were collected as the incident angle of the p-polarized, 785-nm excitation laser was varied from 56 to 70 degrees. These angles span above and below the critical angle for a sapphire/polystyrene interface. The thickness of the polystyrene film was determined using a calibration curve constructed by calculating the integrated optical energy density distribution as a function of incident angle, distance from the prism interface and polymer thickness. The calculations were used to determine the incident angle where waveguide modes are excited within the polymer film, which is the angle with the highest integrated optical energy density. The film thicknesses measured by SA Raman spectroscopy ranged from less than 400 nm to 1.8 mu m. The average percent uncertainty in the SA Raman determinations for all films was 4%, and the measurements agreed with those obtained from optical interferometery within the experimental uncertainty for all but two films. For the 1270-nm and 580-nm polystyrene films, the SA Raman measurements overestimated the film thickness by 5 and 18%, respectively. The dependence of the calibration curve on excitation polarization and composition of the polymer and bulk layers was evaluated. This preliminary investigation demonstrates that scanning angle Raman spectroscopy is a versatile method applicable whenever the chemical composition and thickness of interfacial polymer layers needs to be measured. (c) 2012 Elsevier B.V. All rights reserved. C1 [Meyer, Matthew W.; Nguyen, Vy H. T.; Smith, Emily A.] US DOE, Ames Lab, Ames, IA 50011 USA. [Meyer, Matthew W.; Nguyen, Vy H. T.; Smith, Emily A.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Smith, EA (reprint author), Iowa State Univ, 1605 Gilman Hall, Ames, IA 50011 USA. EM esmith1@iastate.edu OI Smith, Emily/0000-0001-7438-7808 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358] FX This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. NR 28 TC 3 Z9 3 U1 1 U2 36 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0924-2031 J9 VIB SPECTROSC JI Vib. Spectrosc. PD MAR PY 2013 VL 65 BP 94 EP 100 DI 10.1016/j.vibspec.2012.11.020 PG 7 WC Chemistry, Analytical; Chemistry, Physical; Spectroscopy SC Chemistry; Spectroscopy GA 101FH UT WOS:000315760100012 ER PT J AU Quirk, J McDowell, NG Leake, JR Hudson, PJ Beerling, DJ AF Quirk, Joe McDowell, Nate G. Leake, Jonathan R. Hudson, Patrick J. Beerling, David J. TI INCREASED SUSCEPTIBILITY TO DROUGHT-INDUCED MORTALITY IN SEQUOIA SEMPERVIRENS (CUPRESSACEAE) TREES UNDER CENOZOIC ATMOSPHERIC CARBON DIOXIDE STARVATION SO AMERICAN JOURNAL OF BOTANY LA English DT Article DE Sequoia sempervirens; drought; hydraulic failure; carbon starvation; tree mortality; low CO2; elevated CO2; global change; forest die-off; atmosphere-biosphere feedbacks ID DIE-OFF; VEGETATION MORTALITY; STOMATAL DENSITY; C-4 GRASSLANDS; PLANT-GROWTH; LATE MIOCENE; CO2; CLIMATE; MECHANISMS; RESPONSES AB Premise of the study: Climate-induced forest retreat has profound ecological and biogeochemical impacts, but the physiological mechanisms underlying past tree mortality are poorly understood, limiting prediction of vegetation shifts with climate variation. Climate, drought, fire, and grazing represent agents of tree mortality during the late Cenozoic, but the interaction between drought and declining atmospheric carbon dioxide ([CO2](a)) from high to near-starvation levels similar to 34 million years (Ma) ago has been overlooked. Here, this interaction frames our investigation of sapling mortality through the interdependence of hydraulic function, carbon limitation, and defense metabolism. Methods: We recreated a changing Cenozoic [CO2](a) regime by growing Sequoia sempervirens trees within climate-controlled growth chambers at 1500, 500, or 200 ppm [CO2](a), capturing the decline toward minimum concentrations from 34 Ma. After 7 months, we imposed drought conditions and measured key physiological components linking carbon utilization, hydraulics, and defense metabolism as hypothesized interdependent mechanisms of tree mortality. Key results: Catastrophic failure of hydraulic conductivity, carbohydrate starvation, and tree death occurred at 200 ppm, but not 500 or 1500 ppm [CO2](a). Furthermore, declining [CO2](a) reduced investment in carbon-rich foliar defense compounds that would diminish resistance to biotic attack, likely exacerbating mortality. Conclusions: Low-[CO2](a)-driven tree mortality under drought is consistent with Pleistocene pollen records charting repeated Californian Sequoia forest contraction during glacial periods (180-200 ppm [CO2](a)) and may even have contributed to forest retreat as grasslands expanded on multiple continents under low [CO2](a) over the past 10 Ma. In this way, geologic intervals of low [CO2](a) coupled with drought could impose a demographic bottleneck in tree recruitment, driving vegetation shifts through forest mortality. C1 [Quirk, Joe; Leake, Jonathan R.; Beerling, David J.] Univ Sheffield, Dept Anim & Plant Sci, Sheffield S10 2TN, S Yorkshire, England. [McDowell, Nate G.] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. [Hudson, Patrick J.] Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA. RP Quirk, J (reprint author), Univ Sheffield, Dept Anim & Plant Sci, Sheffield S10 2TN, S Yorkshire, England. EM j.quirk@sheffield.ac.uk RI Beerling, David/C-2840-2009; OI Beerling, David/0000-0003-1869-4314; Leake, Jonathan/0000-0001-8364-7616; Quirk, Joe/0000-0002-0625-8323 FU NERC [NE/E015190/1, NE/C521001/1]; Royal Society; DOE; DOE-BER FX The authors thank C. Osborne and W. Chaloner for comments on earlier drafts of the manuscript. We acknowledge NERC awards (NE/E015190/1, NE/C521001/1) (J.R.L. and D.J.B.) with tied-studentship support (J.Q.), a Royal Society Wolfson-Research Merit Award (D.J.B.), a DOE Early Career Award, LANL-LDRD (N.G.M.), and DOE-BER support (N.G.M. and P.J.H.). NR 70 TC 26 Z9 28 U1 1 U2 93 PU BOTANICAL SOC AMER INC PI ST LOUIS PA PO BOX 299, ST LOUIS, MO 63166-0299 USA SN 0002-9122 J9 AM J BOT JI Am. J. Bot. PD MAR PY 2013 VL 100 IS 3 BP 582 EP 591 DI 10.3732/ajb.1200435 PG 10 WC Plant Sciences SC Plant Sciences GA 098TL UT WOS:000315571900012 PM 23425559 ER PT J AU Vautard, F Grappe, H Ozcan, S AF Vautard, F. Grappe, H. Ozcan, S. TI Stability of carbon fiber surface functionality at elevated temperatures and its influence on interfacial adhesion SO APPLIED SURFACE SCIENCE LA English DT Article DE Carbon fiber; Surface chemistry; Surface functionalization; Thermal stability; Interfacial adhesion ID ACTIVATED CARBON; PROGRAMMED DESORPTION; HEAT-TREATMENT; ACID; OXYGEN; COMPOSITES; CHEMISTRY; EPOXY; QUANTIFICATION; THERMOPLASTICS AB The thermal stability of the surface chemistry of a surface treated carbon fiber, from room temperature to 1000 degrees C, was investigated by X-ray photoelectron spectroscopy. Within a range of temperatures from room temperature to 400 degrees C, the only surface functionalities that decomposed were carboxylic acids and dangling nitrogen containing functionalities like amines, amides or nitriles. Significant amounts of water were desorbed as well. This study enabled the testing of the coherence of the fitting of the C(1s), O(1s) and N(1s) peaks. Particularly, when considering the fitting of in the O(1s) peak, carboxylic acids were shown to be included in a single component peak centered at a binding energy of 532.1 eV. The reaction of the carbon fiber surface and an acrylate resin at high temperature, because of the decomposition of carboxylic acids, was highlighted by differential scanning calorimetry. The thermal history of the composite material during its manufacture appeared to be a major influence on the nature of the interactions generated at the fiber-matrix interface and the resulting mechanical properties. (C) 2012 Published by Elsevier B.V. C1 [Vautard, F.; Grappe, H.; Ozcan, S.] Oak Ridge Natl Lab, Polymer Matrix Composites Grp, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Ozcan, S (reprint author), Oak Ridge Natl Lab, Polymer Matrix Composites Grp, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM ozcans@ornl.gov OI Ozcan, Soydan/0000-0002-3825-4589 FU U.S. Department of Energy, Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies, as part of the Lightweighting Materials Program; Scientific User Facilities Division of the Office of Science, U.S. Department of Energy FX The authors gratefully acknowledge the generous assistance and valuable advises of Dr. Harry Meyer on XPS analysis. This research was sponsored by the U.S. Department of Energy, Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies, as part of the Lightweighting Materials Program. A part of this research was completed through the Shared Research Equipment (ShaRE) User Facility at the Oak Ridge National Laboratory, sponsored by Scientific User Facilities Division of the Office of Science, U.S. Department of Energy. Cytec Industries Inc. is sincerely thanked for the providing of Ebecryl 600 (R). NR 49 TC 15 Z9 15 U1 1 U2 52 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-4332 J9 APPL SURF SCI JI Appl. Surf. Sci. PD MAR 1 PY 2013 VL 268 BP 61 EP 72 DI 10.1016/j.apsusc.2012.11.158 PG 12 WC Chemistry, Physical; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA 095JK UT WOS:000315330300010 ER PT J AU Mahabir, S Small, D Li, M Wan, WK Kucerka, N Littrell, K Katsaras, J Nieh, MP AF Mahabir, Suanne Small, Darcy Li, Ming Wan, Wankei Kucerka, Norbert Littrell, Kenneth Katsaras, John Nieh, Mu-Ping TI Growth kinetics of lipid-based nanodiscs to unilamellar vesicles-A time-resolved small angle neutron scattering (SANS) study SO BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES LA English DT Article DE Nanodisc; Low temperature annealing; Unilamellar vesicle; Spontaneous formation; Self-assemble; Reaction limited coalescence ID LIMITED COLLOID AGGREGATION; PHOSPHOLIPID MIXTURES; MEMBRANES; BILAYERS; NMR; TRANSITION; STABILITY; LIPOSOMES; MICELLES; MODEL AB Mixtures of dimyristoyl-phosphatidylcholine (DMPC), dimyristoyl-phosphatidylglycerol (DMPG) and dihexanoylphosphatidylcholine (DHPC) in aqueous solutions spontaneously form monodisperse, bilayered nanodiscs (also known as "bicelles") at or below the melting transition temperature of DMPC (T-M similar to 23 degrees C). In dilute systems above the main transition temperature T-M of DMPC, bicelles coalesce (increasing their diameter) and eventually self-fold into unilamellar vesicles (ULVs). Time-resolved small angle neutron scattering was used to study the growth kinetics of nanodiscs below and equal to T-M over a period of hours as a function of temperature at two lipid concentrations in presence or absence of NaCl salt. Bicelles seem to undergo a sudden initial growth phase with increased temperature, which is then followed by a slower reaction-limited growth phase that depends on ionic strength, lipid concentration and temperature. The bicelle interaction energy was derived from the colloidal theory of Derjaguin and Landau, and Verwey and Overbeek (DLVO). While the calculated total energy between discs is attractive and proportional to their growth rate, a more detailed mechanism is proposed to describe the mechanism of disc coalescence. After annealing at low temperature (low-T), samples were heated to 50 degrees C in order to promote the formation of ULVs. Although the low-T annealing of samples has only a marginal effect on the mean size of end-state ULVs, it does affect their polydispersity, which increases with increased T, presumably driven by the entropy of the system. Published by Elsevier B.V. C1 [Mahabir, Suanne; Wan, Wankei] Univ Western Ontario, Biomed Engn Grad Program, London, ON N6A 5B9, Canada. [Small, Darcy; Wan, Wankei] Univ Western Ontario, Dept Chem & Biochem Engn, London, ON N6A 5B9, Canada. [Li, Ming; Nieh, Mu-Ping] Univ Connecticut, Inst Mat Sci, Chem Mat & Biomol Engn Dept, Storrs, CT 06269 USA. [Kucerka, Norbert; Katsaras, John] Canadian Neutron Beam Ctr, Natl Res Council, Chalk River, ON, Canada. [Littrell, Kenneth; Katsaras, John] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [Katsaras, John] Oak Ridge Natl Lab, Joint Inst Neutron Sci, Oak Ridge, TN 37831 USA. RP Wan, WK (reprint author), Univ Western Ontario, Biomed Engn Grad Program, London, ON N6A 5B9, Canada. EM mu-ping.nieh@ims.uconn.edu RI Littrell, Kenneth/D-2106-2013; OI Nieh, Mu-Ping/0000-0003-4462-8716; Littrell, Kenneth/0000-0003-2308-8618; Katsaras, John/0000-0002-8937-4177 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; Institute of Materials Science (IMS) at the University of Connecticut (UConn); UConn; NSF [CMMI 1131587]; NSERC; Canadian Institutes of Health Research; Ontario Graduate Scholarship; Oak Ridge National Laboratory's (ORNL) Laboratory Directed Research and Development (LDRD) and Program Development programs FX This work utilizes the Oak Ridge National Laboratory's High Flux Isotope Reactor, which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. M.-P. N. acknowledges the support of startup fund from the Institute of Materials Science (IMS) at the University of Connecticut (UConn), UConn faculty large research grant and NSF grant (CMMI 1131587). D. S. is supported by the NSERC Alexander Graham Bell graduate scholarship. S. M. is funded by the Canadian Institutes of Health Research Training Grant in Vascular Research and Ontario Graduate Scholarship. J.K. is supported by Oak Ridge National Laboratory's (ORNL) Laboratory Directed Research and Development (LDRD) and Program Development programs. NR 48 TC 7 Z9 7 U1 4 U2 67 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0005-2736 J9 BBA-BIOMEMBRANES JI Biochim. Biophys. Acta-Biomembr. PD MAR PY 2013 VL 1828 IS 3 BP 1025 EP 1035 DI 10.1016/j.bbamem.2012.11.002 PG 11 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA 097KQ UT WOS:000315473400013 PM 23196346 ER PT J AU Currie, DH Herring, CD Guss, AM Olson, DG Hogsett, DA Lynd, LR AF Currie, Devin H. Herring, Christopher D. Guss, Adam M. Olson, Daniel G. Hogsett, David A. Lynd, Lee R. TI Functional heterologous expression of an engineered full length CipA from Clostridium thermocellum in Thermoanaerobacterium saccharolyticum SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Article DE Thermoanaerobacterium saccharolyticum; Clostridium thermocellum; Cellulosome; Thermophile; Anaerobe; Ethanol; Consolidated bioprocessing ID RECOMBINANT SACCHAROMYCES-CEREVISIAE; MICROBIAL CELLULOSE UTILIZATION; ETHANOL-PRODUCTION; CRYSTALLINE CELLULOSE; BACILLUS-SUBTILIS; YEAST CONSORTIUM; DOCKERIN DOMAIN; SURFACE DISPLAY; COHESIN DOMAIN; DEGRADATION AB Background: Cellulose is highly recalcitrant and thus requires a specialized suite of enzymes to solubilize it into fermentable sugars. In C. thermocellum, these extracellular enzymes are present as a highly active multi-component system known as the cellulosome. This study explores the expression of a critical C. thermocellum cellulosomal component in T. saccharolyticum as a step toward creating a thermophilic bacterium capable of consolidated bioprocessing by employing heterologously expressed cellulosomes. Results: We developed an inducible promoter system based on the native T. saccharolyticum xynA promoter, which was shown to be induced by xylan and xylose. The promoter was used to express the cellulosomal component cipA*, an engineered form of the wild-type cipA from C. thermocellum. Expression and localization to the supernatant were both verified for CipA*. When a.cipA mutant C. thermocellum strain was cultured with a CipA*-expressing T. saccharolyticum strain, hydrolysis and fermentation of 10 grams per liter SigmaCell 101, a highly crystalline cellulose, were observed. This trans-species complementation of a cipA deletion demonstrated the ability for CipA* to assemble a functional cellulosome. Conclusion: This study is the first example of an engineered thermophile heterologously expressing a structural component of a cellulosome. To achieve this goal we developed and tested an inducible promoter for controlled expression in T. saccharolyticum as well as a synthetic cipA. In addition, we demonstrate a high degree of hydrolysis (up to 93%) on microcrystalline cellulose. C1 [Currie, Devin H.; Herring, Christopher D.; Olson, Daniel G.; Lynd, Lee R.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA. [Currie, Devin H.; Hogsett, David A.; Lynd, Lee R.] Mascoma Corp, Lebanon, NH 03766 USA. [Guss, Adam M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Lynd, LR (reprint author), Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA. EM Lee.R.Lynd@dartmouth.edu RI Lynd, Lee/N-1260-2013; Guss, Adam/A-6204-2011; Olson, Daniel/F-2058-2011 OI Lynd, Lee/0000-0002-5642-668X; Guss, Adam/0000-0001-5823-5329; Olson, Daniel/0000-0001-5393-6302 FU Mascoma Corporation; Lebanon NH; Department of Energy [DE-FC36-07G017057]; BioEnergy Science Center (BESC); Oak Ridge National Laboratory; Office of Biological and Environmental Research in the DOE Office of Science; agency of the United States Government FX This research was supported by Mascoma Corporation, Lebanon NH, the Department of Energy under Award Number DE-FC36-07G017057, and by the BioEnergy Science Center (BESC), Oak Ridge National Laboratory. The BioEnergy Science Center 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.; This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof." NR 52 TC 12 Z9 13 U1 1 U2 38 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD MAR 1 PY 2013 VL 6 AR 32 DI 10.1186/1754-6834-6-32 PG 10 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA 101RO UT WOS:000315792300001 PM 23448319 ER PT J AU Wigley, TML Santer, BD AF Wigley, T. M. L. Santer, B. D. TI A probabilistic quantification of the anthropogenic component of twentieth century global warming SO CLIMATE DYNAMICS LA English DT Article DE Global warming; Probabilistic calculations; Climate; Human influences; Solar forcing; NADW; Aerosol forcing ID SURFACE-TEMPERATURE CHANGE; SULFUR-DIOXIDE EMISSIONS; THERMOHALINE CIRCULATION; CLIMATE-CHANGE; NATURAL VARIABILITY; MODEL; OCEAN; PROJECTIONS; IRRADIANCE; OSCILLATION AB This paper examines in detail the statement in the 2007 IPCC Fourth Assessment Report that "Most of the observed increase in global average temperatures since the mid-twentieth century is very likely due to the observed increase in anthropogenic greenhouse gas concentrations". We use a quantitative probabilistic analysis to evaluate this IPCC statement, and discuss the value of the statement in the policy context. For forcing by greenhouse gases (GHGs) only, we show that there is a greater than 90 % probability that the expected warming over 1950-2005 is larger than the total amount (not just "most") of the observed warming. This is because, following current best estimates, negative aerosol forcing has substantially offset the GHG-induced warming. We also consider the expected warming from all anthropogenic forcings using the same probabilistic framework. This requires a re-assessment of the range of possible values for aerosol forcing. We provide evidence that the IPCC estimate for the upper bound of indirect aerosol forcing is almost certainly too high. Our results show that the expected warming due to all human influences since 1950 (including aerosol effects) is very similar to the observed warming. Including the effects of natural external forcing factors has a relatively small impact on our 1950-2005 results, but improves the correspondence between model and observations over 1900-2005. Over the longer period, however, externally forced changes are insufficient to explain the early twentieth century warming. We suggest that changes in the formation rate of North Atlantic Deep Water may have been a significant contributing factor. C1 [Wigley, T. M. L.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [Wigley, T. M. L.] Univ Adelaide, Adelaide, SA 5005, Australia. [Santer, B. D.] Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA 94550 USA. RP Wigley, TML (reprint author), Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. EM wigley@ucar.edu RI Santer, Benjamin/F-9781-2011 NR 65 TC 4 Z9 4 U1 3 U2 82 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0930-7575 EI 1432-0894 J9 CLIM DYNAM JI Clim. Dyn. PD MAR PY 2013 VL 40 IS 5-6 BP 1087 EP 1102 DI 10.1007/s00382-012-1585-8 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 096YE UT WOS:000315440100003 ER PT J AU Ni, KS Faissol, D Edmunds, T Wheeler, R AF Ni, Kevin S. Faissol, Daniel Edmunds, Thomas Wheeler, Richard TI Exploitation of Ambiguous Cues to Infer Terrorist Activity SO DECISION ANALYSIS LA English DT Article DE Bayesian analysis; ambiguous information; nuclear counterterrorism; nuclear terrorism; national security; event tree; decision support; decision analysis ID PROTECT CITIES; ATTACK; SYSTEM AB To aid intelligence analysts in processing ambiguous data regarding nuclear terrorism threats, we develop a methodology that captures and accounts for the uncertainty in new information and incorporates prior beliefs on likely nuclear terrorist activity. This methodology can guide the analyst when making difficult decisions regarding what data are most critical to examine and what threats require greater attention. Our methodology is based on a Bayesian statistical approach that incorporates ambiguous cues to update prior beliefs of adversary activity. We characterize the general process of a nuclear terrorist attack on the United States and describe, using a simplified example, how this can be represented by an event tree. We then define hypothetical cues for the example and give notional strengths to each cue. We also perform sensitivity analysis and show how cue strengths can affect inference. The method can be used to help support decisions regarding resource allocation and interdiction. C1 [Ni, Kevin S.; Faissol, Daniel; Edmunds, Thomas; Wheeler, Richard] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Ni, KS (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM ni1@llnl.gov; faissol1@llnl.gov; edmunds2@llnl.gov; wheeler21@llnl.gov NR 19 TC 2 Z9 2 U1 2 U2 8 PU INFORMS PI CATONSVILLE PA 5521 RESEARCH PARK DR, SUITE 200, CATONSVILLE, MD 21228 USA SN 1545-8490 EI 1545-8504 J9 DECIS ANAL JI Decis. Anal. PD MAR PY 2013 VL 10 IS 1 BP 42 EP 62 DI 10.1287/deca.1120.0259 PG 21 WC Management SC Business & Economics GA 098HJ UT WOS:000315539600004 ER PT J AU Stone, ML Rae, C Stewart, FF Wilson, AD AF Stone, Mark L. Rae, Cathy Stewart, Frederick F. Wilson, Aaron D. TI Switchable polarity solvents as draw solutes for forward osmosis SO DESALINATION LA English DT Article DE Forward osmosis; Desalination; Switchable polarity solvents; Draw solution; Osmotic pressure ID AMMONIA-CARBON DIOXIDE; DESALINATION; ENERGY; PURIFICATION; PERFORMANCE; TECHNOLOGY; MEMBRANES; DRIVEN; REUSE AB Switchable polarity solvents (SPS), mixtures of carbon dioxide, water, and tertiary amines, are presented as viable forward osmosis (FO) draw solutes allowing a novel SPS FO process. In this study substantial osmotic strengths of SPS are measured with freezing point osmometry and were demonstrated to induce competitive fluxes at high salt concentrations on a laboratory-scale FO unit utilizing a flat sheet cellulose triacetate (CTA) membrane. Under the experimental conditions the SPS degrades the CTA membrane; however experiments with polyamide reverse osmosis (RO) membranes display stability towards SPS. Once the draw is diluted the major fraction of the switchable polarity solvent can be mechanically separated from the purified water after polar to nonpolar phase shift induced by introduction of 1 atm carbon dioxide to 1 atm of air or nitrogen with mild heating. Trace amounts of SPS can be removed from the separated water with RO in a process that avoids solution concentration polarization. The separated nonpolar phase can be regenerated to a full strength draw and recycled with the re-addition of I atm of carbon dioxide. (C) 2012 Elsevier B.V. All rights reserved. C1 [Stone, Mark L.; Rae, Cathy; Stewart, Frederick F.; Wilson, Aaron D.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Wilson, AD (reprint author), Idaho Natl Lab, POB 1625 MS 2208, Idaho Falls, ID 83415 USA. EM aaron.wilson@inl.gov RI Wilson, Aaron/C-4364-2008 OI Wilson, Aaron/0000-0001-5865-6537 FU United States Department of Energy [DE-AC07-05ID14517]; Idaho National Laboratory via the Laboratory Directed Research and Development Fund (LDRD); Battelle Memorial Institute through Intellectual Property Development Fund (IDF) FX This work was supported by the United States Department of Energy through contract DE-AC07-05ID14517. Funding was supplied by Idaho National Laboratory via the Laboratory Directed Research and Development Fund (LDRD) and the Battelle Memorial Institute through Intellectual Property Development Fund (IDF). A patent has been filed USPTO titled "Methods and Systems for Treating Liquids Using Switchable Solvents" application number 13/480,053. The authors thank Jeffrey R. McCutcheon for useful discussion and advice. The authors also acknowledge Hydration Technology Innovations for providing the membranes for this research. The authors thank Eastern Idaho Regional Medical Center for the use of their osmometer prior to the procurement of an osmometer at INL The authors thank Chris Voxland at Katadyn North America for corresponds addressing their product. NR 37 TC 56 Z9 58 U1 4 U2 95 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0011-9164 J9 DESALINATION JI Desalination PD MAR 1 PY 2013 VL 312 SI SI BP 124 EP 129 DI 10.1016/j.desal.2012.07.034 PG 6 WC Engineering, Chemical; Water Resources SC Engineering; Water Resources GA 098KN UT WOS:000315548300017 ER PT J AU Stone, ML Wilson, AD Harrup, MK Stewart, FF AF Stone, Mark L. Wilson, Aaron D. Harrup, Mason K. Stewart, Frederick F. TI An initial study of hexavalent phosphazene salts as draw solutes in forward osmosis SO DESALINATION LA English DT Article DE Draw solutes; Phosphazene; Forward osmosis ID HOLLOW-FIBER MEMBRANES; AMMONIA-CARBON DIOXIDE; REVERSE-OSMOSIS; SEAWATER DESALINATION; WATER REUSE; HIGH-FLUX; LAYER; POLYELECTROLYTES; POLYPHOSPHAZENE; NANOPARTICLES AB Two novel multi-valent salts based on phosphazene chemistry have been synthesized and characterized as forward osmosis (FO) draw solutes. Commercially obtained hexachlorocyclotriphosphazene was reacted with the sodium salt of 4-ethylhydroxybenzoate to yield hexa(4-ethylcarboxylatophenoxy)phosphazene. Hydrolysis, followed by neutralization with NaOH or LiOH of the resulting acidic moieties yielded water soluble sodium and lithium phosphazene salts, respectively. Degrees of dissociation were determined through osmometry over the range of 0.05-0.5 m, giving degrees of 3.08-4.95 per mole, suggesting a high osmotic potential. The Li salt was found to be more ionized in solution than the sodium salt, and this was reflected in FO experiments where the Li salt gave higher initial fluxes (similar to 7 l/m(2) h) as compared to the sodium salt (similar to 6 l/m(2) h) at identical 0.067 m draw solution concentrations at 30 degrees C. Longer term experiments revealed no detectable degradation of the salts; however some hydrolysis of the cellulose acetate membrane was observed, presumably due to the pH of the phosphazene salt draw solution (pH = similar to 8). (C) 2012 Elsevier B.V. All rights reserved. C1 [Stone, Mark L.; Wilson, Aaron D.; Harrup, Mason K.; Stewart, Frederick F.] Idaho Natl Lab, Idaho Falls, ID 83425 USA. RP Stewart, FF (reprint author), Idaho Natl Lab, Idaho Falls, ID 83425 USA. EM Frederick.Stewart@INL.gov RI Wilson, Aaron/C-4364-2008 OI Wilson, Aaron/0000-0001-5865-6537 FU U.S. Department of Energy [DE-AC07-05ID14517] FX 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 42 TC 33 Z9 35 U1 5 U2 74 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0011-9164 J9 DESALINATION JI Desalination PD MAR 1 PY 2013 VL 312 SI SI BP 130 EP 136 DI 10.1016/j.desal.2012.09.030 PG 7 WC Engineering, Chemical; Water Resources SC Engineering; Water Resources GA 098KN UT WOS:000315548300018 ER PT J AU Zheng, D Lee, HS Yang, XQ Qu, DY AF Zheng, Dong Lee, Hung-Sui Yang, Xiao-Qing Qu, Deyang TI Electrochemical oxidation of solid Li2O2 in non-aqueous electrolyte using peroxide complexing additives for lithium-air batteries SO ELECTROCHEMISTRY COMMUNICATIONS LA English DT Article DE Lewis acid-base; Peroxide oxidation; Lithium-air battery; Solubility of lithium peroxide ID RATE OXYGEN REDUCTION; ANION RECEPTORS; ION BATTERIES AB Using the anion receptor tris(penftafluorophenyl) borane as an additive to non-aqueous electrolytes, the solubility of solid Li2O2 can be dramatically increased through the Lewis acid-base interaction between boron and peroxide. The complexed boron-peroxide ions can be electrochemically oxidized with much better kinetics than the oxidation of solid Li2O2 on a carbon powder microelectrode. This discovery could lead to a new avenue for the development of high capacity, high rate, rechargeable, Li-Air batteries. (c) 2012 Elsevier B.V. All rights reserved. C1 [Zheng, Dong; Qu, Deyang] Univ Massachusetts, Dept Chem, Boston, MA 02125 USA. [Lee, Hung-Sui; Yang, Xiao-Qing] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Qu, DY (reprint author), Univ Massachusetts, Dept Chem, 100 Morrissey Blvd, Boston, MA 02125 USA. EM Deyang.qu@umb.edu RI Zheng, Dong/J-9975-2015 OI Zheng, Dong/0000-0002-5824-3270 FU Office of Vehicle Technologies of the U.S. Department of Energy FX The authors are indebted to the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy for financial support. NR 17 TC 19 Z9 20 U1 4 U2 140 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1388-2481 J9 ELECTROCHEM COMMUN JI Electrochem. Commun. PD MAR PY 2013 VL 28 BP 17 EP 19 DI 10.1016/j.elecom.2012.12.003 PG 3 WC Electrochemistry SC Electrochemistry GA 098MW UT WOS:000315554400005 ER PT J AU Chen-Wiegart, YCK Liu, Z Faber, KT Barnett, SA Wang, J AF Chen-Wiegart, Yu-chen Karen Liu, Zhao Faber, Katherine T. Barnett, Scott A. Wang, Jun TI 3D analysis of a LiCoO2-Li(Ni1/3Mn1/3Co1/3)O-2 Li-ion battery positive electrode using x-ray nano-tomography SO ELECTROCHEMISTRY COMMUNICATIONS LA English DT Article DE 3D structural analysis; Li-ion battery; X-ray nano-tomography ID MORPHOLOGICAL EVOLUTION; RECHARGEABLE BATTERIES; LICOO2; CHALLENGES; CATHODE AB A full-field high-resolution x-ray nano-tomography technique, transmission x-ray microscopy (TXM), was used to reveal the 3D morphology of the lithium ion battery composite positive electrode: LiCoO2 (LCO)-Li(Ni1/3Mn1/3Co1/3)O-2 (NMC). The TXM method allowed the unambiguous chemical identification of oxide particles by tuning the x-ray energy relative to the transition-metal absorption edges. The NMC particles have a much rougher surface compared to the LCO particles. Cracks due to processing exist in both LCO and NMC particles but the NMC particles exhibit more severe cracking and also tend to have internal pores in addition to radial cracks. Further, the carbon-based phases including the binder and the conductive carbon were identified using Zernike phase contrast imaging. (C) 2013 Elsevier B.V. All rights reserved. C1 [Chen-Wiegart, Yu-chen Karen; Wang, Jun] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. [Liu, Zhao; Faber, Katherine T.; Barnett, Scott A.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. RP Wang, J (reprint author), Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. EM junwang@bnl.gov RI Faber, Katherine/B-6741-2009; Barnett, Scott/B-7502-2009; liu, zhao/E-3467-2013 OI liu, zhao/0000-0003-0370-2406 FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]; National Science Foundation Ceramics program [DMR-0907639] FX We thank Dr. Stephen Harris for providing the cells. The FIB-SEM sample preparation, conducted at the Center for Functional Nanomaterials (BNL) and the use of the NSLS were both supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-98CH10886. The authors at Northwestern University acknowledge the financial support from the National Science Foundation Ceramics program (DMR-0907639). NR 19 TC 36 Z9 36 U1 11 U2 107 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1388-2481 J9 ELECTROCHEM COMMUN JI Electrochem. Commun. PD MAR PY 2013 VL 28 BP 127 EP 130 DI 10.1016/j.elecom.2012.12.021 PG 4 WC Electrochemistry SC Electrochemistry GA 098MW UT WOS:000315554400034 ER PT J AU Hamilton-Brehm, SD Gibson, RA Green, SJ Hopmans, EC Schouten, S van der Meer, MTJ Shields, JP Damste, JSS Elkins, JG AF Hamilton-Brehm, Scott D. Gibson, Robert A. Green, Stefan J. Hopmans, Ellen C. Schouten, Stefan van der Meer, Marcel T. J. Shields, John P. Damste, Jaap S. S. Elkins, James G. TI Thermodesulfobacterium geofontis sp nov., a hyperthermophilic, sulfate-reducing bacterium isolated from Obsidian Pool, Yellowstone National Park SO EXTREMOPHILES LA English DT Article DE Dissimilatory sulfate reduction; Hyperthermophile; Thermal environments; Thermodesulfobacterium; Membrane lipids ID UPPER TEMPERATURE LIMIT; SEA HYDROTHERMAL VENT; GEN-NOV; CELLULOLYTIC BACTERIUM; HYDROGEN-PRODUCTION; GLYCEROL DIETHERS; MICROBIAL ECOLOGY; ARCHAEBACTERIA; REDUCTION; ARCHAEA AB A novel sulfate-reducing bacterium designated OPF15(T) was isolated from Obsidian Pool, Yellowstone National Park, Wyoming. The phylogeny of 16S rRNA and functional genes (dsrAB) placed the organism within the family Thermodesulfobacteriaceae. The organism displayed hyperthermophilic temperature requirements for growth with a range of 70-90 A degrees C and an optimum of 83 A degrees C. Optimal pH was around 6.5-7.0 and the organism required the presence of H-2 or formate as an electron donor and CO2 as a carbon source. Electron acceptors supporting growth included sulfate, thiosulfate, and elemental sulfur. Lactate, acetate, pyruvate, benzoate, oleic acid, and ethanol did not serve as electron donors. Membrane lipid analysis revealed diacyl glycerols and acyl/ether glycerols which ranged from C-14:0 to C-20:0. Alkyl chains present in acyl/ether and diether glycerol lipids ranged from C-16:0 to C-18:0. Straight, iso- and anteiso-configurations were found for all lipid types. The presence of OPF15(T) was also shown to increase cellulose consumption during co-cultivation with Caldicellulosiruptor obsidiansis, a fermentative, cellulolytic extreme thermophile isolated from the same environment. On the basis of phylogenetic, phenotypic, and structural analyses, Thermodesulfobacterium geofontis sp. nov. is proposed as a new species with OPF15(T) representing the type strain. C1 [Hamilton-Brehm, Scott D.; Elkins, James G.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Biosci Div, Oak Ridge, TN 37831 USA. [Gibson, Robert A.; Hopmans, Ellen C.; Schouten, Stefan; van der Meer, Marcel T. J.; Damste, Jaap S. S.] NIOZ Royal Netherlands Inst Sea Res, Dept Marine Organ Biogeochem, NL-1797 SZ T Horntje, Texel, Netherlands. [Green, Stefan J.] Univ Illinois, Res Resource Ctr, DNA Serv Facil, Chicago, IL 60612 USA. [Shields, John P.] Univ Georgia, Ctr Adv Ultrastruct Res, Athens, GA 30602 USA. RP Elkins, JG (reprint author), Oak Ridge Natl Lab, BioEnergy Sci Ctr, Biosci Div, MS6038,POB 2008, Oak Ridge, TN 37831 USA. EM elkinsjg@ornl.gov RI van der Meer, Marcel/L-3450-2013; Sinninghe Damste, Jaap/F-6128-2011; Elkins, James/A-6199-2011; OI van der Meer, Marcel/0000-0001-6454-1752; Sinninghe Damste, Jaap/0000-0002-8683-1854; Elkins, James/0000-0002-8052-5688; Green, Stefan/0000-0003-2781-359X FU BioEnergy Science Center (BESC); Office of Biological and Environmental Research in the DOE Office of Science; Oak Ridge National Laboratory; U.S. Department of Energy [DE-AC05-00OR22725]; Netherlands Darwin Centre for Biogeosciences FX We thank Sarah J. Kauffman for her invaluable technical assistance. We also thank Brian P. Hedlund, Christie Hendrix, and the National Park Service for sample collection under permit #YELL-SCI-0115 (PI: Karl O. Stetter). Christopher W. Schadt and Dwayne A. Elias provided helpful comments during preparation of the manuscript. Support for S. D. H.-B. and J. G. E. was provided by the BioEnergy Science Center (BESC), which is a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science, Oak Ridge National Laboratory. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. The research was partially funded by the Netherlands Darwin Centre for Biogeosciences by a grant for a post-doctoral fellowship (R. A. G.) to J.S.S.D. NR 57 TC 8 Z9 9 U1 1 U2 54 PU SPRINGER JAPAN KK PI TOKYO PA CHIYODA FIRST BLDG EAST, 3-8-1 NISHI-KANDA, CHIYODA-KU, TOKYO, 101-0065, JAPAN SN 1431-0651 J9 EXTREMOPHILES JI Extremophiles PD MAR PY 2013 VL 17 IS 2 BP 251 EP 263 DI 10.1007/s00792-013-0512-1 PG 13 WC Biochemistry & Molecular Biology; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA 098UM UT WOS:000315574600006 PM 23345010 ER PT J AU Denholm, P Margolis, R Mai, T Brinkman, G Drury, E Hand, M Mowers, M AF Denholm, Paul Margolis, Robert Mai, Trieu Brinkman, Greg Drury, Easan Hand, Maureen Mowers, Matthew TI Bright Future SO IEEE POWER & ENERGY MAGAZINE LA English DT Article C1 [Denholm, Paul; Margolis, Robert; Mai, Trieu; Brinkman, Greg; Drury, Easan; Hand, Maureen; Mowers, Matthew] Natl Renewable Energy Lab, Golden, CO USA. RP Denholm, P (reprint author), Natl Renewable Energy Lab, Golden, CO USA. NR 6 TC 16 Z9 16 U1 0 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1540-7977 J9 IEEE POWER ENERGY M JI IEEE Power Energy Mag. PD MAR-APR PY 2013 VL 11 IS 2 BP 22 EP 32 DI 10.1109/MPE.2012.2234404 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA 099SP UT WOS:000315642200004 ER PT J AU Trueblood, C Coley, S Key, T Rogers, L Ellis, A Hansen, C Philpot, E AF Trueblood, Chris Coley, Steven Key, Tom Rogers, Lindsey Ellis, Abraham Hansen, Cliff Philpot, Elizabeth TI PV Measures Up for Fleet Duty SO IEEE POWER & ENERGY MAGAZINE LA English DT Article C1 [Trueblood, Chris; Coley, Steven; Key, Tom; Rogers, Lindsey] EPRI, Knoxville, TN USA. [Ellis, Abraham; Hansen, Cliff] Sandia Natl Labs, Livermore, CA 94550 USA. [Philpot, Elizabeth] Alabama Power Co, Birmingham, W Midlands, England. RP Trueblood, C (reprint author), EPRI, Knoxville, TN USA. NR 10 TC 8 Z9 8 U1 0 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1540-7977 J9 IEEE POWER ENERGY M JI IEEE Power Energy Mag. PD MAR-APR PY 2013 VL 11 IS 2 BP 33 EP 44 DI 10.1109/MPE.2012.2234405 PG 12 WC Engineering, Electrical & Electronic SC Engineering GA 099SP UT WOS:000315642200005 ER PT J AU Zhao, HH Zhang, HB Sharpe, P Hamanaka, B Yan, W Jeong, W AF Zhao, Haihua Zhang, Hongbin Sharpe, Phil Hamanaka, Blaise Yan, Wei Jeong, WoonSeong TI Ice Thermal Storage Systems for Nuclear Power Plant Supplemental Cooling and Peak Power Shifting SO JOURNAL OF ENERGY ENGINEERING-ASCE LA English DT Article DE Nuclear reactors; Cooling; Energy storage; Ice AB Availability of cooling water has been one of the major issues in the selection of nuclear power plant sites. Cooling water issues have frequently disrupted the normal operation at some nuclear power plants during heat waves and long droughts. One potential solution is to use ice thermal storage (ITS) systems that reduce cooling water requirements and boost the plants' thermal efficiency in hot hours. The ITS uses cheap off-peak electricity to make ice and uses the ice for supplemental cooling during peak demand time. The ITS also provides a way to shift a large amount of electricity from off-peak time to peak time. For once-through cooling plants near a limited water body, adding ITS can bring significant economic benefits and avoid forced derating and shutdown during extremely hot weather. For the new plants using dry cooling towers, adding the ITS systems can effectively reduce the efficiency loss during hot weather so that new plants could be considered in regions with a lack of cooling water. This paper will review light water reactor cooling issues and present the feasibility study results. DOI: 10.1061/(ASCE)EY.1943-7897.0000089. (C) 2013 American Society of Civil Engineers. C1 [Zhao, Haihua; Zhang, Hongbin] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Sharpe, Phil] GE Hitachi Nucl Energy, Wilmington, NC 28401 USA. [Hamanaka, Blaise] Mines Paristech, Paris, France. [Hamanaka, Blaise] Ecole Mines Paris, Paris, France. [Yan, Wei; Jeong, WoonSeong] Texas A&M Univ, Dept Architecture, College Stn, TX 77843 USA. RP Zhao, HH (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM haihua.zhao@inl.gov; hongbin.zhang@inl.gov; phil.sharpe@ge.com; blaise.hamanaka@mines-paristech.fr; wyan@archmail.tamu.edu; tamu.wsj@gmail.com FU U.S. Department of Energy, under DOE Idaho Operations Office [DE-AC07-05ID14517] FX This work is supported by the U.S. Department of Energy, under DOE Idaho Operations Office Contract DE-AC07-05ID14517. Accordingly, the U.S. government retains a nonexclusive, royaltyfree license to publish or reproduce the published form of this contribution, or allow others to do so, for U.S. government purposes. NR 16 TC 0 Z9 0 U1 0 U2 16 PU ASCE-AMER SOC CIVIL ENGINEERS PI RESTON PA 1801 ALEXANDER BELL DR, RESTON, VA 20191-4400 USA SN 0733-9402 J9 J ENERG ENG-ASCE JI J. Energy Eng.-ASCE PD MAR PY 2013 VL 139 IS 1 BP 41 EP 47 DI 10.1061/(ASCE)EY.1943-7897.0000089 PG 7 WC Energy & Fuels; Engineering, Civil SC Energy & Fuels; Engineering GA 097IJ UT WOS:000315466900008 ER PT J AU Ishii, N AF Ishii, Noriyuki TI Two-Dimensional Crystalline Array Formation of Glucuronide Transporter from Escherichia coli by the Use of Polystyrene Beads for Detergent Removal SO JOURNAL OF MEMBRANE BIOLOGY LA English DT Article DE Electron microscopy; Glucuronide transporter; GusB; Membrane protein; Two-dimensional crystallization ID MEMBRANE-PROTEINS; MELIBIOSE PERMEASE; SYSTEM; POLYPEPTIDE; CARRIER; NA+; H+ AB n-Dodecyl-beta-d-maltoside solubilized glucuronide transporter (GusB), the product of gusB gene from Escherichia coli, was treated with Bio-Beads as an agent for removing the detergent from a micellar solution under suitable combination with dimyristoylphosphatidylcholine. Optimizing conditions led to a two-dimensional crystalline array formation of GusB. The crystalline arrays appear to have a hexagonal lattice with layer group P6, the unit cell dimensions of a = b = 13.8 nm and gamma = 120A degrees. Each stain-protruding periodic unit showed approximately 11.8 +/- A 0.3 nm in a diameter in the inverse Fourier-filtered image to have formed with pentameric GusB (5 x 49.7 kDa). C1 [Ishii, Noriyuki] Natl Inst Adv Ind Sci & Technol, Biomed Res Inst, Tsukuba, Ibaraki 3058566, Japan. [Ishii, Noriyuki] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Mol & Cell Biol, Div Life Sci, Berkeley, CA 94720 USA. RP Ishii, N (reprint author), Natl Inst Adv Ind Sci & Technol, Biomed Res Inst, Tsukuba Cent 6,1-1-1 Higashi, Tsukuba, Ibaraki 3058566, Japan. EM ishii@ni.aist.go.jp RI Ishii, Noriyuki/E-5661-2011 OI Ishii, Noriyuki/0000-0002-4120-6203 FU Japan Science and Technology Corporation FX The author would like to express thanks to Prof. R. M. Glaeser for stimulating discussion, and Drs. F. M. Hendrickson and K. S. Kim for discussions and critical reading. The part of the research was financially supported by the Overseas Research Fellowship from Japan Science and Technology Corporation. NR 19 TC 0 Z9 0 U1 0 U2 7 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2631 J9 J MEMBRANE BIOL JI J. Membr. Biol. PD MAR PY 2013 VL 246 IS 3 BP 199 EP 207 DI 10.1007/s00232-012-9521-8 PG 9 WC Biochemistry & Molecular Biology; Cell Biology; Physiology SC Biochemistry & Molecular Biology; Cell Biology; Physiology GA 098BM UT WOS:000315518700003 PM 23188061 ER PT J AU Ye, XG Cui, ST de Almeida, VF Khomami, B AF Ye, Xianggui Cui, Shengting de Almeida, Valmor F. Khomami, Bamin TI Effect of varying the 1-4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model SO JOURNAL OF MOLECULAR MODELING LA English DT Article DE Alkanes; Chain stiffness; Intramolecular interaction; Molecular dynamics; OPLS; Scaling factor ID MOLECULAR-DYNAMICS SIMULATIONS; SELF-DIFFUSION COEFFICIENT; SYSTEM-SIZE DEPENDENCE; FORCE-FIELD; HYDROCARBON CHAINS; NUCLEIC-ACIDS; GAS-PHASE; CONFORMATION; PROTEINS; LIQUIDS AB A comprehensive molecular dynamics simulation study of n-alkanes using the optimized potential for liquid simulation with all-atoms (OPLS-AA) force field at ambient condition has been performed. Our results indicate that while simulations with the OPLS-AA force field accurately predict the liquid state mass density for n-alkanes with carbon number equal or less than 10, for n-alkanes with carbon number equal or exceeding 12, the OPLS-AA force field with the standard scaling factor for the 1-4 intramolecular Van der Waals and electrostatic interaction gives rise to a quasi-crystalline structure. We found that accurate predictions of the liquid state properties are obtained by successively reducing the aforementioned scaling factor for each increase of the carbon number beyond n-dodecane. To better understand the effects of reducing the scaling factor, its influence on the torsion potential profile, and the corresponding gauche-trans conformer distribution, heat of vaporization, melting point, and self-diffusion coefficient for n-dodecane were investigated. This relatively simple procedure enables more accurate predictions of the thermo-physical properties of longer n-alkanes. C1 [Ye, Xianggui; Cui, Shengting; Khomami, Bamin] Univ Tennessee, Dept Chem & Biomol Engn, Mat Res & Innovat Lab MRAIL, Knoxville, TN 37996 USA. [Khomami, Bamin] Univ Tennessee, Sustainable Energy & Res Ctr, Knoxville, TN 37996 USA. [de Almeida, Valmor F.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Cui, ST (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Mat Res & Innovat Lab MRAIL, Knoxville, TN 37996 USA. EM scui@utk.edu; bkhomami@utk.edu RI de Almeida, Valmor/P-5498-2016 OI de Almeida, Valmor/0000-0003-0899-695X FU US Department of Energy, Office of Nuclear Energy under the Nuclear Energy University Program (DOE-NEUP) [DE-AC07-051D14517]; DOE [DE-AC05-00OR22725] FX This work was supported by the US Department of Energy, Office of Nuclear Energy under the Nuclear Energy University Program (DOE-NEUP), contract number: DE-AC07-051D14517. Computing resources used at the Center for Advanced Modeling and Simulation at the Idaho National Laboratory through a collaboration with the Nuclear Energy Advanced Modeling and Simulation program of the Nuclear Energy Office of DOE are greatly appreciated. The Oak Ridge National Laboratory is managed by UT-Battelle, LLC for the DOE under contract No. DE-AC05-00OR22725. NR 29 TC 10 Z9 10 U1 4 U2 38 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1610-2940 J9 J MOL MODEL JI J. Mol. Model. PD MAR PY 2013 VL 19 IS 3 BP 1251 EP 1258 DI 10.1007/s00894-012-1651-5 PG 8 WC Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications SC Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science GA 095QP UT WOS:000315349800026 PM 23179764 ER PT J AU Fredrick, DM Gash, AE Landingham, RL Satcher, JH Munir, ZA AF Fredrick, Daniela M. Gash, Alexander E. Landingham, Richard L. Satcher, Joe H. Munir, Zuhair A. TI Sol gel synthesis and spark plasma sintering of lanthana-doped alumina glass SO JOURNAL OF NON-CRYSTALLINE SOLIDS LA English DT Article DE Alumina-lanthana glass; Spark plasma sintering ID OPTICAL-PROPERTIES; BULK; CRYSTALLIZATION; MICROSTRUCTURE; CONSOLIDATION; TEMPERATURE; ABSORPTION; TRANSITION; PRESSURE; ZIRCONIA AB Amorphous materials of eutectic composition in the La2O3-Al2O3 system were prepared from powders synthesized by the sol-gel method and then flame sprayed to form amorphous transparent beads similar to 10-150 mu m in diameter. These were subsequently consolidated by the spark plasma sintering (SPS) method. The final density of sintered samples showed a dependence on temperature and the applied pressure. The transmittance increased with temperature up to 860 degrees C, then decreased with further increase in temperature, as a consequence of crystallization. The measured glass transition and crystallization temperatures, T-g and T-x, are 845 and 905 degrees C, respectively. Crystallization below T-x is likely the consequence of the applied electric field during sintering. The highest observed transmittance in the red-end of the visible region (650 nm) was determined to be about 40%. The transmittance of sintered amorphous samples in the IR region was between about 50% and 60% with a significant broad absorption band at about 2.9 mu m. The occurrence of this band is attributed to the stretching of the O-H bond of residual OH species in the samples. (C) 2012 Elsevier B.V. All rights reserved. C1 [Fredrick, Daniela M.; Munir, Zuhair A.] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Gash, Alexander E.; Landingham, Richard L.; Satcher, Joe H.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. RP Munir, ZA (reprint author), Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. EM zamunir@ucdavis.edu NR 35 TC 2 Z9 2 U1 3 U2 39 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3093 J9 J NON-CRYST SOLIDS JI J. Non-Cryst. Solids PD MAR 1 PY 2013 VL 363 BP 64 EP 69 DI 10.1016/j.jnoncrysol.2012.11.044 PG 6 WC Materials Science, Ceramics; Materials Science, Multidisciplinary SC Materials Science GA 098IJ UT WOS:000315542400011 ER PT J AU Ramey, JA Young, PD AF Ramey, John A. Young, Phil D. TI A comparison of regularization methods applied to the linear discriminant function with high-dimensional microarray data SO JOURNAL OF STATISTICAL COMPUTATION AND SIMULATION LA English DT Article DE linear discriminant analysis; covariance-matrix regularization; high-dimensional supervised classification; microarray data; expected error rate ID GENE-EXPRESSION DATA; COVARIANCE-MATRIX ESTIMATION; CLASSIFICATION; CANCER; PREDICTION; PARAMETER; TUMOR; BIAS AB Classification of gene expression microarray data is important in the diagnosis of diseases such as cancer, but often the analysis of microarray data presents difficult challenges because the gene expression dimension is typically much larger than the sample size. Consequently, classification methods for microarray data often rely on regularization techniques to stabilize the classifier for improved classification performance. In particular, numerous regularization techniques, such as covariance-matrix regularization, are available, which, in practice, lead to a difficult choice of regularization methods. In this paper, we compare the classification performance of five covariance-matrix regularization methods applied to the linear discriminant function using two simulated high-dimensional data sets and five well-known, high-dimensional microarray data sets. In our simulation study, we found the minimum distance empirical Bayes method reported in Srivastava and Kubokawa [Comparison of discrimination methods for high dimensional data, J. Japan Statist. Soc. 37(1) (2007), pp. 123134], and the new linear discriminant analysis reported in Thomaz, Kitani, and Gillies [A Maximum Uncertainty LDA-based approach for Limited Sample Size problems with application to Face Recognition, J. Braz. Comput. Soc. 12(1) (2006), pp. 112], to perform consistently well and often outperform three other prominent regularization methods. Finally, we conclude with some recommendations for practitioners. C1 [Ramey, John A.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Ramey, John A.; Young, Phil D.] Baylor Univ, Dept Stat Sci, Waco, TX 76798 USA. RP Ramey, JA (reprint author), Pacific NW Natl Lab, POB 999,MSIN K7-20, Richland, WA 99352 USA. EM john.ramey@pnnl.gov NR 47 TC 0 Z9 0 U1 2 U2 11 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0094-9655 EI 1563-5163 J9 J STAT COMPUT SIM JI J. Stat. Comput. Simul. PD MAR 1 PY 2013 VL 83 IS 3 BP 581 EP 596 DI 10.1080/00949655.2011.625946 PG 16 WC Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA 093JO UT WOS:000315188300014 ER PT J AU Svetikov, V Peroz, C Ivonin, I Dhuey, S Cabrini, S Babin, S Goltsov, A Yankov, V AF Svetikov, Vladimir Peroz, Christophe Ivonin, Igor Dhuey, Scott Cabrini, Stefano Babin, Sergey Goltsov, Alexander Yankov, Vladimir TI Selection of high-order lateral modes in broad area laser diode by digital planar hologram SO JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS LA English DT Article ID AXIS EXTERNAL-CAVITY; SEMICONDUCTOR-LASER; FILAMENTATION; ARRAY AB Experimental results are presented on selection of high-order modes in broad aperture laser diode coupled with digital planar hologram (DPH). Computer-generated hologram DPH fabricated on SiO2Gex waveguide core determines the spectrum and field distribution at the laser output. The technology allows a temperature-stable spectral narrowing down to 0.6 nm and a decrease of the far-field distribution width from 6.5 degrees to 2 degrees. These results open a novel route for increasing the brightness and wavelength temperature stabilization of high-power laser diodes by coupling with planar photonic circuit. (c) 2013 Optical Society of America C1 [Svetikov, Vladimir; Ivonin, Igor; Goltsov, Alexander] Nanooptika LLC, Troitsk 142191, Moscow Reg, Russia. [Peroz, Christophe; Babin, Sergey] ABeam Technol, Castro Valley, CA 94546 USA. [Dhuey, Scott; Cabrini, Stefano] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Yankov, Vladimir] Nanoopt Devices, Washington Township, NJ 07676 USA. RP Svetikov, V (reprint author), Nanooptika LLC, Sirenevyi Blvd 1,Suite 7, Troitsk 142191, Moscow Reg, Russia. EM svetikov@nanoopticdevices.com RI Foundry, Molecular/G-9968-2014 NR 20 TC 1 Z9 1 U1 0 U2 23 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 0740-3224 J9 J OPT SOC AM B JI J. Opt. Soc. Am. B-Opt. Phys. PD MAR PY 2013 VL 30 IS 3 BP 610 EP 614 PG 5 WC Optics SC Optics GA 099EO UT WOS:000315603400019 ER PT J AU Ni, PA Logan, BG Lund, SM Alexander, N Bieniosek, FM Cohen, RH Roth, M Schaumann, G AF Ni, P. A. Logan, B. G. Lund, S. M. Alexander, N. Bieniosek, F. M. Cohen, R. H. Roth, M. Schaumann, G. TI Feasibility study of the magnetic beam self-focusing phenomenon in a stack of conducting foils: Application to TNSA proton beams SO LASER AND PARTICLE BEAMS LA English DT Article DE Magnetic pinch; Particle beam self-focusing; Proton fast ignition; TNSA proton beam collimation; TNSA proton beam focusing ID LASER; ELECTRON; ACCELERATION; TARGET AB This paper investigates prospects of utilizing a high-power laser-driven target-normal-sheath-acceleration proton beam for the experimental demonstration of the magnetic self-focusing phenomenon in charged particle beams. In the proposed concept, focusing is achieved by propagating a space-charge dominated ion beam through a stack of thin conducting and grounded foils separated by vacuum gaps. As the beam travels through the system, image charges build up at the foils and generate electric field that counteracts the beam's electrostatic self-field - a dominant force responsible for expansion of a high current beam. Once the electrostatic self-field is "neutralized" by the image charges, the beam currents magnetic self-field will do the focusing. The focal spot size and focal length depends on the choice of a number of foils and distance between foils. Considering the typical electrical current level of a target-normal-sheath-acceleration proton beam, we conclude that it is feasible to focus or collimate a beam within tens of millimeters distance, e.g., using 200-1000 Al foils, 0.5 mu m thick each, with foil spacing ranging from 25 mu m to 100 mu m. These requirements are within technical capabilities of modern target fabrication, thus allowing the first possible demonstration of the pinch effect with heavy ion beams. C1 [Ni, P. A.; Logan, B. G.; Bieniosek, F. M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Lund, S. M.; Cohen, R. H.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Roth, M.; Schaumann, G.] Tech Univ Darmstadt, Darmstadt, Germany. [Alexander, N.] Gen Atom Co, San Diego, CA USA. RP Ni, PA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM pani@lbl.gov FU U.S. Department of Energy at the Lawrence Berkeley and Lawrence Livermore and National Laboratories [DE-AC02-05CH11231, DE-AC52-07NA27344] FX Author would like to thank Joe Kwan (LBNL), Christopher McGuffey (UCSD), Claudio Bellei (LLNL), Andy Faltens (LBNL), and Oliver Deppert (TU-Darmstadt) for the fruitful technical discussions. This research was performed under the auspices of the U.S. Department of Energy at the Lawrence Berkeley and Lawrence Livermore and National Laboratories under contract numbers DE-AC02-05CH11231 and DE-AC52-07NA27344. Finally, the authors sadly note the untimely passing of our friend, colleague, and co-author Frank Bieniosek. His clarity of scientific vision, his energy and enthusiasm, his guidance, and his companionship are much missed. NR 28 TC 5 Z9 6 U1 1 U2 9 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0263-0346 J9 LASER PART BEAMS JI Laser Part. Beams PD MAR PY 2013 VL 31 IS 1 BP 81 EP 88 DI 10.1017/S0263034612001000 PG 8 WC Physics, Applied SC Physics GA 096DJ UT WOS:000315383900011 ER PT J AU Wang, YM Yu, MY Chen, ZY Lu, GM AF Wang, Youmei Yu, M. Y. Chen, Z. Y. Lu, Gaimin TI Excitation of large amplitude wake electron oscillations in adiabatic plasma SO LASER AND PARTICLE BEAMS LA English DT Article DE Adiabatic electron plasma; Excitation of nonlinear plasma waves; Wakefields ID PARTICLE-ACCELERATION; LASER-PULSES; WAVES; BEAMS AB Electron plasma waves excited and/or modified by finite objects such as laser and charged particle pulses are investigated nonperturbatively using a simple model where the driver is unaffected by the interaction. It is shown that smooth as well as sharply peaked electron plasma wake waves of large amplitude can exist. In particular, two charged pulses moving in tandem can excite a highly localized electron plasma wave without producing the expected long wake wave, a configuration that should be particularly useful for efficient trapping and acceleration of electrons to high energies. C1 [Wang, Youmei] Hangzhou Dianzi Univ, Dept Phys, Sch Sci, Hangzhou, Zhejiang, Peoples R China. [Wang, Youmei; Yu, M. Y.] Zhejiang Univ, Dept Phys, Inst Fus Theory & Simulat, Hangzhou 310027, Peoples R China. [Yu, M. Y.] Ruhr Univ Bochum, Inst Theoret Phys 1, Bochum, Germany. [Chen, Z. Y.] Beijing Univ Chem Technol, Dept Phys, Beijing 100029, Peoples R China. [Chen, Z. Y.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Lu, Gaimin] Southwestern Inst Phys, Chengdu, Peoples R China. RP Yu, MY (reprint author), Zhejiang Univ, Dept Phys, Inst Fus Theory & Simulat, Hangzhou 310027, Peoples R China. EM myyu@zju.edu.cn FU Ministry of Science and Technology [2011GB105000]; National Nature Science Foundation of China [10835003, 11247007]; National Basic Research Program of China [2008CB717806] FX This work was supported by the Ministry of Science and Technology (2011GB105000), the National Nature Science Foundation of China (10835003 and 11247007), and the National Basic Research Program of China (2008CB717806). NR 38 TC 3 Z9 3 U1 0 U2 1 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0263-0346 J9 LASER PART BEAMS JI Laser Part. Beams PD MAR PY 2013 VL 31 IS 1 BP 155 EP 161 DI 10.1017/S0263034612000973 PG 7 WC Physics, Applied SC Physics GA 096DJ UT WOS:000315383900021 ER PT J AU Mander, BA Rao, V Lu, B Saletin, JM Lindquist, JR Ancoli-Israel, S Jagust, W Walker, MP AF Mander, Bryce A. Rao, Vikram Lu, Brandon Saletin, Jared M. Lindquist, John R. Ancoli-Israel, Sonia Jagust, William Walker, Matthew P. TI Prefrontal atrophy, disrupted NREM slow waves and impaired hippocampal-dependent memory in aging SO NATURE NEUROSCIENCE LA English DT Article ID GROWTH-HORMONE; EEG SLEEP; CONSOLIDATION; YOUNG; MEN; DYNAMICS; DECLINE; SCALE AB Aging has independently been associated with regional brain atrophy, reduced slow wave activity (SWA) during non rapid eye movement (NREM) sleep and impaired long-term retention of episodic memories. However, whether the interaction of these factors represents a neuropatholgical pathway associated with cognitive decline in later life remains unknown. We found that age-related medial prefrontal cortex (mPFC) gray-matter atrophy was associated with reduced NREM SWA in older adults, the extent to which statistically mediated the impairment of overnight sleep dependent memory retention. Moreover, this memory impairment was further associated with persistent hippocampal activation and reduced task-related hippocampal-prefrontal cortex functional connectivity, potentially representing impoverished hippocampal-neocortical memory transformation. Together, these data support a model in which age-related mPFC atrophy diminishes SWA, the functional consequence of which is impaired long-term memory. Such findings suggest that sleep disruption in the elderly, mediated by structural brain changes, represents a contributing factor to age-related cognitive decline in later life C1 [Mander, Bryce A.; Rao, Vikram; Saletin, Jared M.; Lindquist, John R.; Walker, Matthew P.] Univ Calif Berkeley, Sleep & Neuroimaging Lab, Berkeley, CA 94720 USA. [Lu, Brandon] Calif Pacific Med Ctr, Div Pulm & Crit Care Med, San Francisco, CA USA. [Ancoli-Israel, Sonia] Univ Calif San Diego, Dept Psychiat, La Jolla, CA 92093 USA. [Jagust, William; Walker, Matthew P.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Jagust, William] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Life Sci Div, Berkeley, CA 94720 USA. RP Mander, BA (reprint author), Univ Calif Berkeley, Sleep & Neuroimaging Lab, Berkeley, CA 94720 USA. EM bamander@berkeley.edu; mpwalker@berkeley.edu RI Rao, Vikram/J-6931-2016; OI Saletin, Jared/0000-0002-8547-0161 FU US National Institutes of Health [R01-AG031164, R01-AG034570, R01-AG08415, F32-AG039170] FX We thank M. Belshe, M. Shatter, M. Binod, S. Bowditch, C. Dang, A. Hayenga, A. Horn, E. Hur, C. Markeley, E. Mormino, M. Nicholas, L. Zhang and A. Zhu for their assistance, A. Mander for his aid in task design, and M. Rubens and A. Gazzaley for use of their aging template brain. This work was supported by awards R01-AG031164 (M.P.W.), R01-AG034570 (W.J.), R01-AG08415 (S.A.-I.) and F32-AG039170 (B.A.M.) from the US National Institutes of Health. NR 34 TC 98 Z9 102 U1 6 U2 49 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1097-6256 J9 NAT NEUROSCI JI Nat. Neurosci. PD MAR PY 2013 VL 16 IS 3 BP 357 EP 364 DI 10.1038/nn.3324 PG 8 WC Neurosciences SC Neurosciences & Neurology GA 097LE UT WOS:000315474800019 PM 23354332 ER PT J AU Shin, JB Krey, JF Hassan, A Metlagel, Z Tauscher, AN Pagana, JM Sherman, NE Jeffery, ED Spinelli, KJ Zhao, HY Wilmarth, PA Choi, D David, LL Auer, M Barr-Gillespie, PG AF Shin, Jung-Bum Krey, Jocelyn F. Hassan, Ahmed Metlagel, Zoltan Tauscher, Andrew N. Pagana, James M. Sherman, Nicholas E. Jeffery, Erin D. Spinelli, Kateri J. Zhao, Hongyu Wilmarth, Phillip A. Choi, Dongseok David, Larry L. Auer, Manfred Barr-Gillespie, Peter G. TI Molecular architecture of the chick vestibular hair bundle SO NATURE NEUROSCIENCE LA English DT Article ID SCAFFOLDING PROTEIN EBP50; INNER-EAR; CELL STEREOCILIA; SENSORY EPITHELIA; PLASMA-MEMBRANE; ERM PROTEINS; ACTIN; LOCALIZATION; HEARING; BIOLOGY AB Hair bundles of the inner ear have a specialized structure and protein composition that underlies their sensitivity to mechanical stimulation. Using mass spectrometry, we identified and quantified >1,100 proteins, present from a few to 400,000 copies per stereocilium, from purified chick bundles; 336 of these were significantly enriched in bundles. Bundle proteins that we detected have been shown to regulate cytoskeleton structure and dynamics, energy metabolism, phospholipid synthesis and cell signaling. Three-dimensional imaging using electron tomography allowed us to count the number of actin-actin cross-linkers and actin-membrane connectors; these values compared well to those obtained from mass spectrometry. Network analysis revealed several hub proteins, including RDX (radixin) and SLC9A3R2 (NHERF2), which interact with many bundle proteins and may perform functions essential for bundle structure and function. The quantitative mass spectrometry of bundle proteins reported here establishes a framework for future characterization of dynamic processes that shape bundle structure and function. C1 [Shin, Jung-Bum; Pagana, James M.] Univ Virginia, Dept Neurosci, Charlottesville, VA USA. [Shin, Jung-Bum; Krey, Jocelyn F.; Pagana, James M.; Spinelli, Kateri J.; Zhao, Hongyu; Barr-Gillespie, Peter G.] Oregon Hlth & Sci Univ, Oregon Hearing Res Ctr, Portland, OR 97201 USA. [Hassan, Ahmed; Metlagel, Zoltan; Tauscher, Andrew N.; Auer, Manfred] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Sherman, Nicholas E.; Jeffery, Erin D.] Univ Virginia, WM Keck Biomed Mass Spectrometry Lab, Charlottesville, VA USA. [Wilmarth, Phillip A.] Oregon Hlth & Sci Univ, Dept Biochem & Mol Biol, Portland, OR 97201 USA. [Choi, Dongseok] Oregon Hlth & Sci Univ, Dept Publ Hlth & Prevent Med, Portland, OR 97201 USA. [Barr-Gillespie, Peter G.] Oregon Hlth & Sci Univ, Vollum Inst, Portland, OR 97201 USA. RP Barr-Gillespie, PG (reprint author), Oregon Hlth & Sci Univ, Oregon Hearing Res Ctr, Portland, OR 97201 USA. EM gillespp@ohsu.edu OI Spinelli, Kateri/0000-0002-6290-0886; Barr-Gillespie, Peter/0000-0002-9787-5860 FU US National Institutes of Health (NIH) National Center for Research Resources [RR017573]; National Center for Research Resources (NIH) [S10 RR023432, S10 RR025440]; NIH [K99/R00 DC009412, F32 DC012455, R01 DC002368, R01 DC011034, P30 DC005983, R01 EY007755, P30 EY10572, P01 GM051487] FX Mass spectrometry was carried out by the W.M. Keck Biomedical Mass Spectrometry Laboratory and The University of Virginia Biomedical Research Facility. We thank K. McDonald, R. Zalpuri and G. Min of the University of California Berkeley Electron Microscopy Laboratory for assistance with high-pressure freezing and imaging; D. Jorgens provided mentoring in high-pressure freezing. We would like to thank A. Cheng, B. Carragher and C. Potter for help with electron microscopy data collection at the National Resource for Automated Molecular Microscopy, supported by US National Institutes of Health (NIH) National Center for Research Resources grant RR017573. For technical assistance, we acknowledge A. Snyder of the Advanced Light Microscopy Core at The Jungers Center (Oregon Health & Science University), supported by shared instrumentation grants S10 RR023432 and S10 RR025440 from the National Center for Research Resources (NIH). Work described here was supported by NIH grants K99/R00 DC009412 (J.B.S.), F32 DC012455 (J.F.K.), R01 DC002368 (P.G.B.-G.), R01 DC011034 (P.G.B.-G.), P30 DC005983 (P.G.B.-G.), R01 EY007755 (L.L.D.), P30 EY10572 (L L D) and P01 GM051487 (M.A.). NR 50 TC 50 Z9 50 U1 3 U2 20 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1097-6256 J9 NAT NEUROSCI JI Nat. Neurosci. PD MAR PY 2013 VL 16 IS 3 BP 365 EP 374 DI 10.1038/nn.3312 PG 10 WC Neurosciences SC Neurosciences & Neurology GA 097LE UT WOS:000315474800020 PM 23334578 ER PT J AU Lewis, EE Li, YZ Smith, MA Yang, WS Wollaber, AB AF Lewis, E. E. Li, Yunzhao Smith, M. A. Yang, W. S. Wollaber, Allan B. TI Preconditioned Krylov Solution of Response Matrix Equations SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article ID MULTIGROUP DIFFUSION; NEUTRON-TRANSPORT; NODAL METHOD; GMRES AB Multigrid-preconditioned Krylov methods are applied to within-group response matrix equations of the type derived from the variational nodal method for neutron transport with interface conditions represented by orthogonal polynomials in space and spherical harmonics in angle. Since response matrix equations result in nonsymmetric coefficient matrices, the generalized minimal residual (GMRES) Krylov method is employed. Two acceleration methods are employed: response matrix aggregation and multigrid preconditioning. Without approximation, response matrix aggregation combines fine-mesh response matrices into coarse-mesh response matrices with piecewise-orthogonal polynomial interface conditions; this may also be viewed as a form of nonoverlapping domain decomposition on the coarse grid. Two-level multigrid preconditioning is also applied to the GMRES method by performing auxiliary iterations with one degree of freedom per interface that conserve neutron balance for three types of interface conditions: (a) p preconditioning is applied to orthogonal polynomial interface conditions (in conjunction with matrix aggregation), (b) h preconditioning to piecewise-constant interface conditions, and (c) h-p preconditioning to piecewise-orthogonal polynomial interface conditions. Alternately, aggregation is employed outside the GMRES algorithm to coarsen the grid, and multigrid preconditioning is then applied to the coarsened equations. The effectiveness of the combined aggregation and preconditioning techniques is demonstrated in two dimensions on a fixed-source, within-group neutron diffusion problem approximating the fast group of a pressurized water reactor configuration containing six fuel assemblies. C1 [Lewis, E. E.] Northwestern Univ, Dept Mech Engn, Evanston, IL 60208 USA. [Li, Yunzhao] Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Shaanxi, Peoples R China. [Smith, M. A.; Yang, W. S.; Wollaber, Allan B.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Lewis, EE (reprint author), Northwestern Univ, Dept Mech Engn, Evanston, IL 60208 USA. EM e-lewis@northwestern.edu RI Lewis, Elmer/B-7597-2009; OI Yang, Won Sik/0000-0003-0734-6023; Wollaber, Allan/0000-0001-5997-9610 FU U.S. Department of Energy [DE-AC02-06CH11357]; Chinese Scholarship Council Postgraduate Scholarship Program FX This work was supported in part by the U.S. Department of Energy under contract DE-AC02-06CH11357. One author (Y. L.) was partially supported by the Chinese Scholarship Council Postgraduate Scholarship Program. NR 25 TC 1 Z9 1 U1 0 U2 5 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD MAR PY 2013 VL 173 IS 3 BP 222 EP 232 PG 11 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 098IG UT WOS:000315542100002 ER PT J AU Wollaber, AB Larsen, EW Densmore, JD AF Wollaber, Allan B. Larsen, Edward W. Densmore, Jeffery D. TI A Discrete Maximum Principle for the Implicit Monte Carlo Equations SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article ID RADIATIVE-TRANSFER; TIME AB It is well known that temperature solutions of the Implicit Monte Carlo (IMC) equations can exceed the external boundary temperatures, a violation of the "maximum principle." Previous attempts to prescribe a maximum value of the time-step size Delta(t) that is sufficient to eliminate these violations have recommended a Delta(t) that is typically too small to be used in practice and that appeared to be much too conservative when compared to the actual Delta(t) required to prevent maximum principle violations in numerical solutions of the IMC equations. In this paper we derive a new, approximate estimator for the maximum time-step size that includes the spatial-grid size Delta(x) of the temperature field. We also provide exact necessary and sufficient conditions on the maximum time-step size that are easier to calculate. These explicitly demonstrate that the effect of coarsening Delta(x) is to reduce the limitation on Delta(t). This helps explain the overly conservative nature of the earlier, grid-independent results. We demonstrate that the new time-step restriction is a much more accurate predictor of violations of the maximum principle. We discuss how the implications of the new, grid-dependent time-step restriction can affect IMC solution algorithms. C1 [Wollaber, Allan B.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Larsen, Edward W.] Univ Michigan, Ann Arbor, MI 48109 USA. [Densmore, Jeffery D.] Bettis Atom Power Lab, West Mifflin, PA 15122 USA. RP Wollaber, AB (reprint author), Los Alamos Natl Lab, CCS 2,POB 1663,MS D409, Los Alamos, NM 87545 USA. EM wollaber@lanl.gov OI Wollaber, Allan/0000-0001-5997-9610 FU Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX This research was performed for Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52-06NA25396. NR 13 TC 4 Z9 4 U1 0 U2 0 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD MAR PY 2013 VL 173 IS 3 BP 259 EP 275 PG 17 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 098IG UT WOS:000315542100004 ER PT J AU Mervin, BT Mosher, SW Wagner, JC Maldonado, GI AF Mervin, Brenden T. Mosher, Scott W. Wagner, John C. Maldonado, G. I. TI Uncertainty Underprediction in Monte Carlo Eigenvalue Calculations SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article AB It is well-known that statistical estimates obtained from Monte Carlo criticality simulations can be adversely affected by cycle-to-cycle correlations in the fission source, which can lead to estimates of statistical uncertainties that are lower than the true uncertainty by a factor of 5 or more. However, several other more fundamental issues such as adequate source sampling over the fissionable regions and source convergence can have a significant impact on the uncertainties for the calculated eigenvalue and localized tally means, and these issues may be mistaken for effects resulting from cycle-to-cycle correlations. In worst-case scenarios, the uncertainty may be underpredicted by a factor of 40 or more. Since Monte Carlo methods are widely used in criticality safety applications and are increasingly being used for benchmarking reactor analyses, an in-depth understanding of the effects of these issues must be developed in order to support the practical use of Monte Carlo software packages. A rigorous statistical analysis of eigenvalue and localized tally results in Monte Carlo criticality calculations is presented using the SCALE/KENO-VI (continuous-energy version) and MCNP codes. The purpose of this analysis is to investigate the underprediction of uncertainty and its sensitivity to problem characteristics and calculational parameters using two of the most widely used Monte Carlo criticality codes. For the problems considered here, which are fuel rod and fuel assembly problems with reflecting boundary conditions on all four horizontal sides, we show that adequate source convergence along with proper specification of Monte Carlo parameters can reduce the magnitude of uncertainty underprediction to reasonable levels, below a factor of 2 in most cases. C1 [Mervin, Brenden T.; Maldonado, G. I.] Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA. [Mosher, Scott W.; Wagner, John C.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Mervin, BT (reprint author), Univ Tennessee, Dept Nucl Engn, 311 Pasqua Engn Bldg, Knoxville, TN 37996 USA. EM bmervin@utk.edu RI Wagner, John/K-3644-2015; OI Wagner, John/0000-0003-0257-4502; Maldonado, Guillermo/0000-0001-7377-4494 FU National Nuclear Security Administration's Office of Nonproliferation and International Security; University of Tennessee's Science Alliance's Joint Directed Research and Development Fund as well as Oak Ridge National Laboratory; UT-Battelle, LLC [DE-AC05-00OR22725]; U.S. Department of Energy FX This research was performed under appointment to the U.S. Department of Energy Nuclear Nonproliferation International Safeguards Graduate Fellowship Program sponsored by the National Nuclear Security Administration's Office of Nonproliferation and International Security. The authors also acknowledge additional support provided by the University of Tennessee's Science Alliance's Joint Directed Research and Development Fund as well as Oak Ridge National Laboratory, both of which have helped support student involvement in this project. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the U.S. Department of Energy. NR 15 TC 3 Z9 4 U1 0 U2 5 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD MAR PY 2013 VL 173 IS 3 BP 276 EP 292 PG 17 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 098IG UT WOS:000315542100005 ER PT J AU Piet, SJ Hoffman, EA Bays, SE Matthern, GE Jacobson, JJ Clement, R Gerts, DW AF Piet, Steven J. Hoffman, Edward A. Bays, Samuel E. Matthern, Gretchen E. Jacobson, Jacob J. Clement, Ryan Gerts, David W. TI FUEL CYCLE SYSTEM ANALYSIS IMPLICATIONS OF SODIUM-COOLED METAL-FUELED FAST REACTOR TRANSURANIC CONVERSION RATIO SO NUCLEAR TECHNOLOGY LA English DT Article DE fast reactors; conversion ratio; breeding ratio ID EBR-II; SAFETY AB If advanced fuel cycles are to include a large number of fast reactors (FRs), what should be the transuranic (TRU) conversion ratio (CR)? The nuclear energy era started with the assumption that they should be breeder reactors (CR > 1), but the full range of possible CRs eventually received attention. For example, during the recent U.S. Global Nuclear Energy Partnership program, the proposal was burner reactors (CR < 1). Yet, more recently, Massachusetts Institute of Technology's "Future of the Nuclear Fuel Cycle" proposed CR similar to 1. Meanwhile, the French company EDF remains focused on breeders. At least one of the reasons for the differences of approach is different fuel cycle objectives. To clarify matters, this paper analyzes the impact of TRU CR on many parameters relevant to fuel cycle systems and therefore spans a broad range of topic areas. The analyses are based on a FR physics parameter scan of TRU CR from 0 to similar to 1.8 in a sodium-cooled metal-fueled FR (SMFR), in which the fuel from uranium-oxide-fueled light water reactors (LWRs) is recycled directly to FRs and FRs displace LWRs in the fleet. In this instance, the FRs are sodium cooled and metal fueled. Generally, it is assumed that all TRU elements are recycled, which maximizes uranium ore utilization for a given TRU CR and waste radiotoxicity reduction and is consistent with the assumption of used metal fuel separated by electrochemical means. In these analyses, the fuel burnup was constrained by imposing a neutron fluence limit to fuel cladding to the same constant value. This paper first presents static, time-independent measures of performance for the LWR -> FR fuel cycle, including mass, heat, gamma emission, radio toxicity, and the two figures of merit for materials for weapon attractiveness developed by C. Bathke et al. No new fuel cycle will achieve a static equilibrium in the foreseeable future. Therefore, additional analyses are shown with dynamic, time-dependent measures of performance including uranium usage, TRU inventory, and radiotoxicity to evaluate the complex impacts of transition from the current uranium-fueled LWR system, and other more realistic impacts that may not be intuited from the time-independent steady-state conditions of the end-state fuel cycle. These analyses were performed using the Verifiable Fuel Cycle Simulation Model VISION. Compared with static calculations, dynamic results paint a different picture of option space and the urgency of starting a FR fleet. For example, in a static analysis, there is a sharp increase in uranium utilization as CR exceeds 1.0 (burner versus breeder). However, in dynamic analyses that examine uranium use over the next 1 to 2 centuries, behavior as CR crosses the 1.0 threshold is smooth, and other parameters such as the time required outside of reactors to recycle fuel become important. Overall, we find that there is no unambiguously superior value of TRU CR; preferences depend on the relative importance of different fuel cycle system objectives. C1 [Piet, Steven J.; Bays, Samuel E.; Matthern, Gretchen E.; Jacobson, Jacob J.; Clement, Ryan; Gerts, David W.] Idaho Natl Lab, Idaho Falls, ID USA. [Hoffman, Edward A.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Piet, SJ (reprint author), Idaho Natl Lab, Idaho Falls, ID USA. EM pietsteven@hotmail.com FU U.S. Department of Energy (DOE) Office of Nuclear Energy, Science, and Technology under DOE Idaho Operations Office [DE-AC07-05ID14517] FX This paper was prepared for the U.S. Department of Energy (DOE) Office of Nuclear Energy, Science, and Technology under DOE Idaho Operations Office contract DE-AC07-05ID14517. NR 66 TC 0 Z9 0 U1 0 U2 5 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 J9 NUCL TECHNOL JI Nucl. Technol. PD MAR PY 2013 VL 181 IS 3 BP 427 EP 458 PG 32 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 096SY UT WOS:000315425800003 ER PT J AU Tzanos, CP Popov, M AF Tzanos, Constantine P. Popov, Maxim TI LARGE-EDDY SIMULATION OF TURBULENT FLOW WITH HEAT TRANSFER IN A ROD BUNDLE SO NUCLEAR TECHNOLOGY LA English DT Article DE large-eddy simulation of turbulence; computational fluid dynamics; large-eddy simulation of heat transfer ID TUBE BUNDLE; RANS; LES AB To assess the accuracy of large-eddy simulation (LES) predictions for flow without and with heat transfer in a rod bundle, analyses were performed with a constant-coefficient Smagorinsky LES model, and numerical predictions were compared with experimental measurements in a heated triangular rod array. First, flow simulations without heat transfer were performed with one and two channels at the central region of the bundle, and simulation predictions were compared with the experimental data. For the normalized mean axial velocity and the axial component of the turbulent intensity, the predictions of the one-channel model are nearly identical with those of the two-channel model. For the other turbulence parameters, the predictions of the one-channel model are either identical or are mostly in good agreement with those of the two-channel model. LES predictions for the mean axial velocity agree well with experimental measurements. Predictions of the axial component of the turbulent intensity agree well with experimental measurements for most of the points of measurement. Predictions of the other parameters of turbulence agree well to reasonably well with measurements. Because LES simulations are computationally very demanding, the LES simulation of heat transfer was performed only with the one-channel model. LES predicts the temperature of the rod surface within the range of the experimental error. The profile (log law) of the dimensionless fluid temperature T+ predicted by LES has the same slope as that derived from the measurements, but it has a significantly higher constant. The turbulent intensity of temperature is predicted well to reasonably well. The turbulent heat flux in the axial direction and the radial direction is predicted well at points away from the wall, but there is significant discrepancy between predictions and measurements close to the wall. The predicted turbulent heat flux in the azimuthal direction agrees very well to quite well with measurements. C1 [Tzanos, Constantine P.] Argonne Natl Lab, Argonne, IL 60439 USA. [Popov, Maxim] Sarov Engn Ctr, Satis 607328, Nizhny Novgorod, Russia. RP Tzanos, CP (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM tzanos@anl.gov NR 11 TC 0 Z9 0 U1 4 U2 13 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD MAR PY 2013 VL 181 IS 3 BP 466 EP 478 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 096SY UT WOS:000315425800005 ER PT J AU Thanos, PK Subrize, M Delis, F Cooney, RN Culnan, D Sun, MJ Wang, GJ Volkow, ND Hajnal, A AF Thanos, Panayotis K. Subrize, Mike Delis, Foteini Cooney, Robert N. Culnan, Derek Sun, Mingjie Wang, Gene-Jack Volkow, Nora D. Hajnal, Andras TI Gastric Bypass Increases Ethanol and Water Consumption in Diet-Induced Obese Rats (vol 22, pg 1884, 2012) SO OBESITY SURGERY LA English DT Correction C1 [Thanos, Panayotis K.; Volkow, Nora D.] NIAAA, Lab Neuroimaging, Intramural Program, NIH, Bethesda, MD USA. [Thanos, Panayotis K.; Subrize, Mike; Delis, Foteini; Wang, Gene-Jack] Brookhaven Natl Lab, Behav Neuropharmacol & Neuroimaging Lab, Upton, NY 11973 USA. [Sun, Mingjie; Hajnal, Andras] Penn State Univ, Dept Neural & Behav Sci, University Pk, PA 16802 USA. [Culnan, Derek] Penn State Univ, Dept Surg, University Pk, PA 16802 USA. [Cooney, Robert N.; Sun, Mingjie; Hajnal, Andras] Penn State Univ, Dept Surg, Coll Med, Hershey, PA USA. RP Thanos, PK (reprint author), NIAAA, Lab Neuroimaging, Intramural Program, NIH, Bethesda, MD USA. EM thanos@bnl.gov NR 1 TC 0 Z9 0 U1 0 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0960-8923 J9 OBES SURG JI Obes. Surg. PD MAR PY 2013 VL 23 IS 3 BP 424 EP 424 DI 10.1007/s11695-012-0842-6 PG 1 WC Surgery SC Surgery GA 096VZ UT WOS:000315434100024 ER PT J AU Ye, CY Li, T Yin, HF Weston, DJ Tuskan, GA Tschaplinski, TJ Yang, XH AF Ye, Chu-Yu Li, Ting Yin, Hengfu Weston, David J. Tuskan, Gerald A. Tschaplinski, Timothy J. Yang, Xiaohan TI Evolutionary analyses of non-family genes in plants SO PLANT JOURNAL LA English DT Article DE comparative genomics; evolution; functional genomics; non-family genes; plant genome ID ARABIDOPSIS-THALIANA; SUBCELLULAR-LOCALIZATION; EXPRESSION DATA; DUPLICATION; GENOME; RICE; NETWORKS; PROTEINS; TOOLKIT; ORYZA AB There are a large number of non-family' (NF) genes that do not cluster into families with three or more members per genome. While gene families have been extensively studied, a systematic analysis of NF genes has not been reported. We performed comparative studies on NF genes in 14 plant species. Based on the clustering of protein sequences, we identified similar to 94000 NF genes across these species that were divided into five evolutionary groups: Viridiplantae wide, angiosperm specific, monocot specific, dicot specific, and those that were species specific. Our analysis revealed that the NF genes resulted largely from less frequent gene duplications and/or a higher rate of gene loss after segmental duplication relative to genes in both low-copy-number families (LF; 310 copies per genome) and high-copy-number families (HF; >10 copies). Furthermore, we identified functions enriched in the NF gene set as compared with the HF genes. We found that NF genes were involved in essential biological processes shared by all plant lineages (e.g. photosynthesis and translation), as well as gene regulation and stress responses associated with phylogenetic diversification. In particular, our analysis of an Arabidopsis proteinprotein interaction network revealed that hub proteins with the top 10% most connections were over-represented in the NF set relative to the HF set. This research highlights the roles that NF genes may play in evolutionary and functional genomics research. C1 [Ye, Chu-Yu; Li, Ting; Yin, Hengfu; Weston, David J.; Tuskan, Gerald A.; Tschaplinski, Timothy J.; Yang, Xiaohan] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Ye, Chu-Yu; Tuskan, Gerald A.; Tschaplinski, Timothy J.; Yang, Xiaohan] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Yang, XH (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM yangx@ornl.gov RI Yin, Hengfu/H-1695-2012; Yang, Xiaohan/A-6975-2011; Tuskan, Gerald/A-6225-2011; OI Yin, Hengfu/0000-0002-0720-5311; Yang, Xiaohan/0000-0001-5207-4210; Tuskan, Gerald/0000-0003-0106-1289; Tschaplinski, Timothy/0000-0002-9540-6622 FU U.S. Department of Energy, Office of Biological and Environmental Research; US DOE BioEnergy Science Center; Oak Ridge National Laboratory; Office of Biological and Environmental Research in the DOE Office of Science; US Department of Energy [DE-AC05-00OR22725] FX We would like to thank S.D. Wullschleger for thoughtful and insightful comments on the manuscript. This work was supported by the U.S. Department of Energy, Office of Biological and Environmental Research, Genomic Science Program, the US DOE BioEnergy Science Center and the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory. The BioEnergy Science Center is a US Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. Oak Ridge National Laboratory is managed by UT-Battelle, LLC for the US Department of Energy under Contract Number DE-AC05-00OR22725. NR 44 TC 3 Z9 4 U1 2 U2 42 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0960-7412 J9 PLANT J JI Plant J. PD MAR PY 2013 VL 73 IS 5 BP 788 EP 797 DI 10.1111/tpj.12073 PG 10 WC Plant Sciences SC Plant Sciences GA 095UG UT WOS:000315359600007 PM 23145488 ER PT J AU Lindblom, SD Fakra, SC Landon, J Schulz, P Tracy, B Pilon-Smits, EAH AF Lindblom, Stormy Dawn Fakra, Sirine C. Landon, Jessica Schulz, Paige Tracy, Benjamin Pilon-Smits, Elizabeth A. H. TI Inoculation of Astragalus racemosus and Astragalus convallarius with selenium-hyperaccumulator rhizosphere fungi affects growth and selenium accumulation SO PLANTA LA English DT Article DE Plant-microbe interactions; Hyperaccumulation; Alternaria astragali; Fusarium acuminatum; mu-X-ray absorption near edge spectroscopy; mu-X-ray fluorescence mapping ID MOUNTAIN FRONT RANGE; INDIAN MUSTARD; SULFUR; PLANTS; ARABIDOPSIS; TOLERANCE; NONACCUMULATORS; VOLATILIZATION; SELENOCYSTEINE; BISULCATUS AB Little is known about how fungi affect plant selenium (Se) accumulation. Here we investigate the effects of two fungi on Se accumulation, translocation, and chemical speciation in the hyperaccumulator Astragalus racemosus and the non-accumulator Astragalus convallarius. The fungi, Alternaria astragali (A3) and Fusarium acuminatum (F30), were previously isolated from Astragalus hyperaccumulator rhizosphere. A3-inoculation enhanced growth of A. racemosus yet inhibited growth of A. convallarius. Selenium treatment negated these effects. F30 reduced shoot-to-root Se translocation in A. racemosus. X-ray microprobe analysis showed no differences in Se speciation between inoculation groups. The Astragalus species differed in Se localization and speciation. A. racemosus root-Se was distributed throughout the taproot and lateral root and was 90 % organic in the lateral root. The related element sulfur (S) was present as a mixture of organic and inorganic forms in the hyperaccumulator. Astragalus convallarius root-Se was concentrated in the extreme periphery of the taproot. In the lateral root, Se was exclusively in the vascular core and was only 49 % organic. These findings indicate differences in Se assimilation between the two species and differences between Se and S speciation in the hyperaccumulator. The finding that fungi can affect translocation may have applications in phytoremediation and biofortification. C1 [Lindblom, Stormy Dawn; Landon, Jessica; Schulz, Paige; Tracy, Benjamin; Pilon-Smits, Elizabeth A. H.] Colorado State Univ, Dept Biol, Ft Collins, CO 80523 USA. [Fakra, Sirine C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Pilon-Smits, EAH (reprint author), Colorado State Univ, Dept Biol, Ft Collins, CO 80523 USA. EM stormydawn2011@gmail.com; epsmits@lamar.colostate.edu FU National Science Foundation [IOS-0817748]; Office of Science, Basic Energy Sciences, and Division of Materials Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Ami Wangeline for providing the two fungal isolates, and Jose Rodolfo Valdez Barillas for helping with fungal cultivation and preparation. Funding for these studies was provided by National Science Foundation grant # IOS-0817748 to Elizabeth A. H. Pilon-Smits. The Advanced Light Source is supported by the Office of Science, Basic Energy Sciences, and Division of Materials Science of the U.S. Department of Energy (DE-AC02-05CH11231). NR 38 TC 6 Z9 8 U1 2 U2 51 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0032-0935 J9 PLANTA JI Planta PD MAR PY 2013 VL 237 IS 3 BP 717 EP 729 DI 10.1007/s00425-012-1789-5 PG 13 WC Plant Sciences SC Plant Sciences GA 096CZ UT WOS:000315382900006 PM 23117393 ER PT J AU Snellings, WM Corley, RA McMartin, KE Kirman, CR Bobst, SM AF Snellings, William M. Corley, Richard A. McMartin, Kenneth E. Kirman, Christopher R. Bobst, Soi M. TI Oral Reference Dose for ethylene glycol based on oxalate crystal-induced renal tubule degeneration as the critical effect SO REGULATORY TOXICOLOGY AND PHARMACOLOGY LA English DT Article DE Ethylene glycol; EG; Human-based oral RfD; Calcium oxalate crystal; Renal tubule degeneration; Concordance mode of action; Toxicokinetics; Toxicodynamics; HED ID CALCIUM-OXALATE; PRIMARY HYPEROXALURIA; SUBCHRONIC TOXICITY; PARA-AMINOHIPPURATE; DIETHYLENE GLYCOL; WISTAR RATS; CLEARANCE; CELLS; ACID; SENSITIVITY AB Several risk assessments have been conducted for ethylene glycol (EG). These assessments identified the kidney as the primary target organ for chronic effects. None of these assessments have incorporated the robust database of species-specific toxicokinetic and toxicodynamic studies with EG and its metabolites in defining uncertainty factors used in reference value derivation. Pertinent in vitro and in vivo studies related to one of these metabolites, calcium oxalate, and its role in crystal-induced nephropathy are summarized, and the weight of evidence to establish the mode of action for renal toxicity is reviewed. Previous risk assessments were based on chronic rat studies using a strain of rat that was later determined to be less sensitive to the toxic effects of EG. A recently published 12-month rat study using the more sensitive strain (Wistar) was selected to determine the point of departure for a new risk assessment This approach incorporated toxicokinetic and toxicodynamic data and used Benchmark Dose methods to calculate a Human Equivalent Dose. Uncertainty factors were chosen, depending on the quality of the studies available, the extent of the database, and scientific judgment. The Reference Dose for long-term repeat oral exposure to EG was determined to be 15 mg/kg bw/d. (C) 2012 Elsevier Inc. All rights reserved. C1 [Snellings, William M.] Snellings Toxicol Consulting LLC, Ridgefield, CT 06877 USA. [Corley, Richard A.] Battelle Pacific NW Div, Richland, WA 99352 USA. [McMartin, Kenneth E.] Louisiana State Univ, Hlth Sci Ctr, Shreveport, LA 71130 USA. [Kirman, Christopher R.] Summit Toxicol LLP, Orange Village, OH 44022 USA. [Bobst, Soi M.] Shell Oil Co, Houston, TX 77002 USA. EM toxdoc143@aol.com FU American Chemistry Council Ethylene Glycol/Ethylene Oxide Panel FX This work was sponsored by the American Chemistry Council Ethylene Glycol/Ethylene Oxide Panel. NR 93 TC 0 Z9 0 U1 0 U2 7 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0273-2300 J9 REGUL TOXICOL PHARM JI Regul. Toxicol. Pharmacol. PD MAR PY 2013 VL 65 IS 2 BP 229 EP 241 DI 10.1016/j.yrtph.2012.12.005 PG 13 WC Medicine, Legal; Pharmacology & Pharmacy; Toxicology SC Legal Medicine; Pharmacology & Pharmacy; Toxicology GA 096UG UT WOS:000315429200007 PM 23266425 ER PT J AU Nikiforov, MP Strzalka, J Darling, SB AF Nikiforov, Maxim P. Strzalka, Joseph Darling, Seth B. TI Delineation of the effects of water and oxygen on the degradation of organic photovoltaic devices SO SOLAR ENERGY MATERIALS AND SOLAR CELLS LA English DT Article DE Organic photovoltaics; Charge transport; Degradation; OPV ID HETEROJUNCTION SOLAR-CELLS; LIFETIMES; DIFFUSION; TRANSPORT; ENCAPSULATION; DISSOCIATION; MECHANISM; SILICA; MEHPPV AB Performance degradation is one of the most important metrics for the evaluation of solar cells. In this paper we show that water is the primary species determining the degradation rate of electrical properties of Al/Ca/P3HT:PC61BM/PEDOT:PSS/ITO photovoltaic cells. This is accomplished by varying the diffusion rate of reactive species (oxygen, water) present in air through solar cell encapsulation with polyethylene terephthalate (PET), Kapton and silica glass. (C) 2012 Elsevier B.V. All rights reserved. C1 [Nikiforov, Maxim P.; Darling, Seth B.] Argonne Natl Lab, Centerfor Nanoscale Mat, Argonne, IL 60439 USA. [Strzalka, Joseph] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. [Darling, Seth B.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. RP Nikiforov, MP (reprint author), Argonne Natl Lab, Centerfor Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM maximnik@anl.gov FU Director's Fellowship Program; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX MPN is grateful to the Director's Fellowship Program for financial support. Use of the Center for Nanoscale Materials and the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract no. DE-AC02-06CH11357. NR 37 TC 25 Z9 25 U1 4 U2 97 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0248 J9 SOL ENERG MAT SOL C JI Sol. Energy Mater. Sol. Cells PD MAR PY 2013 VL 110 BP 36 EP 42 DI 10.1016/j.solmat.2012.06.028 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 095UO UT WOS:000315360700005 ER PT J AU Ulum, S Holmes, N Darwis, D Burke, K Kilcoyne, ALD Zhou, XJ Belcher, W Dastoor, P AF Ulum, Syahrul Holmes, Natalie Darwis, Darmawati Burke, Kerry Kilcoyne, A. L. David Zhou, Xiaojing Belcher, Warwick Dastoor, Paul TI Determining the structural motif of P3HT:PCBM nanoparticulate organic photovoltaic devices SO SOLAR ENERGY MATERIALS AND SOLAR CELLS LA English DT Article DE Morphology; OPV; Nanoparticle; Solar paint ID HETEROJUNCTION SOLAR-CELLS; PHASE-SEPARATION; THIN-FILMS; POLYMER; P3HT/PCBM; POLY(3-HEXYLTHIOPHENE); PERFORMANCE; MORPHOLOGY; BLEND; WATER AB Poly(3-hexylthiophene) (P3HT):[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) blends are the most studied organic photovoltaic materials system and conventionally are processed into thin films via organic solvent based routes. Recently, the fabrication of OPV devices from water-dispersed nanoparticulate materials (solar paint) has attracted increasing interest since it offers the potential of morphological control coupled with device processing in the absence of an organic solvent. However, to date the reported efficiencies of nanoparticulate organic photovoltaic (NP-OPV) devices have been disappointingly low, reflecting a lack of understanding of the structural motif. In this letter, we probe directly the structural motif of P3HT:PCBM NP-OPV devices and show how NP morphology determines device function. (C) 2012 Elsevier B.V. All rights reserved. C1 [Ulum, Syahrul; Holmes, Natalie; Darwis, Darmawati; Burke, Kerry; Zhou, Xiaojing; Belcher, Warwick; Dastoor, Paul] Univ Newcastle, Ctr Organ Elect, Callaghan, NSW 2308, Australia. [Kilcoyne, A. L. David] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Dastoor, P (reprint author), Univ Newcastle, Ctr Organ Elect, Callaghan, NSW 2308, Australia. EM Paul.Dastoor@newcastle.edu.au RI DASTOOR, PAUL/G-7189-2013; Kilcoyne, David/I-1465-2013 FU University of Newcastle; Australian Solar Institute; Indonesian Directorate General of Higher Education (DIKTI); Commonwealth of Australia through the Access to Major Research Facilities Programme; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The University of Newcastle is gratefully acknowledged for a Ph.D. scholarship (K.B.). The Australian Solar Institute is acknowledged for a Ph.D. scholarship (N.H.). The Indonesian Directorate General of Higher Education (DIKTI) is acknowledged for Ph.D. scholarship funding (S.U., D.D.). We acknowledge financial support from the Commonwealth of Australia through the Access to Major Research Facilities Programme. The A.L.S. 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 29 TC 29 Z9 29 U1 1 U2 83 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0248 J9 SOL ENERG MAT SOL C JI Sol. Energy Mater. Sol. Cells PD MAR PY 2013 VL 110 BP 43 EP 48 DI 10.1016/j.solmat.2012.11.015 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 095UO UT WOS:000315360700006 ER PT J AU Deshmukh, SA Kamath, G Baker, GA Sumant, AV Sankaranarayanan, SKRS AF Deshmukh, Sanket A. Kamath, Ganesh Baker, Gary A. Sumant, Anirudha V. Sankaranarayanan, Subramanian K. R. S. TI The interfacial dynamics of water sandwiched between graphene sheets are governed by the slit width SO SURFACE SCIENCE LA English DT Article DE Interfacial dynamics; Hydrohobic surface; Molecular dynamics ID LIQUID WATER; MOLECULAR-DYNAMICS; VIBRATIONAL-SPECTRA; CARBON NANOTUBES; MONTE-CARLO; AB-INITIO; SIMULATION; CONFINEMENT; FILMS; GRAPHITE AB Atomic scale characterization and fluxional properties of water molecules in the vicinity of the graphene interface is carried out using molecular dynamics (MD) simulations. The structural properties of proximal water molecules near the graphene interface are strongly correlated to their vibrational densities of states while being studied as a function of the slit width of the graphene sheets. Our simulations indicate that the local orientation, ordering and solvation dynamics of interfacial water molecules are a strong function of the graphene slit width. Systematic trends in libration, bending, and stretching bands are correlated with local ordering of water molecules and hydrogen-bonding network. Smaller blue shifts in the intermolecular (OOO)-O-center dot center dot center dot-O-center dot center dot center dot bending mode and larger blue shifts in the (OO)-O-center dot center dot center dot intermolecular stretching modes of water molecules are observed for strongly confined water molecules in comparison to bulk water, which is attributed to the interfacial proximity effects resulting in the restricted transverse oscillations of confined water. The O-H stretching band is red-shifted for confined water in comparison to bulk water whereas the libration and bending bands for interfacial water are blue shifted with respect to bulk water. The observed frequency shifts are a consequence of the distortion of the tetrahedral order in confined water caused by lateral diffusion being reduced and also by changes in the distribution of hydrogen bonds. These simulations suggest that the extent of the shifts of confined water in comparison to bulk water are due to the proximity from the hydrophobic surface, their local confinement and hydrogen bonding status. (C) 2012 Elsevier B.V. All rights reserved. C1 [Deshmukh, Sanket A.; Sumant, Anirudha V.; Sankaranarayanan, Subramanian K. R. S.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Kamath, Ganesh; Baker, Gary A.] Univ Missouri, Dept Chem, Columbia, MO 65211 USA. RP Sankaranarayanan, SKRS (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700S Cass Ave, Argonne, IL 60439 USA. EM skrssank@anl.gov RI Baker, Gary/H-9444-2016 OI Baker, Gary/0000-0002-3052-7730 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; ACS PRF [51865-DNI10] FX Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors thank the computational facilities provided by CNM-ANL. Financial support from an ACS PRF grant (51865-DNI10) to GAB is gratefully acknowledged. NR 52 TC 12 Z9 12 U1 7 U2 104 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-6028 EI 1879-2758 J9 SURF SCI JI Surf. Sci. PD MAR PY 2013 VL 609 BP 129 EP 139 DI 10.1016/j.susc.2012.11.017 PG 11 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 099GJ UT WOS:000315609200021 ER PT J AU Ellis, ED Watkins, JP Tankersley, WG Phillips, JA Girardi, DJ AF Ellis, Elizabeth D. Watkins, Janice P. Tankersley, William G. Phillips, Joyce A. Girardi, David J. TI Occupational exposure and mortality among workers at three titanium dioxide plants SO AMERICAN JOURNAL OF INDUSTRIAL MEDICINE LA English DT Article DE cohort study; occupational exposure; titanium dioxide; titanium chloride; inhalation; mortality; lung cancer ID DU-PONT-COMPANY; COHORT MORTALITY; LUNG-CANCER; SURVEILLANCE; POPULATION AB Background A cohort of 3,607 workers employed in three DuPont titanium dioxide production facilities was followed from 1935 through 2006. Methods Combined and plant-specific cohort mortality was compared with the overall US population and other DuPont employees. The relationships between selected causes of death and annual cumulative exposures to titanium dioxide and chloride were investigated using Poisson regression methods to examine trends with increasing exposure. Results Among the 833 deaths, no causes of deaths were statistically significantly elevated either overall or plant-specific when compared to the US population. Compared to DuPont workers, statistically significantly elevated SMRs for all causes, all cancers, and lung cancers were found driven by the workers at the oldest plant. Comparing increasing exposure groups to the lowest group, disease risk did not increase with exposure. Conclusions There was no indication of a positive association between occupational exposure and death from all causes, all cancers, lung cancers, non-malignant respiratory disease, or all heart disease. Am. J. Ind. Med. 56:282291, 2013. (c) 2012 Wiley Periodicals, Inc. C1 [Ellis, Elizabeth D.; Watkins, Janice P.; Tankersley, William G.; Phillips, Joyce A.; Girardi, David J.] Oak Ridge Associated Univ, Ctr Epidemiol Res, Oak Ridge, TN 37831 USA. RP Ellis, ED (reprint author), Oak Ridge Associated Univ, Ctr Epidemiol Res, POB 117,MS 45, Oak Ridge, TN 37831 USA. EM Betsy.Ellis@orau.org FU E. I. du Pont de Nemours and Company; DuPont FX We would like to thank the Vital Records Departments of the various states for providing death certificates of workers who died prior to 1979. This work was funded in its entirety through a contract with E. I. du Pont de Nemours and Company. As stipulated in our contract with DuPont, the funder exercised no control over the conduct of the study, the writing of the manuscript, or the submission for publication. All sources of support: This work was funded in its entirety through a contract with E. I. du Pont de Nemours and Company. Oak Ridge Associated Universities (ORAU) is a University consortium leveraging the scientific strength of major research institutions to advance science and education by partnering with national laboratories, government agencies, and private industry. ORAU manages the Oak Ridge Institute for Science and Education for the US Department of Energy. NR 14 TC 4 Z9 5 U1 6 U2 15 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0271-3586 J9 AM J IND MED JI Am. J. Ind. Med. PD MAR PY 2013 VL 56 IS 3 BP 282 EP 291 DI 10.1002/ajim.22137 PG 10 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA 093MR UT WOS:000315196500003 PM 23143834 ER PT J AU Ha, SJ Kim, H Lin, YP Jang, MU Galazka, JM Kim, TJ Cate, JHD Jin, YS AF Ha, Suk-Jin Kim, Heejin Lin, Yuping Jang, Myoung-Uoon Galazka, Jonathan M. Kim, Tae-Jip Cate, Jamie H. D. Jin, Yong-Su TI Single Amino Acid Substitutions in HXT2.4 from Scheffersomyces stipitis Lead to Improved Cellobiose Fermentation by Engineered Saccharomyces cerevisiae SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID PICHIA-STIPITIS; SATURATION MUTAGENESIS; ENZYMATIC-SYNTHESIS; XYLOSE; BIOFUELS; ETHANOL; STRAIN; YEAST; GLUCOSE; GENE AB Saccharomyces cerevisiae cannot utilize cellobiose, but this yeast can be engineered to ferment cellobiose by introducing both cellodextrin transporter (cdt-1) and intracellular beta-glucosidase (gh1-1) genes from Neurospora crassa. Here, we report that an engineered S. cerevisiae strain expressing the putative hexose transporter gene HXT2.4 from Scheffersomyces stipitis and gh1-1 can also ferment cellobiose. This result suggests that HXT2.4p may function as a cellobiose transporter when HXT2.4 is overexpressed in S. cerevisiae. However, cellobiose fermentation by the engineered strain expressing HXT2.4 and gh1-1 was much slower and less efficient than that by an engineered strain that initially expressed cdt-1 and gh1-1. The rate of cellobiose fermentation by the HXT2.4-expressing strain increased drastically after serial subcultures on cellobiose. Sequencing and retransformation of the isolated plasmids from a single colony of the fast cellobiose-fermenting culture led to the identification of a mutation (A291D) in HXT2.4 that is responsible for improved cellobiose fermentation by the evolved S. cerevisiae strain. Substitutions for alanine (A291) of negatively charged amino acids (A291E and A291D) or positively charged amino acids (A291K and A291R) significantly improved cellobiose fermentation. The mutant HXT2.4(A291D) exhibited 1.5-fold higher K-m and 4-fold higher V-max values than those from wild-type HXT2.4, whereas the expression levels were the same. These results suggest that the kinetic properties of wild-type HXT2.4 expressed in S. cerevisiae are suboptimal, and mutations of A291 into bulky charged amino acids might transform HXT2.4p into an efficient transporter, enabling rapid cellobiose fermentation by engineered S. cerevisiae strains. C1 [Ha, Suk-Jin; Kim, Heejin; Jin, Yong-Su] Univ Illinois, Dept Food Sci & Human Nutr, Urbana, IL USA. [Ha, Suk-Jin; Kim, Heejin; Jin, Yong-Su] Univ Illinois, Inst Genom Biol, Urbana, IL USA. [Ha, Suk-Jin] Kangwon Natl Univ, Dept Bioengn & Technol, Chunchon, South Korea. [Jang, Myoung-Uoon; Kim, Tae-Jip] Chungbuk Natl Univ, Dept Food Sci & Technol, Cheongju, South Korea. [Lin, Yuping; Galazka, Jonathan M.; Cate, Jamie H. D.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Cate, Jamie H. D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Jin, YS (reprint author), Univ Illinois, Dept Food Sci & Human Nutr, Urbana, IL USA. EM ysjin@illinois.edu RI Jin, Yong-Su/L-4530-2013 FU Energy Biosciences Institute FX This work was supported by funding from the Energy Biosciences Institute to Yong-Su Jin. NR 37 TC 14 Z9 14 U1 0 U2 18 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD MAR PY 2013 VL 79 IS 5 BP 1500 EP 1507 DI 10.1128/AEM.03253-12 PG 8 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 089ES UT WOS:000314893300010 PM 23263959 ER PT J AU Jiang, HL He, Q He, ZL Hemme, CL Wu, LY Zhou, JZ AF Jiang, He-Long He, Qiang He, Zhili Hemme, Christopher L. Wu, Liyou Zhou, Jizhong TI Continuous Cellulosic Bioethanol Fermentation by Cyclic Fed-Batch Cocultivation SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID CLOSTRIDIUM-THERMOCELLUM; CONTINUOUS CULTURES; METABOLIC FLUX; THERMOANAEROBACTER; ETHANOL; BIOMASS; THERMOHYDROSULFURICUM; CELLULOLYTICUM; CONVERSION; BACTERIA AB Cocultivation of cellulolytic and saccharolytic microbial populations is a promising strategy to improve bioethanol production from the fermentation of recalcitrant cellulosic materials. Earlier studies have demonstrated the effectiveness of cocultivation in enhancing ethanolic fermentation of cellulose in batch fermentation. To further enhance process efficiency, a semicontinuous cyclic fed-batch fermentor configuration was evaluated for its potential in enhancing the efficiency of cellulose fermentation using cocultivation. Cocultures of cellulolytic Clostridium thermocellum LQRI and saccharolytic Thermoanaerobacter pseudethanolicus strain X514 were tested in the semicontinuous fermentor as a model system. Initial cellulose concentration and pH were identified as the key process parameters controlling cellulose fermentation performance in the fixed-volume cyclic fed-batch coculture system. At an initial cellulose concentration of 40 g liter(-1), the concentration of ethanol produced with pH control was 4.5-fold higher than that without pH control. It was also found that efficient cellulosic bioethanol production by cocultivation was sustained in the semicontinuous configuration, with bioethanol production reaching 474 mM in 96 h with an initial cellulose concentration of 80 g liter(-1) and pH controlled at 6.5 to 6.8. These results suggested the advantages of the cyclic fed-batch process for cellulosic bioethanol fermentation by the cocultures. C1 [Jiang, He-Long] Chinese Acad Sci, Nanjing Inst Geog & Limnol, State Key Lab Lake Sci & Environm, Nanjing, Jiangsu, Peoples R China. [Jiang, He-Long; He, Zhili; Hemme, Christopher L.; Wu, Liyou; Zhou, Jizhong] Univ Oklahoma, Inst Environm Genom, Norman, OK 73019 USA. [He, Qiang] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN USA. [He, Qiang] Univ Tennessee, Ctr Environm Biotechnol, Knoxville, TN 37932 USA. [Zhou, Jizhong] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. [Zhou, Jizhong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Zhou, JZ (reprint author), Univ Oklahoma, Inst Environm Genom, Norman, OK 73019 USA. EM jzhou@ou.edu RI He, Qiang/G-9061-2011; He, Zhili/C-2879-2012; Jiang, Helong/H-2709-2015 OI He, Qiang/0000-0002-7155-6474; FU NSF EPSCoR award [EPS 0814361]; Oklahoma Bioenergy Center (OBC), the State of Oklahoma; National Natural Science foundation of China [40971279, 51079139] FX This work was supported by the NSF EPSCoR award EPS 0814361 (Z.H. and J.Z.); by the Oklahoma Bioenergy Center (OBC), the State of Oklahoma (Z.H. and J.Z.); and by the National Natural Science foundation of China with 40971279 and 51079139 (H.-L.J.). NR 31 TC 6 Z9 6 U1 0 U2 54 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD MAR PY 2013 VL 79 IS 5 BP 1580 EP 1589 DI 10.1128/AEM.02617-12 PG 10 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 089ES UT WOS:000314893300019 PM 23275517 ER PT J AU Holmes, DE Giloteaux, L Barlett, M Chavan, MA Smith, JA Williams, KH Wilkins, M Long, P Lovley, DR AF Holmes, Dawn E. Giloteaux, Ludovic Barlett, Melissa Chavan, Milind A. Smith, Jessica A. Williams, Kenneth H. Wilkins, Michael Long, Philip Lovley, Derek R. TI Molecular Analysis of the In Situ Growth Rates of Subsurface Geobacter Species SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID URANIUM-CONTAMINATED GROUNDWATER; TARGETED OLIGONUCLEOTIDE PROBES; FLUORESCENT STAINING METHOD; FE(III) OXIDE REDUCTION; QUANTIFYING EXPRESSION; HARVESTING ELECTRODES; RIBOSOMAL-PROTEINS; REDUCING BACTERIA; ESCHERICHIA-COLI; DIVIDING CELLS AB Molecular tools that can provide an estimate of the in situ growth rate of Geobacter species could improve understanding of dissimilatory metal reduction in a diversity of environments. Whole-genome microarray analyses of a subsurface isolate of Geobacter uraniireducens, grown under a variety of conditions, identified a number of genes that are differentially expressed at different specific growth rates. Expression of two genes encoding ribosomal proteins, rpsC and rplL, was further evaluated with quantitative reverse transcription-PCR (qRT-PCR) in cells with doubling times ranging from 6.56 h to 89.28 h. Transcript abundance of rpsC correlated best (r(2) = 0.90) with specific growth rates. Therefore, expression patterns of rpsC were used to estimate specific growth rates of Geobacter species during an in situ uranium bioremediation field experiment in which acetate was added to the groundwater to promote dissimilatory metal reduction. Initially, increased availability of acetate in the groundwater resulted in higher expression of Geobacter rpsC, and the increase in the number of Geobacter cells estimated with fluorescent in situ hybridization compared well with specific growth rates estimated from levels of in situ rpsC expression. However, in later phases, cell number increases were substantially lower than predicted from rpsC transcript abundance. This change coincided with a bloom of protozoa and increased attachment of Geobacter species to solid phases. These results suggest that monitoring rpsC expression may better reflect the actual rate that Geobacter species are metabolizing and growing during in situ uranium bioremediation than changes in cell abundance. C1 [Holmes, Dawn E.] Western New England Univ, Dept Phys & Biol Sci, Springfield, MA USA. [Giloteaux, Ludovic; Barlett, Melissa; Chavan, Milind A.; Smith, Jessica A.; Lovley, Derek R.] Univ Massachusetts, Dept Microbiol, Amherst, MA 01003 USA. [Williams, Kenneth H.; Wilkins, Michael] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. [Long, Philip] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Holmes, DE (reprint author), Western New England Univ, Dept Phys & Biol Sci, Springfield, MA USA. EM dholmes@microbio.umass.edu RI Wilkins, Michael/A-9358-2013; Giloteaux, Ludovic/L-6986-2015; Williams, Kenneth/O-5181-2014; Long, Philip/F-5728-2013 OI Williams, Kenneth/0000-0002-3568-1155; Long, Philip/0000-0003-4152-5682 FU Office of Science (BER), U.S. Department of Energy [DE-SC0004080, DE-SC0004814, DE-FC02-02ER63446]; Integrated Field Research Challenge Site (IFRC) at Rifle, CO; Lawrence Berkeley National Laboratory's Sustainable Systems Scientific Focus Area; U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX Research at the University of Massachusetts was funded by the Office of Science (BER), U.S. Department of Energy, award no. DE-SC0004080 and DE-SC0004814, and Cooperative Agreement no. DE-FC02-02ER63446. Additional support for field research was equally supported through the Integrated Field Research Challenge Site (IFRC) at Rifle, CO, and the Lawrence Berkeley National Laboratory's Sustainable Systems Scientific Focus Area. The U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research, funded the work under contract DE-AC02-05CH11231 (Lawrence Berkeley National Laboratory; operated by the University of California). NR 64 TC 13 Z9 13 U1 1 U2 70 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD MAR PY 2013 VL 79 IS 5 BP 1646 EP 1653 DI 10.1128/AEM.03263-12 PG 8 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 089ES UT WOS:000314893300027 PM 23275510 ER PT J AU Jiang, ZF Xia, FF Johnson, KW Brown, CD Bartom, E Tuteja, JH Stevens, R Grossman, RL Brumin, M White, KP Ghanim, M AF Jiang, Zi-Feng Xia, Fangfang Johnson, Kipp W. Brown, Christopher D. Bartom, Elizabeth Tuteja, Jigyasa H. Stevens, Rick Grossman, Robert L. Brumin, Marina White, Kevin P. Ghanim, Murad TI Comparison of the Genome Sequences of "Candidatus Portiera aleyrodidarum" Primary Endosymbionts of the Whitefly Bemisia tabaci B and Q Biotypes SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID SYMBIONT; INSECTS AB "Candidatus Portiera aleyrodidarum" is the primary endosymbiont of whiteflies. We report two complete genome sequences of this bacterium from the worldwide invasive B and Q biotypes of the whitefly Bemisia tabaci. Differences in the two genome sequences may add insights into the complex differences in the biology of both biotypes. C1 [Jiang, Zi-Feng; Johnson, Kipp W.; Brown, Christopher D.; Tuteja, Jigyasa H.; Stevens, Rick; Grossman, Robert L.; White, Kevin P.] Univ Chicago, Inst Genom & Syst Biol, Chicago, IL 60637 USA. [Xia, Fangfang; Stevens, Rick] Argonne Natl Lab, Argonne, IL 60439 USA. [Bartom, Elizabeth] Univ Chicago, Ctr Res Informat, Chicago, IL 60637 USA. [Brumin, Marina; Ghanim, Murad] Agr Res Org, Volcani Ctr, Dept Entomol, IL-50250 Bet Dagan, Israel. RP Ghanim, M (reprint author), Agr Res Org, Volcani Ctr, Dept Entomol, IL-50250 Bet Dagan, Israel. EM kpwhite@uchicago.edu; ghanim@volcani.agri.gov.il RI Jiang, zifeng/B-1255-2012; OI Jiang, zifeng/0000-0001-9286-2190; Grossman, Robert/0000-0003-3741-5739; Bartom, Elizabeth/0000-0002-5618-2582; Brown, Christopher/0000-0002-3785-5008 FU United States-Israel Binational Agricultural Research and Development Fund (BARD) [IS-4062-07]; Israel Science Foundation [887/07]; Chicago Center for Systems Biology for the Research Experiences for Undergraduates (REU) [NIH P50 GM081892] FX This research was partially supported by grant IS-4062-07 from the United States-Israel Binational Agricultural Research and Development Fund (BARD) and by research grant 887/07 from the Israel Science Foundation to M.G. We thank the Chicago Center for Systems Biology for the Research Experiences for Undergraduates (REU; NIH P50 GM081892) fellowship offered to K.P.W. NR 15 TC 10 Z9 10 U1 0 U2 30 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD MAR PY 2013 VL 79 IS 5 BP 1757 EP 1759 DI 10.1128/AEM.02976-12 PG 3 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 089ES UT WOS:000314893300044 PM 23315735 ER PT J AU Choi, I Mao, XL Gonzalez, JJ Russo, RE AF Choi, Inhee Mao, Xianglei Gonzalez, J. Jhanis Russo, Richard E. TI Plasma property effects on spectral line broadening in double-pulse laser-induced breakdown spectroscopy SO APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING LA English DT Article ID EMISSION-SPECTROSCOPY; METALLIC SAMPLES; ABLATION; FEMTOSECOND; ENHANCEMENT; MECHANISMS; PRESSURE; DYNAMICS; URANIUM; SOLIDS AB Double-pulse Laser-Induced Breakdown Spectroscopy (LIBS) in an orthogonal configuration was used to investigate plasma temperature and electron density effects on Mg II emission spectral line broadening. The experiments were carried out with two Nd:YAG lasers, one operating at 355 nm for ablation and the other one at 1064 nm for plasma reheating in air at atmospheric pressure. Temporally resolved plasma temperature and electron density were measured at various delay times. Data in this study show prolonged emission of Mg II (280.27 nm) as well as enhancement of the signal intensity when using double-pulse excitation compared to the single-pulse case. An enhancement of similar to 8x was attained with a delay between the laser pulses equal to 1 mu s. The enhancement was accompanied by higher plasma temperature and increased electron density. The double-pulse LIBS configuration provides energy to sustain the plasma emission at a period in time when the linewidth is minimum, thereby improving the analytical capabilities of low spectral resolution instrumentation typically used in LIBS system. C1 [Choi, Inhee; Mao, Xianglei; Gonzalez, J. Jhanis; Russo, Richard E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Russo, RE (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM rerusso@lbl.gov FU U.S. Department of Energy through the National Nuclear Security Administration (NNSA); U.S. Department of Energy through the Office of Science, Basic Energy Sciences, Chemical Science Division; [DE-AC02-05CH11231] FX This work was supported by Contract No. DE-AC02-05CH11231 awarded by the U.S. Department of Energy through the National Nuclear Security Administration (NNSA) and Office of Science, Basic Energy Sciences, Chemical Science Division. NR 41 TC 4 Z9 5 U1 2 U2 61 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0947-8396 J9 APPL PHYS A-MATER JI Appl. Phys. A-Mater. Sci. Process. PD MAR PY 2013 VL 110 IS 4 BP 785 EP 792 DI 10.1007/s00339-012-7153-6 PG 8 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA 092YU UT WOS:000315159700007 ER PT J AU Lee, KG Bailey, S Bartsch, LE Carithers, W Dawson, KS Kirkby, D Lundgren, B Margala, D Palanque-Delabrouille, N Pieri, MM Schlegel, DJ Weinberg, DH Yeche, C Aubourg, E Bautista, J Bizyaev, D Blomqvist, M Bolton, AS Borde, A Brewington, H Busca, NG Croft, RAC Delubac, T Ebelke, G Eisenstein, DJ Font-Ribera, A Ge, J Hamilton, JC Hennawi, JF Ho, S Honscheid, K Le Goff, JM Malanushenko, E Malanushenko, V Miralda-Escude, J Myers, AD Noterdaeme, P Oravetz, D Pan, K Paris, I Petitjean, P Rich, J Rollinde, E Ross, NP Rossi, G Schneider, DP Simmons, A Snedden, S Slosar, A Spergel, DN Suzuki, N Viel, M Weaver, BA AF Lee, Khee-Gan Bailey, Stephen Bartsch, Leslie E. Carithers, William Dawson, Kyle S. Kirkby, David Lundgren, Britt Margala, Daniel Palanque-Delabrouille, Nathalie Pieri, Matthew M. Schlegel, David J. Weinberg, David H. Yeche, Christophe Aubourg, Eric Bautista, Julian Bizyaev, Dmitry Blomqvist, Michael Bolton, Adam S. Borde, Arnaud Brewington, Howard Busca, Nicolas G. Croft, Rupert A. C. Delubac, Timothee Ebelke, Garrett Eisenstein, Daniel J. Font-Ribera, Andreu Ge, Jian Hamilton, Jean-Christophe Hennawi, Joseph F. Ho, Shirley Honscheid, Klaus Le Goff, Jean-Marc Malanushenko, Elena Malanushenko, Viktor Miralda-Escude, Jordi Myers, Adam D. Noterdaeme, Pasquier Oravetz, Daniel Pan, Kaike Paris, Isabelle Petitjean, Patrick Rich, James Rollinde, Emmanuel Ross, Nicholas P. Rossi, Graziano Schneider, Donald P. Simmons, Audrey Snedden, Stephanie Slosar, Aneze Spergel, David N. Suzuki, Nao Viel, Matteo Weaver, Benjamin A. TI THE BOSS Ly alpha FOREST SAMPLE FROM SDSS DATA RELEASE 9 SO ASTRONOMICAL JOURNAL LA English DT Article DE intergalactic medium; methods: data analysis; quasars: absorption lines; quasars: emission lines ID DIGITAL SKY SURVEY; OSCILLATION SPECTROSCOPIC SURVEY; COLD DARK-MATTER; PROBABILITY-DISTRIBUTION FUNCTION; COLUMN DENSITY DISTRIBUTION; QUASI-STELLAR OBJECTS; 9TH DATA RELEASE; POWER SPECTRUM; GRAVITATIONAL COLLAPSE; INTERGALACTIC MEDIUM AB We present the BOSS Lyman-alpha (Ly alpha) Forest Sample from SDSS Data Release 9, comprising 54,468 quasar spectra with z(qso) > 2.15 suitable for Ly alpha forest analysis. This data set probes the intergalactic medium with absorption redshifts 2.0 < z alpha < 5.7 over an area of 3275 deg(2), and encompasses an approximate comoving volume of 20 h(-3) Gpc(3). With each spectrum, we have included several products designed to aid in Ly alpha forest analysis: improved sky masks that flag pixels where data may be unreliable, corrections for known biases in the pipeline estimated noise, masks for the cores of damped Ly alpha systems and corrections for their wings, and estimates of the unabsorbed continua so that the observed flux can be converted to a fractional transmission. The continua are derived using a principal component fit to the quasar spectrum redward of rest-frame Ly alpha (lambda > 1216 angstrom), extrapolated into the forest region and normalized by a linear function to fit the expected evolution of the Ly alpha forest mean flux. The estimated continuum errors are less than or similar to 5% rms. We also discuss possible systematics arising from uncertain spectrophotometry and artifacts in the flux calibration; global corrections for the latter are provided. Our sample provides a convenient starting point for users to analyze clustering in BOSS Ly alpha forest data, and it provides a fiducial data set that can be used to compare results from different analyses of baryon acoustic oscillations in the Ly alpha forest. The full data set is available from the SDSS-III DR9 Web site. C1 [Lee, Khee-Gan; Hennawi, Joseph F.] Max Planck Inst Astron, D-69115 Heidelberg, Germany. [Bailey, Stephen; Carithers, William; Schlegel, David J.; Font-Ribera, Andreu; Ross, Nicholas P.; Suzuki, Nao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Bartsch, Leslie E.; Croft, Rupert A. C.; Ho, Shirley] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA. [Bartsch, Leslie E.; Croft, Rupert A. C.; Ho, Shirley] Carnegie Mellon Univ, Bruce & Astrid McWilliams Ctr Cosmol, Pittsburgh, PA 15213 USA. [Dawson, Kyle S.; Bolton, Adam S.] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. [Kirkby, David; Margala, Daniel; Blomqvist, Michael] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [Lundgren, Britt] Univ Wisconsin, Dept Astron, Madison, WI 53706 USA. [Palanque-Delabrouille, Nathalie; Yeche, Christophe; Borde, Arnaud; Delubac, Timothee; Le Goff, Jean-Marc; Rich, James; Rossi, Graziano] CEA, Ctr Saclay, Irfu SPP, F-91191 Gif Sur Yvette, France. [Pieri, Matthew M.; Rossi, Graziano] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. [Weinberg, David H.] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA. [Weinberg, David H.] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA. [Aubourg, Eric; Bautista, Julian; Busca, Nicolas G.; Hamilton, Jean-Christophe] Univ Paris 07, APC, CNRS IN2P3, Observ Paris,CEA, Paris, France. [Bizyaev, Dmitry; Brewington, Howard; Ebelke, Garrett; Malanushenko, Elena; Malanushenko, Viktor; Oravetz, Daniel; Pan, Kaike; Simmons, Audrey; Snedden, Stephanie] Apache Point Observ, Sunspot, NM 88349 USA. [Eisenstein, Daniel J.] Harvard Univ, Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Font-Ribera, Andreu] Univ Zurich, Inst Theoret Phys, CH-8057 Zurich, Switzerland. [Ge, Jian] Univ Florida, Dept Astron, Bryant Space Sci Ctr, Gainesville, FL 32611 USA. [Honscheid, Klaus] Ohio State Univ, Dept Phys, Columbus, OH 43210 USA. [Honscheid, Klaus] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA. [Miralda-Escude, Jordi] Inst Catalana Recerca & Estudis Avancats, Barcelona, Catalonia, Spain. [Miralda-Escude, Jordi] Univ Barcelona IEEC, Inst Ciencies Cosmos, Barcelona 08028, Catalonia, Spain. [Myers, Adam D.] Univ Wyoming, Dept Phys & Astron, Laramie, WY 82071 USA. [Noterdaeme, Pasquier; Paris, Isabelle; Petitjean, Patrick; Rollinde, Emmanuel] Univ Paris 06, Inst Astrophys Paris, F-75014 Paris, France. [Noterdaeme, Pasquier; Paris, Isabelle; Petitjean, Patrick; Rollinde, Emmanuel] CNRS, F-75014 Paris, France. [Schneider, Donald P.] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA. [Schneider, Donald P.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Slosar, Aneze] Bldg 510 Brookhaven Natl Lab, Upton, NY 11973 USA. [Spergel, David N.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Viel, Matteo] Osserv Astron Trieste, INAF, I-34131 Trieste, Italy. [Viel, Matteo] INFN Natl Inst Nucl Phys, I-34127 Trieste, Italy. [Weaver, Benjamin A.] New York Univ, Ctr Cosmol & Particle Phys, New York, NY 10003 USA. RP Lee, KG (reprint author), Max Planck Inst Astron, Konigstuhl 17, D-69115 Heidelberg, Germany. EM lee@mpia.de RI Le Goff, Jean-Marc/E-7629-2013; Spergel, David/A-4410-2011; Ho, Shirley/P-3682-2014; Croft, Rupert/N-8707-2014; OI Ho, Shirley/0000-0002-1068-160X; Croft, Rupert/0000-0003-0697-2583; Kirkby, David/0000-0002-8828-5463; Miralda-Escude, Jordi/0000-0002-2316-8370; Viel, Matteo/0000-0002-2642-5707 FU European Union [PIIF-GA-2011-301665]; Alfred P. Sloan Foundation; National Science Foundation; U.S. Department of Energy Office of Science; University of Arizona; Brazilian Participation Group; Brookhaven National Laboratory; University of Cambridge; Carnegie Mellon University; University of Florida; French Participation Group; German Participation Group; Harvard University; Instituto de Astrofisica de Canarias; Michigan State/Notre Dame/JINA Participation Group; Johns Hopkins University; Lawrence Berkeley National Laboratory; Max Planck Institute for Astrophysics; Max Planck Institute for Extraterrestrial Physics; New Mexico State University; New York University; Ohio State University; Pennsylvania State University; University of Portsmouth; Princeton University; Spanish Participation Group, University of Tokyo; University of Utah; Vanderbilt University; University of Virginia; University of Washington; Yale University FX The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement No. [PIIF-GA-2011-301665].; Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, and the U.S. Department of Energy Office of Science. The SDSS-III Web site is http://www.sdss3.org/.; SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration including the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, University of Cambridge, Carnegie Mellon University, University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Portsmouth, Princeton University, the Spanish Participation Group, University of Tokyo, University of Utah, Vanderbilt University, University of Virginia, University of Washington, and Yale University. NR 62 TC 29 Z9 29 U1 2 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-6256 J9 ASTRON J JI Astron. J. PD MAR PY 2013 VL 145 IS 3 AR 69 DI 10.1088/0004-6256/145/3/69 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 089XU UT WOS:000314944100017 ER PT J AU Pober, JC Parsons, AR DeBoer, DR McDonald, P McQuinn, M Aguirre, JE Ali, Z Bradley, RF Chang, TC Morales, MF AF Pober, Jonathan C. Parsons, Aaron R. DeBoer, David R. McDonald, Patrick McQuinn, Matthew Aguirre, James E. Ali, Zaki Bradley, Richard F. Chang, Tzu-Ching Morales, Miguel F. TI THE BARYON ACOUSTIC OSCILLATION BROADBAND AND BROAD-BEAM ARRAY: DESIGN OVERVIEW AND SENSITIVITY FORECASTS SO ASTRONOMICAL JOURNAL LA English DT Article DE cosmological parameters; distance scale; instrumentation: interferometers; large-scale structure of universe; techniques: interferometric ID MICROWAVE BACKGROUND EXPERIMENTS; COSMIC COMPLEMENTARITY; INTERGALACTIC MEDIUM; REDSHIFT SURVEYS; POWER SPECTRUM; 21-CM EMISSION; DARK ENERGY; REIONIZATION; GALAXIES; SCALE AB This work describes a new instrument optimized for a detection of the neutral hydrogen 21 cm power spectrum between redshifts of 0.5 and 1.5: the Baryon Acoustic Oscillation Broadband and Broad-beam (BAOBAB) array. BAOBAB will build on the efforts of a first generation of 21 cm experiments that are targeting a detection of the signal from the Epoch of Reionization at z similar to 10. At z similar to 1, the emission from neutral hydrogen in self-shielded overdense halos also presents an accessible signal, since the dominant, synchrotron foreground emission is considerably fainter than at redshift 10. The principle science driver for these observations are baryon acoustic oscillations in the matter power spectrum which have the potential to act as a standard ruler and constrain the nature of dark energy. BAOBAB will fully correlate dual-polarization antenna tiles over the 600-900 MHz band with a frequency resolution of 300 kHz and a system temperature of 50 K. The number of antennas will grow in staged deployments, and reconfigurations of the array will allow for both traditional imaging and high power spectrum sensitivity operations. We present calculations of the power spectrum sensitivity for various array sizes, with a 35 element array measuring the cosmic neutral hydrogen fraction as a function of redshift, and a 132 element system detecting the BAO features in the power spectrum, yielding a 1.8% error on the z similar to 1 distance scale, and, in turn, significant improvements to constraints on the dark energy equation of state over an unprecedented range of redshifts from similar to 0.5 to 1.5. C1 [Pober, Jonathan C.; Parsons, Aaron R.; McQuinn, Matthew; Ali, Zaki] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [DeBoer, David R.] Univ Calif Berkeley, Radio Astron Lab, Berkeley, CA 94720 USA. [McDonald, Patrick] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. [Aguirre, James E.] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19104 USA. [Bradley, Richard F.] Univ Virginia, Dept Astron, Charlottesville, VA 22903 USA. [Bradley, Richard F.] Univ Virginia, Dept Elect & Comp Engn, Charlottesville, VA USA. [Bradley, Richard F.] Natl Radio Astron Observ, Charlottesville, VA USA. [Chang, Tzu-Ching] Acad Sinica, Inst Astron & Astrophys, Taipei 115, Taiwan. [Morales, Miguel F.] Univ Washington, Dept Phys, Seattle, WA 98195 USA. RP Pober, JC (reprint author), Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. OI McDonald, Patrick/0000-0001-8346-8394; Pober, Jonathan/0000-0002-3492-0433 NR 48 TC 35 Z9 35 U1 0 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-6256 EI 1538-3881 J9 ASTRON J JI Astron. J. PD MAR PY 2013 VL 145 IS 3 AR 65 DI 10.1088/0004-6256/145/3/65 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 089XU UT WOS:000314944100013 ER PT J AU Polivka, T Chabera, P Kerfeld, CA AF Polivka, Tomas Chabera, Pavel Kerfeld, Cheryl A. TI Carotenoid-protein interaction alters the S-1 energy of hydroxyechinenone in the Orange Carotenoid Protein SO BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS LA English DT Article DE Photoprotection; Cyanobacteria; Carotenoid; Orange Carotenoid Protein; Femtosecond transient absorption spectroscopy ID SYNECHOCYSTIS PCC 6803; CHARGE-TRANSFER STATE; EXCITED-STATES; PHOTOPROTECTIVE MECHANISM; SPECTROSCOPIC PROPERTIES; ULTRAFAST DYNAMICS; TRIPLET-STATES; CYANOBACTERIA; LIGHT; FLUORESCENCE AB The Orange Carotenoid Protein (OCP) is a photoactive water soluble protein that is crucial for photoprotection in cyanobacteria. When activated by blue-green light, it triggers quenching of phycobilisome fluorescence and regulates energy flow from the phycobilisome to the reaction center. The OCP contains a single pigment, the carotenoid 3'-hydroxyechinenone (hECN). Binding to the OCP causes a conformational change in hECN leading to an extension of its effective conjugation length. We have determined the S-1 energy of hECN in organic solvent and compared it with the S-1 energy of hECN bound to the OCP. In methanol and n-hexane, hECN has an S-1 energy of 14,300 cm(-1), slightly higher than carotenoids with shorter conjugation lengths such as zeaxanthin or beta-carotene; this is consistent with the proposal that the presence of the conjugated carbonyl group in hECN increases its Si energy. The S-1 energy of hECN in organic solvent is independent of solvent polarity. Upon binding to the OCP, the S-1 energy of hECN is further increased to 14,700 cm(-1), underscoring the importance of protein binding which twists the conjugated carbonyl group into s-trans conformation and enhances the effect of the carbonyl group. Activated OCP, however, has an S-1 energy of 14,000 cm(-1), indicating that significant changes in the vicinity of the conjugated carbonyl group occur upon activation. (C) 2012 Elsevier B.V. All rights reserved. C1 [Polivka, Tomas] Univ S Bohemia, Fac Sci, Ceske Budejovice 37005, Czech Republic. [Polivka, Tomas] Acad Sci Czech Republic, Ctr Biol, Ceske Budejovice 37005, Czech Republic. [Chabera, Pavel] Lund Univ, Dept Chem Phys, SE-22241 Lund, Sweden. [Kerfeld, Cheryl A.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Kerfeld, Cheryl A.] US DOE, Joint Genome Inst, Walnut Creek, CA USA. RP Polivka, T (reprint author), Univ S Bohemia, Fac Sci, Branisovska 31, Ceske Budejovice 37005, Czech Republic. EM tpolivka@jcu.cz RI Polivka, Tomas/G-9564-2014; Chabera, Pavel/B-4202-2014 OI Polivka, Tomas/0000-0002-6176-0420; Chabera, Pavel/0000-0002-0531-5138 FU Czech Ministry of Education [MSM6007665808, AV0Z50510513]; Czech Science Foundation [202/09/1330]; NSF [MCB 0851070] FX Research in Czech Republic was supported by grants from the Czech Ministry of Education (MSM6007665808 and AV0Z50510513), and the Czech Science Foundation (202/09/1330). CAK is supported by the NSF (MCB 0851070). NR 53 TC 19 Z9 20 U1 3 U2 53 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0005-2728 J9 BBA-BIOENERGETICS JI Biochim. Biophys. Acta-Bioenerg. PD MAR PY 2013 VL 1827 IS 3 BP 248 EP 254 DI 10.1016/j.bbabio.2012.10.005 PG 7 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA 094FS UT WOS:000315249000003 PM 23084967 ER PT J AU DeMartini, JD Pattathil, S Miller, JS Li, HJ Hahn, MG Wyman, CE AF DeMartini, Jaclyn D. Pattathil, Sivakumar Miller, Jeffrey S. Li, Hongjia Hahn, Michael G. Wyman, Charles E. TI Investigating plant cell wall components that affect biomass recalcitrance in poplar and switchgrass SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID ANTISENSE DOWN-REGULATION; ENZYMATIC DIGESTIBILITY; MONOCLONAL-ANTIBODY; LIGNIN CONTENT; PRETREATMENT; BIOFUELS; CELLULOSE; LOCATION; FEATURES; GRASSES AB One of the key barriers to low cost biological conversion of cellulosic biomass into renewable fuels and chemicals is the recalcitrance of plants to deconstruction by chemical, enzymatic, and/or microbial routes. A deeper understanding of the source of biomass recalcitrance is sorely needed so that specific cell wall chemical and structural features that limit the release of sugars can be identified in different plants. In this study, biomass from two phylogenetically different plants, the monocot switchgrass (Panicum virgatum) and the woody dicot poplar (Populus trichocarpa) were studied. Sets of samples that varied in composition and structure were generated from each native biomass via defined chemical and enzymatic extractions. The two native biomasses, as well as their extracted residues, were characterized, and the enzymatic digestibility of all samples was tested to shed light on substrate-related features that limit sugar release. Based on the results from this study, lignin and hemicellulose were found to influence the enzymatic digestibility of both poplar and switchgrass, but the degree of influence varied significantly. Xylan removal from switchgrass resulted in materials that achieved nearly 100% glucose yields at high enzyme loading in subsequent enzymatic hydrolysis, whereas chlorite extractions that reduced the lignin content had the most beneficial effect in poplar. While lignin content likely plays an important role in biomass recalcitrance particularly in plants such as poplar that contain higher levels of lignin, this work identified subsets of hemicellulose that were key recalcitrance-causing factors in switchgrass. The findings and research approach presented in this study strongly suggest that different strategies will need to be adopted when trying to engineer poplar and switchgrass for reduced recalcitrance or when designing processing conditions to efficiently convert a specific biomass feedstock into sugars. C1 [DeMartini, Jaclyn D.; Li, Hongjia; Wyman, Charles E.] Univ Calif Riverside, Chem & Environm Engn Dept, Riverside, CA 92507 USA. [DeMartini, Jaclyn D.; Li, Hongjia; Wyman, Charles E.] Univ Calif Riverside, Bourns Coll Engn, Ctr Environm Res & Technol, Riverside, CA 92507 USA. [Pattathil, Sivakumar; Miller, Jeffrey S.; Hahn, Michael G.] Univ Georgia, Complex Carbohydrate Res Ctr, Athens, GA 30602 USA. [Hahn, Michael G.] Univ Georgia, Dept Plant Biol, Athens, GA 30602 USA. [DeMartini, Jaclyn D.; Pattathil, Sivakumar; Miller, Jeffrey S.; Li, Hongjia; Hahn, Michael G.; Wyman, Charles E.] Oak Ridge Natl Lab, BioEnergy Sci Ctr BESC, Oak Ridge, TN 37831 USA. [DeMartini, Jaclyn D.] DuPont Ind Biosci, Palo Alto, CA 94304 USA. RP DeMartini, JD (reprint author), Univ Calif Riverside, Chem & Environm Engn Dept, Riverside, CA 92507 USA. EM Charles.wyman@ucr.edu OI , Sivakumar Pattathil/0000-0003-3870-4137 FU BioEnergy Science Center (BESC), a U.S. Department of Energy Bioenergy Research Center; Office of Biological and Environmental Research in the DOE Office of Science [DE-AC05-00OR22725]; Ford Motor Company; NSF Plant Genome Program [DBI-0421683, IOS-0923992] 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 through funding by grant DE-AC05-00OR22725. Gratitude is also 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 the University of California Riverside that augments support for many projects such as this. The generation of the CCRC series of plant cell wall glycan-directed monoclonal antibodies used in this work was supported by the NSF Plant Genome Program (DBI-0421683 and IOS-0923992). NR 42 TC 69 Z9 71 U1 9 U2 189 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PD MAR PY 2013 VL 6 IS 3 BP 898 EP 909 DI 10.1039/c3ee23801f PG 12 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 093BC UT WOS:000315165700025 ER PT J AU Chen, WF Wang, CH Sasaki, K Marinkovic, N Xu, W Muckerman, JT Zhu, Y Adzic, RR AF Chen, W. -F. Wang, C. -H. Sasaki, K. Marinkovic, N. Xu, W. Muckerman, J. T. Zhu, Y. Adzic, R. R. TI Highly active and durable nanostructured molybdenum carbide electrocatalysts for hydrogen production SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID TRANSITION-METAL CARBIDES; TUNGSTEN CARBIDE; EVOLUTION REACTION; CATALYTIC-ACTIVITY; THERMAL-DECOMPOSITION; AMMONIUM MOLYBDATE; NANOPARTICLES; WATER; NANOTUBES; EFFICIENT AB In an attempt to tailor low-cost, precious-metal-free electrocatalysts for water electrolysis in acid, molybdenum carbide (beta-Mo2C) nanoparticles are prepared by in situ carburization of ammonium molybdate on carbon nanotubes and XC-72R carbon black without using any gaseous carbon source. The formation of Mo2C is investigated by thermogravimetry and in situ X-ray diffraction. X-ray absorption analysis reveals that Mo2C nanoparticles are inlaid or anchored into the carbon supports, and the electronic modification makes the surface exhibit a relatively moderate Mo-H bond strength. It is found that carbon nanotube-supported Mo2C showed superior electrocatalytic activity and stability in the hydrogen evolution reaction (HER) compared to the bulk Mo2C. An overpotential of 63 mV for driving 1 mA cm(-2) of current density was measured for the nanotube-supported Mo2C catalysts; this exceeds the activity of analogous Mo2C catalysts. The enhanced electrochemical activity is facilitated by unique effects of the anchored structure coupled with the electronic modification. C1 [Chen, W. -F.; Wang, C. -H.; Sasaki, K.; Xu, W.; Muckerman, J. T.; Adzic, R. R.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Wang, C. -H.; Zhu, Y.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Marinkovic, N.] Univ Delaware, Dept Chem Engn, Newark, DE 19716 USA. RP Chen, WF (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM ksasaki@bnl.gov RI Muckerman, James/D-8752-2013; Xu, Wenqian/M-5906-2013; Marinkovic, Nebojsa/A-1137-2016 OI Marinkovic, Nebojsa/0000-0003-3579-3453 FU U.S. Department of Energy (DOE) [DE-AC02-98CH10886]; BNL Laboratory Directed Research and Development (LDRD) [10-015]; Synchrotron Catalysis Consortium, U.S. Department of Energy [DE-FG02-05ER15688] FX This work was carried out at Brookhaven National Laboratory (BNL) under contract DE-AC02-98CH10886 with the U.S. Department of Energy (DOE) and supported by BNL Laboratory Directed Research and Development (LDRD) Project no. 10-015. Beamlines X18B at the NSLS are supported in part by the Synchrotron Catalysis Consortium, U.S. Department of Energy Grant no. DE-FG02-05ER15688. XRD and TGA/DTA are carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory. NR 45 TC 291 Z9 292 U1 88 U2 589 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PD MAR PY 2013 VL 6 IS 3 BP 943 EP 951 DI 10.1039/c2ee23891h PG 9 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 093BC UT WOS:000315165700030 ER PT J AU Scheffe, JR McDaniel, AH Allendorf, MD Weimer, AW AF Scheffe, Jonathan R. McDaniel, Anthony H. Allendorf, Mark D. Weimer, Alan W. TI Kinetics and mechanism of solar-thermochemical H-2 production by oxidation of a cobalt ferrite-zirconia composite SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID CATION TRACER DIFFUSION; ATOMIC LAYER DEPOSITION; HYDROGEN-PRODUCTION; POINT-DEFECTS; IRON-OXIDE; STABILIZED ZIRCONIA; OXYGEN DIFFUSION; CYCLES; CHEMISTRY; MAGNETITE AB Accurate knowledge of water splitting kinetics is essential for the design and optimization of high-temperature thermochemical cycles for solar-driven fuel production, but such crucial data are unavailable for virtually all redox materials of potential practical value. We describe an investigation of the redox activity and oxidation kinetics of cobalt ferrite, a promising material for this application that is representative of a broader class of metal-substituted ferrites. To enable repetitive cycling, ferrites must be supported on another oxide to avoid sintering and deactivation. Consequently, we synthesized a composite material using atomic layer deposition of cobalt and iron oxides on zirconia, a commonly used ferrite "support", to create a well-controlled, uniformly distributed composition. Our results show that the support is not an innocent bystander and that dissolved iron within it reacts by a different mechanism than embedded iron oxide particles in the matrix. Samples were thermally reduced at 1450 degrees C under helium and oxidized with steam at realistic process temperatures ranging from 900 degrees C to 1400 degrees C. Experiments within a fluid-dynamically well-behaved stagnation-flow reactor, coupled with detailed numerical modelling of the transient H-2 production rates, allow us to effectively deconvolve experimental artefacts from intrinsic material behaviour over the entire time domain of the oxidation reaction. We find that second-order reaction and diffusion-limited mechanisms occur simultaneously at different oxidation rates and involve iron in two separate phases: (1) reduced Fe dissolved in the ZrO2 support and (2) iron oxide located at the interface between embedded ferrite particles and the zirconia matrix. Surprisingly, we also identified a catalytic mechanism occurring at the highest temperatures by which steady-state production of H-2 and O-2 occurs. The results reported here, which include Arrhenius rate constants for both oxidation mechanisms, will enable high-fidelity computational simulation of this complex, but promising approach to renewable fuel production. C1 [Scheffe, Jonathan R.; Weimer, Alan W.] Dept Chem & Biol Engn, Boulder, CO 80309 USA. [McDaniel, Anthony H.; Allendorf, Mark D.] Sandia Natl Labs, Livermore, CA 94551 USA. RP Scheffe, JR (reprint author), Swiss Fed Inst Technol, Dept Mech & Proc Engn, CH-8092 Zurich, Switzerland. EM amcdani@sandia.gov FU National Science Foundation [CBET 0966201]; U.S. Department of Energy; Laboratory Directed Research and Development at Sandia National Laboratories; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the National Science Foundation via Grant CBET 0966201, by the U.S. Department of Energy Fuel Cell Technologies Program via the Solar Thermochemical Hydrogen (STCH) directive, and by Laboratory Directed Research and Development at 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. NR 37 TC 38 Z9 39 U1 9 U2 132 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PD MAR PY 2013 VL 6 IS 3 BP 963 EP 973 DI 10.1039/c3ee23568h PG 11 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 093BC UT WOS:000315165700032 ER PT J AU Yang, Y Lightstone, FC Wong, SE AF Yang, Yue Lightstone, Felice C. Wong, Sergio E. TI Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap SO EXPERT OPINION ON DRUG DISCOVERY LA English DT Review DE computation; drug discovery; solvent; WaterMap ID HYDRATION SITE THERMODYNAMICS; INHOMOGENEOUS FLUID APPROACH; POISSON-BOLTZMANN EQUATION; LIQUID WATER; FREE-ENERGIES; DRUG DISCOVERY; MM-GB/SA; POTENTIAL FUNCTIONS; CRYSTAL-STRUCTURES; KINASE INHIBITORS AB Introduction: Water displacement plays critical role in several phases of drug discovery. Proper treatment of displacing water could improve enrichment in virtual screening and could lead to more successes in lead optimization. WaterMap has recently emerged as a promising approach in this regard; recent implementations of this protocol successfully explained various binding activity that were poorly understood previously, including the well-known super affinity associated with biotin binding to streptavidin. Areas covered: The review briefly discusses implicit and explicit solvent models and focuses on an application of inhomogeneous solvation theory - WaterMap. Furthermore, the review discusses various successful cases where the use of WaterMap explained selectivity in protein-ligand binding and provides discussion of the fundamentals and recently successful implementations of WaterMap. The authors also discuss the limitations of this protocol and list a few approaches that could extend its implementation to more cases. Expert opinion: WaterMap is a powerful tool for calculating the cost of desolvation for structural waters. In some cases, it proved useful in predicting relative binding free energy differences for congeneric ligands. The practical utility of WaterMap hinges in adequate application of the results in the context of all the thermodynamic contributions to binding. Potential improvements as well as integration into methods such like MM-GB/SA could extend its success. C1 [Yang, Yue; Lightstone, Felice C.; Wong, Sergio E.] Lawrence Livermore Natl Lab, Biosci & Biotechnol Div, Livermore, CA 94550 USA. RP Wong, SE (reprint author), Lawrence Livermore Natl Lab, Biosci & Biotechnol Div, 7000 East Ave, Livermore, CA 94550 USA. EM wong105@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Laboratory Directed Research and Development program LDRD [SI: 12-SI-004] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Also, the authors acknowledge support from the Laboratory Directed Research and Development program LDRD SI: 12-SI-004. Release number LLNL-JRNL-582572. NR 95 TC 15 Z9 15 U1 4 U2 52 PU INFORMA HEALTHCARE PI LONDON PA TELEPHONE HOUSE, 69-77 PAUL STREET, LONDON EC2A 4LQ, ENGLAND SN 1746-0441 EI 1746-045X J9 EXPERT OPIN DRUG DIS JI Expert. Opin. Drug Discov. PD MAR PY 2013 VL 8 IS 3 BP 277 EP 287 DI 10.1517/17460441.2013.749853 PG 11 WC Pharmacology & Pharmacy SC Pharmacology & Pharmacy GA 093BF UT WOS:000315166000003 PM 23286874 ER PT J AU Liu, HH Wei, MY Rutqvist, J AF Liu, Hui-Hai Wei, Ming-Yao Rutqvist, Jonny TI Normal-stress dependence of fracture hydraulic properties including two-phase flow properties SO HYDROGEOLOGY JOURNAL LA English DT Article DE Fractured rocks; Hydraulic properties; Multiphase flow; Hydro-mechanical processes; Fracture apertures ID ROCK FRACTURES; FLUID-FLOW; MECHANICAL PROPERTIES; SURFACE-ROUGHNESS; CUBIC LAW; JOINTS; CONDUCTIVITY; PERMEABILITY; DEFORMATION; CLOSURE AB A systematic approach has been developed for determining relationships between normal stress and fracture hydraulic properties, including two-phase flow properties. The development of a relationship between stress and fracture permeability (or fracture aperture and fracture closure) is based on a two-part Hooke's model (TPHM) that captures heterogeneous elastic-deformation processes at a macroscopic scale by conceptualizing the rock mass (or a fracture) into two parts with different mechanical properties. The developed relationship was verified using a number of datasets in the literature for fracture closure versus stress, and satisfactory agreements were obtained. TPHM was previously shown to be able to accurately represent testing data for porous media as well. Based on the consideration that fracture-aperture distributions under different normal stresses can be represented by truncated-Gaussian distributions, closed-form constitutive relationships were developed between capillary pressure, relative permeability and saturation, for deformable horizontal fractures. The usefulness of these relationships was demonstrated by their consistency with a laboratory dataset. C1 [Liu, Hui-Hai; Wei, Ming-Yao; Rutqvist, Jonny] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Liu, HH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Mail Stop 84-171, Berkeley, CA 94720 USA. EM hhliu@lbl.gov RI Rutqvist, Jonny/F-4957-2015 OI Rutqvist, Jonny/0000-0002-7949-9785 FU Office of Sequestration, Hydrogen, and Clean Coal Fuels of the US Department of Energy [DE-AC02-05CH11231] FX We thank Drs. Jim Houseworth, Daisuke Asahina, and Daniel Hawkes at Lawrence Berkeley National Laboratory for reviewing the initial version of the paper. We also appreciate the constructive comments from the associate editor (Dr. Philipp Blum) and two anonymous reviewers. This work was supported by the Assistant Secretary for Fossil Energy, Office of Sequestration, Hydrogen, and Clean Coal Fuels of the US Department of Energy under Contract No. DE-AC02-05CH11231. In particular, we would like to acknowledge In Salah JIP and their partners BP, Statoil, and Sonatrach for providing valuable discussions on the subject. NR 49 TC 19 Z9 20 U1 0 U2 60 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1431-2174 EI 1435-0157 J9 HYDROGEOL J JI Hydrogeol. J. PD MAR PY 2013 VL 21 IS 2 BP 371 EP 382 DI 10.1007/s10040-012-0915-6 PG 12 WC Geosciences, Multidisciplinary; Water Resources SC Geology; Water Resources GA 093SY UT WOS:000315213500006 ER PT J AU Zou, L Jones, BG AF Zou, Ling Jones, Barclay G. TI Heating surface material's effect on subcooled flow boiling heat transfer of R134a SO INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER LA English DT Article DE Subcooled flow boiling; Bubble dynamics; Nucleation site density; Surface material ID NUCLEATION SITE DENSITY; BUBBLE DETACHMENT DIAMETERS; CYLINDRICAL SURFACES; UNIFIED MODEL; REFRIGERANTS; PREDICTION; DEPARTURE; SYSTEMS; GROWTH AB In this study, subcooled flow boiling of R134a on copper (Cu) and stainless steel (SS) heating surfaces was experimentally investigated from both macroscopic and microscopic points of view. By utilizing a highspeed digital camera, bubble growth rate, bubble departure size, and nucleation site density, were able to be observed and analyzed from the microscopic point of view. Macroscopic characteristics of the subcooled flow boiling, such as heat transfer coefficient, were able to be measured as well. Experimental results showed that there are no obvious difference between the copper and the stainless surface with respect to bubble dynamics, such as contact angle, growth rate and departure size. On the contrary, the results clearly showed a trend that the copper surface had a better performance than the stainless steel surface in terms of heat transfer coefficient. It was also observed that wall heat fluxes on both surfaces were found highly correlated with nucleation site density, as bubble hydrodynamics are similar on these two surfaces. The difference between these two surfaces was concluded as results of different surface thermal conductivities. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Zou, Ling] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Jones, Barclay G.] Univ Illinois, Dept Nucl Plasma & Radiol Engn, Urbana, IL 61801 USA. RP Zou, L (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM Ling.Zou@inl.gov RI Zou, Ling/D-7577-2016 OI Zou, Ling/0000-0003-0664-0474 NR 35 TC 4 Z9 4 U1 1 U2 19 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0017-9310 EI 1879-2189 J9 INT J HEAT MASS TRAN JI Int. J. Heat Mass Transf. PD MAR PY 2013 VL 58 IS 1-2 BP 168 EP 174 DI 10.1016/j.ijheatmasstransfer.2012.11.036 PG 7 WC Thermodynamics; Engineering, Mechanical; Mechanics SC Thermodynamics; Engineering; Mechanics GA 090TB UT WOS:000315001800018 ER PT J AU Guzman, AM Beiza, MP Diaz, AJ Fischer, PF Ramos, JC AF Guzman, Amador M. Beiza, Maximiliano P. Diaz, Andres J. Fischer, Paul F. Ramos, Juan C. TI Flow and heat transfer characteristics in micro and mini communicating pressure driven channel flows by numerical simulations SO INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER LA English DT Article DE Communicating microchannels; Flow transition; Heat transfer enhancement ID SUSTAINED OSCILLATORY FLOWS; GROOVED CHANNELS; TRANSFER ENHANCEMENT; INCOMPRESSIBLE-FLOW; MOMENTUM TRANSPORT AB The flow and heat transfer characteristics are investigated in micro and mini communicating channel pressure driven flows by 2D numerical simulations using a computational method. The continuum based Navier-Stokes and continuity equations are solved by the Spectral Element Method (SEM). Flow and heat transfer characteristics are determined for 10 < Re < 227. The 2D communicating channel physical domain contains many blocks within the parallel,.upper and lower walls. A periodic computational domain of length 2 (L) over cap and an aspect ratio of r = (a) over cap/(2 (L) over cap) is used, where a is the height of block within the channel and (L) over cap is the periodic length. For low Reynolds number, viscous forces dominate and two stationary symmetric vortices are generated between blocks with very laminar parallel viscous flow in the upper and lower communicating channel. For moderate Reynolds numbers, numerical results show a transition scenario with two Hopf flow bifurcations, as the flow evolves from a laminar to a time-dependent flow regime. The first Hopf bifurcation B-1 occurs at a critical Reynolds number (Re-c1) leading to a periodic flow characterized by a frequency omega(1). A quasi periodic flow sets in for higher Reynolds numbers through a second Hopf flow bifurcation B-2 occurring at a critical Reynolds number (Re-c2 < Re-c1) with two frequencies omega(1) and omega(2), and a linear combinations of omega(1) and omega(2). The existence of either regime will depend on the previous flow regime, the process of furthering the Reynolds number from one condition to another, and the aspect ratio r. Numerical results show that Nusselt numbers are at least 50% larger in quasi periodic than in periodic and laminar flow regimes. The existence of periodic and quasi periodic flows leads to a heat transfer enhancement at the same Reynolds number. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Guzman, Amador M.] Pontificia Univ Catolica Santiago Chile, Dept Ingn Mecan & Met, Santiago, Chile. [Beiza, Maximiliano P.; Diaz, Andres J.] Univ Santiago Chile, Dept Ingn Mecan, Santiago, Chile. [Fischer, Paul F.] Argonne Natl Lab, Div Math & Comp Sci, Estac Cent, Argonne, IL 60439 USA. [Beiza, Maximiliano P.; Ramos, Juan C.] Univ Navarra, TECNUN Escuela Super Ingn San Sebastian, Dept Ingn Mecan, San Sebastian 20018, Spain. RP Guzman, AM (reprint author), Pontificia Univ Catolica Santiago Chile, Dept Ingn Mecan & Met, Ave Vicuna Mackenna 4860, Santiago, Chile. EM aguzman@ing.puc.cl RI Ramos, Juan Carlos/C-7626-2009; Guzman, Amador/F-9260-2013 FU Fondecyt, Pontificia Universidad Catolica de Chile, Universidad de Santiago de Chile [1100238]; TECNUN - Escuela Superior de Ingenieros de San Sebastian, Universidad de Navarra, Spain FX The authors acknowledge the support of the Fondecyt Grant 1100238, Pontificia Universidad Catolica de Chile, Universidad de Santiago de Chile, and TECNUN - Escuela Superior de Ingenieros de San Sebastian, Universidad de Navarra, Spain. NR 30 TC 0 Z9 0 U1 0 U2 22 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0017-9310 EI 1879-2189 J9 INT J HEAT MASS TRAN JI Int. J. Heat Mass Transf. PD MAR PY 2013 VL 58 IS 1-2 BP 568 EP 577 DI 10.1016/j.ijheatmasstransfer.2012.11.021 PG 10 WC Thermodynamics; Engineering, Mechanical; Mechanics SC Thermodynamics; Engineering; Mechanics GA 090TB UT WOS:000315001800055 ER PT J AU Kamenskyi, D Wosnitza, J Krzystek, J Aczel, AA Dabkowska, HA Dabkowski, AB Luke, GM Zvyagin, SA AF Kamenskyi, D. Wosnitza, J. Krzystek, J. Aczel, A. A. Dabkowska, H. A. Dabkowski, A. B. Luke, G. M. Zvyagin, S. A. TI High-field ESR Studies of the Quantum Spin Dimer System Ba3Cr2O8 SO JOURNAL OF LOW TEMPERATURE PHYSICS LA English DT Article DE Electron spin resonance; Field-induced phase transition; Dimers ID SRCU2(BO3)(2); TLCUCL3; STATE AB Results of systematic high-frequency electron spin resonance (ESR) studies of Ba3Cr2O8, a weakly coupled dimer system, in magnetic fields up to 25 T are reported. Two pairs of ESR gapped modes corresponding to transitions from a spin-singlet ground state to the first excited triplet states with gaps, Delta (AB) =563 GHz and Delta (CD) =399 GHz, are revealed below H (c1)=12.5 T. The detection of the ground-state excitations by means of ESR clearly indicates the presence of a non-secular term allowing these transitions. A complex structure of the microwave absorption spectrum in magnetic fields above H (c1) is observed, those peculiarities are discussed. C1 [Kamenskyi, D.; Wosnitza, J.; Zvyagin, S. A.] Helmholtz Zentrum Dresden Rossendorf, Dresden High Magnet Field Lab HLD, D-01328 Dresden, Germany. [Krzystek, J.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Aczel, A. A.; Dabkowska, H. A.; Dabkowski, A. B.; Luke, G. M.] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Aczel, A. A.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. RP Zvyagin, SA (reprint author), Helmholtz Zentrum Dresden Rossendorf, Dresden High Magnet Field Lab HLD, D-01328 Dresden, Germany. EM s.zvyagin@hzdr.de RI Zvyagin, Sergei/H-8389-2014; Kamenskyi, Dmytro/J-8530-2014; Luke, Graeme/A-9094-2010; Aczel, Adam/A-6247-2016; OI Aczel, Adam/0000-0003-1964-1943; Luke, Graeme/0000-0003-4762-1173 FU DFG; EuroMagNET II (EU) [228043]; NSF [DMR-0654118]; State of Florida; DOE FX We thank O. Cepas and J. Deisenhofer for helpful discussions. This work has partly been supported by the DFG and EuroMagNET II (EU contract No. 228043). A portion of this work was performed at the National High Magnetic Field Laboratory, Tallahassee, FL, which is supported by NSF Cooperative Agreement No. DMR-0654118, by the State of Florida, and by the DOE. NR 14 TC 6 Z9 6 U1 1 U2 25 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2291 J9 J LOW TEMP PHYS JI J. Low Temp. Phys. PD MAR PY 2013 VL 170 IS 5-6 BP 231 EP 235 DI 10.1007/s10909-012-0722-4 PG 5 WC Physics, Applied; Physics, Condensed Matter SC Physics GA 079PQ UT WOS:000314183900002 ER PT J AU Vishnu, A Song, SW Marquez, A Barker, K Kerbyson, D Cameron, K Balaji, P AF Vishnu, Abhinav Song, Shuaiwen Marquez, Andres Barker, Kevin Kerbyson, Darren Cameron, Kirk Balaji, Pavan TI Designing energy efficient communication runtime systems: a view from PGAS models SO JOURNAL OF SUPERCOMPUTING LA English DT Article DE Communication runtime system; DVFS; Energy efficiency; InfiniBand ID HIGH-PERFORMANCE; NETWORK AB As the march to the exascale computing gains momentum, energy consumption of supercomputers has emerged to be the critical roadblock. While architectural innovations are imperative in achieving computing of this scale, it is largely dependent on the systems software to leverage the architectural innovations. Parallel applications in many computationally intensive domains have been designed to leverage these supercomputers, with legacy two-sided communication semantics using Message Passing Interface. At the same time, Partitioned Global Address Space Models are being designed which provide global address space abstractions and one-sided communication for exploiting data locality and communication optimizations. PGAS models rely on one-sided communication runtime systems for leveraging high-speed networks to achieve best possible performance. In this paper, we present a design for Power Aware One-Sided Communication Llibrary - PASCoL. The proposed design detects communication slack, leverages Dynamic Voltage and Frequency Scaling (DVFS), and Interrupt driven execution to exploit the detected slack for energy efficiency. We implement our design and evaluate it using synthetic benchmarks for one-sided communication primitives, Put, Get, and Accumulate and uniformly noncontiguous data transfers. Our performance evaluation indicates that we can achieve significant reduction in energy consumption without performance loss on multiple one-sided communication primitives. The achieved results are close to the theoretical peak available with the experimental test bed. C1 [Vishnu, Abhinav; Marquez, Andres; Barker, Kevin; Kerbyson, Darren] Pacific NW Natl Lab, High Performance Comp Grp, Richland, WA 99352 USA. [Song, Shuaiwen; Cameron, Kirk] Virginia Polytechn Inst, Scalable Comp Lab, Blacksburg, VA USA. [Balaji, Pavan] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. RP Vishnu, A (reprint author), Pacific NW Natl Lab, High Performance Comp Grp, Richland, WA 99352 USA. EM abhinav.vishnu@pnl.gov; s562673@cs.vt.edu; andres.marquez@pnl.gov; kevin.barker@pnl.gov; darren.kerbyson@pnl.gov; cameron@cs.vt.edu; balaji@mcs.anl.gov FU National Science Foundation [0702182]; Office of Advanced Scientific Computing Research, Office of Science, US Department of Energy [DE-AC02-06CH11357] FX This work was supported in part by the National Science Foundation Grant # 0702182 and by Office of Advanced Scientific Computing Research, Office of Science, US Department of Energy, under Contract DE-AC02-06CH11357. NR 49 TC 5 Z9 5 U1 0 U2 6 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0920-8542 J9 J SUPERCOMPUT JI J. Supercomput. PD MAR PY 2013 VL 63 IS 3 BP 691 EP 709 DI 10.1007/s11227-011-0699-9 PG 19 WC Computer Science, Hardware & Architecture; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA 092ZV UT WOS:000315162400005 ER PT J AU Yang, L AF Yang, Lin TI Using an in-vacuum CCD detector for simultaneous small- and wide-angle scattering at beamline X9 SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE simultaneous; SAXS; WAXS; GISAXS; GID ID RAY-SCATTERING; INSTRUMENT AB The implementation of simultaneous small-and wide-angle X-ray scattering at beamline X9 of the National Synchrotron Light Source is described. By utilizing an in-vacuum CCD detector with a truncated cone-shaped head and positioned at similar to 20 degrees off-axis from the direct beam, the overlap of the scattering angle coverage between the wide-angle detector and the conventional small-angle detector is maximized. The combined q-range for measurements in transmission geometry is typically 0.006-2.0 angstrom(-1) at 13.5 keV, with overlapping data within the range similar to 0.1-0.2 angstrom(-1). Simultaneous data collection can also be performed in grazing-incident measurements of flat substrate-supported samples, in which case the wide-angle detector can collect the scattering data along the sample normal as well as parallel to the sample surface without blocking the direct beam. Data processing and correction procedures will be discussed and examples presented. C1 Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. RP Yang, L (reprint author), Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. EM lyang@bnl.gov RI Yang, Lin/D-5872-2013 OI Yang, Lin/0000-0003-1057-9194 FU US Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX The author thanks Dr Marc Allaire and Professor Hoichang Yang for providing the example data included in this manuscript. The construction of the X9 beamline was a joint effort by the NSLS and the CFN at BNL, with the CFN funding the equipment in the experimental station. The operations of NSLS and CFN are both supported by US Department of Energy, Office of Basic Energy Sciences, under contract No. DE-AC02-98CH10886. NR 17 TC 11 Z9 11 U1 0 U2 21 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0909-0495 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2013 VL 20 BP 211 EP 218 DI 10.1107/S0909049512048984 PN 2 PG 8 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA 089SG UT WOS:000314929700002 PM 23412476 ER PT J AU Sheridan, EJ Austin, CJD Aitken, JB Vogt, S Jolliffe, KA Harris, HH Rendina, LM AF Sheridan, Erin J. Austin, Christopher J. D. Aitken, Jade B. Vogt, Stefan Jolliffe, Katrina A. Harris, Hugh H. Rendina, Louis M. TI Synchrotron X-ray fluorescence studies of a bromine-labelled cyclic RGD peptide interacting with individual tumor cells SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE XRF; microprobe; RGD peptide; tumor cells ID ENDOTHELIAL GROWTH-FACTOR; ALPHA(V)BETA(3) INTEGRIN; LUNG-CELLS; ANGIOGENESIS; CHANNELS; EXPRESSION; POTASSIUM; APOPTOSIS; CANCER; BIOTRANSFORMATION AB The first example of synchrotron X-ray fluorescence imaging of cultured mammalian cells in cyclic peptide research is reported. The study reports the first quantitative analysis of the incorporation of a bromine-labelled cyclic RGD peptide and its effects on the biodistribution of endogenous elements (for example, K and Cl) within individual tumor cells. C1 [Sheridan, Erin J.; Austin, Christopher J. D.; Aitken, Jade B.; Jolliffe, Katrina A.; Rendina, Louis M.] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia. [Aitken, Jade B.] Australian Synchrotron, Clayton, Vic 3168, Australia. [Aitken, Jade B.] KEK, Inst Mat Struct Sci, Tsukuba, Ibaraki 3050801, Japan. [Vogt, Stefan] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. [Harris, Hugh H.] Univ Adelaide, Sch Chem & Phys, Adelaide, SA 5005, Australia. RP Rendina, LM (reprint author), Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia. EM lou.rendina@sydney.edu.au RI Jolliffe, Katrina/E-3834-2010; Vogt, Stefan/B-9547-2009; Vogt, Stefan/J-7937-2013; OI Jolliffe, Katrina/0000-0003-1100-4544; Vogt, Stefan/0000-0002-8034-5513; Vogt, Stefan/0000-0002-8034-5513; Harris, Hugh/0000-0002-3472-8628 FU Australian Synchrotron Research Program; Commonwealth of Australia under the Major National Research Facilities Program; US Department of Energy, Office of Science [W-31-109-Eng-38]; Australian Research Council; Sydney Cancer Research Fund FX We thank Dr I. Luck for assistance with the NMR studies, Dr K. Fisher for providing the ESI-MS data, and Dr K. Picker for assistance and advice with the HPLC purifications. We also thank the Australian Research Council and Sydney Cancer Research Fund for financial support. This research was supported by the Australian Synchrotron Research Program, which is funded by the Commonwealth of Australia under the Major National Research Facilities Program. The use of the Advanced Photon Source was supported by the US Department of Energy, Office of Science, under contract No. W-31-109-Eng-38. NR 61 TC 4 Z9 4 U1 2 U2 16 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0909-0495 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2013 VL 20 BP 226 EP 233 DI 10.1107/S0909049513001647 PN 2 PG 8 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA 089SG UT WOS:000314929700004 PM 23412478 ER PT J AU Shi, XB Ghose, S Dooryhee, E AF Shi, Xianbo Ghose, Sanjit Dooryhee, Eric TI Performance calculations of the X-ray powder diffraction beamline at NSLS-II SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE X-ray powder diffraction; beamline design; ray tracing; sagittally bent Laue crystal; instrumental resolution function ID BENT LAUE CRYSTALS; INSTRUMENTAL RESOLUTION FUNCTION; SYNCHROTRON-RADIATION; FOCUSING OPTICS AB The X-ray Powder Diffraction (XPD) beamline at the National Synchrotron Light Source II is a multi-purpose high-energy X-ray diffraction beamline with high throughput and high resolution. The beamline uses a sagittally bent double-Laue crystal monochromator to provide X-rays over a large energy range (3070 keV). In this paper the optical design and the calculated performance of the XPD beamline are presented. The damping wiggler source is simulated by the SRW code and a filter system is designed to optimize the photon flux as well as to reduce the heat load on the first optics. The final beamline performance under two operation modes is simulated using the SHADOW program. For the first time a multi-lamellar model is introduced and implemented in the ray tracing of the bent Laue crystal monochromator. The optimization and the optical properties of the vertical focusing mirror are also discussed. Finally, the instrumental resolution function of the XPD beamline is described in an analytical method. C1 [Shi, Xianbo] European Synchrotron Radiat Facil, F-38043 Grenoble, France. [Ghose, Sanjit; Dooryhee, Eric] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. RP Dooryhee, E (reprint author), Brookhaven Natl Lab, Photon Sci Directorate, POB 5000, Upton, NY 11973 USA. EM edooryhee@bnl.gov RI dooryhee, eric/D-6815-2013 FU US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. The authors would like to thank Dr Zhong Zhong, Dr Oleg Tchoubar (Brookhaven National Laboratory), Dr Margareta Rehak (Lawrence Livermore National Laboratory), Dr Michael Drakopoulos (Diamond Light Source), Dr Veijo Honkimaki and Dr Manuel Sanchez del Rio (European Synchrotron Radiation Facility) for helpful discussions about this work. NR 18 TC 3 Z9 3 U1 3 U2 26 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0909-0495 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2013 VL 20 BP 234 EP 242 DI 10.1107/S0909049512049175 PN 2 PG 9 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA 089SG UT WOS:000314929700005 PM 23412479 ER PT J AU Sobierajski, R Loch, RA van de Kruijs, RWE Louis, E von Blanckenhagen, G Gullikson, EM Siewert, F Wawro, A Bijkerk, F AF Sobierajski, Ryszard Loch, Rolf Antonie van de Kruijs, Robbert W. E. Louis, Eric von Blanckenhagen, Gisela Gullikson, Eric M. Siewert, Frank Wawro, Andrzej Bijkerk, Fred TI Mo/Si multilayer-coated amplitude-division beam splitters for XUV radiation sources SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE Mo/Si; multilayer; XUV; beam splitter; free-electron laser; amplitude division ID X-RAY LASER; LONGITUDINAL COHERENCE MEASUREMENTS; FREE-ELECTRON LASER; POLARIZATION ANALYSIS; PHASE-RETARDATION; OPTICS; FILMS; INTERFEROMETRY; SINGLE; PULSES AB Amplitude-division beam splitters for XUV radiation sources have been developed and extensively characterized. Mo/Si multilayer coatings were deposited on 50 nm-thick SiN membranes. By changing the multilayer structure (periodicity, number of bilayers, etc.) the intensity of the reflected and transmitted beams were optimized for selected incident radiation parameters (wavelength, incident angle). The developed optical elements were characterized by means of XUV reflectometry and transmission measurements, atomic force microscopy and optical interferometry. Special attention was paid to the spatial homogeneity of the optical response and reflected beam wavefront distortions. Here the results of the characterization are presented and improvements required for advanced applications at XUV free-electron lasers are identified. A flatness as low as 4 nm r.m.s. on 3 x 3 mm beam splitters and 22 nm r.m.s. on 10 x 10 mm beam splitters has been obtained. The high-spatial-frequency surface roughness was about 0.7-1 nm r.m.s. The middle-spatial-frequency roughness was in the range 0.2-0.8 nm r.m.s. The reflection and transmission of the beam splitters were found to be very homogeneous, with a deviation of less than 2% across the full optical element. C1 [Sobierajski, Ryszard; Loch, Rolf Antonie; van de Kruijs, Robbert W. E.; Louis, Eric; Bijkerk, Fred] FOM Inst DIFFER, NL-3439 MN Nieuwegein, Netherlands. [Sobierajski, Ryszard; Wawro, Andrzej] Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland. [von Blanckenhagen, Gisela] Carl Zeiss SMT GmbH, D-73447 Oberkochen, Germany. [Gullikson, Eric M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. [Siewert, Frank] Helmholtz Zentrum Berlin BESSY II, D-12489 Berlin, Germany. [Bijkerk, Fred] Mesa Inst Nanotechnol, NL-7500 AE Enschede, Netherlands. [Bijkerk, Fred] Univ Twente, NL-7500 AE Enschede, Netherlands. RP Loch, RA (reprint author), FOM Inst DIFFER, Edisonbaan 14, NL-3439 MN Nieuwegein, Netherlands. EM r.a.loch@differ.nl RI Sobierajski, Ryszard/E-7619-2012; Wawro, Andrzej/A-9103-2015 OI Wawro, Andrzej/0000-0001-8972-9284 FU Stichting voor Fundamenteel Onderzoek der Materie (FOM); Industrial Partnership Programmes 'eXtreme UV Multilayer Optics (XMO)'; 'Controlling photon and plasma induced processes at EUV optical surfaces (CP3E)' of FOM; Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) FX This work was supported by the 'Stichting voor Fundamenteel Onderzoek der Materie (FOM)' via funding of the pilot FEL optics activity at the FOM Institute-DIFFER. This work was also supported by the Industrial Partnership Programmes 'eXtreme UV Multilayer Optics (XMO)' and 'Controlling photon and plasma induced processes at EUV optical surfaces (CP3E)' of FOM with financial support from the 'Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)'. We also acknowledge Christian Buchholz and Christian Laubis of PTB/BESSY, Berlin, Germany, for their measurements. NR 43 TC 0 Z9 0 U1 3 U2 30 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0909-0495 EI 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2013 VL 20 BP 249 EP 257 DI 10.1107/S0909049512049990 PN 2 PG 9 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA 089SG UT WOS:000314929700007 PM 23412481 ER PT J AU Hiraoka, N Fukui, H Tanida, H Toyokawa, H Cai, YQ Tsuei, KD AF Hiraoka, N. Fukui, H. Tanida, H. Toyokawa, H. Cai, Y. Q. Tsuei, K. D. TI An X-ray Raman spectrometer for EXAFS studies on minerals: bent Laue spectrometer with 20 keV X-rays SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE X-ray Raman scattering; bent Laue analyzer; EXAFS; inelastic X-ray scattering ID SCATTERING; SPECTROSCOPY; EXCITATIONS; PERFORMANCE; RESOLUTION; MANTLE; MELT AB An X-ray Raman spectrometer for studies of local structures in minerals is discussed. Contrary to widely adopted back-scattering spectrometers using <= 10 keV X-rays, a spectrometer utilizing similar to 20 keV X-rays and a bent Laue analyzer is proposed. The 20 keV photons penetrate mineral samples much more deeply than 10 keV photons, so that high intensity is obtained owing to an enhancement of the scattering volume. Furthermore, a bent Laue analyzer provides a wide band-pass and a high reflectivity, leading to a much enhanced integrated intensity. A prototype spectrometer has been constructed and performance tests carried out. The oxygen K-edge in SiO2 glass and crystal (alpha-quartz) has been measured with energy resolutions of 4 eV (EXAFS mode) and 1.3 eV (XANES mode). Unlike methods previously adopted, it is proposed to determine the pre-edge curve based on a theoretical Compton profile and a Monte Carlo multiple-scattering simulation before extracting EXAFS features. It is shown that the obtained EXAFS features are reproduced fairly well by a cluster model with a minimal set of fitting parameters. The spectrometer and the data processing proposed here are readily applicable to high-pressure studies. C1 [Hiraoka, N.; Tsuei, K. D.] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. [Fukui, H.] Univ Hyogo, Grad Sch Med Sci, Kamigori, Hyogo 6791297, Japan. [Tanida, H.; Toyokawa, H.] Japan Synchrotron Radiat Res Inst, Sayo, Hyogo 6795198, Japan. [Cai, Y. Q.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Hiraoka, N (reprint author), Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. EM hiraoka@spring8.or.jp RI Cai, Yong/C-5036-2008 OI Cai, Yong/0000-0002-9957-6426 FU US Department of Energy, Office Basic Energy Science [DE-AC02-98CH10886] FX We thank Veijo Honkimaki (ESRF) for providing us with a code calculating the reflectivity of a bent crystal. We are grateful to Kenji Ishii (JAEA) for his help in operation of the PILATUS detector. The experiment was performed under approval of JASRI (No. 2008B4258) and NSRRC, Taiwan (No. 2008-3-071-6). YQC is supported by the US Department of Energy, Office Basic Energy Science, under Contract No. DE-AC02-98CH10886. NR 23 TC 12 Z9 12 U1 0 U2 29 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0909-0495 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2013 VL 20 BP 266 EP 271 DI 10.1107/S0909049512048789 PN 2 PG 6 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA 089SG UT WOS:000314929700009 PM 23412483 ER PT J AU Rutishauser, S Rack, A Weitkamp, T Kayser, Y David, C Macrander, AT AF Rutishauser, Simon Rack, Alexander Weitkamp, Timm Kayser, Yves David, Christian Macrander, Albert T. TI Heat bump on a monochromator crystal measured with X-ray grating interferometry SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE double-crystal monochromator; grating interferometry; wavefront characterization; heat bump ID DIFFERENTIAL PHASE-CONTRAST; WAVE-FRONT CHARACTERIZATION; SHEARING INTERFEROMETER; DIFFRACTION GRATINGS; OPTICS; PERFORMANCE; FABRICATION; RESOLUTION; RADIATION; BEAMLINE AB Deformation of the first crystal of an X-ray monochromator under the heat load of a high-power beam, commonly referred to as 'heat bump', is a challenge frequently faced at synchrotron beamlines. Here, quantitative measurements of the deformations of an externally water-cooled silicon (111) double-crystal monochromator tuned to a photon energy of 17.6 keV are reported. These measurements were made using two-dimensional hard X-ray grating interferometry, a technique that enables in situ at-wavelength wavefront investigations with high angular sensitivity. The observed crystal deformations were of the order of 100 nm in the meridional and 5 nm in the sagittal direction, which lead to wavefront slope errors of up to 4 mu rad in the meridional and a few hundred nanoradians in the sagittal direction. C1 [Rutishauser, Simon; Kayser, Yves; David, Christian] Paul Scherrer Inst, CH-5232 Villigen, Switzerland. [Rack, Alexander] European Synchrotron Radiat Facil, F-38043 Grenoble, France. [Weitkamp, Timm] Synchrotron Soleil, F-91192 Gif Sur Yvette, France. [Macrander, Albert T.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Rutishauser, S (reprint author), Paul Scherrer Inst, CH-5232 Villigen, Switzerland. EM simon.rutishauser@psi.ch RI Weitkamp, Timm/A-8975-2012; Alexander, Rack/C-9397-2012; Kayser, Yves/J-5605-2014 OI Weitkamp, Timm/0000-0002-0374-0472; Kayser, Yves/0000-0002-0301-2918 FU Karlsruhe Nano Micro Facility (KNMF); Helmholtz Research Infrastructure at Karlsruhe Institute of Technology (KIT); RTRA 'Digiteo' and RTRA 'Triangle de la Physique' [2009-034T, 2009-79D]; Argonne National Laboratory; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The authors would like to thank E. Reznikova and J. Mohr, KIT/IMT, for fabrication of the absorption gratings, I. Zanette for discussion and help with preliminary experiments, M. Ruiz Yaniz for help setting up the experiment, A. Khounsary for providing the copper calorimeter, and J. Hartwig for discussion. This work was carried out with the suppport of the Karlsruhe Nano Micro Facility (KNMF), a Helmholtz Research Infrastructure at Karlsruhe Institute of Technology (KIT). TW acknowledges support from RTRA 'Digiteo' and RTRA 'Triangle de la Physique' (grants 2009-034T and 2009-79D). Work performed at Argonne National Laboratory and ATM was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. NR 36 TC 14 Z9 14 U1 1 U2 16 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0909-0495 EI 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2013 VL 20 BP 300 EP 305 DI 10.1107/S0909049513001817 PN 2 PG 6 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA 089SG UT WOS:000314929700013 PM 23412487 ER PT J AU DeCaro, C Karunaratne, VN Bera, S Lurio, LB Sandy, AR Narayanan, S Sutton, M Winans, J Duffin, K Lehuta, J Karonis, N AF DeCaro, Curt Karunaratne, Vidanage Nuwan Bera, Sambhunath Lurio, Laurence B. Sandy, Alec R. Narayanan, Suresh Sutton, Mark Winans, John Duffin, Kirk Lehuta, Jon Karonis, Nicholas TI X-ray speckle visibility spectroscopy in the single-photon limit SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE speckle visibility; dynamics; XPCS; droplet analysis ID SCATTERING; DETECTORS AB The technique of speckle visibility spectroscopy has been employed for the measurement of dynamics using coherent X-ray scattering. It is shown that the X-ray contrast within a single exposure can be related to the relaxation time of the intermediate scattering function, and this methodology is applied to the diffusion of 72 nm-radius latex spheres in glycerol. Data were collected with exposure times as short as 2 ms by employing a resonant shutter. The weak scattering present for short exposures necessitated an analysis formalism based on the spatial correlation function of individual photon charge droplets on an area detector, rather than the usual methods employed for intensity correlations. It is demonstrated that this method gives good agreement between theory and experiment and thus holds promise for extending area-detector-based coherent scattering methods to the study of faster dynamics than previously obtainable. C1 [DeCaro, Curt; Karunaratne, Vidanage Nuwan; Bera, Sambhunath; Lurio, Laurence B.] No Illinois Univ, Dept Phys, De Kalb, IL 60615 USA. [Sandy, Alec R.; Narayanan, Suresh] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. [Sutton, Mark] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada. [Winans, John; Duffin, Kirk; Lehuta, Jon; Karonis, Nicholas] No Illinois Univ, Dept Comp Sci, De Kalb, IL 60615 USA. [Karonis, Nicholas] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. RP Lurio, LB (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60615 USA. EM llurio@niu.edu FU DOE [DE-SC0005135]; US Department of Energy, Office of Science, Office of Basic Energy Sciences, under DOE [DE-AC02-06CH11357] FX We would like to acknowledge the assistance of Raymond Ziegler for help at sector 8-ID-I of the Advanced Photon Source. This work was supported by DOE grant DE-SC0005135. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under DOE Contract No. DE-AC02-06CH11357. NR 16 TC 7 Z9 7 U1 2 U2 25 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0909-0495 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2013 VL 20 BP 332 EP 338 DI 10.1107/S0909049512051825 PN 2 PG 7 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA 089SG UT WOS:000314929700017 PM 23412491 ER PT J AU Lee, YJ Leverence, RC Smith, EA Valenstein, JS Kandel, K Trewyn, BG AF Lee, Young Jin Leverence, Rachael C. Smith, Erica A. Valenstein, Justin S. Kandel, Kapil Trewyn, Brian G. TI High-Throughput Analysis of Algal Crude Oils Using High Resolution Mass Spectrometry SO LIPIDS LA English DT Article DE Analytical chemistry; Analytical techniques; Mass spectrometry (MS) ID RESPONSIVE CONTROLLED-RELEASE; DELIVERY-SYSTEM; FATTY-ACIDS; MICROALGAE; SEQUESTRATION; NANOPARTICLES; IONIZATION; FEEDSTOCK; BIODIESEL; LIPIDS AB Lipid analysis often needs to be specifically optimized for each class of compounds due to its wide variety of chemical and physical properties. It becomes a serious bottleneck in the development of algae-based next generation biofuels when high-throughput analysis becomes essential for the optimization of various process conditions. We propose a high-resolution mass spectrometry-based high-throughput assay as a 'quick-and-dirty' protocol to monitor various lipid classes in algal crude oils. Atmospheric pressure chemical ionization was determined to be most effective for this purpose to cover a wide range of lipid classes. With an autosampler-LC pump set-up, we could analyze algal crude samples every one and half minutes, monitoring several lipid species such as TAG, DAG, squalene, sterols, and chlorophyll a. High-mass resolution and high-mass accuracy of the orbitrap mass analyzer provides confidence in the identification of these lipid compounds. MS/MS and MS3 analysis could be performed in parallel for further structural information, as demonstrated for TAG and DAG. This high-throughput method was successfully demonstrated for semi-quantitative analysis of algal oils after treatment with various nanoparticles. C1 [Lee, Young Jin; Leverence, Rachael C.; Smith, Erica A.; Valenstein, Justin S.; Kandel, Kapil; Trewyn, Brian G.] US DOE, Ames Lab, Ames, IA 50011 USA. [Lee, Young Jin; Smith, Erica A.; Valenstein, Justin S.; Kandel, Kapil; Trewyn, Brian G.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Lee, YJ (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA. EM yjlee@iastate.edu RI Lee, Young Jin/F-2317-2011 OI Lee, Young Jin/0000-0002-2533-5371 FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy [DE-FG26-0NT08854]; DOE [DE-AC02-07CH11358] FX We thank Adam Klein for his help in setting up the autosampler-LC configuration. This work is supported by U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (DE-FG26-0NT08854). The Ames Laboratory is operated by Iowa State University under DOE Contract DE-AC02-07CH11358. NR 19 TC 2 Z9 2 U1 4 U2 51 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 0024-4201 J9 LIPIDS JI Lipids PD MAR PY 2013 VL 48 IS 3 BP 297 EP 305 DI 10.1007/s11745-013-3757-7 PG 9 WC Biochemistry & Molecular Biology; Nutrition & Dietetics SC Biochemistry & Molecular Biology; Nutrition & Dietetics GA 094OT UT WOS:000315274400009 PM 23334939 ER PT J AU Daniel, WB Hengartner, NW Rivera, MK Powell, DR McPherson, TN AF Daniel, W. Brent Hengartner, Nicolas W. Rivera, Michael K. Powell, Dennis R. McPherson, Timothy N. TI An epidemiological model of spatial coupling for trips longer than the infectious period SO MATHEMATICAL BIOSCIENCES LA English DT Article DE Epidemiology; Model; International; Global; Pandemic; Influenza ID PANDEMIC INFLUENZA; MATHEMATICAL-MODEL; GLOBAL EPIDEMICS; AIR-TRAVEL; SPREAD; TRANSMISSION; MOBILITY; PREDICTABILITY; AIRCRAFT; NETWORK AB One of the standard methods of accounting for inter-population disease spread in equation-based epidemiology models is through a transportation operator. Implicit in the use of the transportation operator, however, is an assumption that daily travel volumes are small compared to overall population sizes, an assumption that can break down for modern rates of international travel or local commuter traffic. Alternative types of coupling have been proposed in the limit that trip durations are much shorter than the infectious period. We present an extension of these phenomenological models that relaxes both assumptions. We show that the approach produces more accurate results when assessing the impact of mitigative actions using modern travel volumes. (C) 2012 Published by Elsevier Inc. C1 [Daniel, W. Brent; Rivera, Michael K.; Powell, Dennis R.; McPherson, Timothy N.] Los Alamos Natl Lab, Decis Applicat Div, Los Alamos, NM 87545 USA. [Hengartner, Nicolas W.] Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Los Alamos, NM 87545 USA. RP Daniel, WB (reprint author), Los Alamos Natl Lab